data_27017 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and sidechain chemical shift assignments of the complex of calmodulin bound to a beta calcineurin A peptide ; _BMRB_accession_number 27017 _BMRB_flat_file_name bmr27017.str _Entry_type original _Submission_date 2017-01-27 _Accession_date 2017-01-27 _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 Fowler C. Andrew . 2 'Nunez Hernandez' Maria F. . 3 Shea Madeline A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1023 "13C chemical shifts" 798 "15N chemical shifts" 199 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-09-29 update author 'update entry citation' 2017-09-11 original author 'original release' stop_ _Original_release_date 2017-01-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone and side-chain resonance assignments of (Ca2+)4-calmodulin bound to beta calcineurin A CaMBD peptide ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28815458 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fowler C. Andrew . 2 'Nunez Hernandez' Maria F. . 3 O'Donnell Susan E. . 4 Yu Liping . . 5 Shea Madeline A. . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 11 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 275 _Page_last 280 _Year 2017 _Details . loop_ _Keyword EF-hand calcineurin 'calcium-binding protein' calmodulin phosphatase stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_cite_1 _Saveframe_category citation _Citation_full . _Citation_title ; Recognition of beta calcineurin by the domains of calmodulin: Thermodynamic and structural evidence for distinct roles ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21287611 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 O'Donnell Susan E. . 2 Yu Liping . . 3 Fowler C. Andrew . 4 Shea Madeline A. . stop_ _Journal_abbreviation Proteins _Journal_name_full . _Journal_volume 79 _Journal_issue 3 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 765 _Page_last 786 _Year 2011 _Details . save_ save_ref_cite_2 _Saveframe_category citation _Citation_full . _Citation_title ; Calcium-Induced Conformational Switching of Paramecium Calmodulin Provides Evidence for Domain Coupling ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12450379 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jaren Olav R. . 2 Kranz James K. . 3 Sorensen Brenda R. . 4 Wand A. Joshua . 5 Shea Madeline A. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full . _Journal_volume 41 _Journal_issue 48 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 14158 _Page_last 14166 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CaMCaN _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label calmodulin $calmodulin 'beta calcineurin' $beta_calcineurin_A_peptide calcium $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_calmodulin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common calmodulin _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'calcium sensor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 148 _Mol_residue_sequence ; AEQLTEEQIAEFKEAFALFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLSLMARKMKEQD SEEELIEAFKVFDRDGNGLI SAAELRHVMTNLGEKLTDDE VDEMIREADIDGDGHINYEE FVRMMVSK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLU 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 ALA 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 SER 71 LEU 72 MET 73 ALA 74 ARG 75 LYS 76 MET 77 LYS 78 GLU 79 GLN 80 ASP 81 SER 82 GLU 83 GLU 84 GLU 85 LEU 86 ILE 87 GLU 88 ALA 89 PHE 90 LYS 91 VAL 92 PHE 93 ASP 94 ARG 95 ASP 96 GLY 97 ASN 98 GLY 99 LEU 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 ASP 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 HIS 136 ILE 137 ASN 138 TYR 139 GLU 140 GLU 141 PHE 142 VAL 143 ARG 144 MET 145 MET 146 VAL 147 SER 148 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value NCBI AAB20487.1 calmodulin . . . . . UniProt P07463 calmodulin . . . . . stop_ save_ save_beta_calcineurin_A_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common beta_calcineurin_A_peptide _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'protein phosphatase' stop_ _Details . _Residue_count 34 _Mol_residue_sequence ; GPGSSAAARKEIIRNKIRAI GKMARVFSVLREES ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -4 GLY 2 -3 PRO 3 -2 GLY 4 -1 SER 5 397 SER 6 398 ALA 7 399 ALA 8 400 ALA 9 401 ARG 10 402 LYS 11 403 GLU 12 404 ILE 13 405 ILE 14 406 ARG 15 407 ASN 16 408 LYS 17 409 ILE 18 410 ARG 19 411 ALA 20 412 ILE 21 413 GLY 22 414 LYS 23 415 MET 24 416 ALA 25 417 ARG 26 418 VAL 27 419 PHE 28 420 SER 29 421 VAL 30 422 LEU 31 423 ARG 32 424 GLU 33 425 GLU 34 426 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value NCBI 5532 'beta calcineurin' . . . . . UniProt P16298 'beta calcineurin' . . . . . stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CA (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 $calmodulin 'Paramecium tetraurelia' 5888 Eukaryota . Paramecium tetraurelia $beta_calcineurin_A_peptide 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 $calmodulin 'recombinant technology' . Escherichia coli 'BL21 DE3' PT7-7 $beta_calcineurin_A_peptide 'recombinant technology' . Escherichia coli 'BL21 DE3' pBG101 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 $calmodulin 0.85 mM '[U-99% 13C; U-99% 15N]' $beta_calcineurin_A_peptide 0.85 mM '[U-99% 13C; U-99% 15N]' $entity_CA 5 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' imidazole 10 mM '[U-99% 2H]' 'sodium azide' 0.01 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $calmodulin 0.85 mM '[U-99% 13C; U-99% 15N]' $beta_calcineurin_A_peptide 0.85 mM '[U-99% 13C; U-99% 15N]' $entity_CA 5 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' imidazole 10 mM '[U-99% 2H]' 'sodium azide' 0.01 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $calmodulin 0.78 mM '[U-99% 15N]' $beta_calcineurin_A_peptide 0.78 mM '[U-99% 15N]' $entity_CA 5 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' imidazole 10 mM '[U-99% 2H]' 'sodium azide' 0.01 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $calmodulin 0.9 mM 'natural abundance' $beta_calcineurin_A_peptide 0.9 mM 'natural abundance' $entity_CA 5 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' imidazole 10 mM '[U-99% 2H]' 'sodium azide' 0.01 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.1B loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 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_Analysis _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' 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_3 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_2D_1H-13C_HMQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HCACO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-13C_CT-HSQC_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C CT-HSQC aromatic' _Sample_label $sample_2 save_ save_2D_(HB)CB(CGCD)HD_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_2 save_ save_2D_(HB)CB(CGCDCE)HE_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_2 save_ save_2D_1H-1H_gCOSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H gCOSY' _Sample_label $sample_4 save_ save_2D_1H-1H_TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 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' 100 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.773 na indirect . . . 0.25144953 water H 1 protons ppm 4.773 internal direct . . . 1 water N 15 protons ppm 4.773 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 $Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D C(CO)NH' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '2D 1H-13C HMQC' '3D 1H-13C NOESY' '3D HCACO' '3D HCCH-TOCSY' '2D 1H-13C CT-HSQC aromatic' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' '2D 1H-1H gCOSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_3 $sample_1 $sample_2 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name calmodulin _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA HA H 4.107 0.002 1 2 1 1 ALA HB H 1.528 0.001 1 3 1 1 ALA C C 173.607 0.000 1 4 1 1 ALA CA C 51.711 0.125 1 5 1 1 ALA CB C 19.138 0.112 1 6 2 2 GLU HA H 4.337 0.004 1 7 2 2 GLU HB2 H 1.906 0.002 2 8 2 2 GLU HB3 H 2.061 0.002 2 9 2 2 GLU HG2 H 2.286 0.001 1 10 2 2 GLU HG3 H 2.286 0.001 1 11 2 2 GLU C C 176.029 0.023 1 12 2 2 GLU CA C 56.411 0.087 1 13 2 2 GLU CB C 30.256 0.087 1 14 2 2 GLU CG C 36.187 0.030 1 15 3 3 GLN H H 8.505 0.006 1 16 3 3 GLN HA H 4.385 0.002 1 17 3 3 GLN HB2 H 1.989 0.003 2 18 3 3 GLN HB3 H 2.093 0.004 2 19 3 3 GLN HG2 H 2.368 0.001 1 20 3 3 GLN HG3 H 2.368 0.001 1 21 3 3 GLN HE21 H 7.550 0.002 1 22 3 3 GLN HE22 H 6.848 0.002 1 23 3 3 GLN C C 175.557 0.017 1 24 3 3 GLN CA C 55.455 0.054 1 25 3 3 GLN CB C 29.660 0.079 1 26 3 3 GLN CG C 33.686 0.058 1 27 3 3 GLN CD C 180.590 0.015 1 28 3 3 GLN N N 121.695 0.026 1 29 3 3 GLN NE2 N 112.640 0.062 1 30 4 4 LEU H H 8.298 0.006 1 31 4 4 LEU HA H 4.713 0.006 1 32 4 4 LEU HB2 H 1.549 0.010 2 33 4 4 LEU HB3 H 1.716 0.007 2 34 4 4 LEU HD1 H 0.923 0.002 2 35 4 4 LEU HD2 H 0.876 0.003 2 36 4 4 LEU C C 177.746 0.013 1 37 4 4 LEU CA C 54.357 0.068 1 38 4 4 LEU CB C 43.769 0.034 1 39 4 4 LEU CD1 C 23.478 0.023 2 40 4 4 LEU CD2 C 26.756 0.051 2 41 4 4 LEU N N 124.086 0.031 1 42 5 5 THR H H 8.834 0.004 1 43 5 5 THR HA H 4.484 0.004 1 44 5 5 THR HB H 4.821 0.004 1 45 5 5 THR HG2 H 1.370 0.004 1 46 5 5 THR C C 175.304 0.049 1 47 5 5 THR CA C 60.533 0.069 1 48 5 5 THR CB C 71.239 0.057 1 49 5 5 THR CG2 C 21.652 0.050 1 50 5 5 THR N N 113.234 0.043 1 51 6 6 GLU H H 9.032 0.002 1 52 6 6 GLU HA H 4.011 0.003 1 53 6 6 GLU HB2 H 2.081 0.005 2 54 6 6 GLU HB3 H 2.082 0.003 2 55 6 6 GLU HG2 H 2.434 0.004 2 56 6 6 GLU HG3 H 2.371 0.001 2 57 6 6 GLU C C 179.516 0.056 1 58 6 6 GLU CA C 60.066 0.101 1 59 6 6 GLU CB C 29.285 0.043 1 60 6 6 GLU CG C 36.594 0.011 1 61 6 6 GLU N N 120.408 0.038 1 62 7 7 GLU H H 8.689 0.002 1 63 7 7 GLU HA H 4.101 0.002 1 64 7 7 GLU HB2 H 1.957 0.005 2 65 7 7 GLU HB3 H 2.079 0.004 2 66 7 7 GLU HG2 H 2.299 0.004 2 67 7 7 GLU HG3 H 2.367 0.002 2 68 7 7 GLU C C 178.628 0.053 1 69 7 7 GLU CA C 60.032 0.043 1 70 7 7 GLU CB C 29.147 0.072 1 71 7 7 GLU CG C 36.738 0.004 1 72 7 7 GLU N N 120.030 0.014 1 73 8 8 GLN H H 7.789 0.003 1 74 8 8 GLN HA H 4.067 0.012 1 75 8 8 GLN HB2 H 1.896 0.014 1 76 8 8 GLN HG2 H 2.428 0.016 1 77 8 8 GLN HE21 H 7.690 0.009 1 78 8 8 GLN HE22 H 6.788 0.008 1 79 8 8 GLN C C 179.556 0.011 1 80 8 8 GLN CA C 58.750 0.068 1 81 8 8 GLN CB C 29.787 0.151 1 82 8 8 GLN CG C 35.123 0.068 1 83 8 8 GLN CD C 180.045 0.003 1 84 8 8 GLN N N 119.054 0.080 1 85 8 8 GLN NE2 N 111.570 0.070 1 86 9 9 ILE H H 8.509 0.003 1 87 9 9 ILE HA H 3.851 0.006 1 88 9 9 ILE HB H 2.054 0.005 1 89 9 9 ILE HG12 H 1.123 0.004 2 90 9 9 ILE HG13 H 1.872 0.008 2 91 9 9 ILE HG2 H 1.163 0.002 1 92 9 9 ILE HD1 H 0.873 0.003 1 93 9 9 ILE C C 178.040 0.013 1 94 9 9 ILE CA C 66.318 0.099 1 95 9 9 ILE CB C 37.731 0.118 1 96 9 9 ILE CG1 C 30.266 0.045 1 97 9 9 ILE CG2 C 17.502 0.154 1 98 9 9 ILE CD1 C 12.825 0.023 1 99 9 9 ILE N N 120.238 0.052 1 100 10 10 ALA H H 8.044 0.003 1 101 10 10 ALA HA H 4.170 0.004 1 102 10 10 ALA HB H 1.603 0.001 1 103 10 10 ALA C C 181.209 0.000 1 104 10 10 ALA CA C 55.536 0.090 1 105 10 10 ALA CB C 17.881 0.065 1 106 10 10 ALA N N 121.962 0.027 1 107 11 11 GLU H H 7.955 0.003 1 108 11 11 GLU HA H 4.029 0.007 1 109 11 11 GLU HB2 H 1.520 0.011 1 110 11 11 GLU HG2 H 2.648 0.009 1 111 11 11 GLU C C 180.034 0.041 1 112 11 11 GLU CA C 59.129 0.091 1 113 11 11 GLU CB C 29.266 0.114 1 114 11 11 GLU CG C 36.094 0.041 1 115 11 11 GLU N N 118.344 0.042 1 116 12 12 PHE H H 8.499 0.003 1 117 12 12 PHE HA H 4.817 0.004 1 118 12 12 PHE HB2 H 3.534 0.021 2 119 12 12 PHE HB3 H 3.465 0.005 2 120 12 12 PHE HD1 H 7.221 0.006 1 121 12 12 PHE HD2 H 7.221 0.006 1 122 12 12 PHE HE1 H 7.067 0.006 1 123 12 12 PHE HE2 H 7.067 0.006 1 124 12 12 PHE HZ H 7.027 0.016 1 125 12 12 PHE C C 179.023 0.004 1 126 12 12 PHE CA C 61.594 0.045 1 127 12 12 PHE CB C 39.293 0.056 1 128 12 12 PHE CD1 C 130.623 0.008 1 129 12 12 PHE CD2 C 130.623 0.008 1 130 12 12 PHE CE1 C 131.498 0.002 1 131 12 12 PHE CE2 C 131.498 0.002 1 132 12 12 PHE CZ C 131.911 0.017 1 133 12 12 PHE N N 118.531 0.052 1 134 13 13 LYS H H 9.091 0.002 1 135 13 13 LYS HA H 3.987 0.006 1 136 13 13 LYS HB2 H 1.935 0.002 2 137 13 13 LYS HB3 H 1.935 0.002 2 138 13 13 LYS HG2 H 0.971 0.005 2 139 13 13 LYS HG3 H 1.193 0.003 2 140 13 13 LYS HD2 H 1.197 0.005 2 141 13 13 LYS HD3 H 1.344 0.003 2 142 13 13 LYS HE2 H 2.541 0.004 1 143 13 13 LYS HE3 H 2.541 0.004 1 144 13 13 LYS C C 179.348 0.023 1 145 13 13 LYS CA C 60.262 0.108 1 146 13 13 LYS CB C 31.705 0.067 1 147 13 13 LYS CG C 25.574 0.077 1 148 13 13 LYS CD C 28.606 0.052 1 149 13 13 LYS CE C 41.543 0.024 1 150 13 13 LYS N N 123.907 0.019 1 151 14 14 GLU H H 7.883 0.003 1 152 14 14 GLU HA H 4.254 0.004 1 153 14 14 GLU HB2 H 2.198 0.006 2 154 14 14 GLU HB3 H 2.219 0.002 2 155 14 14 GLU HG2 H 2.382 0.020 2 156 14 14 GLU HG3 H 2.457 0.006 2 157 14 14 GLU C C 179.152 0.008 1 158 14 14 GLU CA C 59.527 0.065 1 159 14 14 GLU CB C 29.746 0.115 1 160 14 14 GLU CG C 36.448 0.042 1 161 14 14 GLU N N 118.741 0.044 1 162 15 15 ALA H H 7.654 0.004 1 163 15 15 ALA HA H 4.277 0.001 1 164 15 15 ALA HB H 1.911 0.003 1 165 15 15 ALA C C 177.590 0.028 1 166 15 15 ALA CA C 55.233 0.057 1 167 15 15 ALA CB C 17.587 0.108 1 168 15 15 ALA N N 121.369 0.037 1 169 16 16 PHE H H 8.591 0.003 1 170 16 16 PHE HA H 3.380 0.006 1 171 16 16 PHE HB2 H 2.920 0.010 2 172 16 16 PHE HB3 H 3.279 0.009 2 173 16 16 PHE HD1 H 6.732 0.005 1 174 16 16 PHE HD2 H 6.732 0.005 1 175 16 16 PHE HE1 H 6.679 0.015 1 176 16 16 PHE HE2 H 6.679 0.015 1 177 16 16 PHE HZ H 7.197 0.004 1 178 16 16 PHE C C 177.383 0.001 1 179 16 16 PHE CA C 61.447 0.060 1 180 16 16 PHE CB C 39.942 0.116 1 181 16 16 PHE CD1 C 131.855 0.027 1 182 16 16 PHE CD2 C 131.855 0.027 1 183 16 16 PHE CE1 C 131.910 0.011 1 184 16 16 PHE CE2 C 131.910 0.011 1 185 16 16 PHE N N 119.149 0.018 1 186 17 17 ALA H H 8.040 0.004 1 187 17 17 ALA HA H 3.934 0.003 1 188 17 17 ALA HB H 1.559 0.005 1 189 17 17 ALA C C 177.606 0.009 1 190 17 17 ALA CA C 54.337 0.084 1 191 17 17 ALA CB C 18.462 0.079 1 192 17 17 ALA N N 120.150 0.069 1 193 18 18 LEU H H 7.065 0.003 1 194 18 18 LEU HA H 3.927 0.005 1 195 18 18 LEU HB2 H 1.293 0.018 2 196 18 18 LEU HB3 H 1.858 0.009 2 197 18 18 LEU HD1 H 0.637 0.010 2 198 18 18 LEU HD2 H 0.658 0.003 2 199 18 18 LEU C C 175.823 0.016 1 200 18 18 LEU CA C 57.340 0.041 1 201 18 18 LEU CB C 41.718 0.058 1 202 18 18 LEU CD1 C 23.144 0.015 2 203 18 18 LEU CD2 C 26.019 0.072 2 204 18 18 LEU N N 117.318 0.033 1 205 19 19 PHE H H 6.879 0.008 1 206 19 19 PHE HA H 4.178 0.008 1 207 19 19 PHE HB2 H 2.599 0.009 2 208 19 19 PHE HB3 H 2.727 0.007 2 209 19 19 PHE HD1 H 7.231 0.010 1 210 19 19 PHE HD2 H 7.231 0.010 1 211 19 19 PHE HE1 H 7.215 0.010 1 212 19 19 PHE HE2 H 7.215 0.010 1 213 19 19 PHE HZ H 7.058 0.001 1 214 19 19 PHE C C 176.091 0.054 1 215 19 19 PHE CA C 58.637 0.071 1 216 19 19 PHE CB C 41.699 0.066 1 217 19 19 PHE CD1 C 132.358 0.026 1 218 19 19 PHE CD2 C 132.358 0.026 1 219 19 19 PHE CE1 C 130.823 0.038 1 220 19 19 PHE CE2 C 130.823 0.038 1 221 19 19 PHE CZ C 129.057 0.003 1 222 19 19 PHE N N 112.582 0.044 1 223 20 20 ASP H H 7.663 0.004 1 224 20 20 ASP HA H 4.568 0.006 1 225 20 20 ASP HB2 H 1.411 0.008 2 226 20 20 ASP HB3 H 2.200 0.009 2 227 20 20 ASP C C 176.925 0.031 1 228 20 20 ASP CA C 52.221 0.023 1 229 20 20 ASP CB C 39.435 0.043 1 230 20 20 ASP N N 116.629 0.032 1 231 21 21 LYS H H 7.606 0.003 1 232 21 21 LYS HA H 3.941 0.007 1 233 21 21 LYS HB2 H 1.884 0.006 2 234 21 21 LYS HB3 H 1.822 0.004 2 235 21 21 LYS HG2 H 1.465 0.005 2 236 21 21 LYS HG3 H 1.543 0.007 2 237 21 21 LYS HD2 H 1.662 0.007 1 238 21 21 LYS HD3 H 1.662 0.007 1 239 21 21 LYS HE2 H 2.994 0.003 1 240 21 21 LYS HE3 H 2.994 0.003 1 241 21 21 LYS C C 178.209 0.001 1 242 21 21 LYS CA C 58.320 0.053 1 243 21 21 LYS CB C 32.638 0.076 1 244 21 21 LYS CG C 24.332 0.041 1 245 21 21 LYS CD C 28.277 0.049 1 246 21 21 LYS CE C 42.290 0.014 1 247 21 21 LYS N N 123.535 0.029 1 248 22 22 ASP H H 8.096 0.004 1 249 22 22 ASP HA H 4.605 0.008 1 250 22 22 ASP HB2 H 2.649 0.011 2 251 22 22 ASP HB3 H 3.078 0.009 2 252 22 22 ASP C C 177.718 0.031 1 253 22 22 ASP CA C 52.839 0.060 1 254 22 22 ASP CB C 39.670 0.043 1 255 22 22 ASP N N 113.925 0.015 1 256 23 23 GLY H H 7.639 0.005 1 257 23 23 GLY HA2 H 3.853 0.028 2 258 23 23 GLY HA3 H 3.920 0.017 2 259 23 23 GLY C C 175.228 0.000 1 260 23 23 GLY CA C 47.282 0.033 1 261 23 23 GLY N N 109.384 0.056 1 262 24 24 ASP H H 8.484 0.004 1 263 24 24 ASP HA H 4.528 0.010 1 264 24 24 ASP HB2 H 2.475 0.013 2 265 24 24 ASP HB3 H 3.070 0.007 2 266 24 24 ASP C C 177.345 0.006 1 267 24 24 ASP CA C 53.722 0.028 1 268 24 24 ASP CB C 40.457 0.039 1 269 24 24 ASP N N 121.104 0.027 1 270 25 25 GLY H H 10.525 0.003 1 271 25 25 GLY HA2 H 3.757 0.004 2 272 25 25 GLY HA3 H 4.431 0.007 2 273 25 25 GLY C C 173.832 0.000 1 274 25 25 GLY CA C 45.335 0.079 1 275 25 25 GLY N N 112.823 0.022 1 276 26 26 THR H H 8.212 0.003 1 277 26 26 THR HA H 5.436 0.030 1 278 26 26 THR HB H 3.867 0.004 1 279 26 26 THR HG2 H 1.069 0.003 1 280 26 26 THR C C 173.266 0.000 1 281 26 26 THR CA C 59.612 0.053 1 282 26 26 THR CB C 72.868 0.112 1 283 26 26 THR CG2 C 22.064 0.063 1 284 26 26 THR N N 112.109 0.040 1 285 27 27 ILE H H 9.895 0.005 1 286 27 27 ILE HA H 4.761 0.011 1 287 27 27 ILE HB H 1.783 0.007 1 288 27 27 ILE HG12 H 1.355 0.009 1 289 27 27 ILE HG2 H 0.911 0.010 1 290 27 27 ILE HD1 H 0.303 0.004 1 291 27 27 ILE C C 176.029 0.034 1 292 27 27 ILE CA C 61.110 0.062 1 293 27 27 ILE CB C 39.809 0.071 1 294 27 27 ILE CG1 C 26.257 0.064 1 295 27 27 ILE CG2 C 17.400 0.101 1 296 27 27 ILE CD1 C 14.719 0.109 1 297 27 27 ILE N N 126.735 0.036 1 298 28 28 THR H H 8.415 0.005 1 299 28 28 THR HA H 4.907 0.005 1 300 28 28 THR HB H 4.831 0.008 1 301 28 28 THR HG2 H 1.297 0.003 1 302 28 28 THR C C 176.771 0.026 1 303 28 28 THR CA C 59.471 0.033 1 304 28 28 THR CB C 72.530 0.031 1 305 28 28 THR CG2 C 21.674 0.029 1 306 28 28 THR N N 116.405 0.043 1 307 29 29 THR H H 9.207 0.003 1 308 29 29 THR HA H 3.785 0.003 1 309 29 29 THR HB H 4.234 0.006 1 310 29 29 THR HG2 H 1.312 0.001 1 311 29 29 THR C C 177.359 0.046 1 312 29 29 THR CA C 66.213 0.078 1 313 29 29 THR CB C 67.725 0.108 1 314 29 29 THR CG2 C 23.410 0.078 1 315 29 29 THR N N 112.315 0.018 1 316 30 30 LYS H H 7.570 0.005 1 317 30 30 LYS HA H 4.143 0.005 1 318 30 30 LYS HB2 H 1.826 0.017 2 319 30 30 LYS HB3 H 1.875 0.015 2 320 30 30 LYS HG2 H 1.421 0.003 2 321 30 30 LYS HG3 H 1.509 0.010 2 322 30 30 LYS HD2 H 1.690 0.006 2 323 30 30 LYS HD3 H 1.691 0.005 2 324 30 30 LYS HE2 H 2.993 0.004 1 325 30 30 LYS HE3 H 2.993 0.004 1 326 30 30 LYS C C 179.921 0.023 1 327 30 30 LYS CA C 59.202 0.060 1 328 30 30 LYS CB C 32.517 0.085 1 329 30 30 LYS CG C 24.863 0.054 1 330 30 30 LYS CD C 29.059 0.089 1 331 30 30 LYS CE C 41.905 0.052 1 332 30 30 LYS N N 121.213 0.015 1 333 31 31 GLU H H 7.702 0.003 1 334 31 31 GLU HA H 4.014 0.009 1 335 31 31 GLU HB2 H 2.085 0.005 2 336 31 31 GLU HB3 H 2.086 0.005 2 337 31 31 GLU HG2 H 2.316 0.007 2 338 31 31 GLU HG3 H 2.489 0.008 2 339 31 31 GLU C C 178.976 0.045 1 340 31 31 GLU CA C 59.570 0.070 1 341 31 31 GLU CB C 29.497 0.040 1 342 31 31 GLU CG C 38.413 0.122 1 343 31 31 GLU N N 122.103 0.013 1 344 32 32 LEU H H 8.665 0.012 1 345 32 32 LEU HA H 4.176 0.012 1 346 32 32 LEU HB2 H 1.424 0.005 2 347 32 32 LEU HB3 H 1.927 0.011 2 348 32 32 LEU HD1 H 0.932 0.007 2 349 32 32 LEU HD2 H 0.974 0.006 2 350 32 32 LEU C C 178.993 0.031 1 351 32 32 LEU CA C 58.280 0.054 1 352 32 32 LEU CB C 42.535 0.033 1 353 32 32 LEU CD1 C 26.495 0.066 2 354 32 32 LEU CD2 C 23.637 0.040 2 355 32 32 LEU N N 120.033 0.017 1 356 33 33 GLY H H 8.810 0.004 1 357 33 33 GLY HA2 H 3.509 0.004 2 358 33 33 GLY HA3 H 3.948 0.006 2 359 33 33 GLY C C 174.803 0.000 1 360 33 33 GLY CA C 48.576 0.056 1 361 33 33 GLY N N 105.976 0.041 1 362 34 34 THR H H 8.059 0.002 1 363 34 34 THR HA H 3.948 0.005 1 364 34 34 THR HB H 4.430 0.007 1 365 34 34 THR HG2 H 1.287 0.003 1 366 34 34 THR C C 177.206 0.041 1 367 34 34 THR CA C 67.160 0.080 1 368 34 34 THR CB C 68.672 0.127 1 369 34 34 THR CG2 C 21.184 0.107 1 370 34 34 THR N N 118.712 0.018 1 371 35 35 VAL H H 7.686 0.004 1 372 35 35 VAL HA H 3.676 0.003 1 373 35 35 VAL HB H 2.094 0.007 1 374 35 35 VAL HG1 H 0.586 0.001 2 375 35 35 VAL HG2 H 0.919 0.004 2 376 35 35 VAL C C 179.118 0.011 1 377 35 35 VAL CA C 66.492 0.095 1 378 35 35 VAL CB C 31.997 0.083 1 379 35 35 VAL CG1 C 20.356 0.075 2 380 35 35 VAL CG2 C 23.337 0.046 2 381 35 35 VAL N N 121.545 0.065 1 382 36 36 MET H H 8.458 0.006 1 383 36 36 MET HA H 4.133 0.017 1 384 36 36 MET HB2 H 1.847 0.006 1 385 36 36 MET HG2 H 2.414 0.003 2 386 36 36 MET HG3 H 2.523 0.006 2 387 36 36 MET HE H 1.728 0.000 1 388 36 36 MET C C 179.247 0.000 1 389 36 36 MET CA C 58.216 0.044 1 390 36 36 MET CB C 30.285 0.026 1 391 36 36 MET CG C 31.912 0.108 1 392 36 36 MET CE C 16.677 0.000 1 393 36 36 MET N N 117.205 0.051 1 394 37 37 ARG H H 8.771 0.005 1 395 37 37 ARG HA H 4.810 0.008 1 396 37 37 ARG HB2 H 1.872 0.011 2 397 37 37 ARG HB3 H 1.915 0.003 2 398 37 37 ARG HG2 H 1.840 0.031 1 399 37 37 ARG HD2 H 3.233 0.002 1 400 37 37 ARG HE H 7.431 0.002 1 401 37 37 ARG C C 181.676 0.025 1 402 37 37 ARG CA C 59.155 0.065 1 403 37 37 ARG CB C 30.134 0.161 1 404 37 37 ARG CG C 29.640 0.075 1 405 37 37 ARG CD C 43.425 0.115 1 406 37 37 ARG N N 118.753 0.052 1 407 37 37 ARG NE N 85.303 0.011 1 408 38 38 SER H H 7.949 0.003 1 409 38 38 SER HA H 4.382 0.010 1 410 38 38 SER HB2 H 4.056 0.007 2 411 38 38 SER HB3 H 4.054 0.007 2 412 38 38 SER C C 174.827 0.044 1 413 38 38 SER CA C 61.747 0.022 1 414 38 38 SER CB C 62.515 0.050 1 415 38 38 SER N N 119.151 0.048 1 416 39 39 LEU H H 7.246 0.004 1 417 39 39 LEU HA H 4.437 0.006 1 418 39 39 LEU HB2 H 1.807 0.013 2 419 39 39 LEU HB3 H 1.855 0.018 2 420 39 39 LEU HG H 1.909 0.013 1 421 39 39 LEU HD1 H 0.847 0.003 2 422 39 39 LEU HD2 H 0.748 0.004 2 423 39 39 LEU C C 177.159 0.036 1 424 39 39 LEU CA C 54.234 0.054 1 425 39 39 LEU CB C 41.429 0.056 1 426 39 39 LEU CG C 26.335 0.190 1 427 39 39 LEU CD1 C 26.515 0.042 2 428 39 39 LEU CD2 C 22.447 0.094 2 429 39 39 LEU N N 119.935 0.050 1 430 40 40 GLY H H 7.846 0.004 1 431 40 40 GLY HA2 H 3.810 0.004 2 432 40 40 GLY HA3 H 4.282 0.004 2 433 40 40 GLY C C 174.187 0.000 1 434 40 40 GLY CA C 45.496 0.035 1 435 40 40 GLY N N 106.701 0.014 1 436 41 41 GLN H H 7.833 0.002 1 437 41 41 GLN HA H 4.573 0.007 1 438 41 41 GLN HB2 H 1.552 0.008 2 439 41 41 GLN HB3 H 1.891 0.010 2 440 41 41 GLN HG2 H 2.102 0.005 2 441 41 41 GLN HG3 H 2.224 0.003 2 442 41 41 GLN HE21 H 6.527 0.004 1 443 41 41 GLN HE22 H 7.353 0.003 1 444 41 41 GLN C C 174.422 0.019 1 445 41 41 GLN CA C 54.354 0.059 1 446 41 41 GLN CB C 30.226 0.077 1 447 41 41 GLN CG C 33.407 0.030 1 448 41 41 GLN CD C 177.779 0.011 1 449 41 41 GLN N N 118.518 0.011 1 450 41 41 GLN NE2 N 110.689 0.081 1 451 42 42 ASN H H 8.600 0.006 1 452 42 42 ASN HA H 5.250 0.002 1 453 42 42 ASN HB2 H 2.636 0.004 2 454 42 42 ASN HB3 H 2.792 0.004 2 455 42 42 ASN HD21 H 7.523 0.002 1 456 42 42 ASN HD22 H 6.816 0.004 1 457 42 42 ASN C C 172.323 0.000 1 458 42 42 ASN CA C 51.190 0.078 1 459 42 42 ASN CB C 39.133 0.076 1 460 42 42 ASN CG C 178.303 0.005 1 461 42 42 ASN N N 116.528 0.028 1 462 42 42 ASN ND2 N 112.090 0.080 1 463 43 43 PRO HA H 4.874 0.004 1 464 43 43 PRO HB2 H 1.848 0.015 2 465 43 43 PRO HB3 H 1.710 0.012 2 466 43 43 PRO HG2 H 1.325 0.011 2 467 43 43 PRO HG3 H 1.713 0.009 2 468 43 43 PRO HD2 H 2.928 0.011 2 469 43 43 PRO HD3 H 3.463 0.010 2 470 43 43 PRO C C 177.566 0.007 1 471 43 43 PRO CA C 62.255 0.079 1 472 43 43 PRO CB C 31.833 0.083 1 473 43 43 PRO CG C 27.426 0.077 1 474 43 43 PRO CD C 49.602 0.101 1 475 44 44 THR H H 9.496 0.005 1 476 44 44 THR HA H 4.457 0.013 1 477 44 44 THR HB H 4.757 0.008 1 478 44 44 THR HG2 H 1.349 0.013 1 479 44 44 THR C C 175.193 0.115 1 480 44 44 THR CA C 60.527 0.052 1 481 44 44 THR CB C 70.995 0.098 1 482 44 44 THR CG2 C 21.609 0.010 1 483 44 44 THR N N 114.734 0.047 1 484 45 45 GLU H H 8.776 0.002 1 485 45 45 GLU HA H 4.028 0.003 1 486 45 45 GLU HB2 H 2.074 0.006 1 487 45 45 GLU HG2 H 2.375 0.004 1 488 45 45 GLU C C 178.922 0.011 1 489 45 45 GLU CA C 60.019 0.053 1 490 45 45 GLU CB C 28.863 0.062 1 491 45 45 GLU CG C 36.051 0.041 1 492 45 45 GLU N N 120.223 0.027 1 493 46 46 ALA H H 8.250 0.003 1 494 46 46 ALA HA H 4.131 0.004 1 495 46 46 ALA HB H 1.433 0.003 1 496 46 46 ALA C C 180.387 0.018 1 497 46 46 ALA CA C 55.048 0.070 1 498 46 46 ALA CB C 18.282 0.086 1 499 46 46 ALA N N 121.039 0.046 1 500 47 47 GLU H H 7.735 0.003 1 501 47 47 GLU HA H 4.115 0.003 1 502 47 47 GLU HB2 H 2.196 0.004 1 503 47 47 GLU HG2 H 2.386 0.003 1 504 47 47 GLU C C 179.392 0.035 1 505 47 47 GLU CA C 59.032 0.066 1 506 47 47 GLU CB C 29.537 0.122 1 507 47 47 GLU CG C 37.400 0.000 1 508 47 47 GLU N N 118.725 0.018 1 509 48 48 LEU H H 8.341 0.003 1 510 48 48 LEU HA H 4.114 0.007 1 511 48 48 LEU HB2 H 1.179 0.009 2 512 48 48 LEU HB3 H 2.143 0.010 2 513 48 48 LEU HG H 1.734 0.005 1 514 48 48 LEU HD1 H 0.790 0.004 2 515 48 48 LEU HD2 H 0.863 0.005 2 516 48 48 LEU C C 178.931 0.021 1 517 48 48 LEU CA C 58.105 0.028 1 518 48 48 LEU CB C 42.682 0.067 1 519 48 48 LEU CD1 C 23.308 0.082 2 520 48 48 LEU CD2 C 26.095 0.070 2 521 48 48 LEU N N 119.180 0.020 1 522 49 49 GLN H H 8.009 0.004 1 523 49 49 GLN HA H 3.844 0.003 1 524 49 49 GLN HB2 H 2.225 0.003 1 525 49 49 GLN HG2 H 2.451 0.005 2 526 49 49 GLN HG3 H 2.465 0.012 2 527 49 49 GLN HE21 H 7.510 0.002 1 528 49 49 GLN HE22 H 6.838 0.002 1 529 49 49 GLN C C 178.400 0.011 1 530 49 49 GLN CA C 58.630 0.075 1 531 49 49 GLN CB C 28.332 0.037 1 532 49 49 GLN CG C 34.230 0.067 1 533 49 49 GLN CD C 180.213 0.012 1 534 49 49 GLN N N 118.104 0.020 1 535 49 49 GLN NE2 N 112.926 0.063 1 536 50 50 ASP H H 8.119 0.004 1 537 50 50 ASP HA H 4.494 0.006 1 538 50 50 ASP HB2 H 2.650 0.008 2 539 50 50 ASP HB3 H 2.929 0.014 2 540 50 50 ASP C C 179.269 0.032 1 541 50 50 ASP CA C 57.603 0.084 1 542 50 50 ASP CB C 40.463 0.036 1 543 50 50 ASP N N 121.031 0.066 1 544 51 51 MET H H 8.454 0.002 1 545 51 51 MET HA H 3.809 0.009 1 546 51 51 MET HB2 H 1.990 0.003 2 547 51 51 MET HB3 H 2.234 0.018 2 548 51 51 MET HG2 H 2.289 0.009 2 549 51 51 MET HG3 H 2.817 0.011 2 550 51 51 MET HE H 2.047 0.000 1 551 51 51 MET C C 177.942 0.023 1 552 51 51 MET CA C 59.935 0.062 1 553 51 51 MET CB C 34.064 0.035 1 554 51 51 MET CG C 32.555 0.068 1 555 51 51 MET CE C 17.563 0.000 1 556 51 51 MET N N 121.208 0.067 1 557 52 52 ILE H H 7.882 0.006 1 558 52 52 ILE HA H 3.494 0.008 1 559 52 52 ILE HB H 2.060 0.007 1 560 52 52 ILE HG12 H 1.212 0.006 2 561 52 52 ILE HG13 H 1.673 0.009 2 562 52 52 ILE HG2 H 0.737 0.011 1 563 52 52 ILE HD1 H 0.693 0.026 1 564 52 52 ILE C C 178.447 0.007 1 565 52 52 ILE CA C 64.698 0.089 1 566 52 52 ILE CB C 36.593 0.086 1 567 52 52 ILE CG1 C 29.386 0.089 1 568 52 52 ILE CG2 C 16.478 0.052 1 569 52 52 ILE CD1 C 11.957 0.047 1 570 52 52 ILE N N 117.544 0.051 1 571 53 53 ASN H H 8.541 0.003 1 572 53 53 ASN HA H 4.455 0.005 1 573 53 53 ASN HB2 H 2.944 0.009 2 574 53 53 ASN HB3 H 3.040 0.007 2 575 53 53 ASN HD21 H 6.950 0.002 1 576 53 53 ASN HD22 H 7.900 0.001 1 577 53 53 ASN C C 176.672 0.025 1 578 53 53 ASN CA C 55.922 0.073 1 579 53 53 ASN CB C 38.180 0.131 1 580 53 53 ASN CG C 176.421 0.045 1 581 53 53 ASN N N 117.915 0.039 1 582 53 53 ASN ND2 N 112.402 0.019 1 583 54 54 GLU H H 7.447 0.003 1 584 54 54 GLU HA H 4.113 0.005 1 585 54 54 GLU HB2 H 2.186 0.009 2 586 54 54 GLU HB3 H 2.188 0.009 2 587 54 54 GLU HG2 H 2.330 0.004 2 588 54 54 GLU HG3 H 2.412 0.002 2 589 54 54 GLU C C 176.866 0.022 1 590 54 54 GLU CA C 58.221 0.061 1 591 54 54 GLU CB C 29.549 0.047 1 592 54 54 GLU CG C 35.417 0.023 1 593 54 54 GLU N N 116.988 0.051 1 594 55 55 VAL H H 7.308 0.003 1 595 55 55 VAL HA H 4.143 0.004 1 596 55 55 VAL HB H 2.083 0.006 1 597 55 55 VAL HG1 H 0.943 0.004 2 598 55 55 VAL HG2 H 0.992 0.006 2 599 55 55 VAL C C 175.532 0.001 1 600 55 55 VAL CA C 61.593 0.038 1 601 55 55 VAL CB C 33.280 0.038 1 602 55 55 VAL CG1 C 21.225 0.041 2 603 55 55 VAL CG2 C 23.564 0.069 2 604 55 55 VAL N N 114.101 0.051 1 605 56 56 ASP H H 7.983 0.003 1 606 56 56 ASP HA H 4.428 0.004 1 607 56 56 ASP HB2 H 2.482 0.002 2 608 56 56 ASP HB3 H 2.739 0.016 2 609 56 56 ASP C C 175.599 0.004 1 610 56 56 ASP CA C 54.008 0.027 1 611 56 56 ASP CB C 41.307 0.067 1 612 56 56 ASP N N 120.664 0.039 1 613 57 57 ALA H H 8.148 0.003 1 614 57 57 ALA HA H 4.326 0.002 1 615 57 57 ALA HB H 1.545 0.001 1 616 57 57 ALA C C 178.617 0.022 1 617 57 57 ALA CA C 53.971 0.071 1 618 57 57 ALA CB C 20.060 0.105 1 619 57 57 ALA N N 130.891 0.011 1 620 58 58 ASP H H 8.261 0.004 1 621 58 58 ASP HA H 4.662 0.009 1 622 58 58 ASP HB2 H 2.694 0.007 2 623 58 58 ASP HB3 H 3.059 0.004 2 624 58 58 ASP C C 177.889 0.019 1 625 58 58 ASP CA C 52.786 0.060 1 626 58 58 ASP CB C 39.966 0.068 1 627 58 58 ASP N N 114.621 0.013 1 628 59 59 GLY H H 7.641 0.002 1 629 59 59 GLY HA2 H 3.796 0.001 2 630 59 59 GLY HA3 H 3.946 0.002 2 631 59 59 GLY C C 175.053 0.000 1 632 59 59 GLY CA C 47.242 0.054 1 633 59 59 GLY N N 108.921 0.032 1 634 60 60 ASN H H 8.195 0.001 1 635 60 60 ASN HA H 4.643 0.007 1 636 60 60 ASN HB2 H 2.695 0.001 2 637 60 60 ASN HB3 H 3.307 0.007 2 638 60 60 ASN HD21 H 7.750 0.005 1 639 60 60 ASN HD22 H 7.058 0.001 1 640 60 60 ASN C C 176.931 0.015 1 641 60 60 ASN CA C 52.675 0.086 1 642 60 60 ASN CB C 37.456 0.100 1 643 60 60 ASN CG C 178.722 0.027 1 644 60 60 ASN N N 118.959 0.065 1 645 60 60 ASN ND2 N 115.259 0.071 1 646 61 61 GLY H H 10.396 0.004 1 647 61 61 GLY HA2 H 3.513 0.005 2 648 61 61 GLY HA3 H 4.286 0.007 2 649 61 61 GLY C C 173.308 0.000 1 650 61 61 GLY CA C 45.683 0.072 1 651 61 61 GLY N N 112.918 0.033 1 652 62 62 THR H H 7.624 0.003 1 653 62 62 THR HA H 4.817 0.005 1 654 62 62 THR HB H 4.025 0.008 1 655 62 62 THR HG2 H 1.153 0.002 1 656 62 62 THR C C 173.610 0.013 1 657 62 62 THR CA C 59.414 0.086 1 658 62 62 THR CB C 72.608 0.039 1 659 62 62 THR CG2 C 22.474 0.055 1 660 62 62 THR N N 108.260 0.010 1 661 63 63 ILE H H 8.506 0.004 1 662 63 63 ILE HA H 5.068 0.004 1 663 63 63 ILE HB H 2.029 0.015 1 664 63 63 ILE HG12 H 0.926 0.005 1 665 63 63 ILE HG2 H 1.246 0.005 1 666 63 63 ILE HD1 H 0.772 0.005 1 667 63 63 ILE C C 175.533 0.023 1 668 63 63 ILE CA C 60.066 0.117 1 669 63 63 ILE CB C 39.967 0.062 1 670 63 63 ILE CG1 C 27.024 0.033 1 671 63 63 ILE CG2 C 18.039 0.119 1 672 63 63 ILE CD1 C 13.361 0.021 1 673 63 63 ILE N N 122.583 0.046 1 674 64 64 ASP H H 9.195 0.003 1 675 64 64 ASP HA H 5.556 0.003 1 676 64 64 ASP HB2 H 2.881 0.014 2 677 64 64 ASP HB3 H 3.100 0.004 2 678 64 64 ASP C C 176.184 0.004 1 679 64 64 ASP CA C 52.181 0.036 1 680 64 64 ASP CB C 42.268 0.053 1 681 64 64 ASP N N 129.123 0.029 1 682 65 65 PHE H H 8.937 0.006 1 683 65 65 PHE HA H 3.952 0.014 1 684 65 65 PHE HB2 H 2.124 0.009 2 685 65 65 PHE HB3 H 2.873 0.009 2 686 65 65 PHE HD1 H 6.732 0.004 1 687 65 65 PHE HD2 H 6.732 0.004 1 688 65 65 PHE HE1 H 7.195 0.003 1 689 65 65 PHE HE2 H 7.195 0.003 1 690 65 65 PHE HZ H 7.430 0.002 1 691 65 65 PHE C C 173.998 0.000 1 692 65 65 PHE CA C 62.774 0.054 1 693 65 65 PHE CB C 36.104 0.063 1 694 65 65 PHE CD1 C 131.911 0.082 1 695 65 65 PHE CD2 C 131.911 0.082 1 696 65 65 PHE CE1 C 130.623 0.059 1 697 65 65 PHE CE2 C 130.623 0.059 1 698 65 65 PHE CZ C 129.662 0.071 1 699 65 65 PHE N N 118.674 0.027 1 700 66 66 PRO HA H 3.849 0.011 1 701 66 66 PRO HB2 H 2.236 0.007 1 702 66 66 PRO HG2 H 1.903 0.013 2 703 66 66 PRO HG3 H 2.191 0.009 2 704 66 66 PRO HD2 H 3.737 0.014 1 705 66 66 PRO HD3 H 3.737 0.014 1 706 66 66 PRO C C 180.042 0.022 1 707 66 66 PRO CA C 66.802 0.061 1 708 66 66 PRO CB C 30.623 0.090 1 709 66 66 PRO CG C 28.500 0.057 1 710 66 66 PRO CD C 49.188 0.086 1 711 67 67 GLU H H 8.355 0.003 1 712 67 67 GLU HA H 4.027 0.007 1 713 67 67 GLU HB2 H 2.077 0.019 2 714 67 67 GLU HB3 H 2.003 0.014 2 715 67 67 GLU HG2 H 2.322 0.004 2 716 67 67 GLU HG3 H 2.476 0.006 2 717 67 67 GLU C C 179.525 0.005 1 718 67 67 GLU CA C 58.907 0.044 1 719 67 67 GLU CB C 29.415 0.128 1 720 67 67 GLU CG C 37.292 0.055 1 721 67 67 GLU N N 118.357 0.039 1 722 68 68 PHE H H 8.650 0.005 1 723 68 68 PHE HA H 3.966 0.006 1 724 68 68 PHE HB2 H 3.177 0.007 2 725 68 68 PHE HB3 H 3.508 0.011 2 726 68 68 PHE HD1 H 6.972 0.006 1 727 68 68 PHE HD2 H 6.972 0.006 1 728 68 68 PHE HE1 H 7.377 0.002 1 729 68 68 PHE HE2 H 7.377 0.002 1 730 68 68 PHE HZ H 7.271 0.024 1 731 68 68 PHE C C 176.474 0.015 1 732 68 68 PHE CA C 61.442 0.056 1 733 68 68 PHE CB C 40.610 0.070 1 734 68 68 PHE CD1 C 131.856 0.088 1 735 68 68 PHE CD2 C 131.856 0.088 1 736 68 68 PHE CE1 C 131.213 0.058 1 737 68 68 PHE CE2 C 131.213 0.058 1 738 68 68 PHE CZ C 129.700 0.001 1 739 68 68 PHE N N 123.936 0.020 1 740 69 69 LEU H H 8.863 0.003 1 741 69 69 LEU HA H 3.227 0.006 1 742 69 69 LEU HB2 H 1.112 0.006 2 743 69 69 LEU HB3 H 1.202 0.011 2 744 69 69 LEU HG H 0.868 0.005 1 745 69 69 LEU HD1 H 0.430 0.001 2 746 69 69 LEU HD2 H 0.503 0.001 2 747 69 69 LEU C C 178.822 0.009 1 748 69 69 LEU CA C 57.724 0.023 1 749 69 69 LEU CB C 41.046 0.073 1 750 69 69 LEU CG C 25.794 0.089 1 751 69 69 LEU CD1 C 25.112 0.106 2 752 69 69 LEU CD2 C 24.007 0.013 2 753 69 69 LEU N N 120.301 0.031 1 754 70 70 SER H H 7.732 0.003 1 755 70 70 SER HA H 3.995 0.003 1 756 70 70 SER HB2 H 3.891 0.017 2 757 70 70 SER HB3 H 3.869 0.015 2 758 70 70 SER C C 176.843 0.032 1 759 70 70 SER CA C 61.384 0.029 1 760 70 70 SER CB C 62.703 0.056 1 761 70 70 SER N N 113.226 0.041 1 762 71 71 LEU H H 7.347 0.003 1 763 71 71 LEU HA H 3.982 0.005 1 764 71 71 LEU HB2 H 1.959 0.012 2 765 71 71 LEU HB3 H 1.506 0.011 2 766 71 71 LEU HG H 1.336 0.010 1 767 71 71 LEU HD1 H 0.706 0.002 2 768 71 71 LEU HD2 H 0.834 0.004 2 769 71 71 LEU C C 178.210 0.001 1 770 71 71 LEU CA C 57.857 0.071 1 771 71 71 LEU CB C 41.564 0.087 1 772 71 71 LEU CG C 26.644 0.107 1 773 71 71 LEU CD1 C 25.549 0.045 2 774 71 71 LEU CD2 C 23.156 0.031 2 775 71 71 LEU N N 121.434 0.010 1 776 72 72 MET H H 7.671 0.004 1 777 72 72 MET HA H 4.087 0.004 1 778 72 72 MET HB2 H 1.258 0.005 2 779 72 72 MET HB3 H 1.260 0.004 2 780 72 72 MET HG2 H 1.609 0.006 1 781 72 72 MET HG3 H 1.609 0.006 1 782 72 72 MET HE H 1.897 0.001 1 783 72 72 MET C C 178.023 0.015 1 784 72 72 MET CA C 55.241 0.026 1 785 72 72 MET CB C 30.179 0.102 1 786 72 72 MET CG C 31.610 0.016 1 787 72 72 MET CE C 16.439 0.002 1 788 72 72 MET N N 114.415 0.026 1 789 73 73 ALA H H 7.901 0.004 1 790 73 73 ALA HA H 4.289 0.003 1 791 73 73 ALA HB H 1.293 0.001 1 792 73 73 ALA C C 177.414 0.019 1 793 73 73 ALA CA C 52.123 0.040 1 794 73 73 ALA CB C 19.022 0.077 1 795 73 73 ALA N N 120.746 0.021 1 796 74 74 ARG H H 7.117 0.002 1 797 74 74 ARG HA H 4.057 0.008 1 798 74 74 ARG HB2 H 1.805 0.003 2 799 74 74 ARG HB3 H 1.880 0.007 2 800 74 74 ARG HG2 H 1.660 0.010 2 801 74 74 ARG HG3 H 1.808 0.004 2 802 74 74 ARG HD2 H 3.177 0.003 1 803 74 74 ARG HD3 H 3.177 0.003 1 804 74 74 ARG HE H 7.134 0.003 1 805 74 74 ARG C C 176.438 0.045 1 806 74 74 ARG CA C 57.387 0.094 1 807 74 74 ARG CB C 30.885 0.101 1 808 74 74 ARG CG C 26.906 0.089 1 809 74 74 ARG CD C 43.820 0.076 1 810 74 74 ARG N N 119.775 0.014 1 811 74 74 ARG NE N 84.613 0.035 1 812 75 75 LYS H H 8.541 0.004 1 813 75 75 LYS HA H 4.310 0.003 1 814 75 75 LYS HB2 H 1.785 0.006 2 815 75 75 LYS HB3 H 1.806 0.008 2 816 75 75 LYS HG2 H 1.443 0.003 1 817 75 75 LYS HG3 H 1.443 0.003 1 818 75 75 LYS HD2 H 1.708 0.005 1 819 75 75 LYS HD3 H 1.708 0.005 1 820 75 75 LYS HE2 H 3.015 0.003 1 821 75 75 LYS HE3 H 3.015 0.003 1 822 75 75 LYS C C 176.318 0.059 1 823 75 75 LYS CA C 56.279 0.062 1 824 75 75 LYS CB C 32.262 0.018 1 825 75 75 LYS CG C 24.751 0.046 1 826 75 75 LYS CD C 28.843 0.091 1 827 75 75 LYS CE C 42.023 0.137 1 828 75 75 LYS N N 125.067 0.034 1 829 76 76 MET H H 8.595 0.005 1 830 76 76 MET HA H 4.707 0.004 1 831 76 76 MET HB2 H 1.988 0.005 2 832 76 76 MET HB3 H 2.120 0.011 2 833 76 76 MET HG2 H 2.614 0.003 2 834 76 76 MET HG3 H 2.522 0.003 2 835 76 76 MET HE H 2.049 0.000 1 836 76 76 MET C C 176.980 0.009 1 837 76 76 MET CA C 54.280 0.049 1 838 76 76 MET CB C 33.617 0.062 1 839 76 76 MET CG C 31.665 0.055 1 840 76 76 MET CE C 16.746 0.000 1 841 76 76 MET N N 123.706 0.027 1 842 77 77 LYS H H 8.744 0.003 1 843 77 77 LYS HA H 4.399 0.005 1 844 77 77 LYS HB2 H 1.867 0.007 2 845 77 77 LYS HB3 H 2.008 0.004 2 846 77 77 LYS HG2 H 1.543 0.003 1 847 77 77 LYS HG3 H 1.543 0.003 1 848 77 77 LYS HD2 H 1.750 0.004 2 849 77 77 LYS HD3 H 1.750 0.004 2 850 77 77 LYS HE2 H 2.913 0.008 2 851 77 77 LYS HE3 H 3.027 0.002 2 852 77 77 LYS C C 177.484 0.033 1 853 77 77 LYS CA C 56.307 0.054 1 854 77 77 LYS CB C 32.997 0.081 1 855 77 77 LYS CG C 25.116 0.050 1 856 77 77 LYS CD C 29.101 0.008 1 857 77 77 LYS CE C 41.797 0.040 1 858 77 77 LYS N N 121.588 0.024 1 859 78 78 GLU H H 8.931 0.004 1 860 78 78 GLU HA H 4.077 0.003 1 861 78 78 GLU HB2 H 2.073 0.004 1 862 78 78 GLU HG2 H 2.368 0.002 1 863 78 78 GLU HG3 H 2.368 0.002 1 864 78 78 GLU C C 178.360 0.044 1 865 78 78 GLU CA C 59.796 0.062 1 866 78 78 GLU CB C 29.397 0.118 1 867 78 78 GLU CG C 36.400 0.015 1 868 78 78 GLU N N 123.011 0.016 1 869 79 79 GLN H H 8.750 0.003 1 870 79 79 GLN HA H 4.237 0.004 1 871 79 79 GLN HB2 H 2.097 0.009 2 872 79 79 GLN HB3 H 2.065 0.014 2 873 79 79 GLN HG2 H 2.450 0.002 1 874 79 79 GLN HG3 H 2.450 0.002 1 875 79 79 GLN HE21 H 7.743 0.002 1 876 79 79 GLN HE22 H 6.852 0.008 1 877 79 79 GLN C C 177.135 0.014 1 878 79 79 GLN CA C 58.145 0.080 1 879 79 79 GLN CB C 28.471 0.094 1 880 79 79 GLN CG C 33.735 0.046 1 881 79 79 GLN CD C 180.579 0.004 1 882 79 79 GLN N N 117.844 0.022 1 883 79 79 GLN NE2 N 112.786 0.096 1 884 80 80 ASP H H 7.429 0.009 1 885 80 80 ASP HA H 4.483 0.003 1 886 80 80 ASP HB2 H 2.710 0.012 2 887 80 80 ASP HB3 H 2.738 0.016 2 888 80 80 ASP C C 177.553 0.048 1 889 80 80 ASP CA C 56.525 0.114 1 890 80 80 ASP CB C 41.075 0.060 1 891 80 80 ASP N N 119.598 0.028 1 892 81 81 SER H H 8.178 0.003 1 893 81 81 SER HA H 4.168 0.002 1 894 81 81 SER HB2 H 3.966 0.004 1 895 81 81 SER HB3 H 3.966 0.004 1 896 81 81 SER C C 176.703 0.016 1 897 81 81 SER CA C 60.914 0.039 1 898 81 81 SER CB C 62.940 0.046 1 899 81 81 SER N N 115.484 0.041 1 900 82 82 GLU H H 8.228 0.004 1 901 82 82 GLU HA H 4.176 0.008 1 902 82 82 GLU HB2 H 2.196 0.004 1 903 82 82 GLU HB3 H 2.196 0.004 1 904 82 82 GLU HG2 H 2.403 0.010 2 905 82 82 GLU HG3 H 2.419 0.008 2 906 82 82 GLU C C 178.172 0.014 1 907 82 82 GLU CA C 59.228 0.075 1 908 82 82 GLU CB C 29.226 0.057 1 909 82 82 GLU CG C 36.018 0.045 1 910 82 82 GLU N N 121.946 0.031 1 911 83 83 GLU H H 8.087 0.005 1 912 83 83 GLU HA H 4.090 0.003 1 913 83 83 GLU HB2 H 2.096 0.007 2 914 83 83 GLU HB3 H 2.207 0.007 2 915 83 83 GLU HG2 H 2.418 0.003 2 916 83 83 GLU HG3 H 2.572 0.005 2 917 83 83 GLU C C 179.130 0.064 1 918 83 83 GLU CA C 59.765 0.051 1 919 83 83 GLU CB C 29.300 0.052 1 920 83 83 GLU CG C 36.517 0.038 1 921 83 83 GLU N N 117.831 0.014 1 922 84 84 GLU H H 7.961 0.004 1 923 84 84 GLU HA H 3.940 0.007 1 924 84 84 GLU HB2 H 1.948 0.011 2 925 84 84 GLU HB3 H 2.322 0.008 2 926 84 84 GLU HG2 H 2.650 0.008 2 927 84 84 GLU HG3 H 2.158 0.010 2 928 84 84 GLU C C 178.646 0.044 1 929 84 84 GLU CA C 59.555 0.060 1 930 84 84 GLU CB C 29.708 0.048 1 931 84 84 GLU CG C 37.123 0.101 1 932 84 84 GLU N N 117.085 0.034 1 933 85 85 LEU H H 7.656 0.003 1 934 85 85 LEU HA H 4.446 0.005 1 935 85 85 LEU HB2 H 1.635 0.005 2 936 85 85 LEU HB3 H 2.607 0.015 2 937 85 85 LEU HG H 1.990 0.013 1 938 85 85 LEU HD1 H 0.838 0.012 2 939 85 85 LEU HD2 H 0.939 0.004 2 940 85 85 LEU C C 179.411 0.034 1 941 85 85 LEU CA C 58.155 0.061 1 942 85 85 LEU CB C 41.565 0.067 1 943 85 85 LEU CG C 26.795 0.077 1 944 85 85 LEU CD1 C 22.848 0.019 2 945 85 85 LEU CD2 C 26.675 0.119 2 946 85 85 LEU N N 119.224 0.032 1 947 86 86 ILE H H 8.568 0.005 1 948 86 86 ILE HA H 3.766 0.005 1 949 86 86 ILE HB H 1.973 0.006 1 950 86 86 ILE HG12 H 0.734 0.010 2 951 86 86 ILE HG13 H 1.975 0.006 2 952 86 86 ILE HG2 H 0.856 0.001 1 953 86 86 ILE HD1 H 0.660 0.002 1 954 86 86 ILE C C 178.657 0.001 1 955 86 86 ILE CA C 65.617 0.049 1 956 86 86 ILE CB C 38.314 0.076 1 957 86 86 ILE CG1 C 28.984 0.062 1 958 86 86 ILE CG2 C 17.231 0.018 1 959 86 86 ILE CD1 C 13.500 0.006 1 960 86 86 ILE N N 122.126 0.029 1 961 87 87 GLU H H 7.969 0.003 1 962 87 87 GLU HA H 4.157 0.005 1 963 87 87 GLU HB2 H 2.200 0.011 2 964 87 87 GLU HB3 H 2.184 0.012 2 965 87 87 GLU HG2 H 2.113 0.008 2 966 87 87 GLU HG3 H 2.673 0.008 2 967 87 87 GLU C C 180.066 0.018 1 968 87 87 GLU CA C 58.598 0.054 1 969 87 87 GLU CB C 28.721 0.045 1 970 87 87 GLU CG C 35.350 0.079 1 971 87 87 GLU N N 116.533 0.032 1 972 88 88 ALA H H 8.249 0.003 1 973 88 88 ALA HA H 3.918 0.007 1 974 88 88 ALA HB H 1.702 0.001 1 975 88 88 ALA C C 178.053 0.018 1 976 88 88 ALA CA C 55.480 0.049 1 977 88 88 ALA CB C 18.044 0.111 1 978 88 88 ALA N N 120.706 0.012 1 979 89 89 PHE H H 8.785 0.004 1 980 89 89 PHE HA H 3.061 0.008 1 981 89 89 PHE HB2 H 2.932 0.010 2 982 89 89 PHE HB3 H 3.284 0.009 2 983 89 89 PHE HD1 H 6.678 0.004 1 984 89 89 PHE HD2 H 6.678 0.004 1 985 89 89 PHE HE1 H 7.062 0.008 1 986 89 89 PHE HE2 H 7.062 0.008 1 987 89 89 PHE HZ H 7.246 0.005 1 988 89 89 PHE C C 176.954 0.029 1 989 89 89 PHE CA C 62.734 0.091 1 990 89 89 PHE CB C 39.219 0.102 1 991 89 89 PHE CD1 C 131.913 0.062 1 992 89 89 PHE CD2 C 131.913 0.062 1 993 89 89 PHE CE1 C 131.452 0.067 1 994 89 89 PHE CE2 C 131.452 0.067 1 995 89 89 PHE CZ C 131.207 0.079 1 996 89 89 PHE N N 119.159 0.046 1 997 90 90 LYS H H 7.980 0.005 1 998 90 90 LYS HA H 3.902 0.005 1 999 90 90 LYS HB2 H 1.939 0.008 1 1000 90 90 LYS HG2 H 1.577 0.007 2 1001 90 90 LYS HG3 H 1.925 0.007 2 1002 90 90 LYS HD2 H 1.701 0.003 1 1003 90 90 LYS HD3 H 1.700 0.004 1 1004 90 90 LYS HE2 H 2.901 0.003 1 1005 90 90 LYS HE3 H 2.901 0.003 1 1006 90 90 LYS C C 178.807 0.000 1 1007 90 90 LYS CA C 59.716 0.072 1 1008 90 90 LYS CB C 32.869 0.067 1 1009 90 90 LYS CG C 25.930 0.039 1 1010 90 90 LYS CD C 29.849 0.080 1 1011 90 90 LYS CE C 41.717 0.080 1 1012 90 90 LYS N N 115.737 0.047 1 1013 91 91 VAL H H 7.328 0.005 1 1014 91 91 VAL HA H 3.646 0.007 1 1015 91 91 VAL HB H 2.349 0.006 1 1016 91 91 VAL HG1 H 0.878 0.002 2 1017 91 91 VAL HG2 H 1.019 0.002 2 1018 91 91 VAL C C 177.311 0.020 1 1019 91 91 VAL CA C 65.553 0.046 1 1020 91 91 VAL CB C 31.287 0.053 1 1021 91 91 VAL CG1 C 22.574 0.057 2 1022 91 91 VAL CG2 C 22.387 0.050 2 1023 91 91 VAL N N 117.104 0.028 1 1024 92 92 PHE H H 7.353 0.004 1 1025 92 92 PHE HA H 4.242 0.009 1 1026 92 92 PHE HB2 H 2.649 0.006 2 1027 92 92 PHE HB3 H 2.823 0.010 2 1028 92 92 PHE HD1 H 7.258 0.005 1 1029 92 92 PHE HD2 H 7.258 0.005 1 1030 92 92 PHE HE1 H 7.268 0.004 1 1031 92 92 PHE HE2 H 7.268 0.004 1 1032 92 92 PHE HZ H 7.115 0.002 1 1033 92 92 PHE C C 176.745 0.030 1 1034 92 92 PHE CA C 59.802 0.105 1 1035 92 92 PHE CB C 40.109 0.094 1 1036 92 92 PHE CD1 C 131.462 0.043 1 1037 92 92 PHE CD2 C 131.462 0.043 1 1038 92 92 PHE CE1 C 130.270 0.063 1 1039 92 92 PHE CE2 C 130.270 0.063 1 1040 92 92 PHE CZ C 128.636 0.002 1 1041 92 92 PHE N N 117.034 0.057 1 1042 93 93 ASP H H 7.948 0.007 1 1043 93 93 ASP HA H 4.553 0.005 1 1044 93 93 ASP HB2 H 1.448 0.006 2 1045 93 93 ASP HB3 H 2.405 0.007 2 1046 93 93 ASP C C 177.336 0.038 1 1047 93 93 ASP CA C 52.294 0.024 1 1048 93 93 ASP CB C 38.553 0.098 1 1049 93 93 ASP N N 116.866 0.032 1 1050 94 94 ARG H H 7.722 0.004 1 1051 94 94 ARG HA H 3.959 0.005 1 1052 94 94 ARG HB2 H 1.808 0.005 2 1053 94 94 ARG HB3 H 1.941 0.006 2 1054 94 94 ARG HG2 H 1.714 0.005 2 1055 94 94 ARG HG3 H 1.805 0.005 2 1056 94 94 ARG HD2 H 3.245 0.012 1 1057 94 94 ARG HE H 7.238 0.000 1 1058 94 94 ARG C C 177.965 0.019 1 1059 94 94 ARG CA C 59.038 0.069 1 1060 94 94 ARG CB C 30.715 0.049 1 1061 94 94 ARG CG C 26.917 0.033 1 1062 94 94 ARG CD C 43.152 0.059 1 1063 94 94 ARG N N 125.413 0.044 1 1064 94 94 ARG NE N 83.501 0.000 1 1065 95 95 ASP H H 8.127 0.005 1 1066 95 95 ASP HA H 4.609 0.014 1 1067 95 95 ASP HB2 H 2.648 0.009 2 1068 95 95 ASP HB3 H 3.105 0.007 2 1069 95 95 ASP C C 177.884 0.033 1 1070 95 95 ASP CA C 52.909 0.051 1 1071 95 95 ASP CB C 39.652 0.051 1 1072 95 95 ASP N N 113.893 0.050 1 1073 96 96 GLY H H 7.806 0.002 1 1074 96 96 GLY HA2 H 3.858 0.007 2 1075 96 96 GLY HA3 H 3.932 0.002 2 1076 96 96 GLY C C 175.078 0.000 1 1077 96 96 GLY CA C 47.239 0.035 1 1078 96 96 GLY N N 108.767 0.012 1 1079 97 97 ASN H H 8.185 0.002 1 1080 97 97 ASN HA H 4.674 0.005 1 1081 97 97 ASN HB2 H 2.620 0.007 2 1082 97 97 ASN HB3 H 3.296 0.003 2 1083 97 97 ASN HD21 H 7.963 0.003 1 1084 97 97 ASN HD22 H 6.803 0.005 1 1085 97 97 ASN C C 176.092 0.031 1 1086 97 97 ASN CA C 52.512 0.062 1 1087 97 97 ASN CB C 37.823 0.048 1 1088 97 97 ASN CG C 179.104 0.014 1 1089 97 97 ASN N N 119.255 0.000 1 1090 97 97 ASN ND2 N 115.049 0.062 1 1091 98 98 GLY H H 10.959 0.002 1 1092 98 98 GLY HA2 H 3.676 0.005 2 1093 98 98 GLY HA3 H 4.273 0.004 2 1094 98 98 GLY C C 172.936 0.000 1 1095 98 98 GLY CA C 45.490 0.070 1 1096 98 98 GLY N N 113.794 0.045 1 1097 99 99 LEU H H 7.459 0.003 1 1098 99 99 LEU HA H 4.905 0.013 1 1099 99 99 LEU HB2 H 1.580 0.015 2 1100 99 99 LEU HB3 H 0.965 0.020 2 1101 99 99 LEU HG H 1.354 0.007 1 1102 99 99 LEU HD1 H 0.445 0.003 2 1103 99 99 LEU HD2 H 0.916 0.003 2 1104 99 99 LEU C C 175.753 0.031 1 1105 99 99 LEU CA C 52.744 0.043 1 1106 99 99 LEU CB C 46.633 0.109 1 1107 99 99 LEU CG C 25.675 0.055 1 1108 99 99 LEU CD1 C 25.195 0.041 2 1109 99 99 LEU CD2 C 23.663 0.081 2 1110 99 99 LEU N N 118.641 0.020 1 1111 100 100 ILE H H 9.952 0.009 1 1112 100 100 ILE HA H 4.815 0.008 1 1113 100 100 ILE HB H 2.024 0.010 1 1114 100 100 ILE HG2 H 0.986 0.004 1 1115 100 100 ILE HD1 H 0.370 0.006 1 1116 100 100 ILE C C 175.882 0.018 1 1117 100 100 ILE CA C 61.305 0.055 1 1118 100 100 ILE CB C 38.355 0.043 1 1119 100 100 ILE CG2 C 17.690 0.094 1 1120 100 100 ILE CD1 C 15.045 0.020 1 1121 100 100 ILE N N 127.871 0.047 1 1122 101 101 SER H H 9.293 0.006 1 1123 101 101 SER HA H 4.773 0.000 1 1124 101 101 SER HB2 H 4.019 0.000 2 1125 101 101 SER HB3 H 4.411 0.000 2 1126 101 101 SER C C 174.938 0.000 1 1127 101 101 SER CA C 55.757 0.024 1 1128 101 101 SER CB C 67.094 0.063 1 1129 101 101 SER N N 124.652 0.047 1 1130 102 102 ALA H H 9.233 0.003 1 1131 102 102 ALA HA H 3.916 0.003 1 1132 102 102 ALA HB H 1.409 0.002 1 1133 102 102 ALA C C 179.261 0.040 1 1134 102 102 ALA CA C 55.920 0.059 1 1135 102 102 ALA CB C 17.786 0.083 1 1136 102 102 ALA N N 123.243 0.027 1 1137 103 103 ALA H H 8.218 0.003 1 1138 103 103 ALA HA H 4.057 0.010 1 1139 103 103 ALA HB H 1.438 0.002 1 1140 103 103 ALA C C 181.736 0.036 1 1141 103 103 ALA CA C 55.263 0.057 1 1142 103 103 ALA CB C 18.390 0.080 1 1143 103 103 ALA N N 118.608 0.022 1 1144 104 104 GLU H H 7.895 0.007 1 1145 104 104 GLU HA H 4.054 0.005 1 1146 104 104 GLU HB2 H 2.606 0.009 1 1147 104 104 GLU HG2 H 2.600 0.012 1 1148 104 104 GLU C C 178.873 0.019 1 1149 104 104 GLU CA C 59.489 0.030 1 1150 104 104 GLU CB C 29.292 0.100 1 1151 104 104 GLU CG C 37.801 0.087 1 1152 104 104 GLU N N 120.353 0.063 1 1153 105 105 LEU H H 8.808 0.004 1 1154 105 105 LEU HA H 4.100 0.009 1 1155 105 105 LEU HB2 H 1.562 0.023 2 1156 105 105 LEU HB3 H 1.939 0.015 2 1157 105 105 LEU HG H 1.625 0.004 1 1158 105 105 LEU HD1 H 0.864 0.006 2 1159 105 105 LEU HD2 H 0.925 0.018 2 1160 105 105 LEU C C 178.543 0.027 1 1161 105 105 LEU CA C 58.601 0.072 1 1162 105 105 LEU CB C 42.269 0.067 1 1163 105 105 LEU CG C 27.721 0.020 1 1164 105 105 LEU CD1 C 23.963 0.066 2 1165 105 105 LEU CD2 C 26.346 0.036 2 1166 105 105 LEU N N 120.738 0.039 1 1167 106 106 ARG H H 8.774 0.004 1 1168 106 106 ARG HA H 3.863 0.006 1 1169 106 106 ARG HB2 H 1.796 0.007 2 1170 106 106 ARG HB3 H 1.964 0.006 2 1171 106 106 ARG HG2 H 1.638 0.010 2 1172 106 106 ARG HG3 H 1.796 0.006 2 1173 106 106 ARG HD2 H 3.164 0.007 2 1174 106 106 ARG HD3 H 3.266 0.005 2 1175 106 106 ARG HE H 7.314 0.001 1 1176 106 106 ARG C C 178.735 0.005 1 1177 106 106 ARG CA C 60.041 0.068 1 1178 106 106 ARG CB C 30.835 0.063 1 1179 106 106 ARG CG C 28.031 0.071 1 1180 106 106 ARG CD C 43.858 0.073 1 1181 106 106 ARG N N 118.001 0.043 1 1182 106 106 ARG NE N 84.473 0.017 1 1183 107 107 HIS H H 7.799 0.004 1 1184 107 107 HIS HA H 4.263 0.008 1 1185 107 107 HIS HB2 H 3.264 0.009 2 1186 107 107 HIS HB3 H 3.317 0.016 2 1187 107 107 HIS HD2 H 6.940 0.008 1 1188 107 107 HIS HE1 H 7.891 0.014 1 1189 107 107 HIS C C 178.055 0.002 1 1190 107 107 HIS CA C 59.985 0.078 1 1191 107 107 HIS CB C 31.007 0.066 1 1192 107 107 HIS CD2 C 118.861 0.113 1 1193 107 107 HIS CE1 C 138.553 0.036 1 1194 107 107 HIS N N 118.839 0.068 1 1195 108 108 VAL H H 8.257 0.004 1 1196 108 108 VAL HA H 3.432 0.009 1 1197 108 108 VAL HB H 1.859 0.013 1 1198 108 108 VAL HG1 H -0.006 0.003 2 1199 108 108 VAL HG2 H 0.916 0.002 2 1200 108 108 VAL C C 177.998 0.048 1 1201 108 108 VAL CA C 66.906 0.069 1 1202 108 108 VAL CB C 31.403 0.111 1 1203 108 108 VAL CG1 C 20.685 0.055 2 1204 108 108 VAL CG2 C 23.752 0.075 2 1205 108 108 VAL N N 119.260 0.057 1 1206 109 109 MET H H 8.566 0.004 1 1207 109 109 MET HA H 4.244 0.003 1 1208 109 109 MET HB2 H 1.946 0.007 2 1209 109 109 MET HB3 H 2.328 0.010 2 1210 109 109 MET HG2 H 2.677 0.020 2 1211 109 109 MET HG3 H 2.829 0.012 2 1212 109 109 MET HE H 2.010 0.000 1 1213 109 109 MET C C 179.105 0.066 1 1214 109 109 MET CA C 57.829 0.053 1 1215 109 109 MET CB C 30.688 0.111 1 1216 109 109 MET CG C 33.930 0.104 1 1217 109 109 MET CE C 18.415 0.000 1 1218 109 109 MET N N 116.436 0.034 1 1219 110 110 THR H H 7.897 0.006 1 1220 110 110 THR HA H 4.034 0.007 1 1221 110 110 THR HB H 4.231 0.004 1 1222 110 110 THR HG2 H 1.199 0.001 1 1223 110 110 THR C C 178.219 0.011 1 1224 110 110 THR CA C 66.792 0.100 1 1225 110 110 THR CB C 68.521 0.078 1 1226 110 110 THR CG2 C 21.417 0.105 1 1227 110 110 THR N N 115.474 0.037 1 1228 111 111 ASN H H 7.514 0.004 1 1229 111 111 ASN HA H 4.522 0.002 1 1230 111 111 ASN HB2 H 2.601 0.010 2 1231 111 111 ASN HB3 H 2.613 0.008 2 1232 111 111 ASN HD21 H 6.449 0.007 1 1233 111 111 ASN HD22 H 6.843 0.000 1 1234 111 111 ASN C C 175.435 0.020 1 1235 111 111 ASN CA C 56.053 0.050 1 1236 111 111 ASN CB C 38.329 0.076 1 1237 111 111 ASN CG C 175.809 0.020 1 1238 111 111 ASN N N 122.222 0.036 1 1239 111 111 ASN ND2 N 112.200 0.065 1 1240 112 112 LEU H H 7.908 0.003 1 1241 112 112 LEU HA H 4.405 0.006 1 1242 112 112 LEU HB2 H 1.765 0.011 2 1243 112 112 LEU HB3 H 1.921 0.016 2 1244 112 112 LEU HG H 1.928 0.010 1 1245 112 112 LEU HD1 H 0.742 0.003 2 1246 112 112 LEU HD2 H 0.803 0.003 2 1247 112 112 LEU C C 176.542 0.013 1 1248 112 112 LEU CA C 54.415 0.066 1 1249 112 112 LEU CB C 41.210 0.061 1 1250 112 112 LEU CG C 26.345 0.025 1 1251 112 112 LEU CD1 C 23.629 0.035 2 1252 112 112 LEU CD2 C 25.529 0.059 2 1253 112 112 LEU N N 118.584 0.036 1 1254 113 113 GLY H H 7.879 0.007 1 1255 113 113 GLY HA2 H 3.776 0.010 2 1256 113 113 GLY HA3 H 3.989 0.010 2 1257 113 113 GLY C C 174.158 0.000 1 1258 113 113 GLY CA C 46.043 0.066 1 1259 113 113 GLY N N 108.247 0.028 1 1260 114 114 GLU H H 7.786 0.003 1 1261 114 114 GLU HA H 4.319 0.004 1 1262 114 114 GLU HB2 H 1.685 0.012 2 1263 114 114 GLU HB3 H 1.971 0.006 2 1264 114 114 GLU HG2 H 1.793 0.011 1 1265 114 114 GLU C C 175.200 0.019 1 1266 114 114 GLU CA C 54.122 0.056 1 1267 114 114 GLU CB C 30.537 0.060 1 1268 114 114 GLU CG C 35.950 0.053 1 1269 114 114 GLU N N 118.278 0.023 1 1270 115 115 LYS H H 8.868 0.004 1 1271 115 115 LYS HA H 4.433 0.004 1 1272 115 115 LYS HB2 H 1.591 0.008 2 1273 115 115 LYS HB3 H 1.775 0.004 2 1274 115 115 LYS HG2 H 1.277 0.011 2 1275 115 115 LYS HG3 H 1.321 0.009 2 1276 115 115 LYS HD2 H 1.634 0.010 2 1277 115 115 LYS HD3 H 1.632 0.011 2 1278 115 115 LYS HE2 H 2.941 0.002 1 1279 115 115 LYS HE3 H 2.941 0.002 1 1280 115 115 LYS C C 175.382 0.007 1 1281 115 115 LYS CA C 55.044 0.056 1 1282 115 115 LYS CB C 31.802 0.064 1 1283 115 115 LYS CG C 24.465 0.070 1 1284 115 115 LYS CD C 29.061 0.067 1 1285 115 115 LYS CE C 41.982 0.082 1 1286 115 115 LYS N N 125.734 0.022 1 1287 116 116 LEU H H 8.266 0.003 1 1288 116 116 LEU HA H 4.764 0.006 1 1289 116 116 LEU HB2 H 1.484 0.014 2 1290 116 116 LEU HB3 H 1.573 0.008 2 1291 116 116 LEU HG H 1.649 0.006 1 1292 116 116 LEU HD1 H 0.797 0.005 2 1293 116 116 LEU HD2 H 0.796 0.003 2 1294 116 116 LEU C C 178.454 0.024 1 1295 116 116 LEU CA C 54.034 0.096 1 1296 116 116 LEU CB C 44.046 0.052 1 1297 116 116 LEU CG C 27.968 0.039 1 1298 116 116 LEU CD1 C 26.566 0.032 2 1299 116 116 LEU CD2 C 23.522 0.098 2 1300 116 116 LEU N N 124.950 0.027 1 1301 117 117 THR H H 9.395 0.004 1 1302 117 117 THR HA H 4.434 0.005 1 1303 117 117 THR HB H 4.740 0.005 1 1304 117 117 THR HG2 H 1.336 0.014 1 1305 117 117 THR C C 175.474 0.019 1 1306 117 117 THR CA C 60.724 0.092 1 1307 117 117 THR CB C 70.767 0.039 1 1308 117 117 THR CG2 C 21.599 0.046 1 1309 117 117 THR N N 115.451 0.040 1 1310 118 118 ASP H H 8.917 0.002 1 1311 118 118 ASP HA H 4.251 0.003 1 1312 118 118 ASP HB2 H 2.632 0.006 2 1313 118 118 ASP HB3 H 2.791 0.004 2 1314 118 118 ASP C C 178.795 0.002 1 1315 118 118 ASP CA C 58.225 0.111 1 1316 118 118 ASP CB C 39.422 0.024 1 1317 118 118 ASP N N 121.237 0.020 1 1318 119 119 ASP H H 8.292 0.002 1 1319 119 119 ASP HA H 4.426 0.003 1 1320 119 119 ASP HB2 H 2.545 0.004 2 1321 119 119 ASP HB3 H 2.682 0.006 2 1322 119 119 ASP C C 178.684 0.017 1 1323 119 119 ASP CA C 57.181 0.048 1 1324 119 119 ASP CB C 40.352 0.057 1 1325 119 119 ASP N N 118.259 0.021 1 1326 120 120 GLU H H 7.765 0.002 1 1327 120 120 GLU HA H 3.998 0.009 1 1328 120 120 GLU HB2 H 1.855 0.006 2 1329 120 120 GLU HB3 H 2.079 0.009 2 1330 120 120 GLU HG2 H 2.062 0.005 2 1331 120 120 GLU HG3 H 2.287 0.002 2 1332 120 120 GLU C C 180.017 0.008 1 1333 120 120 GLU CA C 59.264 0.016 1 1334 120 120 GLU CB C 30.239 0.061 1 1335 120 120 GLU CG C 38.058 0.096 1 1336 120 120 GLU N N 121.364 0.037 1 1337 121 121 VAL H H 8.198 0.008 1 1338 121 121 VAL HA H 3.528 0.005 1 1339 121 121 VAL HB H 2.247 0.009 1 1340 121 121 VAL HG1 H 0.974 0.004 2 1341 121 121 VAL HG2 H 0.988 0.009 2 1342 121 121 VAL C C 177.212 0.026 1 1343 121 121 VAL CA C 67.238 0.089 1 1344 121 121 VAL CB C 31.446 0.107 1 1345 121 121 VAL CG1 C 23.986 0.079 2 1346 121 121 VAL CG2 C 21.900 0.008 2 1347 121 121 VAL N N 121.914 0.041 1 1348 122 122 ASP H H 7.940 0.003 1 1349 122 122 ASP HA H 4.353 0.002 1 1350 122 122 ASP HB2 H 2.655 0.002 2 1351 122 122 ASP HB3 H 2.830 0.006 2 1352 122 122 ASP C C 179.132 0.003 1 1353 122 122 ASP CA C 57.661 0.057 1 1354 122 122 ASP CB C 40.417 0.064 1 1355 122 122 ASP N N 119.200 0.033 1 1356 123 123 GLU H H 8.101 0.004 1 1357 123 123 GLU HA H 4.010 0.004 1 1358 123 123 GLU HB2 H 2.103 0.011 1 1359 123 123 GLU HG2 H 2.292 0.006 1 1360 123 123 GLU C C 177.777 0.030 1 1361 123 123 GLU CA C 59.176 0.056 1 1362 123 123 GLU CB C 29.490 0.035 1 1363 123 123 GLU CG C 35.828 0.033 1 1364 123 123 GLU N N 120.208 0.036 1 1365 124 124 MET H H 7.835 0.003 1 1366 124 124 MET HA H 4.047 0.004 1 1367 124 124 MET HB2 H 2.083 0.008 2 1368 124 124 MET HB3 H 2.217 0.007 2 1369 124 124 MET HG2 H 2.330 0.007 2 1370 124 124 MET HG3 H 2.710 0.003 2 1371 124 124 MET HE H 2.014 0.000 1 1372 124 124 MET C C 179.328 0.001 1 1373 124 124 MET CA C 59.485 0.063 1 1374 124 124 MET CB C 32.853 0.121 1 1375 124 124 MET CG C 32.428 0.045 1 1376 124 124 MET CE C 16.730 0.000 1 1377 124 124 MET N N 120.008 0.044 1 1378 125 125 ILE H H 7.923 0.006 1 1379 125 125 ILE HA H 3.500 0.004 1 1380 125 125 ILE HB H 2.044 0.010 1 1381 125 125 ILE HG12 H 1.021 0.010 2 1382 125 125 ILE HG13 H 1.689 0.005 2 1383 125 125 ILE HG2 H 0.671 0.003 1 1384 125 125 ILE HD1 H 0.756 0.005 1 1385 125 125 ILE C C 177.003 0.027 1 1386 125 125 ILE CA C 65.055 0.016 1 1387 125 125 ILE CB C 36.863 0.084 1 1388 125 125 ILE CG1 C 28.836 0.131 1 1389 125 125 ILE CG2 C 16.242 0.036 1 1390 125 125 ILE CD1 C 11.775 0.039 1 1391 125 125 ILE N N 118.004 0.044 1 1392 126 126 ARG H H 8.402 0.004 1 1393 126 126 ARG HA H 4.012 0.004 1 1394 126 126 ARG HB2 H 1.884 0.006 2 1395 126 126 ARG HB3 H 1.947 0.002 2 1396 126 126 ARG HG2 H 1.631 0.005 2 1397 126 126 ARG HG3 H 1.781 0.006 2 1398 126 126 ARG HD2 H 3.233 0.002 2 1399 126 126 ARG HD3 H 3.234 0.003 2 1400 126 126 ARG HE H 7.537 0.001 1 1401 126 126 ARG C C 179.379 0.022 1 1402 126 126 ARG CA C 59.877 0.043 1 1403 126 126 ARG CB C 30.266 0.049 1 1404 126 126 ARG CG C 27.884 0.095 1 1405 126 126 ARG CD C 43.319 0.068 1 1406 126 126 ARG N N 118.644 0.034 1 1407 126 126 ARG NE N 84.376 0.007 1 1408 127 127 GLU H H 7.990 0.004 1 1409 127 127 GLU HA H 3.987 0.004 1 1410 127 127 GLU HB2 H 2.043 0.003 2 1411 127 127 GLU HB3 H 2.065 0.001 2 1412 127 127 GLU HG2 H 2.266 0.004 2 1413 127 127 GLU HG3 H 2.451 0.003 2 1414 127 127 GLU C C 177.172 0.006 1 1415 127 127 GLU CA C 58.610 0.081 1 1416 127 127 GLU CB C 29.660 0.090 1 1417 127 127 GLU CG C 36.427 0.036 1 1418 127 127 GLU N N 115.568 0.027 1 1419 128 128 ALA H H 7.238 0.005 1 1420 128 128 ALA HA H 4.490 0.003 1 1421 128 128 ALA HB H 1.400 0.001 1 1422 128 128 ALA C C 177.925 0.019 1 1423 128 128 ALA CA C 51.845 0.050 1 1424 128 128 ALA CB C 20.883 0.110 1 1425 128 128 ALA N N 118.685 0.023 1 1426 129 129 ASP H H 8.043 0.003 1 1427 129 129 ASP HA H 4.480 0.006 1 1428 129 129 ASP HB2 H 2.552 0.006 2 1429 129 129 ASP HB3 H 2.850 0.017 2 1430 129 129 ASP C C 176.003 0.013 1 1431 129 129 ASP CA C 54.301 0.055 1 1432 129 129 ASP CB C 40.409 0.027 1 1433 129 129 ASP N N 118.364 0.052 1 1434 130 130 ILE H H 8.424 0.005 1 1435 130 130 ILE HA H 3.987 0.006 1 1436 130 130 ILE HB H 2.055 0.006 1 1437 130 130 ILE HG12 H 1.407 0.005 2 1438 130 130 ILE HG13 H 1.627 0.006 2 1439 130 130 ILE HG2 H 0.934 0.002 1 1440 130 130 ILE HD1 H 0.854 0.002 1 1441 130 130 ILE C C 177.772 0.025 1 1442 130 130 ILE CA C 62.822 0.061 1 1443 130 130 ILE CB C 38.155 0.082 1 1444 130 130 ILE CG1 C 27.594 0.098 1 1445 130 130 ILE CG2 C 17.245 0.050 1 1446 130 130 ILE CD1 C 11.664 0.059 1 1447 130 130 ILE N N 127.497 0.033 1 1448 131 131 ASP H H 8.214 0.004 1 1449 131 131 ASP HA H 4.567 0.005 1 1450 131 131 ASP HB2 H 2.638 0.008 2 1451 131 131 ASP HB3 H 3.078 0.002 2 1452 131 131 ASP C C 178.221 0.012 1 1453 131 131 ASP CA C 53.766 0.051 1 1454 131 131 ASP CB C 39.987 0.086 1 1455 131 131 ASP N N 117.009 0.046 1 1456 132 132 GLY H H 7.575 0.003 1 1457 132 132 GLY HA2 H 3.836 0.003 2 1458 132 132 GLY HA3 H 4.012 0.011 2 1459 132 132 GLY C C 175.337 0.000 1 1460 132 132 GLY CA C 47.504 0.085 1 1461 132 132 GLY N N 108.743 0.018 1 1462 133 133 ASP H H 8.378 0.002 1 1463 133 133 ASP HA H 4.638 0.006 1 1464 133 133 ASP HB2 H 2.529 0.010 2 1465 133 133 ASP HB3 H 3.100 0.009 2 1466 133 133 ASP C C 179.163 0.000 1 1467 133 133 ASP CA C 53.672 0.202 1 1468 133 133 ASP CB C 40.389 0.097 1 1469 133 133 ASP N N 121.026 0.014 1 1470 134 134 GLY H H 10.528 0.007 1 1471 134 134 GLY HA2 H 3.436 0.005 2 1472 134 134 GLY HA3 H 4.010 0.009 2 1473 134 134 GLY C C 172.361 0.000 1 1474 134 134 GLY CA C 46.130 0.076 1 1475 134 134 GLY N N 115.536 0.037 1 1476 135 135 HIS H H 8.329 0.002 1 1477 135 135 HIS HA H 5.044 0.005 1 1478 135 135 HIS HB2 H 2.736 0.016 2 1479 135 135 HIS HB3 H 2.908 0.021 2 1480 135 135 HIS HD2 H 7.036 0.005 1 1481 135 135 HIS HE1 H 7.806 0.005 1 1482 135 135 HIS C C 174.747 0.009 1 1483 135 135 HIS CA C 54.141 0.034 1 1484 135 135 HIS CB C 34.723 0.163 1 1485 135 135 HIS CD2 C 119.698 0.058 1 1486 135 135 HIS CE1 C 139.706 0.000 1 1487 135 135 HIS N N 116.296 0.012 1 1488 136 136 ILE H H 9.251 0.006 1 1489 136 136 ILE HA H 5.176 0.007 1 1490 136 136 ILE HB H 2.058 0.009 1 1491 136 136 ILE HG12 H 1.620 0.004 2 1492 136 136 ILE HG13 H 0.926 0.006 2 1493 136 136 ILE HG2 H 1.272 0.006 1 1494 136 136 ILE HD1 H 0.786 0.007 1 1495 136 136 ILE C C 176.028 0.007 1 1496 136 136 ILE CA C 60.170 0.110 1 1497 136 136 ILE CB C 39.743 0.103 1 1498 136 136 ILE CG1 C 27.104 0.068 1 1499 136 136 ILE CG2 C 17.935 0.081 1 1500 136 136 ILE CD1 C 13.142 0.108 1 1501 136 136 ILE N N 124.645 0.044 1 1502 137 137 ASN H H 9.543 0.004 1 1503 137 137 ASN HA H 5.441 0.009 1 1504 137 137 ASN HB2 H 3.221 0.004 2 1505 137 137 ASN HB3 H 3.429 0.003 2 1506 137 137 ASN HD21 H 6.708 0.003 1 1507 137 137 ASN HD22 H 7.267 0.000 1 1508 137 137 ASN C C 175.350 0.001 1 1509 137 137 ASN CA C 51.192 0.039 1 1510 137 137 ASN CB C 38.036 0.089 1 1511 137 137 ASN CG C 175.281 0.053 1 1512 137 137 ASN N N 129.549 0.039 1 1513 137 137 ASN ND2 N 107.898 0.018 1 1514 138 138 TYR H H 8.708 0.004 1 1515 138 138 TYR HA H 3.504 0.005 1 1516 138 138 TYR HB2 H 1.964 0.007 2 1517 138 138 TYR HB3 H 2.390 0.008 2 1518 138 138 TYR HD1 H 6.498 0.013 1 1519 138 138 TYR HD2 H 6.498 0.013 1 1520 138 138 TYR HE1 H 6.522 0.013 1 1521 138 138 TYR HE2 H 6.522 0.013 1 1522 138 138 TYR C C 176.136 0.035 1 1523 138 138 TYR CA C 63.070 0.086 1 1524 138 138 TYR CB C 37.468 0.161 1 1525 138 138 TYR CD1 C 132.214 0.097 1 1526 138 138 TYR CD2 C 132.214 0.097 1 1527 138 138 TYR CE1 C 118.223 0.043 1 1528 138 138 TYR CE2 C 118.223 0.043 1 1529 138 138 TYR N N 119.351 0.025 1 1530 139 139 GLU H H 8.110 0.002 1 1531 139 139 GLU HA H 3.667 0.003 1 1532 139 139 GLU HB2 H 1.994 0.004 2 1533 139 139 GLU HB3 H 2.092 0.008 2 1534 139 139 GLU HG2 H 2.317 0.002 1 1535 139 139 GLU HG3 H 2.317 0.002 1 1536 139 139 GLU C C 180.518 0.007 1 1537 139 139 GLU CA C 60.153 0.032 1 1538 139 139 GLU CB C 28.987 0.073 1 1539 139 139 GLU CG C 36.839 0.026 1 1540 139 139 GLU N N 118.978 0.025 1 1541 140 140 GLU H H 8.847 0.003 1 1542 140 140 GLU HA H 4.033 0.006 1 1543 140 140 GLU HB2 H 2.060 0.004 1 1544 140 140 GLU HG2 H 2.283 0.003 1 1545 140 140 GLU C C 179.323 0.012 1 1546 140 140 GLU CA C 58.208 0.027 1 1547 140 140 GLU CB C 29.951 0.087 1 1548 140 140 GLU CG C 36.853 0.038 1 1549 140 140 GLU N N 119.821 0.021 1 1550 141 141 PHE H H 8.978 0.006 1 1551 141 141 PHE HA H 4.053 0.008 1 1552 141 141 PHE HB2 H 3.256 0.010 2 1553 141 141 PHE HB3 H 3.556 0.010 2 1554 141 141 PHE HD1 H 7.019 0.004 1 1555 141 141 PHE HD2 H 7.019 0.004 1 1556 141 141 PHE HE1 H 7.218 0.004 1 1557 141 141 PHE HE2 H 7.218 0.004 1 1558 141 141 PHE HZ H 6.983 0.005 1 1559 141 141 PHE C C 176.447 0.020 1 1560 141 141 PHE CA C 61.377 0.108 1 1561 141 141 PHE CB C 39.913 0.033 1 1562 141 141 PHE CD1 C 131.904 0.048 1 1563 141 141 PHE CD2 C 131.904 0.048 1 1564 141 141 PHE CE1 C 130.618 0.063 1 1565 141 141 PHE CE2 C 130.618 0.063 1 1566 141 141 PHE CZ C 131.798 0.013 1 1567 141 141 PHE N N 125.450 0.053 1 1568 142 142 VAL H H 8.494 0.004 1 1569 142 142 VAL HA H 3.114 0.004 1 1570 142 142 VAL HB H 1.830 0.009 1 1571 142 142 VAL HG1 H 0.556 0.002 2 1572 142 142 VAL HG2 H 0.777 0.003 2 1573 142 142 VAL C C 178.180 0.022 1 1574 142 142 VAL CA C 67.510 0.070 1 1575 142 142 VAL CB C 31.636 0.020 1 1576 142 142 VAL CG1 C 23.142 0.062 2 1577 142 142 VAL CG2 C 21.294 0.039 2 1578 142 142 VAL N N 119.651 0.039 1 1579 143 143 ARG H H 7.513 0.005 1 1580 143 143 ARG HA H 3.963 0.006 1 1581 143 143 ARG HB2 H 1.859 0.002 2 1582 143 143 ARG HB3 H 1.883 0.003 2 1583 143 143 ARG HG2 H 1.557 0.009 2 1584 143 143 ARG HG3 H 1.708 0.005 2 1585 143 143 ARG HD2 H 3.225 0.002 1 1586 143 143 ARG HD3 H 3.225 0.002 1 1587 143 143 ARG HE H 7.384 0.001 1 1588 143 143 ARG C C 178.936 0.020 1 1589 143 143 ARG CA C 59.385 0.065 1 1590 143 143 ARG CB C 29.722 0.062 1 1591 143 143 ARG CG C 27.457 0.102 1 1592 143 143 ARG CD C 43.277 0.048 1 1593 143 143 ARG N N 117.374 0.038 1 1594 143 143 ARG NE N 84.709 0.023 1 1595 144 144 MET H H 7.921 0.003 1 1596 144 144 MET HA H 4.118 0.004 1 1597 144 144 MET HB2 H 2.203 0.005 2 1598 144 144 MET HB3 H 2.097 0.002 2 1599 144 144 MET HG2 H 2.410 0.007 2 1600 144 144 MET HG3 H 2.523 0.005 2 1601 144 144 MET HE H 1.398 0.000 1 1602 144 144 MET C C 177.682 0.002 1 1603 144 144 MET CA C 58.196 0.076 1 1604 144 144 MET CB C 32.682 0.037 1 1605 144 144 MET CG C 31.820 0.095 1 1606 144 144 MET CE C 20.997 0.000 1 1607 144 144 MET N N 119.057 0.065 1 1608 145 145 MET H H 7.656 0.003 1 1609 145 145 MET HA H 4.497 0.003 1 1610 145 145 MET HB2 H 2.002 0.000 1 1611 145 145 MET HG2 H 1.766 0.001 2 1612 145 145 MET HG3 H 2.002 0.005 2 1613 145 145 MET HE H 1.950 0.000 1 1614 145 145 MET C C 178.044 0.008 1 1615 145 145 MET CA C 54.766 0.065 1 1616 145 145 MET CB C 30.459 0.057 1 1617 145 145 MET CG C 31.428 0.055 1 1618 145 145 MET CE C 15.294 0.000 1 1619 145 145 MET N N 117.493 0.062 1 1620 146 146 VAL H H 8.004 0.004 1 1621 146 146 VAL HA H 4.357 0.002 1 1622 146 146 VAL HB H 2.254 0.001 1 1623 146 146 VAL HG1 H 0.906 0.006 2 1624 146 146 VAL HG2 H 0.911 0.006 2 1625 146 146 VAL C C 176.606 0.005 1 1626 146 146 VAL CA C 62.035 0.058 1 1627 146 146 VAL CB C 32.545 0.071 1 1628 146 146 VAL CG1 C 20.718 0.088 2 1629 146 146 VAL CG2 C 19.551 0.076 2 1630 146 146 VAL N N 115.365 0.023 1 1631 147 147 SER H H 7.779 0.002 1 1632 147 147 SER HA H 4.381 0.002 1 1633 147 147 SER HB2 H 3.925 0.026 2 1634 147 147 SER HB3 H 3.932 0.026 2 1635 147 147 SER C C 173.658 0.031 1 1636 147 147 SER CA C 58.999 0.031 1 1637 147 147 SER CB C 63.813 0.037 1 1638 147 147 SER N N 119.128 0.028 1 1639 148 148 LYS H H 8.124 0.002 1 1640 148 148 LYS HA H 4.150 0.002 1 1641 148 148 LYS HB2 H 1.822 0.002 2 1642 148 148 LYS HB3 H 1.715 0.002 2 1643 148 148 LYS HG2 H 1.420 0.001 1 1644 148 148 LYS HG3 H 1.420 0.001 1 1645 148 148 LYS HD2 H 1.676 0.015 2 1646 148 148 LYS HD3 H 1.681 0.004 2 1647 148 148 LYS HE2 H 2.989 0.002 1 1648 148 148 LYS HE3 H 2.989 0.002 1 1649 148 148 LYS C C 181.516 0.000 1 1650 148 148 LYS CA C 57.989 0.086 1 1651 148 148 LYS CB C 33.561 0.052 1 1652 148 148 LYS CG C 24.825 0.057 1 1653 148 148 LYS CD C 28.911 0.080 1 1654 148 148 LYS CE C 41.903 0.003 1 1655 148 148 LYS N N 128.701 0.007 1 stop_ save_ save_assigned_chemical_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D C(CO)NH' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '2D 1H-13C HMQC' '3D 1H-13C NOESY' '3D HCACO' '3D HCCH-TOCSY' '2D 1H-13C CT-HSQC aromatic' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' '2D 1H-1H gCOSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_3 $sample_1 $sample_2 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'beta calcineurin' _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 -4 1 GLY HA2 H 3.741 0.007 2 2 -4 1 GLY HA3 H 3.996 0.010 2 3 -4 1 GLY C C 168.786 0.073 1 4 -4 1 GLY CA C 42.970 0.165 1 5 -3 2 PRO HA H 4.494 0.001 1 6 -3 2 PRO HB2 H 2.003 0.003 2 7 -3 2 PRO HB3 H 2.321 0.001 2 8 -3 2 PRO HG2 H 2.050 0.001 1 9 -3 2 PRO HG3 H 2.050 0.001 1 10 -3 2 PRO HD2 H 3.604 0.002 1 11 -3 2 PRO HD3 H 3.604 0.002 1 12 -3 2 PRO C C 177.389 0.024 1 13 -3 2 PRO CA C 63.458 0.029 1 14 -3 2 PRO CB C 32.193 0.038 1 15 -3 2 PRO CG C 27.077 0.028 1 16 -3 2 PRO CD C 49.600 0.062 1 17 -2 3 GLY H H 8.645 0.001 1 18 -2 3 GLY HA2 H 4.002 0.002 1 19 -2 3 GLY HA3 H 4.002 0.002 1 20 -2 3 GLY C C 174.042 0.006 1 21 -2 3 GLY CA C 45.193 0.090 1 22 -2 3 GLY N N 109.855 0.008 1 23 -1 4 SER H H 8.191 0.001 1 24 -1 4 SER HA H 4.553 0.001 1 25 -1 4 SER HB2 H 3.893 0.002 2 26 -1 4 SER HB3 H 4.028 0.007 2 27 -1 4 SER C C 174.996 0.031 1 28 -1 4 SER CA C 58.148 0.047 1 29 -1 4 SER CB C 63.977 0.067 1 30 -1 4 SER N N 115.303 0.009 1 31 397 5 SER H H 8.505 0.002 1 32 397 5 SER HA H 4.469 0.001 1 33 397 5 SER HB2 H 3.944 0.009 2 34 397 5 SER HB3 H 4.081 0.009 2 35 397 5 SER C C 175.003 0.029 1 36 397 5 SER CA C 58.965 0.037 1 37 397 5 SER CB C 63.866 0.079 1 38 397 5 SER N N 119.230 0.018 1 39 398 6 ALA H H 8.559 0.002 1 40 398 6 ALA HA H 4.027 0.005 1 41 398 6 ALA HB H 1.366 0.001 1 42 398 6 ALA C C 179.548 0.032 1 43 398 6 ALA CA C 54.622 0.077 1 44 398 6 ALA CB C 18.253 0.103 1 45 398 6 ALA N N 124.819 0.011 1 46 399 7 ALA H H 8.138 0.002 1 47 399 7 ALA HA H 4.118 0.003 1 48 399 7 ALA HB H 1.439 0.004 1 49 399 7 ALA C C 179.856 0.033 1 50 399 7 ALA CA C 54.523 0.109 1 51 399 7 ALA CB C 18.355 0.057 1 52 399 7 ALA N N 120.610 0.016 1 53 400 8 ALA H H 7.912 0.002 1 54 400 8 ALA HA H 4.268 0.001 1 55 400 8 ALA HB H 1.511 0.001 1 56 400 8 ALA C C 179.447 0.007 1 57 400 8 ALA CA C 53.930 0.070 1 58 400 8 ALA CB C 18.586 0.088 1 59 400 8 ALA N N 120.792 0.026 1 60 401 9 ARG H H 7.940 0.009 1 61 401 9 ARG HA H 4.376 0.007 1 62 401 9 ARG HB2 H 1.700 0.005 1 63 401 9 ARG HG2 H 1.698 0.002 1 64 401 9 ARG HD2 H 2.990 0.003 1 65 401 9 ARG HE H 9.040 0.000 1 66 401 9 ARG C C 176.475 0.015 1 67 401 9 ARG CA C 55.992 0.051 1 68 401 9 ARG CB C 29.706 0.062 1 69 401 9 ARG CG C 26.903 0.003 1 70 401 9 ARG N N 116.803 0.056 1 71 401 9 ARG NE N 83.701 0.000 1 72 402 10 LYS H H 7.432 0.006 1 73 402 10 LYS HA H 3.839 0.005 1 74 402 10 LYS HB2 H 2.026 0.006 2 75 402 10 LYS HB3 H 1.854 0.005 2 76 402 10 LYS HG2 H 1.336 0.005 2 77 402 10 LYS HG3 H 1.495 0.004 2 78 402 10 LYS HD2 H 1.717 0.003 1 79 402 10 LYS HD3 H 1.717 0.003 1 80 402 10 LYS HE2 H 2.934 0.008 1 81 402 10 LYS HE3 H 2.934 0.008 1 82 402 10 LYS C C 178.116 0.059 1 83 402 10 LYS CA C 60.893 0.048 1 84 402 10 LYS CB C 32.706 0.083 1 85 402 10 LYS CG C 24.609 0.042 1 86 402 10 LYS CD C 29.357 0.052 1 87 402 10 LYS CE C 41.506 0.042 1 88 402 10 LYS N N 120.151 0.052 1 89 403 11 GLU H H 8.353 0.007 1 90 403 11 GLU HA H 4.312 0.011 1 91 403 11 GLU HB2 H 1.955 0.006 1 92 403 11 GLU HG2 H 2.361 0.005 1 93 403 11 GLU HG3 H 2.361 0.005 1 94 403 11 GLU C C 179.303 0.001 1 95 403 11 GLU CA C 58.165 0.064 1 96 403 11 GLU CB C 28.724 0.021 1 97 403 11 GLU CG C 35.308 0.026 1 98 403 11 GLU N N 116.964 0.016 1 99 404 12 ILE H H 7.599 0.003 1 100 404 12 ILE HA H 3.538 0.005 1 101 404 12 ILE HB H 1.959 0.009 1 102 404 12 ILE HG12 H 1.153 0.009 2 103 404 12 ILE HG13 H 1.795 0.008 2 104 404 12 ILE HG2 H 0.946 0.005 1 105 404 12 ILE HD1 H 0.992 0.006 1 106 404 12 ILE C C 178.312 0.021 1 107 404 12 ILE CA C 66.232 0.074 1 108 404 12 ILE CB C 38.678 0.044 1 109 404 12 ILE CG1 C 30.130 0.065 1 110 404 12 ILE CG2 C 17.742 0.058 1 111 404 12 ILE CD1 C 14.312 0.043 1 112 404 12 ILE N N 121.235 0.026 1 113 405 13 ILE H H 8.433 0.007 1 114 405 13 ILE HA H 3.398 0.010 1 115 405 13 ILE HB H 1.927 0.008 1 116 405 13 ILE HG2 H 0.844 0.005 1 117 405 13 ILE HD1 H 0.831 0.005 1 118 405 13 ILE C C 177.910 0.008 1 119 405 13 ILE CA C 66.864 0.048 1 120 405 13 ILE CB C 37.788 0.023 1 121 405 13 ILE CG2 C 17.474 0.059 1 122 405 13 ILE CD1 C 13.655 0.063 1 123 405 13 ILE N N 120.044 0.020 1 124 406 14 ARG H H 8.377 0.002 1 125 406 14 ARG HA H 3.826 0.008 1 126 406 14 ARG HB2 H 2.033 0.004 1 127 406 14 ARG HG2 H 1.572 0.008 1 128 406 14 ARG HD2 H 3.240 0.007 1 129 406 14 ARG HE H 7.245 0.007 1 130 406 14 ARG C C 178.368 0.005 1 131 406 14 ARG CA C 61.256 0.106 1 132 406 14 ARG CB C 30.471 0.040 1 133 406 14 ARG CG C 28.078 0.089 1 134 406 14 ARG CD C 44.603 0.056 1 135 406 14 ARG N N 118.396 0.041 1 136 406 14 ARG NE N 82.975 0.035 1 137 407 15 ASN H H 8.362 0.015 1 138 407 15 ASN HA H 4.569 0.005 1 139 407 15 ASN HB2 H 2.443 0.017 2 140 407 15 ASN HB3 H 3.003 0.016 2 141 407 15 ASN HD21 H 6.745 0.007 1 142 407 15 ASN HD22 H 5.826 0.000 1 143 407 15 ASN C C 178.085 0.008 1 144 407 15 ASN CA C 56.303 0.065 1 145 407 15 ASN CB C 38.337 0.075 1 146 407 15 ASN CG C 174.142 0.000 1 147 407 15 ASN N N 117.188 0.043 1 148 407 15 ASN ND2 N 109.576 0.043 1 149 408 16 LYS H H 8.565 0.010 1 150 408 16 LYS HA H 4.078 0.009 1 151 408 16 LYS HB2 H 2.366 0.006 1 152 408 16 LYS C C 177.864 0.027 1 153 408 16 LYS CA C 61.642 0.072 1 154 408 16 LYS CB C 34.015 0.070 1 155 408 16 LYS N N 121.416 0.037 1 156 409 17 ILE H H 8.420 0.006 1 157 409 17 ILE HA H 3.717 0.006 1 158 409 17 ILE HB H 2.094 0.013 1 159 409 17 ILE HG2 H 1.253 0.007 1 160 409 17 ILE HD1 H 0.864 0.010 1 161 409 17 ILE C C 178.220 0.079 1 162 409 17 ILE CA C 66.648 0.024 1 163 409 17 ILE CB C 37.744 0.042 1 164 409 17 ILE CG2 C 18.113 0.028 1 165 409 17 ILE CD1 C 14.061 0.086 1 166 409 17 ILE N N 118.738 0.030 1 167 410 18 ARG H H 8.792 0.005 1 168 410 18 ARG HA H 4.024 0.010 1 169 410 18 ARG HB2 H 1.905 0.004 2 170 410 18 ARG HB3 H 2.075 0.003 2 171 410 18 ARG HG2 H 1.899 0.011 2 172 410 18 ARG HG3 H 2.074 0.006 2 173 410 18 ARG HD2 H 3.289 0.006 1 174 410 18 ARG HD3 H 3.289 0.006 1 175 410 18 ARG HE H 7.755 0.001 1 176 410 18 ARG C C 178.848 0.033 1 177 410 18 ARG CA C 59.717 0.058 1 178 410 18 ARG CB C 30.046 0.066 1 179 410 18 ARG CG C 28.382 0.068 1 180 410 18 ARG CD C 43.073 0.074 1 181 410 18 ARG N N 119.132 0.079 1 182 410 18 ARG NE N 84.945 0.036 1 183 411 19 ALA H H 8.459 0.005 1 184 411 19 ALA HA H 4.140 0.001 1 185 411 19 ALA HB H 1.965 0.004 1 186 411 19 ALA C C 179.575 0.035 1 187 411 19 ALA CA C 55.838 0.069 1 188 411 19 ALA CB C 18.499 0.121 1 189 411 19 ALA N N 121.612 0.014 1 190 412 20 ILE H H 8.309 0.013 1 191 412 20 ILE HA H 4.051 0.005 1 192 412 20 ILE HB H 2.344 0.008 1 193 412 20 ILE HG12 H 1.708 0.008 2 194 412 20 ILE HG13 H 1.812 0.008 2 195 412 20 ILE HG2 H 1.006 0.001 1 196 412 20 ILE HD1 H 0.848 0.004 1 197 412 20 ILE C C 178.353 0.023 1 198 412 20 ILE CA C 63.523 0.057 1 199 412 20 ILE CB C 36.633 0.037 1 200 412 20 ILE CG1 C 27.725 0.076 1 201 412 20 ILE CG2 C 18.864 0.079 1 202 412 20 ILE CD1 C 12.245 0.097 1 203 412 20 ILE N N 115.893 0.045 1 204 413 21 GLY H H 8.881 0.016 1 205 413 21 GLY HA2 H 3.766 0.005 2 206 413 21 GLY HA3 H 4.039 0.012 2 207 413 21 GLY C C 175.156 0.000 1 208 413 21 GLY CA C 48.306 0.074 1 209 413 21 GLY N N 108.950 0.045 1 210 414 22 LYS H H 8.435 0.005 1 211 414 22 LYS HA H 4.010 0.005 1 212 414 22 LYS HB2 H 1.753 0.006 2 213 414 22 LYS HB3 H 2.020 0.007 2 214 414 22 LYS HG2 H 1.591 0.009 1 215 414 22 LYS HD2 H 1.872 0.004 1 216 414 22 LYS HE2 H 3.221 0.008 2 217 414 22 LYS HE3 H 3.220 0.007 2 218 414 22 LYS C C 179.486 0.006 1 219 414 22 LYS CA C 60.276 0.087 1 220 414 22 LYS CB C 32.327 0.038 1 221 414 22 LYS CG C 25.514 0.012 1 222 414 22 LYS CD C 29.413 0.013 1 223 414 22 LYS CE C 44.939 0.022 1 224 414 22 LYS N N 120.332 0.031 1 225 415 23 MET H H 8.158 0.003 1 226 415 23 MET HA H 4.262 0.005 1 227 415 23 MET HB2 H 1.982 0.010 2 228 415 23 MET HB3 H 2.271 0.010 2 229 415 23 MET HG2 H 2.570 0.014 2 230 415 23 MET HG3 H 2.751 0.008 2 231 415 23 MET HE H 1.618 0.000 1 232 415 23 MET C C 177.792 0.003 1 233 415 23 MET CA C 57.561 0.052 1 234 415 23 MET CB C 32.002 0.069 1 235 415 23 MET CG C 32.994 0.068 1 236 415 23 MET CE C 16.724 0.000 1 237 415 23 MET N N 116.825 0.048 1 238 416 24 ALA H H 9.133 0.003 1 239 416 24 ALA HA H 4.181 0.007 1 240 416 24 ALA HB H 1.570 0.001 1 241 416 24 ALA C C 180.119 0.002 1 242 416 24 ALA CA C 55.344 0.082 1 243 416 24 ALA CB C 18.338 0.068 1 244 416 24 ALA N N 121.207 0.017 1 245 417 25 ARG H H 8.330 0.003 1 246 417 25 ARG HA H 4.166 0.006 1 247 417 25 ARG HB2 H 1.895 0.009 2 248 417 25 ARG HB3 H 2.252 0.012 2 249 417 25 ARG HG2 H 1.737 0.010 1 250 417 25 ARG HD2 H 3.259 0.013 1 251 417 25 ARG HD3 H 3.259 0.013 1 252 417 25 ARG HE H 7.762 0.001 1 253 417 25 ARG C C 177.645 0.037 1 254 417 25 ARG CA C 59.140 0.030 1 255 417 25 ARG CB C 29.738 0.063 1 256 417 25 ARG CG C 27.363 0.044 1 257 417 25 ARG CD C 43.444 0.075 1 258 417 25 ARG N N 119.205 0.046 1 259 417 25 ARG NE N 84.922 0.006 1 260 418 26 VAL H H 7.857 0.005 1 261 418 26 VAL HA H 3.630 0.005 1 262 418 26 VAL HB H 2.287 0.004 1 263 418 26 VAL HG1 H 0.976 0.003 2 264 418 26 VAL HG2 H 1.092 0.001 2 265 418 26 VAL C C 178.034 0.039 1 266 418 26 VAL CA C 66.740 0.037 1 267 418 26 VAL CB C 31.344 0.029 1 268 418 26 VAL CG1 C 21.935 0.027 2 269 418 26 VAL CG2 C 22.429 0.050 2 270 418 26 VAL N N 119.708 0.052 1 271 419 27 PHE H H 8.047 0.003 1 272 419 27 PHE HA H 4.396 0.004 1 273 419 27 PHE HB2 H 3.230 0.008 2 274 419 27 PHE HB3 H 3.452 0.012 2 275 419 27 PHE HD1 H 7.315 0.005 1 276 419 27 PHE HD2 H 7.315 0.005 1 277 419 27 PHE HE1 H 7.346 0.006 1 278 419 27 PHE HE2 H 7.346 0.006 1 279 419 27 PHE HZ H 7.090 0.001 1 280 419 27 PHE C C 176.602 0.035 1 281 419 27 PHE CA C 60.110 0.072 1 282 419 27 PHE CB C 38.837 0.063 1 283 419 27 PHE CD1 C 131.827 0.079 1 284 419 27 PHE CD2 C 131.827 0.079 1 285 419 27 PHE CE1 C 130.851 0.001 1 286 419 27 PHE CE2 C 130.851 0.001 1 287 419 27 PHE CZ C 128.772 0.086 1 288 419 27 PHE N N 117.898 0.039 1 289 420 28 SER H H 8.328 0.004 1 290 420 28 SER HA H 3.897 0.007 1 291 420 28 SER HB2 H 3.969 0.005 2 292 420 28 SER HB3 H 3.987 0.005 2 293 420 28 SER C C 177.259 0.044 1 294 420 28 SER CA C 61.525 0.044 1 295 420 28 SER CB C 62.932 0.053 1 296 420 28 SER N N 114.451 0.046 1 297 421 29 VAL H H 8.078 0.002 1 298 421 29 VAL HA H 3.773 0.005 1 299 421 29 VAL HB H 2.204 0.009 1 300 421 29 VAL HG1 H 0.915 0.002 2 301 421 29 VAL HG2 H 1.014 0.001 2 302 421 29 VAL C C 178.668 0.006 1 303 421 29 VAL CA C 65.655 0.066 1 304 421 29 VAL CB C 31.641 0.103 1 305 421 29 VAL CG1 C 21.125 0.051 2 306 421 29 VAL CG2 C 22.294 0.028 2 307 421 29 VAL N N 121.268 0.020 1 308 422 30 LEU H H 7.855 0.002 1 309 422 30 LEU HA H 4.145 0.005 1 310 422 30 LEU HB2 H 1.635 0.009 2 311 422 30 LEU HB3 H 2.002 0.007 2 312 422 30 LEU HD1 H 0.911 0.006 2 313 422 30 LEU HD2 H 0.929 0.006 2 314 422 30 LEU C C 179.332 0.046 1 315 422 30 LEU CA C 57.181 0.019 1 316 422 30 LEU CB C 41.671 0.064 1 317 422 30 LEU CD1 C 23.166 0.072 2 318 422 30 LEU CD2 C 26.875 0.007 2 319 422 30 LEU N N 120.299 0.015 1 320 423 31 ARG H H 7.658 0.003 1 321 423 31 ARG HA H 4.211 0.004 1 322 423 31 ARG HB2 H 1.631 0.009 2 323 423 31 ARG HB3 H 1.706 0.008 2 324 423 31 ARG HG2 H 1.357 0.007 2 325 423 31 ARG HG3 H 1.370 0.011 2 326 423 31 ARG HD2 H 2.954 0.004 2 327 423 31 ARG HD3 H 2.865 0.009 2 328 423 31 ARG HE H 8.100 0.004 1 329 423 31 ARG C C 176.927 0.024 1 330 423 31 ARG CA C 56.776 0.055 1 331 423 31 ARG CB C 30.299 0.043 1 332 423 31 ARG CG C 27.098 0.039 1 333 423 31 ARG CD C 42.946 0.070 1 334 423 31 ARG N N 117.798 0.023 1 335 423 31 ARG NE N 86.155 0.028 1 336 424 32 GLU H H 7.854 0.003 1 337 424 32 GLU HA H 4.197 0.002 1 338 424 32 GLU HB2 H 2.092 0.003 2 339 424 32 GLU HB3 H 2.092 0.004 2 340 424 32 GLU HG2 H 2.314 0.003 2 341 424 32 GLU HG3 H 2.413 0.003 2 342 424 32 GLU C C 176.829 0.009 1 343 424 32 GLU CA C 57.302 0.075 1 344 424 32 GLU CB C 30.045 0.063 1 345 424 32 GLU CG C 36.132 0.009 1 346 424 32 GLU N N 120.720 0.016 1 347 425 33 GLU H H 8.157 0.002 1 348 425 33 GLU HA H 4.363 0.005 1 349 425 33 GLU HB2 H 1.972 0.005 2 350 425 33 GLU HB3 H 2.138 0.003 2 351 425 33 GLU HG2 H 2.369 0.002 2 352 425 33 GLU HG3 H 2.293 0.003 2 353 425 33 GLU C C 175.771 0.001 1 354 425 33 GLU CA C 56.561 0.055 1 355 425 33 GLU CB C 30.305 0.053 1 356 425 33 GLU CG C 36.163 0.034 1 357 425 33 GLU N N 121.022 0.004 1 358 426 34 SER H H 7.864 0.001 1 359 426 34 SER HA H 4.272 0.001 1 360 426 34 SER HB2 H 3.869 0.001 2 361 426 34 SER HB3 H 3.870 0.000 2 362 426 34 SER C C 178.764 0.000 1 363 426 34 SER CA C 60.060 0.044 1 364 426 34 SER CB C 64.851 0.033 1 365 426 34 SER N N 122.389 0.004 1 stop_ save_