data_18169 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Ca-bound S100A4 in complex with non-muscle myosin IIA ; _BMRB_accession_number 18169 _BMRB_flat_file_name bmr18169.str _Entry_type original _Submission_date 2011-12-30 _Accession_date 2011-12-30 _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 Barsukov Igor L. . 2 Elliott Paul R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1438 "13C chemical shifts" 914 "15N chemical shifts" 204 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-04-23 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Asymmetric Mode of Ca(2+)-S100A4 Interaction with Nonmuscle Myosin IIA Generates Nanomolar Affinity Required for Filament Remodeling' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22483112 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Elliott Paul R. . 2 Irvine Andrew F. . 3 Jung Hyun Suk . 4 Tozawa Kaeko . . 5 Pastok Martyna W. . 6 Picone Remigio . . 7 Badyal Sandip K. . 8 Basran Jaswir . . 9 Rudland Philip S. . 10 Barraclough Roger . . 11 Lian Lu-Yun . . 12 Bagshaw Clive R. . 13 Kriajevska Marina . . 14 Barsukov Igor L. . stop_ _Journal_abbreviation Structure _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 654 _Page_last 666 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ca-bound S100A4 in complex with non-muscle myosin IIA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2_1 $entity_2 entity_2_2 $entity_2 'Calcium ion' $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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 4509.169 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 39 _Mol_residue_sequence ; QRELEDATETADAMNREVSS LKNKLRRGDLPFVVPRRMA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1897 GLN 2 1898 ARG 3 1899 GLU 4 1900 LEU 5 1901 GLU 6 1902 ASP 7 1903 ALA 8 1904 THR 9 1905 GLU 10 1906 THR 11 1907 ALA 12 1908 ASP 13 1909 ALA 14 1910 MET 15 1911 ASN 16 1912 ARG 17 1913 GLU 18 1914 VAL 19 1915 SER 20 1916 SER 21 1917 LEU 22 1918 LYS 23 1919 ASN 24 1920 LYS 25 1921 LEU 26 1922 ARG 27 1923 ARG 28 1924 GLY 29 1925 ASP 30 1926 LEU 31 1927 PRO 32 1928 PHE 33 1929 VAL 34 1930 VAL 35 1931 PRO 36 1932 ARG 37 1933 ARG 38 1934 MET 39 1935 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 PDB 2LNK "Solution Structure Of Ca-Bound S100a4 In Complex With Non-Muscle Myosin Iia" 100.00 39 100.00 100.00 4.08e-18 PDB 3ZWH "Ca2+-bound S100a4 C3s, C81s, C86s And F45w Mutant Complexed With Myosin Iia" 100.00 45 100.00 100.00 3.80e-18 PDB 4CFQ "Ca-bound Truncated (delta13c) And C3s, C81s And C86s Mutated S100a4 Complexed With Non-muscle Myosin Iia" 100.00 45 100.00 100.00 3.80e-18 PDB 4CFR "Ca-bound S100a4 C3s, C81s, C86s And F45w Mutant Complexed With Non-muscle Myosin Iia" 100.00 45 100.00 100.00 3.80e-18 DBJ BAC85130 "FLJ00279 protein [Homo sapiens]" 100.00 563 100.00 100.00 1.22e-16 DBJ BAD52439 "non-muscle myosin heavy polypeptide 9 [Homo sapiens]" 100.00 1960 100.00 100.00 2.28e-16 DBJ BAG06729 "MYH9 variant protein [Homo sapiens]" 100.00 1960 100.00 100.00 2.28e-16 DBJ BAG10214 "myosin-9 [synthetic construct]" 100.00 1960 100.00 100.00 2.28e-16 EMBL CAG30412 "MYH9 [Homo sapiens]" 100.00 1960 100.00 100.00 2.28e-16 EMBL CAJ31056 "myosin, heavy polypeptide 9, non-muscle [Canis lupus familiaris]" 100.00 1960 97.44 100.00 1.08e-15 EMBL CAK54557 "MYH9 [synthetic construct]" 100.00 1960 100.00 100.00 2.28e-16 EMBL CAK54856 "MYH9 [synthetic construct]" 100.00 1960 100.00 100.00 2.28e-16 GB AAA36349 "nonmuscle myosin heavy chain (NMHC), partial [Homo sapiens]" 100.00 1247 100.00 100.00 5.41e-17 GB AAC19403 "non-muscle myosin heavy chain [Bos taurus]" 100.00 625 100.00 100.00 2.71e-17 GB AAI50170 "Myosin, heavy chain 9, non-muscle [synthetic construct]" 100.00 1960 100.00 100.00 2.28e-16 GB AAI50171 "Myosin, heavy chain 9, non-muscle, partial [synthetic construct]" 100.00 1960 100.00 100.00 2.28e-16 GB ADK09905 "non-muscle myosin IIA [Chlorocebus aethiops]" 100.00 317 97.44 100.00 2.97e-17 REF NP_001104237 "myosin-9 [Canis lupus familiaris]" 100.00 1960 97.44 100.00 1.08e-15 REF NP_001179691 "myosin-9 [Bos taurus]" 100.00 1965 100.00 100.00 2.37e-16 REF NP_002464 "myosin-9 [Homo sapiens]" 100.00 1960 100.00 100.00 2.28e-16 REF XP_001083662 "PREDICTED: myosin-9-like [Macaca mulatta]" 100.00 1879 97.44 100.00 9.46e-16 REF XP_001376000 "PREDICTED: myosin-9 [Monodelphis domestica]" 100.00 1960 97.44 100.00 1.09e-15 SP P35579 "RecName: Full=Myosin-9; AltName: Full=Cellular myosin heavy chain, type A; AltName: Full=Myosin heavy chain 9; AltName: Full=My" 100.00 1960 100.00 100.00 2.28e-16 SP Q258K2 "RecName: Full=Myosin-9; AltName: Full=Myosin heavy chain 9; AltName: Full=Myosin heavy chain, non-muscle IIa; AltName: Full=Non" 100.00 1960 97.44 100.00 1.08e-15 TPG DAA29476 "TPA: myosin, heavy chain 9, non-muscle [Bos taurus]" 100.00 1965 100.00 100.00 2.37e-16 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 11745.619 _Mol_thiol_state 'all free' _Details . _Residue_count 101 _Mol_residue_sequence ; MACPLEKALDVMVSTFHKYS GKEGDKFKLNKSELKELLTR ELPSFLGKRTDEAAFQKLMS NLDSNRDNEVDFQEYCVFLS CIAMMCNEFFEGFPDKQPRK K ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 CYS 4 PRO 5 LEU 6 GLU 7 LYS 8 ALA 9 LEU 10 ASP 11 VAL 12 MET 13 VAL 14 SER 15 THR 16 PHE 17 HIS 18 LYS 19 TYR 20 SER 21 GLY 22 LYS 23 GLU 24 GLY 25 ASP 26 LYS 27 PHE 28 LYS 29 LEU 30 ASN 31 LYS 32 SER 33 GLU 34 LEU 35 LYS 36 GLU 37 LEU 38 LEU 39 THR 40 ARG 41 GLU 42 LEU 43 PRO 44 SER 45 PHE 46 LEU 47 GLY 48 LYS 49 ARG 50 THR 51 ASP 52 GLU 53 ALA 54 ALA 55 PHE 56 GLN 57 LYS 58 LEU 59 MET 60 SER 61 ASN 62 LEU 63 ASP 64 SER 65 ASN 66 ARG 67 ASP 68 ASN 69 GLU 70 VAL 71 ASP 72 PHE 73 GLN 74 GLU 75 TYR 76 CYS 77 VAL 78 PHE 79 LEU 80 SER 81 CYS 82 ILE 83 ALA 84 MET 85 MET 86 CYS 87 ASN 88 GLU 89 PHE 90 PHE 91 GLU 92 GLY 93 PHE 94 PRO 95 ASP 96 LYS 97 GLN 98 PRO 99 ARG 100 LYS 101 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 4892 S100A4 100.00 101 100.00 100.00 1.35e-66 PDB 1M31 "Three-Dimensional Solution Structure Of Apo-Mts1" 100.00 101 100.00 100.00 1.35e-66 PDB 2LNK "Solution Structure Of Ca-Bound S100a4 In Complex With Non-Muscle Myosin Iia" 100.00 113 100.00 100.00 5.24e-67 PDB 2Q91 "Structure Of The Ca2+-Bound Activated Form Of The S100a4 Metastasis Factor" 100.00 101 100.00 100.00 1.35e-66 PDB 3C1V "The 1.5 A Crystal Structure Of Ca2+-Bound S100a4" 100.00 113 100.00 100.00 5.24e-67 PDB 3CGA "Crystal Structure Of Metastasis-Associated Protein S100a4 In The Active, Calcium-Bound Form" 100.00 101 100.00 100.00 1.35e-66 PDB 3KO0 "Structure Of The Tfp-Ca2+-Bound Activated Form Of The S100a4 Metastasis Factor" 100.00 101 100.00 100.00 1.35e-66 PDB 3M0W "Structure Of S100a4 With Pcp" 99.01 100 100.00 100.00 9.36e-66 PDB 4ETO "Structure Of S100a4 In Complex With Non-Muscle Myosin-Iia Peptide" 92.08 93 100.00 100.00 3.98e-60 PDB 4HSZ "Structure Of Truncated (delta8c) S100a4" 92.08 93 100.00 100.00 3.98e-60 DBJ BAF84772 "unnamed protein product [Homo sapiens]" 100.00 101 100.00 100.00 1.35e-66 DBJ BAG74210 "S100 calcium binding protein A4 [synthetic construct]" 100.00 101 100.00 100.00 1.35e-66 EMBL CAA79474 "CAPL [Homo sapiens]" 100.00 101 100.00 100.00 1.35e-66 EMBL CAA83880 "mts1 [Homo sapiens]" 100.00 101 100.00 100.00 1.35e-66 EMBL CAG29341 "S100A4 [Homo sapiens]" 100.00 101 100.00 100.00 1.35e-66 GB AAA51920 "CAPL [Homo sapiens]" 100.00 101 100.00 100.00 1.35e-66 GB AAH00838 "S100 calcium binding protein A4 [Homo sapiens]" 100.00 101 100.00 100.00 1.35e-66 GB AAH16300 "S100 calcium binding protein A4 [Homo sapiens]" 100.00 101 100.00 100.00 1.35e-66 GB AAV74399 "leukemia multidrug resistance associated protein [Homo sapiens]" 80.20 91 97.53 97.53 2.39e-48 GB AAX29777 "S100 calcium binding protein A4 [synthetic construct]" 100.00 102 100.00 100.00 1.32e-66 REF NP_001239534 "uncharacterized protein LOC100156358 [Sus scrofa]" 100.00 101 99.01 99.01 2.78e-65 REF NP_002952 "protein S100-A4 [Homo sapiens]" 100.00 101 100.00 100.00 1.35e-66 REF NP_062427 "protein S100-A4 [Homo sapiens]" 100.00 101 100.00 100.00 1.35e-66 REF XP_001110635 "PREDICTED: protein S100-A4 isoform 1 [Macaca mulatta]" 100.00 101 100.00 100.00 1.35e-66 REF XP_001110673 "PREDICTED: protein S100-A4 isoform 2 [Macaca mulatta]" 100.00 101 100.00 100.00 1.35e-66 SP P26447 "RecName: Full=Protein S100-A4; AltName: Full=Calvasculin; AltName: Full=Metastasin; AltName: Full=Placental calcium-binding pro" 100.00 101 100.00 100.00 1.35e-66 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jan 12 13:20:01 2012 ; 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 $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens $entity_2 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 $entity_1 'chemical synthesis' . . . . . $entity_2 'recombinant technology' . . . BL21(de3) . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' $entity_2 1 mM '[U-100% 13C; U-100% 15N]' $CA 5 mM 'natural abundance' MES 20 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' TCEP 4 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPN_Analysi _Saveframe_category software _Name CCPN_Analysi _Version 2.1 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_aliphatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-1H_filtered_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H filtered NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-1H_filtered_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H filtered TOCSY' _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 temperature 313 . K pH 6.1 . pH pressure 1 . atm 'ionic strength' 0.02 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_S100A4_chain_A _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' '3D HNCO' 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 entity_2_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ALA H H 8.122 0.003 1 2 2 2 ALA HA H 4.473 0.002 1 3 2 2 ALA HB H 1.483 0.004 1 4 2 2 ALA C C 177.923 0.004 1 5 2 2 ALA CA C 52.796 0.007 1 6 2 2 ALA CB C 20.183 0.001 1 7 2 2 ALA N N 123.083 0.012 1 8 3 3 CYS H H 8.688 0.006 1 9 3 3 CYS HA H 4.926 0.003 1 10 3 3 CYS HB2 H 3.662 0.003 2 11 3 3 CYS HB3 H 2.954 0.005 2 12 3 3 CYS C C 174.200 0.004 1 13 3 3 CYS CA C 58.421 0.016 1 14 3 3 CYS CB C 27.342 0.037 1 15 3 3 CYS N N 120.212 0.021 1 16 4 4 PRO HA H 4.334 0.004 1 17 4 4 PRO HB2 H 2.550 0.004 2 18 4 4 PRO HB3 H 2.187 0.001 2 19 4 4 PRO HG2 H 2.375 0.005 2 20 4 4 PRO HG3 H 2.196 0.002 2 21 4 4 PRO HD2 H 4.078 0.005 2 22 4 4 PRO HD3 H 4.078 0.005 2 23 4 4 PRO C C 179.352 0.004 1 24 4 4 PRO CA C 66.729 0.056 1 25 4 4 PRO CB C 32.840 0.026 1 26 4 4 PRO CG C 27.931 0.012 1 27 4 4 PRO CD C 50.916 0.004 1 28 5 5 LEU H H 10.744 0.005 1 29 5 5 LEU HA H 4.289 0.002 1 30 5 5 LEU HB2 H 2.157 0.004 2 31 5 5 LEU HB3 H 1.622 0.006 2 32 5 5 LEU HG H 1.812 0.002 1 33 5 5 LEU HD1 H 1.043 0.001 2 34 5 5 LEU HD2 H 1.058 0.004 2 35 5 5 LEU C C 178.683 0.004 1 36 5 5 LEU CA C 57.321 0.023 1 37 5 5 LEU CB C 42.553 0.040 1 38 5 5 LEU CG C 27.251 0.003 1 39 5 5 LEU CD1 C 25.494 0.022 2 40 5 5 LEU CD2 C 23.164 0.019 2 41 5 5 LEU N N 122.105 0.017 1 42 6 6 GLU H H 7.100 0.005 1 43 6 6 GLU HA H 4.064 0.002 1 44 6 6 GLU HB2 H 2.207 0.004 2 45 6 6 GLU HB3 H 2.207 0.004 2 46 6 6 GLU C C 179.719 0.004 1 47 6 6 GLU CA C 60.268 0.061 1 48 6 6 GLU CB C 29.366 0.004 1 49 6 6 GLU N N 116.903 0.036 1 50 7 7 LYS H H 8.057 0.002 1 51 7 7 LYS HA H 4.279 0.001 1 52 7 7 LYS HB2 H 2.076 0.003 2 53 7 7 LYS HB3 H 1.977 0.004 2 54 7 7 LYS HG2 H 1.623 0.012 2 55 7 7 LYS HG3 H 1.600 0.011 2 56 7 7 LYS HD2 H 1.805 0.004 2 57 7 7 LYS HD3 H 1.805 0.004 2 58 7 7 LYS HE2 H 3.066 0.004 2 59 7 7 LYS HE3 H 3.062 0.003 2 60 7 7 LYS CA C 58.895 0.036 1 61 7 7 LYS CB C 31.797 0.055 1 62 7 7 LYS CG C 25.140 0.031 1 63 7 7 LYS CD C 29.176 0.004 1 64 7 7 LYS CE C 42.385 0.004 1 65 7 7 LYS N N 119.202 0.023 1 66 8 8 ALA H H 8.303 0.003 1 67 8 8 ALA HA H 4.167 0.002 1 68 8 8 ALA HB H 1.690 0.001 1 69 8 8 ALA C C 179.326 0.004 1 70 8 8 ALA CA C 55.534 0.011 1 71 8 8 ALA CB C 17.824 0.022 1 72 8 8 ALA N N 122.047 0.029 1 73 9 9 LEU H H 7.827 0.004 1 74 9 9 LEU HA H 4.259 0.003 1 75 9 9 LEU HB2 H 2.202 0.002 2 76 9 9 LEU HB3 H 1.428 0.004 2 77 9 9 LEU HG H 1.925 0.003 1 78 9 9 LEU HD1 H 0.819 0.001 2 79 9 9 LEU HD2 H 0.672 0.002 2 80 9 9 LEU C C 178.828 0.004 1 81 9 9 LEU CA C 58.534 0.031 1 82 9 9 LEU CB C 42.238 0.024 1 83 9 9 LEU CG C 27.239 0.004 1 84 9 9 LEU CD1 C 23.422 0.022 2 85 9 9 LEU CD2 C 26.754 0.004 2 86 9 9 LEU N N 118.304 0.007 1 87 10 10 ASP H H 7.755 0.002 1 88 10 10 ASP HA H 4.563 0.009 1 89 10 10 ASP HB2 H 3.029 0.001 2 90 10 10 ASP HB3 H 3.023 0.005 2 91 10 10 ASP C C 179.706 0.004 1 92 10 10 ASP CA C 58.097 0.008 1 93 10 10 ASP CB C 41.647 0.001 1 94 10 10 ASP N N 119.120 0.014 1 95 11 11 VAL H H 8.460 0.005 1 96 11 11 VAL HA H 3.942 0.002 1 97 11 11 VAL HB H 2.374 0.001 1 98 11 11 VAL HG1 H 1.258 0.001 2 99 11 11 VAL HG2 H 0.951 0.005 2 100 11 11 VAL C C 180.466 0.004 1 101 11 11 VAL CA C 66.399 0.004 1 102 11 11 VAL CB C 32.006 0.027 1 103 11 11 VAL CG1 C 23.254 0.017 2 104 11 11 VAL CG2 C 21.313 0.013 2 105 11 11 VAL N N 121.019 0.014 1 106 12 12 MET H H 8.798 0.003 1 107 12 12 MET HA H 4.067 0.005 1 108 12 12 MET HB2 H 2.574 0.005 2 109 12 12 MET HB3 H 2.203 0.005 2 110 12 12 MET HG2 H 2.841 0.003 2 111 12 12 MET HG3 H 2.385 0.006 2 112 12 12 MET HE H 1.892 0.001 1 113 12 12 MET C C 179.588 0.004 1 114 12 12 MET CA C 61.008 0.030 1 115 12 12 MET CB C 33.340 0.026 1 116 12 12 MET CG C 32.208 0.031 1 117 12 12 MET CE C 16.906 0.025 1 118 12 12 MET N N 124.076 0.009 1 119 13 13 VAL H H 8.438 0.008 1 120 13 13 VAL HA H 4.077 0.007 1 121 13 13 VAL HB H 2.390 0.003 1 122 13 13 VAL HG1 H 1.281 0.003 2 123 13 13 VAL HG2 H 0.854 0.002 2 124 13 13 VAL C C 177.976 0.004 1 125 13 13 VAL CA C 66.895 0.026 1 126 13 13 VAL CB C 32.830 0.050 1 127 13 13 VAL CG1 C 22.880 0.035 2 128 13 13 VAL CG2 C 21.690 0.049 2 129 13 13 VAL N N 119.899 0.021 1 130 14 14 SER H H 8.882 0.007 1 131 14 14 SER HA H 4.110 0.001 1 132 14 14 SER HB2 H 4.099 0.004 2 133 14 14 SER HB3 H 4.099 0.004 2 134 14 14 SER C C 178.697 0.004 1 135 14 14 SER CA C 62.304 0.031 1 136 14 14 SER CB C 62.903 0.004 1 137 14 14 SER N N 114.212 0.065 1 138 15 15 THR H H 8.626 0.005 1 139 15 15 THR HA H 4.435 0.003 1 140 15 15 THR HB H 4.015 0.002 1 141 15 15 THR HG2 H 1.533 0.003 1 142 15 15 THR C C 175.131 0.004 1 143 15 15 THR CA C 68.075 0.025 1 144 15 15 THR CB C 68.135 0.018 1 145 15 15 THR CG2 C 22.443 0.017 1 146 15 15 THR N N 117.955 0.022 1 147 16 16 PHE H H 7.060 0.003 1 148 16 16 PHE HA H 3.580 0.003 1 149 16 16 PHE HB2 H 3.046 0.003 2 150 16 16 PHE HB3 H 2.605 0.003 2 151 16 16 PHE HD1 H 5.626 0.007 3 152 16 16 PHE HD2 H 5.626 0.007 3 153 16 16 PHE HE1 H 6.283 0.002 3 154 16 16 PHE HE2 H 6.283 0.002 3 155 16 16 PHE C C 176.953 0.004 1 156 16 16 PHE CA C 62.667 0.029 1 157 16 16 PHE CB C 39.782 0.062 1 158 16 16 PHE CD1 C 131.823 0.004 3 159 16 16 PHE CD2 C 131.823 0.004 3 160 16 16 PHE CE1 C 135.772 0.016 3 161 16 16 PHE CE2 C 135.772 0.016 3 162 16 16 PHE N N 119.496 0.019 1 163 17 17 HIS H H 7.006 0.012 1 164 17 17 HIS HA H 4.809 0.006 1 165 17 17 HIS HB2 H 3.410 0.005 2 166 17 17 HIS HB3 H 2.959 0.009 2 167 17 17 HIS HD2 H 7.409 0.013 1 168 17 17 HIS CA C 57.507 0.034 1 169 17 17 HIS CB C 29.896 0.010 1 170 17 17 HIS CD2 C 120.791 0.004 1 171 17 17 HIS N N 113.940 0.061 1 172 18 18 LYS H H 7.776 0.002 1 173 18 18 LYS HA H 3.992 0.003 1 174 18 18 LYS HB2 H 1.912 0.001 2 175 18 18 LYS HB3 H 1.814 0.003 2 176 18 18 LYS HG2 H 1.441 0.001 2 177 18 18 LYS HG3 H 0.836 0.008 2 178 18 18 LYS HD2 H 1.746 0.004 2 179 18 18 LYS HD3 H 1.686 0.004 2 180 18 18 LYS HE2 H 2.957 0.004 2 181 18 18 LYS HE3 H 2.959 0.004 2 182 18 18 LYS C C 176.743 0.004 1 183 18 18 LYS CA C 58.895 0.022 1 184 18 18 LYS CB C 32.559 0.085 1 185 18 18 LYS CG C 24.983 0.025 1 186 18 18 LYS CD C 30.132 0.009 1 187 18 18 LYS CE C 42.293 0.010 1 188 18 18 LYS N N 121.117 0.031 1 189 19 19 TYR H H 6.865 0.008 1 190 19 19 TYR HA H 4.351 0.007 1 191 19 19 TYR HB2 H 2.937 0.003 2 192 19 19 TYR HB3 H 2.350 0.006 2 193 19 19 TYR HD1 H 7.413 0.003 3 194 19 19 TYR HD2 H 7.413 0.003 3 195 19 19 TYR HE1 H 6.846 0.003 3 196 19 19 TYR HE2 H 6.846 0.003 3 197 19 19 TYR C C 176.140 0.004 1 198 19 19 TYR CA C 59.680 0.004 1 199 19 19 TYR CB C 41.020 0.018 1 200 19 19 TYR CD1 C 133.788 0.004 3 201 19 19 TYR CD2 C 133.788 0.004 3 202 19 19 TYR CE1 C 117.619 0.004 3 203 19 19 TYR CE2 C 117.619 0.004 3 204 19 19 TYR N N 113.201 0.022 1 205 20 20 SER H H 8.332 0.004 1 206 20 20 SER HA H 3.547 0.002 1 207 20 20 SER HB2 H 3.077 0.005 2 208 20 20 SER HB3 H 2.172 0.004 2 209 20 20 SER C C 176.665 0.004 1 210 20 20 SER CA C 62.007 0.021 1 211 20 20 SER CB C 61.319 0.045 1 212 20 20 SER N N 113.387 0.025 1 213 21 21 GLY H H 7.778 0.003 1 214 21 21 GLY HA2 H 4.143 0.001 2 215 21 21 GLY HA3 H 3.882 0.008 2 216 21 21 GLY C C 173.728 0.004 1 217 21 21 GLY CA C 45.548 0.014 1 218 21 21 GLY N N 110.599 0.016 1 219 22 22 LYS H H 7.234 0.006 1 220 22 22 LYS HA H 3.998 0.002 1 221 22 22 LYS HB2 H 2.186 0.007 2 222 22 22 LYS HB3 H 2.038 0.002 2 223 22 22 LYS HG2 H 1.721 0.003 2 224 22 22 LYS HG3 H 1.475 0.004 2 225 22 22 LYS HD2 H 1.915 0.003 2 226 22 22 LYS HD3 H 1.806 0.003 2 227 22 22 LYS HE2 H 3.048 0.004 2 228 22 22 LYS HE3 H 3.048 0.004 2 229 22 22 LYS C C 177.569 0.004 1 230 22 22 LYS CA C 60.218 0.016 1 231 22 22 LYS CB C 32.988 0.025 1 232 22 22 LYS CG C 25.919 0.022 1 233 22 22 LYS CD C 29.229 0.014 1 234 22 22 LYS CE C 42.273 0.012 1 235 22 22 LYS N N 122.254 0.020 1 236 23 23 GLU H H 9.611 0.002 1 237 23 23 GLU HA H 4.651 0.001 1 238 23 23 GLU HB2 H 1.986 0.003 2 239 23 23 GLU HB3 H 1.828 0.003 2 240 23 23 GLU HG2 H 2.252 0.004 2 241 23 23 GLU HG3 H 2.142 0.010 2 242 23 23 GLU C C 177.005 0.004 1 243 23 23 GLU CA C 54.583 0.014 1 244 23 23 GLU CB C 34.331 0.017 1 245 23 23 GLU CG C 35.991 0.009 1 246 23 23 GLU N N 116.364 0.018 1 247 24 24 GLY H H 8.992 0.002 1 248 24 24 GLY HA2 H 3.943 0.003 2 249 24 24 GLY HA3 H 3.784 0.005 2 250 24 24 GLY C C 173.728 0.004 1 251 24 24 GLY CA C 46.452 0.011 1 252 24 24 GLY N N 113.470 0.029 1 253 25 25 ASP H H 8.603 0.004 1 254 25 25 ASP HA H 4.490 0.001 1 255 25 25 ASP HB2 H 2.889 0.003 2 256 25 25 ASP HB3 H 2.710 0.002 2 257 25 25 ASP C C 179.457 0.004 1 258 25 25 ASP CA C 55.259 0.019 1 259 25 25 ASP CB C 41.929 0.025 1 260 25 25 ASP N N 126.249 0.015 1 261 26 26 LYS H H 9.346 0.006 1 262 26 26 LYS HA H 4.412 0.002 1 263 26 26 LYS HB2 H 1.593 0.005 2 264 26 26 LYS HB3 H 1.432 0.003 2 265 26 26 LYS HG2 H 1.298 0.004 2 266 26 26 LYS HG3 H 1.268 0.005 2 267 26 26 LYS HD2 H 1.632 0.002 2 268 26 26 LYS HD3 H 1.632 0.002 2 269 26 26 LYS HE2 H 3.002 0.004 2 270 26 26 LYS HE3 H 3.002 0.004 2 271 26 26 LYS C C 176.914 0.004 1 272 26 26 LYS CA C 58.025 0.026 1 273 26 26 LYS CB C 31.430 0.013 1 274 26 26 LYS CG C 25.000 0.019 1 275 26 26 LYS CD C 29.194 0.012 1 276 26 26 LYS CE C 42.361 0.004 1 277 26 26 LYS N N 131.920 0.025 1 278 27 27 PHE H H 9.572 0.004 1 279 27 27 PHE HA H 4.851 0.007 1 280 27 27 PHE HB2 H 3.781 0.004 2 281 27 27 PHE HB3 H 3.166 0.004 2 282 27 27 PHE HD1 H 7.491 0.010 3 283 27 27 PHE HD2 H 7.491 0.010 3 284 27 27 PHE HE1 H 7.423 0.011 3 285 27 27 PHE HE2 H 7.423 0.011 3 286 27 27 PHE C C 173.663 0.004 1 287 27 27 PHE CA C 56.203 0.016 1 288 27 27 PHE CB C 39.146 0.011 1 289 27 27 PHE CD1 C 131.727 0.153 3 290 27 27 PHE CD2 C 131.727 0.153 3 291 27 27 PHE CE1 C 129.844 0.042 3 292 27 27 PHE CE2 C 129.844 0.042 3 293 27 27 PHE N N 119.930 0.028 1 294 28 28 LYS H H 7.197 0.004 1 295 28 28 LYS HA H 5.169 0.007 1 296 28 28 LYS HB2 H 1.718 0.004 2 297 28 28 LYS HB3 H 1.721 0.004 2 298 28 28 LYS HG2 H 1.520 0.009 2 299 28 28 LYS HG3 H 1.336 0.009 2 300 28 28 LYS HD2 H 1.713 0.008 2 301 28 28 LYS HD3 H 1.513 0.002 2 302 28 28 LYS HE2 H 3.139 0.005 2 303 28 28 LYS HE3 H 3.139 0.005 2 304 28 28 LYS C C 174.619 0.004 1 305 28 28 LYS CA C 55.377 0.041 1 306 28 28 LYS CB C 39.153 0.029 1 307 28 28 LYS CG C 26.294 0.034 1 308 28 28 LYS CD C 30.359 0.017 1 309 28 28 LYS CE C 42.213 0.002 1 310 28 28 LYS N N 115.269 0.017 1 311 29 29 LEU H H 9.658 0.004 1 312 29 29 LEU HA H 5.258 0.009 1 313 29 29 LEU HB2 H 2.154 0.007 2 314 29 29 LEU HB3 H 1.239 0.006 2 315 29 29 LEU HG H 1.196 0.002 1 316 29 29 LEU HD1 H 0.768 0.002 2 317 29 29 LEU HD2 H 0.288 0.003 2 318 29 29 LEU C C 175.878 0.004 1 319 29 29 LEU CA C 52.745 0.011 1 320 29 29 LEU CB C 43.648 0.063 1 321 29 29 LEU CG C 25.455 0.004 1 322 29 29 LEU CD1 C 27.512 0.024 2 323 29 29 LEU CD2 C 24.425 0.019 2 324 29 29 LEU N N 125.725 0.020 1 325 30 30 ASN H H 9.628 0.006 1 326 30 30 ASN HA H 4.803 0.004 1 327 30 30 ASN HB2 H 3.482 0.011 2 328 30 30 ASN HB3 H 3.047 0.002 2 329 30 30 ASN HD21 H 7.610 0.003 2 330 30 30 ASN HD22 H 7.451 0.001 2 331 30 30 ASN C C 175.341 0.004 1 332 30 30 ASN CA C 50.847 0.012 1 333 30 30 ASN CB C 37.565 0.010 1 334 30 30 ASN N N 123.459 0.015 1 335 30 30 ASN ND2 N 109.911 0.002 1 336 31 31 LYS H H 8.388 0.006 1 337 31 31 LYS HA H 4.038 0.005 1 338 31 31 LYS HB2 H 1.900 0.002 2 339 31 31 LYS HB3 H 1.900 0.002 2 340 31 31 LYS HG2 H 1.572 0.004 2 341 31 31 LYS HG3 H 1.499 0.003 2 342 31 31 LYS HD2 H 1.778 0.003 2 343 31 31 LYS HD3 H 1.778 0.003 2 344 31 31 LYS HE2 H 3.042 0.004 2 345 31 31 LYS HE3 H 3.042 0.004 2 346 31 31 LYS C C 177.949 0.004 1 347 31 31 LYS CA C 61.169 0.018 1 348 31 31 LYS CB C 32.197 0.008 1 349 31 31 LYS CG C 24.944 0.020 1 350 31 31 LYS CD C 29.508 0.004 1 351 31 31 LYS CE C 41.921 0.004 1 352 31 31 LYS N N 116.427 0.025 1 353 32 32 SER H H 7.664 0.002 1 354 32 32 SER HA H 4.156 0.005 1 355 32 32 SER HB2 H 4.002 0.004 2 356 32 32 SER HB3 H 4.003 0.001 2 357 32 32 SER C C 177.556 0.004 1 358 32 32 SER CA C 61.516 0.010 1 359 32 32 SER CB C 62.839 0.004 1 360 32 32 SER N N 114.823 0.023 1 361 33 33 GLU H H 8.691 0.004 1 362 33 33 GLU HA H 4.073 0.004 1 363 33 33 GLU HB2 H 2.230 0.003 2 364 33 33 GLU HG2 H 2.518 0.003 2 365 33 33 GLU HG3 H 2.422 0.002 2 366 33 33 GLU C C 178.670 0.004 1 367 33 33 GLU CA C 59.097 0.027 1 368 33 33 GLU CB C 31.085 0.005 1 369 33 33 GLU CG C 36.277 0.004 1 370 33 33 GLU N N 123.350 0.030 1 371 34 34 LEU H H 8.926 0.004 1 372 34 34 LEU HA H 3.960 0.003 1 373 34 34 LEU HB2 H 2.030 0.004 2 374 34 34 LEU HB3 H 1.383 0.002 2 375 34 34 LEU HG H 1.541 0.003 1 376 34 34 LEU HD1 H 0.787 0.007 2 377 34 34 LEU HD2 H 0.770 0.003 2 378 34 34 LEU C C 177.831 0.004 1 379 34 34 LEU CA C 58.056 0.017 1 380 34 34 LEU CB C 41.806 0.024 1 381 34 34 LEU CG C 27.246 0.022 1 382 34 34 LEU CD1 C 26.068 0.030 2 383 34 34 LEU CD2 C 22.969 0.028 2 384 34 34 LEU N N 118.973 0.037 1 385 35 35 LYS H H 7.967 0.003 1 386 35 35 LYS HA H 3.450 0.004 1 387 35 35 LYS HB2 H 1.783 0.002 2 388 35 35 LYS HB3 H 1.381 0.003 2 389 35 35 LYS HG2 H 0.898 0.008 2 390 35 35 LYS HG3 H 0.887 0.009 2 391 35 35 LYS HD2 H 1.385 0.004 2 392 35 35 LYS HD3 H 1.385 0.004 2 393 35 35 LYS HE2 H 2.764 0.002 2 394 35 35 LYS HE3 H 2.764 0.002 2 395 35 35 LYS C C 179.064 0.004 1 396 35 35 LYS CA C 60.179 0.018 1 397 35 35 LYS CB C 31.735 0.018 1 398 35 35 LYS CG C 24.500 0.004 1 399 35 35 LYS CD C 29.613 0.017 1 400 35 35 LYS CE C 41.892 0.021 1 401 35 35 LYS N N 118.436 0.014 1 402 36 36 GLU H H 7.847 0.002 1 403 36 36 GLU HA H 3.880 0.002 1 404 36 36 GLU HB2 H 2.205 0.006 2 405 36 36 GLU HB3 H 2.205 0.006 2 406 36 36 GLU HG2 H 2.500 0.002 2 407 36 36 GLU HG3 H 2.449 0.001 2 408 36 36 GLU C C 176.547 0.004 1 409 36 36 GLU CA C 60.031 0.010 1 410 36 36 GLU CB C 29.501 0.006 1 411 36 36 GLU CG C 36.692 0.004 1 412 36 36 GLU N N 121.732 0.033 1 413 37 37 LEU H H 7.942 0.003 1 414 37 37 LEU HA H 2.596 0.002 1 415 37 37 LEU HB2 H 1.673 0.006 2 416 37 37 LEU HB3 H 1.142 0.005 2 417 37 37 LEU HG H 1.315 0.003 1 418 37 37 LEU HD1 H 0.907 0.005 2 419 37 37 LEU HD2 H 0.863 0.004 2 420 37 37 LEU C C 179.378 0.004 1 421 37 37 LEU CA C 59.481 0.021 1 422 37 37 LEU CB C 42.054 0.020 1 423 37 37 LEU CG C 28.541 0.005 1 424 37 37 LEU CD1 C 27.838 0.030 2 425 37 37 LEU CD2 C 24.089 0.004 2 426 37 37 LEU N N 121.009 0.065 1 427 38 38 LEU H H 8.557 0.007 1 428 38 38 LEU HA H 3.806 0.002 1 429 38 38 LEU HB2 H 1.898 0.002 2 430 38 38 LEU HB3 H 1.668 0.004 2 431 38 38 LEU HG H 1.902 0.002 1 432 38 38 LEU HD1 H 1.004 0.002 2 433 38 38 LEU HD2 H 0.927 0.004 2 434 38 38 LEU C C 178.067 0.004 1 435 38 38 LEU CA C 59.310 0.014 1 436 38 38 LEU CB C 42.583 0.021 1 437 38 38 LEU CG C 28.132 0.019 1 438 38 38 LEU CD1 C 25.271 0.019 2 439 38 38 LEU CD2 C 25.937 0.023 2 440 38 38 LEU N N 118.935 0.031 1 441 39 39 THR H H 7.943 0.004 1 442 39 39 THR HA H 3.906 0.003 1 443 39 39 THR HB H 4.238 0.003 1 444 39 39 THR HG2 H 1.352 0.002 1 445 39 39 THR C C 176.481 0.004 1 446 39 39 THR CA C 65.802 0.019 1 447 39 39 THR CB C 69.818 0.037 1 448 39 39 THR CG2 C 21.637 0.013 1 449 39 39 THR N N 108.236 0.009 1 450 40 40 ARG H H 8.115 0.005 1 451 40 40 ARG HA H 4.421 0.004 1 452 40 40 ARG HB2 H 2.184 0.004 2 453 40 40 ARG HB3 H 2.001 0.001 2 454 40 40 ARG HG2 H 1.843 0.003 2 455 40 40 ARG HG3 H 2.003 0.003 2 456 40 40 ARG HD2 H 3.403 0.002 2 457 40 40 ARG HD3 H 3.403 0.003 2 458 40 40 ARG C C 178.683 0.004 1 459 40 40 ARG CA C 57.663 0.008 1 460 40 40 ARG CB C 31.414 0.004 1 461 40 40 ARG CG C 28.170 0.031 1 462 40 40 ARG CD C 43.455 0.004 1 463 40 40 ARG N N 116.129 0.020 1 464 41 41 GLU H H 8.575 0.002 1 465 41 41 GLU HA H 4.936 0.003 1 466 41 41 GLU HB2 H 2.415 0.003 2 467 41 41 GLU HB3 H 2.169 0.001 2 468 41 41 GLU HG2 H 2.622 0.007 2 469 41 41 GLU C C 177.530 0.004 1 470 41 41 GLU CA C 55.064 0.004 1 471 41 41 GLU CB C 29.960 0.004 1 472 41 41 GLU CG C 35.785 0.004 1 473 41 41 GLU N N 112.916 0.022 1 474 42 42 LEU H H 7.702 0.003 1 475 42 42 LEU HA H 5.487 0.001 1 476 42 42 LEU HB2 H 2.128 0.006 2 477 42 42 LEU HB3 H 1.925 0.009 2 478 42 42 LEU HG H 1.545 0.003 1 479 42 42 LEU HD1 H 0.871 0.002 2 480 42 42 LEU HD2 H 0.705 0.003 2 481 42 42 LEU C C 175.314 0.004 1 482 42 42 LEU CA C 53.188 0.010 1 483 42 42 LEU CB C 44.150 0.004 1 484 42 42 LEU CG C 26.529 0.056 1 485 42 42 LEU CD1 C 24.389 0.018 2 486 42 42 LEU CD2 C 26.715 0.028 2 487 42 42 LEU N N 119.303 0.021 1 488 43 43 PRO HA H 4.348 0.003 1 489 43 43 PRO HB2 H 2.414 0.002 2 490 43 43 PRO HB3 H 2.030 0.002 2 491 43 43 PRO HG2 H 2.103 0.004 2 492 43 43 PRO HG3 H 2.060 0.004 2 493 43 43 PRO HD2 H 3.741 0.003 2 494 43 43 PRO HD3 H 3.228 0.005 2 495 43 43 PRO C C 180.597 0.004 1 496 43 43 PRO CA C 66.109 0.047 1 497 43 43 PRO CB C 31.101 0.002 1 498 43 43 PRO CG C 28.532 0.004 1 499 43 43 PRO CD C 51.592 0.013 1 500 44 44 SER H H 9.807 0.006 1 501 44 44 SER HA H 4.234 0.002 1 502 44 44 SER HB2 H 3.603 0.002 2 503 44 44 SER HB3 H 3.475 0.002 2 504 44 44 SER C C 175.196 0.004 1 505 44 44 SER CA C 61.246 0.012 1 506 44 44 SER CB C 61.998 0.016 1 507 44 44 SER N N 116.769 0.024 1 508 45 45 PHE H H 7.948 0.004 1 509 45 45 PHE HA H 4.473 0.004 1 510 45 45 PHE HB2 H 3.387 0.005 2 511 45 45 PHE HB3 H 2.866 0.004 2 512 45 45 PHE HD1 H 7.192 0.002 3 513 45 45 PHE HD2 H 7.192 0.002 3 514 45 45 PHE HE1 H 7.007 0.002 3 515 45 45 PHE HE2 H 7.007 0.002 3 516 45 45 PHE C C 174.882 0.004 1 517 45 45 PHE CA C 58.921 0.019 1 518 45 45 PHE CB C 39.673 0.029 1 519 45 45 PHE CD1 C 131.831 0.109 3 520 45 45 PHE CD2 C 131.831 0.109 3 521 45 45 PHE CE1 C 130.737 0.004 3 522 45 45 PHE CE2 C 130.737 0.004 3 523 45 45 PHE N N 117.235 0.019 1 524 46 46 LEU H H 7.286 0.004 1 525 46 46 LEU HA H 4.466 0.003 1 526 46 46 LEU HB2 H 1.820 0.002 2 527 46 46 LEU HB3 H 1.820 0.002 2 528 46 46 LEU HG H 1.941 0.004 1 529 46 46 LEU HD1 H 1.053 0.002 2 530 46 46 LEU HD2 H 0.977 0.002 2 531 46 46 LEU C C 177.936 0.004 1 532 46 46 LEU CA C 55.362 0.011 1 533 46 46 LEU CB C 43.589 0.016 1 534 46 46 LEU CG C 26.754 0.043 1 535 46 46 LEU CD1 C 25.634 0.027 2 536 46 46 LEU CD2 C 24.211 0.024 2 537 46 46 LEU N N 119.086 0.011 1 538 47 47 GLY H H 8.581 0.010 1 539 47 47 GLY HA2 H 4.235 0.003 2 540 47 47 GLY HA3 H 4.007 0.002 2 541 47 47 GLY C C 174.515 0.004 1 542 47 47 GLY CA C 44.786 0.007 1 543 47 47 GLY N N 107.993 0.019 1 544 48 48 LYS H H 8.572 0.008 1 545 48 48 LYS HA H 4.259 0.005 1 546 48 48 LYS HB2 H 1.962 0.003 2 547 48 48 LYS HB3 H 1.855 0.002 2 548 48 48 LYS HG2 H 1.549 0.009 2 549 48 48 LYS HG3 H 1.549 0.009 2 550 48 48 LYS HD2 H 1.759 0.004 2 551 48 48 LYS HD3 H 1.760 0.001 2 552 48 48 LYS HE2 H 3.069 0.004 2 553 48 48 LYS HE3 H 3.069 0.004 2 554 48 48 LYS C C 177.530 0.004 1 555 48 48 LYS CA C 57.526 0.015 1 556 48 48 LYS CB C 33.116 0.042 1 557 48 48 LYS CG C 25.199 0.004 1 558 48 48 LYS CD C 29.173 0.004 1 559 48 48 LYS CE C 42.452 0.004 1 560 48 48 LYS N N 119.421 0.011 1 561 49 49 ARG H H 8.257 0.004 1 562 49 49 ARG HA H 4.542 0.003 1 563 49 49 ARG HB2 H 1.974 0.002 2 564 49 49 ARG HB3 H 1.828 0.001 2 565 49 49 ARG HG2 H 1.785 0.008 2 566 49 49 ARG HG3 H 1.652 0.001 2 567 49 49 ARG HD2 H 3.319 0.003 2 568 49 49 ARG HD3 H 3.233 0.003 2 569 49 49 ARG C C 176.153 0.004 1 570 49 49 ARG CA C 56.050 0.019 1 571 49 49 ARG CB C 30.697 0.039 1 572 49 49 ARG CG C 27.222 0.017 1 573 49 49 ARG CD C 43.546 0.030 1 574 49 49 ARG N N 119.342 0.015 1 575 50 50 THR H H 8.302 0.006 1 576 50 50 THR HA H 4.427 0.001 1 577 50 50 THR HB H 4.483 0.003 1 578 50 50 THR HG2 H 1.171 0.001 1 579 50 50 THR C C 173.885 0.004 1 580 50 50 THR CA C 61.405 0.019 1 581 50 50 THR CB C 69.418 0.031 1 582 50 50 THR CG2 C 21.888 0.015 1 583 50 50 THR N N 114.007 0.033 1 584 51 51 ASP H H 8.247 0.006 1 585 51 51 ASP HA H 4.754 0.004 1 586 51 51 ASP HB2 H 2.957 0.002 2 587 51 51 ASP HB3 H 2.851 0.003 2 588 51 51 ASP C C 176.219 0.004 1 589 51 51 ASP CA C 53.177 0.004 1 590 51 51 ASP CB C 41.895 0.037 1 591 51 51 ASP N N 122.142 0.030 1 592 52 52 GLU H H 8.793 0.004 1 593 52 52 GLU HA H 4.175 0.001 1 594 52 52 GLU HB2 H 2.166 0.003 2 595 52 52 GLU HB3 H 2.130 0.001 2 596 52 52 GLU HG2 H 2.417 0.002 2 597 52 52 GLU HG3 H 2.417 0.002 2 598 52 52 GLU C C 179.090 0.004 1 599 52 52 GLU CA C 60.124 0.017 1 600 52 52 GLU CB C 29.667 0.037 1 601 52 52 GLU CG C 36.467 0.006 1 602 52 52 GLU N N 121.154 0.022 1 603 53 53 ALA H H 8.337 0.003 1 604 53 53 ALA HA H 4.239 0.002 1 605 53 53 ALA HB H 1.515 0.003 1 606 53 53 ALA C C 180.099 0.004 1 607 53 53 ALA CA C 54.944 0.056 1 608 53 53 ALA CB C 18.005 0.017 1 609 53 53 ALA N N 121.346 0.035 1 610 54 54 ALA H H 7.874 0.003 1 611 54 54 ALA HA H 4.095 0.003 1 612 54 54 ALA HB H 1.315 0.003 1 613 54 54 ALA C C 179.234 0.004 1 614 54 54 ALA CA C 54.446 0.014 1 615 54 54 ALA CB C 18.547 0.026 1 616 54 54 ALA N N 121.471 0.012 1 617 55 55 PHE H H 7.778 0.003 1 618 55 55 PHE HA H 4.250 0.002 1 619 55 55 PHE HB2 H 3.175 0.004 2 620 55 55 PHE HB3 H 3.039 0.001 2 621 55 55 PHE HD1 H 7.218 0.003 3 622 55 55 PHE HD2 H 7.218 0.003 3 623 55 55 PHE HE1 H 7.219 0.001 3 624 55 55 PHE HE2 H 7.219 0.001 3 625 55 55 PHE C C 176.547 0.004 1 626 55 55 PHE CA C 60.572 0.008 1 627 55 55 PHE CB C 39.096 0.007 1 628 55 55 PHE CD1 C 131.699 0.045 3 629 55 55 PHE CD2 C 131.699 0.045 3 630 55 55 PHE CE1 C 131.098 0.004 3 631 55 55 PHE CE2 C 131.098 0.004 3 632 55 55 PHE N N 115.504 0.016 1 633 56 56 GLN H H 7.906 0.010 1 634 56 56 GLN HA H 3.984 0.001 1 635 56 56 GLN HB2 H 2.241 0.010 2 636 56 56 GLN HB3 H 2.217 0.010 2 637 56 56 GLN HG2 H 2.513 0.001 2 638 56 56 GLN HG3 H 2.513 0.001 2 639 56 56 GLN HE21 H 7.516 0.003 2 640 56 56 GLN HE22 H 6.933 0.001 2 641 56 56 GLN C C 178.002 0.004 1 642 56 56 GLN CA C 59.169 0.079 1 643 56 56 GLN CB C 28.437 0.008 1 644 56 56 GLN CG C 33.796 0.024 1 645 56 56 GLN N N 119.642 0.021 1 646 56 56 GLN NE2 N 112.291 0.002 1 647 57 57 LYS H H 8.111 0.008 1 648 57 57 LYS HA H 4.138 0.002 1 649 57 57 LYS HB2 H 1.873 0.005 2 650 57 57 LYS HB3 H 1.921 0.006 2 651 57 57 LYS HG2 H 1.378 0.001 2 652 57 57 LYS HG3 H 1.462 0.002 2 653 57 57 LYS HD2 H 1.654 0.002 2 654 57 57 LYS HD3 H 1.777 0.005 2 655 57 57 LYS HE2 H 3.040 0.003 2 656 57 57 LYS HE3 H 3.040 0.003 2 657 57 57 LYS C C 178.225 0.004 1 658 57 57 LYS CA C 58.736 0.019 1 659 57 57 LYS CB C 31.533 0.029 1 660 57 57 LYS CG C 25.114 0.031 1 661 57 57 LYS CD C 28.629 0.021 1 662 57 57 LYS CE C 42.455 0.004 1 663 57 57 LYS N N 121.784 0.023 1 664 58 58 LEU H H 8.347 0.012 1 665 58 58 LEU HA H 3.871 0.002 1 666 58 58 LEU HB2 H 1.744 0.002 2 667 58 58 LEU HB3 H 1.572 0.003 2 668 58 58 LEU HG H 1.389 0.003 1 669 58 58 LEU HD1 H 0.866 0.002 2 670 58 58 LEU HD2 H 0.804 0.003 2 671 58 58 LEU C C 177.884 0.004 1 672 58 58 LEU CA C 58.540 0.024 1 673 58 58 LEU CB C 41.893 0.027 1 674 58 58 LEU CG C 27.123 0.019 1 675 58 58 LEU CD1 C 25.198 0.026 2 676 58 58 LEU CD2 C 26.279 0.033 2 677 58 58 LEU N N 120.113 0.017 1 678 59 59 MET H H 7.958 0.004 1 679 59 59 MET HA H 3.873 0.002 1 680 59 59 MET HB2 H 2.174 0.003 2 681 59 59 MET HB3 H 1.856 0.002 2 682 59 59 MET HG2 H 2.531 0.002 2 683 59 59 MET HG3 H 2.432 0.001 2 684 59 59 MET HE H 1.903 0.001 1 685 59 59 MET C C 177.504 0.004 1 686 59 59 MET CA C 58.578 0.027 1 687 59 59 MET CB C 30.993 0.024 1 688 59 59 MET CG C 32.697 0.027 1 689 59 59 MET CE C 17.342 0.014 1 690 59 59 MET N N 116.081 0.008 1 691 60 60 SER H H 8.075 0.003 1 692 60 60 SER HA H 4.243 0.001 1 693 60 60 SER HB2 H 4.067 0.001 2 694 60 60 SER HB3 H 4.067 0.001 2 695 60 60 SER C C 177.268 0.004 1 696 60 60 SER CA C 61.736 0.018 1 697 60 60 SER CB C 62.978 0.021 1 698 60 60 SER N N 112.647 0.010 1 699 61 61 ASN H H 8.333 0.003 1 700 61 61 ASN HA H 4.453 0.004 1 701 61 61 ASN HB2 H 3.149 0.004 2 702 61 61 ASN HB3 H 2.894 0.004 2 703 61 61 ASN HD21 H 7.403 0.005 2 704 61 61 ASN HD22 H 6.625 0.006 2 705 61 61 ASN C C 177.359 0.004 1 706 61 61 ASN CA C 55.005 0.018 1 707 61 61 ASN CB C 37.099 0.025 1 708 61 61 ASN N N 120.093 0.025 1 709 61 61 ASN ND2 N 108.014 0.001 1 710 62 62 LEU H H 7.714 0.004 1 711 62 62 LEU HA H 4.332 0.006 1 712 62 62 LEU HB2 H 1.791 0.004 2 713 62 62 LEU HB3 H 1.271 0.006 2 714 62 62 LEU HG H 2.050 0.002 1 715 62 62 LEU HD1 H 0.925 0.003 2 716 62 62 LEU HD2 H 0.288 0.001 2 717 62 62 LEU C C 178.644 0.004 1 718 62 62 LEU CA C 55.209 0.031 1 719 62 62 LEU CB C 44.281 0.031 1 720 62 62 LEU CG C 25.828 0.023 1 721 62 62 LEU CD1 C 21.236 0.021 2 722 62 62 LEU CD2 C 24.407 0.021 2 723 62 62 LEU N N 114.771 0.045 1 724 63 63 ASP H H 7.869 0.003 1 725 63 63 ASP HA H 4.777 0.002 1 726 63 63 ASP HB2 H 2.930 0.001 2 727 63 63 ASP HB3 H 2.443 0.004 2 728 63 63 ASP C C 177.058 0.004 1 729 63 63 ASP CA C 53.154 0.004 1 730 63 63 ASP CB C 39.398 0.048 1 731 63 63 ASP N N 117.571 0.023 1 732 64 64 SER H H 8.253 0.002 1 733 64 64 SER HA H 4.350 0.002 1 734 64 64 SER HB2 H 4.063 0.002 2 735 64 64 SER HB3 H 3.996 0.002 2 736 64 64 SER C C 175.668 0.004 1 737 64 64 SER CA C 61.538 0.009 1 738 64 64 SER CB C 64.222 0.027 1 739 64 64 SER N N 124.019 0.023 1 740 65 65 ASN H H 8.016 0.004 1 741 65 65 ASN HA H 4.853 0.005 1 742 65 65 ASN HB2 H 3.305 0.002 2 743 65 65 ASN HB3 H 2.822 0.004 2 744 65 65 ASN HD21 H 7.851 0.004 2 745 65 65 ASN HD22 H 6.652 0.006 2 746 65 65 ASN C C 174.777 0.004 1 747 65 65 ASN CA C 51.925 0.014 1 748 65 65 ASN CB C 37.362 0.023 1 749 65 65 ASN N N 115.165 0.009 1 750 65 65 ASN ND2 N 113.347 0.002 1 751 66 66 ARG H H 7.785 0.002 1 752 66 66 ARG HA H 4.161 0.003 1 753 66 66 ARG HB2 H 2.049 0.002 2 754 66 66 ARG HB3 H 2.050 0.002 2 755 66 66 ARG HG2 H 1.702 0.002 2 756 66 66 ARG HG3 H 1.622 0.006 2 757 66 66 ARG HD2 H 3.340 0.004 2 758 66 66 ARG HD3 H 3.250 0.001 2 759 66 66 ARG C C 175.563 0.004 1 760 66 66 ARG CA C 57.107 0.021 1 761 66 66 ARG CB C 26.822 0.005 1 762 66 66 ARG CG C 27.493 0.009 1 763 66 66 ARG CD C 43.456 0.008 1 764 66 66 ARG N N 115.624 0.022 1 765 67 67 ASP H H 8.601 0.003 1 766 67 67 ASP HA H 4.813 0.002 1 767 67 67 ASP HB2 H 3.186 0.004 2 768 67 67 ASP HB3 H 2.425 0.002 2 769 67 67 ASP C C 177.281 0.004 1 770 67 67 ASP CA C 52.976 0.064 1 771 67 67 ASP CB C 40.916 0.035 1 772 67 67 ASP N N 119.132 0.021 1 773 68 68 ASN H H 10.398 0.002 1 774 68 68 ASN HA H 4.139 0.007 1 775 68 68 ASN HB2 H 3.200 0.003 2 776 68 68 ASN HB3 H 3.124 0.001 2 777 68 68 ASN HD21 H 7.501 0.003 2 778 68 68 ASN HD22 H 6.837 0.002 2 779 68 68 ASN C C 173.204 0.004 1 780 68 68 ASN CA C 55.276 0.065 1 781 68 68 ASN CB C 38.136 0.010 1 782 68 68 ASN N N 116.933 0.020 1 783 68 68 ASN ND2 N 113.030 0.012 1 784 69 69 GLU H H 7.846 0.012 1 785 69 69 GLU HA H 4.826 0.007 1 786 69 69 GLU HB2 H 1.477 0.004 2 787 69 69 GLU HB3 H 2.152 0.004 2 788 69 69 GLU HG2 H 2.140 0.001 2 789 69 69 GLU HG3 H 2.182 0.004 2 790 69 69 GLU C C 175.445 0.004 1 791 69 69 GLU CA C 55.030 0.004 1 792 69 69 GLU CB C 35.648 0.054 1 793 69 69 GLU CG C 36.027 0.004 1 794 69 69 GLU N N 116.046 0.015 1 795 70 70 VAL H H 9.995 0.003 1 796 70 70 VAL HA H 5.285 0.005 1 797 70 70 VAL HB H 2.240 0.008 1 798 70 70 VAL HG1 H 1.187 0.002 2 799 70 70 VAL HG2 H 0.873 0.002 2 800 70 70 VAL C C 176.075 0.004 1 801 70 70 VAL CA C 61.402 0.007 1 802 70 70 VAL CB C 33.528 0.004 1 803 70 70 VAL CG1 C 21.745 0.012 2 804 70 70 VAL CG2 C 22.726 0.025 2 805 70 70 VAL N N 126.190 0.019 1 806 71 71 ASP H H 9.118 0.004 1 807 71 71 ASP HA H 5.164 0.005 1 808 71 71 ASP HB2 H 3.575 0.003 2 809 71 71 ASP HB3 H 2.753 0.004 2 810 71 71 ASP C C 175.144 0.004 1 811 71 71 ASP CA C 52.546 0.021 1 812 71 71 ASP CB C 41.539 0.004 1 813 71 71 ASP N N 128.739 0.015 1 814 72 72 PHE H H 8.954 0.005 1 815 72 72 PHE HA H 3.245 0.006 1 816 72 72 PHE HB2 H 2.759 0.005 2 817 72 72 PHE HB3 H 2.516 0.006 2 818 72 72 PHE HD1 H 6.180 0.016 3 819 72 72 PHE HD2 H 6.180 0.016 3 820 72 72 PHE HE1 H 7.002 0.003 3 821 72 72 PHE HE2 H 7.002 0.003 3 822 72 72 PHE HZ H 6.921 0.003 1 823 72 72 PHE C C 177.582 0.004 1 824 72 72 PHE CA C 63.658 0.047 1 825 72 72 PHE CB C 39.248 0.038 1 826 72 72 PHE CD1 C 131.832 0.004 3 827 72 72 PHE CD2 C 131.832 0.004 3 828 72 72 PHE CE1 C 130.724 0.043 3 829 72 72 PHE CE2 C 130.724 0.043 3 830 72 72 PHE CZ C 127.809 0.046 1 831 72 72 PHE N N 118.035 0.022 1 832 73 73 GLN H H 8.271 0.003 1 833 73 73 GLN HA H 3.949 0.003 1 834 73 73 GLN HB2 H 2.369 0.004 2 835 73 73 GLN HB3 H 2.272 0.003 2 836 73 73 GLN HG2 H 2.421 0.006 2 837 73 73 GLN HE21 H 7.642 0.004 2 838 73 73 GLN HE22 H 6.791 0.002 2 839 73 73 GLN C C 178.080 0.004 1 840 73 73 GLN CA C 60.767 0.024 1 841 73 73 GLN CB C 28.410 0.004 1 842 73 73 GLN CG C 34.324 0.008 1 843 73 73 GLN N N 120.928 0.013 1 844 73 73 GLN NE2 N 111.925 0.014 1 845 74 74 GLU H H 8.805 0.002 1 846 74 74 GLU HA H 4.317 0.003 1 847 74 74 GLU HB2 H 2.135 0.003 2 848 74 74 GLU HB3 H 2.130 0.004 2 849 74 74 GLU HG2 H 2.611 0.004 2 850 74 74 GLU HG3 H 2.928 0.003 2 851 74 74 GLU C C 180.729 0.004 1 852 74 74 GLU CA C 58.691 0.038 1 853 74 74 GLU CB C 30.677 0.006 1 854 74 74 GLU CG C 37.040 0.022 1 855 74 74 GLU N N 119.069 0.015 1 856 75 75 TYR H H 8.909 0.005 1 857 75 75 TYR HA H 4.387 0.003 1 858 75 75 TYR HB2 H 3.268 0.007 2 859 75 75 TYR HB3 H 3.027 0.008 2 860 75 75 TYR HD1 H 6.922 0.003 3 861 75 75 TYR HD2 H 6.922 0.003 3 862 75 75 TYR HE1 H 6.708 0.006 3 863 75 75 TYR HE2 H 6.708 0.006 3 864 75 75 TYR C C 176.062 0.004 1 865 75 75 TYR CA C 60.281 0.026 1 866 75 75 TYR CB C 38.395 0.004 1 867 75 75 TYR CD1 C 131.668 0.019 3 868 75 75 TYR CD2 C 131.668 0.019 3 869 75 75 TYR CE1 C 117.660 0.078 3 870 75 75 TYR CE2 C 117.660 0.078 3 871 75 75 TYR N N 123.916 0.022 1 872 76 76 CYS H H 8.462 0.004 1 873 76 76 CYS HA H 3.571 0.005 1 874 76 76 CYS HB2 H 3.162 0.003 2 875 76 76 CYS HB3 H 2.553 0.003 2 876 76 76 CYS HG H 3.272 0.004 1 877 76 76 CYS C C 178.618 0.004 1 878 76 76 CYS CA C 65.196 0.023 1 879 76 76 CYS CB C 25.812 0.025 1 880 76 76 CYS N N 122.682 0.022 1 881 77 77 VAL H H 8.431 0.002 1 882 77 77 VAL HA H 3.443 0.003 1 883 77 77 VAL HB H 2.368 0.004 1 884 77 77 VAL HG1 H 0.961 0.003 2 885 77 77 VAL HG2 H 1.157 0.003 2 886 77 77 VAL C C 177.779 0.004 1 887 77 77 VAL CA C 67.556 0.062 1 888 77 77 VAL CB C 31.231 0.029 1 889 77 77 VAL CG1 C 23.767 0.027 2 890 77 77 VAL CG2 C 22.966 0.022 2 891 77 77 VAL N N 122.059 0.038 1 892 78 78 PHE H H 8.237 0.004 1 893 78 78 PHE HA H 4.276 0.004 1 894 78 78 PHE HB2 H 3.828 0.003 2 895 78 78 PHE HB3 H 3.456 0.005 2 896 78 78 PHE HD1 H 7.113 0.003 3 897 78 78 PHE HD2 H 7.113 0.003 3 898 78 78 PHE HE1 H 7.028 0.007 3 899 78 78 PHE HE2 H 7.028 0.007 3 900 78 78 PHE HZ H 6.828 0.004 1 901 78 78 PHE C C 176.507 0.004 1 902 78 78 PHE CA C 59.489 0.013 1 903 78 78 PHE CB C 37.981 0.004 1 904 78 78 PHE CD1 C 131.618 0.050 3 905 78 78 PHE CD2 C 131.618 0.050 3 906 78 78 PHE CE1 C 130.010 0.029 3 907 78 78 PHE CE2 C 130.010 0.029 3 908 78 78 PHE CZ C 130.093 0.004 1 909 78 78 PHE N N 121.882 0.039 1 910 79 79 LEU H H 8.169 0.003 1 911 79 79 LEU HA H 3.325 0.004 1 912 79 79 LEU HB2 H 1.647 0.004 2 913 79 79 LEU HB3 H 1.038 0.005 2 914 79 79 LEU HG H 1.260 0.006 1 915 79 79 LEU HD1 H 0.565 0.002 2 916 79 79 LEU HD2 H 0.441 0.002 2 917 79 79 LEU C C 179.142 0.004 1 918 79 79 LEU CA C 57.757 0.012 1 919 79 79 LEU CB C 40.291 0.029 1 920 79 79 LEU CG C 26.389 0.039 1 921 79 79 LEU CD1 C 26.423 0.032 2 922 79 79 LEU CD2 C 21.830 0.019 2 923 79 79 LEU N N 117.045 0.014 1 924 80 80 SER H H 8.282 0.004 1 925 80 80 SER HA H 3.957 0.003 1 926 80 80 SER HB2 H 4.261 0.002 2 927 80 80 SER HB3 H 3.432 0.003 2 928 80 80 SER C C 175.524 0.004 1 929 80 80 SER CA C 63.646 0.015 1 930 80 80 SER CB C 62.864 0.046 1 931 80 80 SER N N 116.137 0.017 1 932 81 81 CYS H H 8.585 0.002 1 933 81 81 CYS HA H 4.240 0.004 1 934 81 81 CYS HB2 H 3.311 0.006 2 935 81 81 CYS HB3 H 2.787 0.004 2 936 81 81 CYS HG H 2.903 0.001 1 937 81 81 CYS C C 178.552 0.004 1 938 81 81 CYS CA C 64.668 0.024 1 939 81 81 CYS CB C 26.641 0.013 1 940 81 81 CYS N N 121.120 0.015 1 941 82 82 ILE H H 7.809 0.002 1 942 82 82 ILE HA H 3.497 0.003 1 943 82 82 ILE HB H 1.584 0.004 1 944 82 82 ILE HG12 H 0.322 0.003 2 945 82 82 ILE HG13 H 1.100 0.009 2 946 82 82 ILE HG2 H 0.050 0.001 1 947 82 82 ILE HD1 H -0.107 0.002 1 948 82 82 ILE C C 178.211 0.004 1 949 82 82 ILE CA C 65.393 0.029 1 950 82 82 ILE CB C 36.488 0.034 1 951 82 82 ILE CG1 C 27.385 0.025 1 952 82 82 ILE CG2 C 18.922 0.012 1 953 82 82 ILE CD1 C 12.597 0.022 1 954 82 82 ILE N N 120.492 0.011 1 955 83 83 ALA H H 8.968 0.004 1 956 83 83 ALA HA H 3.878 0.002 1 957 83 83 ALA HB H 1.744 0.003 1 958 83 83 ALA C C 179.824 0.004 1 959 83 83 ALA CA C 56.304 0.025 1 960 83 83 ALA CB C 17.583 0.012 1 961 83 83 ALA N N 125.026 0.025 1 962 84 84 MET H H 8.928 0.004 1 963 84 84 MET HA H 4.056 0.003 1 964 84 84 MET HB2 H 2.374 0.011 2 965 84 84 MET HB3 H 2.303 0.005 2 966 84 84 MET HG2 H 3.152 0.004 2 967 84 84 MET HG3 H 2.796 0.002 2 968 84 84 MET HE H 2.223 0.001 1 969 84 84 MET C C 178.592 0.004 1 970 84 84 MET CA C 60.059 0.034 1 971 84 84 MET CB C 33.390 0.025 1 972 84 84 MET CG C 32.804 0.024 1 973 84 84 MET CE C 16.698 0.021 1 974 84 84 MET N N 116.998 0.018 1 975 85 85 MET H H 7.644 0.003 1 976 85 85 MET HA H 4.288 0.007 1 977 85 85 MET HB2 H 2.581 0.003 2 978 85 85 MET HB3 H 2.265 0.003 2 979 85 85 MET HG2 H 2.735 0.003 2 980 85 85 MET HG3 H 2.491 0.003 2 981 85 85 MET HE H 2.185 0.006 1 982 85 85 MET C C 178.736 0.004 1 983 85 85 MET CA C 59.210 0.038 1 984 85 85 MET CB C 32.950 0.036 1 985 85 85 MET CG C 31.487 0.036 1 986 85 85 MET CE C 17.217 0.015 1 987 85 85 MET N N 121.259 0.018 1 988 86 86 CYS H H 8.444 0.004 1 989 86 86 CYS HA H 4.192 0.002 1 990 86 86 CYS HB2 H 3.240 0.004 2 991 86 86 CYS HB3 H 3.079 0.003 2 992 86 86 CYS C C 177.648 0.004 1 993 86 86 CYS CA C 63.275 0.025 1 994 86 86 CYS CB C 27.116 0.022 1 995 86 86 CYS N N 117.990 0.014 1 996 87 87 ASN H H 8.685 0.010 1 997 87 87 ASN HA H 4.244 0.002 1 998 87 87 ASN HB2 H 2.393 0.003 2 999 87 87 ASN HB3 H 1.766 0.004 2 1000 87 87 ASN C C 176.337 0.004 1 1001 87 87 ASN CA C 56.447 0.033 1 1002 87 87 ASN CB C 39.129 0.091 1 1003 87 87 ASN N N 119.102 0.017 1 1004 88 88 GLU H H 7.551 0.008 1 1005 88 88 GLU HA H 3.941 0.003 1 1006 88 88 GLU HB2 H 2.044 0.003 2 1007 88 88 GLU HB3 H 1.902 0.002 2 1008 88 88 GLU HG2 H 2.423 0.002 2 1009 88 88 GLU HG3 H 2.157 0.004 2 1010 88 88 GLU C C 177.818 0.004 1 1011 88 88 GLU CA C 58.944 0.042 1 1012 88 88 GLU CB C 29.353 0.014 1 1013 88 88 GLU CG C 36.104 0.014 1 1014 88 88 GLU N N 118.332 0.010 1 1015 89 89 PHE H H 7.372 0.003 1 1016 89 89 PHE HA H 4.440 0.003 1 1017 89 89 PHE HB2 H 3.118 0.005 2 1018 89 89 PHE HB3 H 3.000 0.004 2 1019 89 89 PHE HD1 H 7.139 0.026 3 1020 89 89 PHE HD2 H 7.139 0.026 3 1021 89 89 PHE C C 176.271 0.004 1 1022 89 89 PHE CA C 58.243 0.025 1 1023 89 89 PHE CB C 39.000 0.023 1 1024 89 89 PHE CD1 C 131.867 0.091 3 1025 89 89 PHE CD2 C 131.867 0.091 3 1026 89 89 PHE N N 116.006 0.014 1 1027 90 90 PHE H H 7.576 0.002 1 1028 90 90 PHE HA H 4.166 0.001 1 1029 90 90 PHE HB2 H 2.970 0.002 2 1030 90 90 PHE HB3 H 2.816 0.003 2 1031 90 90 PHE HD1 H 6.923 0.003 3 1032 90 90 PHE HD2 H 6.923 0.003 3 1033 90 90 PHE HE1 H 7.143 0.005 3 1034 90 90 PHE HE2 H 7.143 0.005 3 1035 90 90 PHE C C 176.376 0.004 1 1036 90 90 PHE CA C 60.062 0.008 1 1037 90 90 PHE CB C 39.541 0.015 1 1038 90 90 PHE CD1 C 131.612 0.056 3 1039 90 90 PHE CD2 C 131.612 0.056 3 1040 90 90 PHE CE1 C 131.106 0.004 3 1041 90 90 PHE CE2 C 131.106 0.004 3 1042 90 90 PHE N N 120.581 0.014 1 1043 91 91 GLU H H 8.030 0.002 1 1044 91 91 GLU HA H 4.007 0.002 1 1045 91 91 GLU HB2 H 1.898 0.006 2 1046 91 91 GLU HB3 H 1.772 0.003 2 1047 91 91 GLU HG2 H 2.216 0.003 2 1048 91 91 GLU HG3 H 1.910 0.003 2 1049 91 91 GLU C C 176.298 0.004 1 1050 91 91 GLU CA C 56.909 0.031 1 1051 91 91 GLU CB C 30.285 0.017 1 1052 91 91 GLU CG C 36.291 0.011 1 1053 91 91 GLU N N 120.709 0.013 1 1054 92 92 GLY H H 7.190 0.005 1 1055 92 92 GLY HA2 H 3.826 0.007 2 1056 92 92 GLY HA3 H 3.676 0.002 2 1057 92 92 GLY C C 173.282 0.004 1 1058 92 92 GLY CA C 45.184 0.008 1 1059 92 92 GLY N N 107.060 0.011 1 1060 93 93 PHE H H 8.037 0.002 1 1061 93 93 PHE HA H 4.791 0.002 1 1062 93 93 PHE HB2 H 3.161 0.004 2 1063 93 93 PHE HB3 H 2.945 0.003 2 1064 93 93 PHE HD1 H 7.297 0.010 3 1065 93 93 PHE HD2 H 7.297 0.010 3 1066 93 93 PHE HE1 H 7.344 0.001 3 1067 93 93 PHE HE2 H 7.344 0.001 3 1068 93 93 PHE C C 174.213 0.004 1 1069 93 93 PHE CA C 56.137 0.010 1 1070 93 93 PHE CB C 38.946 0.005 1 1071 93 93 PHE CD1 C 132.132 0.073 3 1072 93 93 PHE CD2 C 132.132 0.073 3 1073 93 93 PHE CE1 C 131.376 0.017 3 1074 93 93 PHE CE2 C 131.376 0.017 3 1075 93 93 PHE N N 119.810 0.023 1 1076 94 94 PRO HA H 4.449 0.004 1 1077 94 94 PRO HB2 H 2.268 0.004 2 1078 94 94 PRO HB3 H 1.960 0.004 2 1079 94 94 PRO HG2 H 1.954 0.004 2 1080 94 94 PRO HG3 H 1.954 0.004 2 1081 94 94 PRO HD2 H 3.720 0.002 2 1082 94 94 PRO HD3 H 3.567 0.004 2 1083 94 94 PRO C C 176.696 0.004 1 1084 94 94 PRO CA C 63.677 0.004 1 1085 94 94 PRO CB C 31.951 0.020 1 1086 94 94 PRO CG C 27.432 0.004 1 1087 94 94 PRO CD C 50.739 0.004 1 1088 95 95 ASP H H 8.307 0.004 1 1089 95 95 ASP HA H 4.630 0.001 1 1090 95 95 ASP HB2 H 2.760 0.004 2 1091 95 95 ASP HB3 H 2.681 0.004 2 1092 95 95 ASP C C 176.294 0.004 1 1093 95 95 ASP CA C 54.510 0.004 1 1094 95 95 ASP CB C 41.296 0.004 1 1095 95 95 ASP N N 119.838 0.030 1 1096 96 96 LYS H H 8.160 0.002 1 1097 96 96 LYS HA H 4.372 0.004 1 1098 96 96 LYS HB2 H 1.923 0.004 2 1099 96 96 LYS HB3 H 1.799 0.004 2 1100 96 96 LYS HG2 H 1.473 0.004 2 1101 96 96 LYS HG3 H 1.473 0.004 2 1102 96 96 LYS HD2 H 1.707 0.004 2 1103 96 96 LYS HD3 H 1.707 0.004 2 1104 96 96 LYS HE2 H 3.026 0.004 2 1105 96 96 LYS HE3 H 3.026 0.004 2 1106 96 96 LYS C C 176.383 0.004 1 1107 96 96 LYS CA C 56.181 0.004 1 1108 96 96 LYS CB C 33.022 0.002 1 1109 96 96 LYS CG C 24.870 0.004 1 1110 96 96 LYS CD C 29.091 0.004 1 1111 96 96 LYS CE C 42.367 0.004 1 1112 96 96 LYS N N 120.909 0.013 1 1113 97 97 GLN H H 8.246 0.003 1 1114 97 97 GLN HA H 4.650 0.004 1 1115 97 97 GLN HB2 H 2.139 0.004 2 1116 97 97 GLN HB3 H 1.989 0.004 2 1117 97 97 GLN HG2 H 2.428 0.004 2 1118 97 97 GLN HG3 H 2.428 0.004 2 1119 97 97 GLN C C 174.000 0.004 1 1120 97 97 GLN CA C 53.840 0.004 1 1121 97 97 GLN CB C 29.100 0.004 1 1122 97 97 GLN CG C 33.749 0.004 1 1123 97 97 GLN N N 121.757 0.029 1 1124 98 98 PRO HA H 4.479 0.004 1 1125 98 98 PRO HB2 H 2.337 0.004 2 1126 98 98 PRO HB3 H 1.947 0.004 2 1127 98 98 PRO HG2 H 2.075 0.004 2 1128 98 98 PRO HG3 H 2.075 0.004 2 1129 98 98 PRO HD2 H 3.831 0.004 2 1130 98 98 PRO HD3 H 3.711 0.004 2 1131 98 98 PRO C C 176.809 0.004 1 1132 98 98 PRO CA C 63.202 0.004 1 1133 98 98 PRO CB C 32.136 0.004 1 1134 98 98 PRO CG C 27.559 0.004 1 1135 98 98 PRO CD C 50.810 0.004 1 1136 99 99 ARG H H 8.375 0.002 1 1137 99 99 ARG HA H 4.374 0.004 1 1138 99 99 ARG HB2 H 1.904 0.004 2 1139 99 99 ARG HB3 H 1.819 0.004 2 1140 99 99 ARG HG2 H 1.709 0.004 2 1141 99 99 ARG HG3 H 1.709 0.004 2 1142 99 99 ARG HD2 H 3.255 0.004 2 1143 99 99 ARG HD3 H 3.255 0.004 2 1144 99 99 ARG C C 176.236 0.004 1 1145 99 99 ARG CA C 56.075 0.004 1 1146 99 99 ARG CB C 31.116 0.001 1 1147 99 99 ARG CG C 27.246 0.004 1 1148 99 99 ARG CD C 43.542 0.004 1 1149 99 99 ARG N N 121.453 0.022 1 1150 100 100 LYS H H 8.338 0.003 1 1151 100 100 LYS HA H 4.373 0.001 1 1152 100 100 LYS HB2 H 1.903 0.001 2 1153 100 100 LYS HB3 H 1.809 0.004 2 1154 100 100 LYS HG2 H 1.501 0.004 2 1155 100 100 LYS HG3 H 1.501 0.004 2 1156 100 100 LYS HD2 H 1.753 0.004 2 1157 100 100 LYS HD3 H 1.753 0.004 2 1158 100 100 LYS HE2 H 3.065 0.004 2 1159 100 100 LYS HE3 H 3.065 0.004 2 1160 100 100 LYS C C 175.530 0.004 1 1161 100 100 LYS CA C 56.527 0.004 1 1162 100 100 LYS CB C 33.357 0.002 1 1163 100 100 LYS CG C 24.869 0.004 1 1164 100 100 LYS CD C 29.228 0.004 1 1165 100 100 LYS N N 123.598 0.020 1 1166 101 101 LYS H H 7.964 0.002 1 1167 101 101 LYS HA H 4.202 0.004 1 1168 101 101 LYS HB2 H 1.864 0.004 2 1169 101 101 LYS HB3 H 1.771 0.004 2 1170 101 101 LYS HG2 H 1.371 0.001 2 1171 101 101 LYS HG3 H 1.371 0.004 2 1172 101 101 LYS HD2 H 1.743 0.004 2 1173 101 101 LYS HD3 H 1.742 0.004 2 1174 101 101 LYS HE2 H 3.025 0.004 2 1175 101 101 LYS HE3 H 3.025 0.004 2 1176 101 101 LYS C C 181.219 0.004 1 1177 101 101 LYS CA C 57.951 0.004 1 1178 101 101 LYS CB C 33.913 0.004 1 1179 101 101 LYS CG C 24.867 0.004 1 1180 101 101 LYS CD C 29.334 0.004 1 1181 101 101 LYS CE C 42.449 0.004 1 1182 101 101 LYS N N 128.149 0.031 1 stop_ save_ save_S100A4_chain_B_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H filtered NOESY' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' '3D HNCO' '2D 1H-1H filtered TOCSY' 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 entity_2_2 _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 2 2 ALA H H 8.268 0.005 1 2 2 2 ALA HA H 4.494 0.003 1 3 2 2 ALA HB H 1.482 0.002 1 4 2 2 ALA C C 177.779 0.004 1 5 2 2 ALA CA C 52.619 0.002 1 6 2 2 ALA CB C 20.001 0.006 1 7 2 2 ALA N N 124.568 0.021 1 8 3 3 CYS H H 8.877 0.003 1 9 3 3 CYS HA H 4.925 0.003 1 10 3 3 CYS HB2 H 3.573 0.002 2 11 3 3 CYS HB3 H 2.963 0.007 2 12 3 3 CYS C C 174.200 0.004 1 13 3 3 CYS CA C 58.427 0.021 1 14 3 3 CYS CB C 27.380 0.027 1 15 3 3 CYS N N 120.347 0.015 1 16 4 4 PRO HA H 4.351 0.006 1 17 4 4 PRO HB2 H 2.550 0.004 2 18 4 4 PRO HB3 H 2.187 0.001 2 19 4 4 PRO HG2 H 2.365 0.007 2 20 4 4 PRO HG3 H 2.192 0.004 2 21 4 4 PRO HD2 H 4.047 0.003 2 22 4 4 PRO HD3 H 4.047 0.003 2 23 4 4 PRO C C 179.352 0.004 1 24 4 4 PRO CA C 66.566 0.036 1 25 4 4 PRO CB C 32.840 0.026 1 26 4 4 PRO CG C 27.931 0.012 1 27 4 4 PRO CD C 50.938 0.004 1 28 5 5 LEU H H 10.862 0.004 1 29 5 5 LEU HA H 4.288 0.004 1 30 5 5 LEU HB2 H 2.111 0.003 2 31 5 5 LEU HB3 H 1.654 0.004 2 32 5 5 LEU HG H 1.845 0.001 1 33 5 5 LEU HD1 H 1.073 0.001 2 34 5 5 LEU HD2 H 1.105 0.008 2 35 5 5 LEU C C 178.723 0.004 1 36 5 5 LEU CA C 57.299 0.045 1 37 5 5 LEU CB C 42.879 0.004 1 38 5 5 LEU CG C 27.180 0.001 1 39 5 5 LEU CD1 C 25.571 0.018 2 40 5 5 LEU CD2 C 23.831 0.013 2 41 5 5 LEU N N 121.635 0.019 1 42 6 6 GLU H H 7.090 0.008 1 43 6 6 GLU HA H 4.064 0.002 1 44 6 6 GLU HB2 H 2.207 0.004 2 45 6 6 GLU HB3 H 2.207 0.004 2 46 6 6 GLU C C 179.614 0.004 1 47 6 6 GLU CA C 60.267 0.066 1 48 6 6 GLU CB C 29.366 0.004 1 49 6 6 GLU N N 116.886 0.021 1 50 7 7 LYS H H 8.253 0.003 1 51 7 7 LYS HA H 4.251 0.001 1 52 7 7 LYS HB2 H 2.066 0.004 2 53 7 7 LYS HB3 H 1.983 0.002 2 54 7 7 LYS HG2 H 1.628 0.006 2 55 7 7 LYS HG3 H 1.570 0.004 2 56 7 7 LYS HD2 H 1.812 0.001 2 57 7 7 LYS HD3 H 1.812 0.001 2 58 7 7 LYS HE2 H 3.060 0.002 2 59 7 7 LYS HE3 H 3.071 0.004 2 60 7 7 LYS C C 178.801 0.004 1 61 7 7 LYS CA C 59.153 0.033 1 62 7 7 LYS CB C 31.811 0.011 1 63 7 7 LYS CG C 25.251 0.004 1 64 7 7 LYS CD C 29.208 0.004 1 65 7 7 LYS CE C 42.336 0.004 1 66 7 7 LYS N N 119.549 0.029 1 67 8 8 ALA H H 8.236 0.001 1 68 8 8 ALA HA H 4.155 0.003 1 69 8 8 ALA HB H 1.690 0.002 1 70 8 8 ALA C C 179.365 0.004 1 71 8 8 ALA CA C 55.556 0.007 1 72 8 8 ALA CB C 17.826 0.023 1 73 8 8 ALA N N 121.901 0.048 1 74 9 9 LEU H H 7.735 0.006 1 75 9 9 LEU HA H 4.142 0.002 1 76 9 9 LEU HB2 H 2.183 0.004 2 77 9 9 LEU HB3 H 1.357 0.002 2 78 9 9 LEU HG H 1.912 0.007 1 79 9 9 LEU HD1 H 0.814 0.002 2 80 9 9 LEU HD2 H 0.676 0.003 2 81 9 9 LEU C C 178.828 0.004 1 82 9 9 LEU CA C 58.255 0.011 1 83 9 9 LEU CB C 42.230 0.034 1 84 9 9 LEU CG C 26.751 0.004 1 85 9 9 LEU CD1 C 24.046 0.022 2 86 9 9 LEU CD2 C 26.671 0.004 2 87 9 9 LEU N N 118.148 0.023 1 88 10 10 ASP H H 7.801 0.004 1 89 10 10 ASP HA H 4.597 0.007 1 90 10 10 ASP HB2 H 3.036 0.010 2 91 10 10 ASP HB3 H 3.017 0.009 2 92 10 10 ASP C C 179.811 0.004 1 93 10 10 ASP CA C 58.039 0.021 1 94 10 10 ASP CB C 41.721 0.004 1 95 10 10 ASP N N 119.339 0.012 1 96 11 11 VAL H H 8.533 0.003 1 97 11 11 VAL HA H 3.950 0.004 1 98 11 11 VAL HB H 2.373 0.002 1 99 11 11 VAL HG1 H 1.258 0.001 2 100 11 11 VAL HG2 H 0.939 0.003 2 101 11 11 VAL C C 180.348 0.004 1 102 11 11 VAL CA C 66.444 0.004 1 103 11 11 VAL CB C 31.924 0.055 1 104 11 11 VAL CG1 C 23.255 0.019 2 105 11 11 VAL CG2 C 21.423 0.011 2 106 11 11 VAL N N 121.136 0.019 1 107 12 12 MET H H 8.668 0.003 1 108 12 12 MET HA H 4.047 0.005 1 109 12 12 MET HB2 H 2.400 0.002 2 110 12 12 MET HB3 H 2.400 0.002 2 111 12 12 MET HG2 H 2.698 0.002 2 112 12 12 MET HG3 H 2.397 0.003 2 113 12 12 MET HE H 1.878 0.004 1 114 12 12 MET C C 179.221 0.004 1 115 12 12 MET CA C 61.089 0.040 1 116 12 12 MET CB C 33.507 0.035 1 117 12 12 MET CG C 32.230 0.044 1 118 12 12 MET CE C 17.299 0.012 1 119 12 12 MET N N 124.577 0.027 1 120 13 13 VAL H H 8.298 0.007 1 121 13 13 VAL HA H 4.086 0.006 1 122 13 13 VAL HB H 2.394 0.003 1 123 13 13 VAL HG1 H 1.275 0.004 2 124 13 13 VAL HG2 H 0.854 0.002 2 125 13 13 VAL C C 178.094 0.004 1 126 13 13 VAL CA C 66.864 0.032 1 127 13 13 VAL CB C 32.938 0.084 1 128 13 13 VAL CG1 C 22.966 0.025 2 129 13 13 VAL CG2 C 21.688 0.050 2 130 13 13 VAL N N 119.494 0.035 1 131 14 14 SER H H 9.092 0.007 1 132 14 14 SER HA H 4.150 0.001 1 133 14 14 SER C C 178.526 0.004 1 134 14 14 SER CA C 62.892 0.008 1 135 14 14 SER N N 115.022 0.047 1 136 15 15 THR H H 8.722 0.004 1 137 15 15 THR HA H 4.400 0.004 1 138 15 15 THR HB H 4.001 0.003 1 139 15 15 THR HG2 H 1.520 0.002 1 140 15 15 THR C C 174.921 0.004 1 141 15 15 THR CA C 68.181 0.027 1 142 15 15 THR CB C 68.152 0.020 1 143 15 15 THR CG2 C 22.349 0.015 1 144 15 15 THR N N 118.291 0.015 1 145 16 16 PHE H H 6.982 0.004 1 146 16 16 PHE HA H 3.625 0.002 1 147 16 16 PHE HB2 H 3.122 0.003 2 148 16 16 PHE HB3 H 2.597 0.006 2 149 16 16 PHE HD1 H 5.627 0.001 3 150 16 16 PHE HD2 H 5.627 0.001 3 151 16 16 PHE HE1 H 6.283 0.002 3 152 16 16 PHE HE2 H 6.283 0.002 3 153 16 16 PHE C C 176.992 0.004 1 154 16 16 PHE CA C 62.683 0.013 1 155 16 16 PHE CB C 39.680 0.026 1 156 16 16 PHE CD1 C 131.823 0.004 3 157 16 16 PHE CD2 C 131.823 0.004 3 158 16 16 PHE CE1 C 135.772 0.016 3 159 16 16 PHE CE2 C 135.772 0.016 3 160 16 16 PHE N N 119.226 0.021 1 161 17 17 HIS H H 7.052 0.004 1 162 17 17 HIS HA H 4.862 0.004 1 163 17 17 HIS HB2 H 3.330 0.003 2 164 17 17 HIS HB3 H 2.879 0.002 2 165 17 17 HIS HD2 H 7.313 0.011 1 166 17 17 HIS CA C 57.543 0.015 1 167 17 17 HIS CB C 29.977 0.017 1 168 17 17 HIS CD2 C 120.489 0.004 1 169 17 17 HIS N N 114.667 0.054 1 170 18 18 LYS H H 7.923 0.006 1 171 18 18 LYS HA H 3.942 0.002 1 172 18 18 LYS HB2 H 1.910 0.007 2 173 18 18 LYS HB3 H 1.888 0.008 2 174 18 18 LYS HG2 H 1.370 0.005 2 175 18 18 LYS HG3 H 0.720 0.005 2 176 18 18 LYS HD2 H 1.731 0.004 2 177 18 18 LYS HD3 H 1.664 0.004 2 178 18 18 LYS HE2 H 2.949 0.005 2 179 18 18 LYS HE3 H 2.954 0.003 2 180 18 18 LYS C C 176.704 0.004 1 181 18 18 LYS CA C 58.994 0.011 1 182 18 18 LYS CB C 32.533 0.022 1 183 18 18 LYS CG C 24.829 0.010 1 184 18 18 LYS CD C 30.165 0.010 1 185 18 18 LYS CE C 42.301 0.008 1 186 18 18 LYS N N 121.764 0.037 1 187 19 19 TYR H H 6.825 0.008 1 188 19 19 TYR HA H 4.340 0.004 1 189 19 19 TYR HB2 H 2.936 0.003 2 190 19 19 TYR HB3 H 2.352 0.002 2 191 19 19 TYR HD1 H 7.414 0.004 3 192 19 19 TYR HD2 H 7.414 0.004 3 193 19 19 TYR HE1 H 6.847 0.003 3 194 19 19 TYR HE2 H 6.847 0.003 3 195 19 19 TYR C C 176.245 0.004 1 196 19 19 TYR CA C 59.737 0.029 1 197 19 19 TYR CB C 41.020 0.018 1 198 19 19 TYR CD1 C 133.788 0.004 3 199 19 19 TYR CD2 C 133.788 0.004 3 200 19 19 TYR CE1 C 117.619 0.004 3 201 19 19 TYR CE2 C 117.619 0.004 3 202 19 19 TYR N N 113.070 0.020 1 203 20 20 SER H H 8.521 0.004 1 204 20 20 SER HA H 3.571 0.001 1 205 20 20 SER HB2 H 3.111 0.006 2 206 20 20 SER HB3 H 2.273 0.003 2 207 20 20 SER C C 176.901 0.004 1 208 20 20 SER CA C 62.036 0.043 1 209 20 20 SER CB C 61.186 0.039 1 210 20 20 SER N N 114.117 0.012 1 211 21 21 GLY H H 7.700 0.002 1 212 21 21 GLY HA2 H 4.143 0.002 2 213 21 21 GLY HA3 H 3.888 0.006 2 214 21 21 GLY C C 173.741 0.004 1 215 21 21 GLY CA C 45.547 0.014 1 216 21 21 GLY N N 109.980 0.015 1 217 22 22 LYS H H 7.243 0.004 1 218 22 22 LYS HA H 3.999 0.002 1 219 22 22 LYS HB2 H 2.192 0.004 2 220 22 22 LYS HB3 H 2.038 0.002 2 221 22 22 LYS HG2 H 1.743 0.007 2 222 22 22 LYS HG3 H 1.473 0.002 2 223 22 22 LYS HD2 H 1.913 0.006 2 224 22 22 LYS HD3 H 1.807 0.003 2 225 22 22 LYS HE2 H 3.036 0.003 2 226 22 22 LYS HE3 H 3.034 0.001 2 227 22 22 LYS C C 177.569 0.004 1 228 22 22 LYS CA C 60.218 0.016 1 229 22 22 LYS CB C 32.989 0.025 1 230 22 22 LYS CG C 25.926 0.036 1 231 22 22 LYS CD C 29.229 0.014 1 232 22 22 LYS CE C 42.273 0.012 1 233 22 22 LYS N N 122.101 0.059 1 234 23 23 GLU H H 9.611 0.002 1 235 23 23 GLU HA H 4.651 0.001 1 236 23 23 GLU HB2 H 1.986 0.003 2 237 23 23 GLU HB3 H 1.828 0.003 2 238 23 23 GLU HG2 H 2.252 0.004 2 239 23 23 GLU HG3 H 2.142 0.010 2 240 23 23 GLU C C 177.005 0.004 1 241 23 23 GLU CA C 54.583 0.014 1 242 23 23 GLU CB C 34.331 0.017 1 243 23 23 GLU CG C 35.991 0.009 1 244 23 23 GLU N N 116.364 0.018 1 245 24 24 GLY H H 8.992 0.002 1 246 24 24 GLY HA2 H 3.943 0.003 2 247 24 24 GLY HA3 H 3.784 0.005 2 248 24 24 GLY C C 173.728 0.004 1 249 24 24 GLY CA C 46.452 0.011 1 250 24 24 GLY N N 113.470 0.029 1 251 25 25 ASP H H 8.604 0.005 1 252 25 25 ASP HA H 4.490 0.002 1 253 25 25 ASP HB2 H 2.889 0.003 2 254 25 25 ASP HB3 H 2.710 0.002 2 255 25 25 ASP C C 179.457 0.004 1 256 25 25 ASP CA C 55.259 0.019 1 257 25 25 ASP CB C 41.929 0.025 1 258 25 25 ASP N N 126.249 0.015 1 259 26 26 LYS H H 9.346 0.006 1 260 26 26 LYS HA H 4.412 0.002 1 261 26 26 LYS HB2 H 1.593 0.005 2 262 26 26 LYS HB3 H 1.432 0.003 2 263 26 26 LYS HG2 H 1.298 0.004 2 264 26 26 LYS HG3 H 1.268 0.005 2 265 26 26 LYS HD2 H 1.632 0.002 2 266 26 26 LYS HD3 H 1.632 0.002 2 267 26 26 LYS HE2 H 3.002 0.004 2 268 26 26 LYS HE3 H 3.002 0.004 2 269 26 26 LYS C C 176.874 0.004 1 270 26 26 LYS CA C 58.025 0.026 1 271 26 26 LYS CB C 31.430 0.013 1 272 26 26 LYS CG C 25.000 0.019 1 273 26 26 LYS CD C 29.194 0.012 1 274 26 26 LYS CE C 42.361 0.004 1 275 26 26 LYS N N 131.920 0.025 1 276 27 27 PHE H H 9.570 0.005 1 277 27 27 PHE HA H 4.849 0.009 1 278 27 27 PHE HB2 H 3.780 0.005 2 279 27 27 PHE HB3 H 3.166 0.004 2 280 27 27 PHE HD1 H 7.495 0.005 3 281 27 27 PHE HD2 H 7.495 0.005 3 282 27 27 PHE HE1 H 7.423 0.011 3 283 27 27 PHE HE2 H 7.423 0.011 3 284 27 27 PHE C C 173.702 0.004 1 285 27 27 PHE CA C 56.203 0.016 1 286 27 27 PHE CB C 39.146 0.011 1 287 27 27 PHE CD1 C 131.727 0.153 3 288 27 27 PHE CD2 C 131.727 0.153 3 289 27 27 PHE CE1 C 129.844 0.042 3 290 27 27 PHE CE2 C 129.844 0.042 3 291 27 27 PHE N N 119.935 0.029 1 292 28 28 LYS H H 7.206 0.002 1 293 28 28 LYS HA H 5.158 0.005 1 294 28 28 LYS HB2 H 1.739 0.012 2 295 28 28 LYS HB3 H 1.747 0.011 2 296 28 28 LYS HG2 H 1.523 0.009 2 297 28 28 LYS HG3 H 1.339 0.004 2 298 28 28 LYS HD2 H 1.715 0.010 2 299 28 28 LYS HD3 H 1.514 0.002 2 300 28 28 LYS HE2 H 3.137 0.009 2 301 28 28 LYS HE3 H 3.137 0.009 2 302 28 28 LYS C C 174.606 0.004 1 303 28 28 LYS CA C 55.386 0.057 1 304 28 28 LYS CB C 39.126 0.011 1 305 28 28 LYS CG C 26.294 0.034 1 306 28 28 LYS CD C 30.359 0.017 1 307 28 28 LYS CE C 42.213 0.002 1 308 28 28 LYS N N 115.200 0.017 1 309 29 29 LEU H H 9.659 0.005 1 310 29 29 LEU HA H 5.281 0.010 1 311 29 29 LEU HB2 H 2.146 0.005 2 312 29 29 LEU HB3 H 1.240 0.007 2 313 29 29 LEU HG H 1.196 0.002 1 314 29 29 LEU HD1 H 0.732 0.010 2 315 29 29 LEU HD2 H 0.280 0.003 2 316 29 29 LEU C C 176.022 0.004 1 317 29 29 LEU CA C 52.734 0.017 1 318 29 29 LEU CB C 43.648 0.063 1 319 29 29 LEU CG C 25.455 0.004 1 320 29 29 LEU CD1 C 27.563 0.025 2 321 29 29 LEU CD2 C 24.478 0.004 2 322 29 29 LEU N N 125.725 0.020 1 323 30 30 ASN H H 9.591 0.008 1 324 30 30 ASN HA H 4.803 0.005 1 325 30 30 ASN HB2 H 3.486 0.016 2 326 30 30 ASN HB3 H 3.052 0.003 2 327 30 30 ASN HD21 H 7.609 0.003 2 328 30 30 ASN HD22 H 7.451 0.001 2 329 30 30 ASN C C 175.354 0.004 1 330 30 30 ASN CA C 50.847 0.012 1 331 30 30 ASN CB C 37.565 0.010 1 332 30 30 ASN N N 123.410 0.018 1 333 30 30 ASN ND2 N 109.911 0.002 1 334 31 31 LYS H H 8.346 0.005 1 335 31 31 LYS HA H 4.086 0.003 1 336 31 31 LYS HB2 H 1.904 0.003 2 337 31 31 LYS HB3 H 1.904 0.003 2 338 31 31 LYS HG2 H 1.587 0.002 2 339 31 31 LYS HG3 H 1.499 0.002 2 340 31 31 LYS HD2 H 1.773 0.001 2 341 31 31 LYS HD3 H 1.774 0.001 2 342 31 31 LYS HE2 H 3.058 0.004 2 343 31 31 LYS HE3 H 3.058 0.004 2 344 31 31 LYS C C 178.002 0.004 1 345 31 31 LYS CA C 61.275 0.011 1 346 31 31 LYS CB C 32.135 0.008 1 347 31 31 LYS CG C 24.863 0.004 1 348 31 31 LYS CD C 29.369 0.004 1 349 31 31 LYS CE C 41.872 0.004 1 350 31 31 LYS N N 116.553 0.021 1 351 32 32 SER H H 7.719 0.003 1 352 32 32 SER HA H 4.146 0.003 1 353 32 32 SER HB2 H 3.995 0.001 2 354 32 32 SER HB3 H 3.995 0.001 2 355 32 32 SER C C 177.595 0.004 1 356 32 32 SER CA C 61.526 0.020 1 357 32 32 SER CB C 62.844 0.004 1 358 32 32 SER N N 114.825 0.014 1 359 33 33 GLU H H 8.691 0.003 1 360 33 33 GLU HA H 4.073 0.004 1 361 33 33 GLU HB2 H 2.230 0.003 2 362 33 33 GLU HG2 H 2.520 0.002 2 363 33 33 GLU HG3 H 2.422 0.002 2 364 33 33 GLU C C 178.592 0.004 1 365 33 33 GLU CA C 59.097 0.027 1 366 33 33 GLU CB C 31.085 0.005 1 367 33 33 GLU CG C 36.277 0.004 1 368 33 33 GLU N N 123.350 0.030 1 369 34 34 LEU H H 8.920 0.003 1 370 34 34 LEU HA H 3.986 0.003 1 371 34 34 LEU HB2 H 2.114 0.003 2 372 34 34 LEU HB3 H 1.439 0.006 2 373 34 34 LEU HG H 1.642 0.003 1 374 34 34 LEU HD1 H 0.912 0.001 2 375 34 34 LEU HD2 H 0.853 0.001 2 376 34 34 LEU C C 177.831 0.004 1 377 34 34 LEU CA C 58.016 0.004 1 378 34 34 LEU CB C 41.867 0.004 1 379 34 34 LEU CG C 27.402 0.038 1 380 34 34 LEU CD1 C 26.427 0.024 2 381 34 34 LEU CD2 C 22.783 0.025 2 382 34 34 LEU N N 118.775 0.024 1 383 35 35 LYS H H 8.027 0.002 1 384 35 35 LYS HA H 3.543 0.004 1 385 35 35 LYS HB2 H 1.721 0.003 2 386 35 35 LYS HB3 H 1.270 0.003 2 387 35 35 LYS HG2 H 0.778 0.002 2 388 35 35 LYS HG3 H 0.778 0.002 2 389 35 35 LYS HD2 H 1.332 0.007 2 390 35 35 LYS HD3 H 1.218 0.004 2 391 35 35 LYS HE2 H 2.665 0.003 2 392 35 35 LYS HE3 H 2.665 0.003 2 393 35 35 LYS C C 179.286 0.004 1 394 35 35 LYS CA C 60.205 0.011 1 395 35 35 LYS CB C 31.956 0.018 1 396 35 35 LYS CG C 24.374 0.070 1 397 35 35 LYS CD C 29.679 0.027 1 398 35 35 LYS CE C 41.706 0.041 1 399 35 35 LYS N N 118.446 0.016 1 400 36 36 GLU H H 7.851 0.002 1 401 36 36 GLU HA H 3.832 0.002 1 402 36 36 GLU HB2 H 2.190 0.003 2 403 36 36 GLU HB3 H 2.189 0.003 2 404 36 36 GLU HG2 H 2.517 0.018 2 405 36 36 GLU HG3 H 2.413 0.001 2 406 36 36 GLU C C 176.376 0.004 1 407 36 36 GLU CA C 60.031 0.006 1 408 36 36 GLU CB C 29.557 0.035 1 409 36 36 GLU CG C 36.885 0.004 1 410 36 36 GLU N N 121.478 0.023 1 411 37 37 LEU H H 7.943 0.004 1 412 37 37 LEU HA H 2.596 0.002 1 413 37 37 LEU HB2 H 1.674 0.006 2 414 37 37 LEU HB3 H 1.164 0.016 2 415 37 37 LEU HG H 1.315 0.003 1 416 37 37 LEU HD1 H 0.910 0.004 2 417 37 37 LEU HD2 H 0.863 0.006 2 418 37 37 LEU C C 179.457 0.004 1 419 37 37 LEU CA C 59.481 0.021 1 420 37 37 LEU CB C 42.058 0.024 1 421 37 37 LEU CG C 28.541 0.005 1 422 37 37 LEU CD1 C 27.842 0.027 2 423 37 37 LEU CD2 C 24.183 0.136 2 424 37 37 LEU N N 121.009 0.065 1 425 38 38 LEU H H 8.520 0.006 1 426 38 38 LEU HA H 3.859 0.003 1 427 38 38 LEU HB2 H 1.716 0.006 2 428 38 38 LEU HB3 H 2.007 0.003 2 429 38 38 LEU HG H 2.064 0.003 1 430 38 38 LEU HD1 H 1.039 0.001 2 431 38 38 LEU HD2 H 1.039 0.001 2 432 38 38 LEU C C 178.277 0.004 1 433 38 38 LEU CA C 59.174 0.020 1 434 38 38 LEU CB C 42.484 0.022 1 435 38 38 LEU CG C 27.709 0.024 1 436 38 38 LEU CD1 C 26.326 0.016 2 437 38 38 LEU CD2 C 24.344 0.027 2 438 38 38 LEU N N 117.910 0.019 1 439 39 39 THR H H 7.960 0.004 1 440 39 39 THR HA H 3.977 0.001 1 441 39 39 THR HB H 4.233 0.003 1 442 39 39 THR HG2 H 1.358 0.008 1 443 39 39 THR C C 176.625 0.004 1 444 39 39 THR CA C 65.708 0.014 1 445 39 39 THR CB C 69.846 0.044 1 446 39 39 THR CG2 C 21.774 0.030 1 447 39 39 THR N N 107.547 0.017 1 448 40 40 ARG H H 8.221 0.003 1 449 40 40 ARG HA H 4.446 0.003 1 450 40 40 ARG HB2 H 2.201 0.007 2 451 40 40 ARG HB3 H 1.992 0.004 2 452 40 40 ARG HG2 H 1.995 0.004 2 453 40 40 ARG HG3 H 1.826 0.003 2 454 40 40 ARG HD2 H 3.392 0.004 2 455 40 40 ARG HD3 H 3.395 0.001 2 456 40 40 ARG C C 178.762 0.004 1 457 40 40 ARG CA C 57.641 0.003 1 458 40 40 ARG CB C 31.409 0.019 1 459 40 40 ARG CG C 28.212 0.033 1 460 40 40 ARG CD C 43.484 0.004 1 461 40 40 ARG N N 116.326 0.015 1 462 41 41 GLU H H 8.515 0.005 1 463 41 41 GLU HA H 4.946 0.003 1 464 41 41 GLU HB2 H 2.431 0.008 2 465 41 41 GLU HB3 H 2.193 0.004 2 466 41 41 GLU HG2 H 2.621 0.023 2 467 41 41 GLU C C 177.490 0.004 1 468 41 41 GLU CA C 55.053 0.004 1 469 41 41 GLU CB C 29.579 0.004 1 470 41 41 GLU CG C 35.688 0.004 1 471 41 41 GLU N N 113.122 0.019 1 472 42 42 LEU H H 7.603 0.005 1 473 42 42 LEU HA H 5.514 0.002 1 474 42 42 LEU HB2 H 2.065 0.002 2 475 42 42 LEU HB3 H 1.924 0.003 2 476 42 42 LEU HG H 1.540 0.001 1 477 42 42 LEU HD1 H 0.778 0.002 2 478 42 42 LEU HD2 H 0.683 0.002 2 479 42 42 LEU CA C 53.251 0.021 1 480 42 42 LEU CB C 43.750 0.035 1 481 42 42 LEU CG C 26.386 0.004 1 482 42 42 LEU CD1 C 24.233 0.032 2 483 42 42 LEU CD2 C 25.983 0.034 2 484 42 42 LEU N N 118.897 0.033 1 485 43 43 PRO HA H 4.385 0.002 1 486 43 43 PRO HB2 H 2.452 0.009 2 487 43 43 PRO HB3 H 2.022 0.004 2 488 43 43 PRO HG2 H 2.143 0.004 2 489 43 43 PRO HG3 H 2.066 0.004 2 490 43 43 PRO HD2 H 3.737 0.008 2 491 43 43 PRO HD3 H 3.218 0.003 2 492 43 43 PRO C C 180.650 0.004 1 493 43 43 PRO CA C 66.255 0.019 1 494 43 43 PRO CB C 31.053 0.004 1 495 43 43 PRO CG C 28.469 0.004 1 496 43 43 PRO CD C 51.561 0.028 1 497 44 44 SER H H 9.966 0.004 1 498 44 44 SER HA H 4.289 0.002 1 499 44 44 SER HB2 H 3.673 0.002 2 500 44 44 SER HB3 H 3.673 0.002 2 501 44 44 SER C C 174.751 0.004 1 502 44 44 SER CA C 61.063 0.010 1 503 44 44 SER CB C 61.991 0.023 1 504 44 44 SER N N 116.771 0.034 1 505 45 45 PHE H H 8.047 0.002 1 506 45 45 PHE HA H 4.834 0.001 1 507 45 45 PHE HB2 H 3.411 0.003 2 508 45 45 PHE HB3 H 3.109 0.003 2 509 45 45 PHE HD1 H 7.316 0.002 3 510 45 45 PHE HD2 H 7.316 0.002 3 511 45 45 PHE HE1 H 7.140 0.003 3 512 45 45 PHE HE2 H 7.140 0.003 3 513 45 45 PHE HZ H 7.200 0.004 1 514 45 45 PHE C C 175.341 0.004 1 515 45 45 PHE CA C 58.086 0.012 1 516 45 45 PHE CB C 39.642 0.025 1 517 45 45 PHE CD1 C 132.301 0.087 3 518 45 45 PHE CD2 C 132.301 0.087 3 519 45 45 PHE CE1 C 130.784 0.057 3 520 45 45 PHE CE2 C 130.784 0.057 3 521 45 45 PHE CZ C 129.659 0.004 1 522 45 45 PHE N N 117.442 0.025 1 523 46 46 LEU H H 7.324 0.003 1 524 46 46 LEU HA H 4.746 0.003 1 525 46 46 LEU HB2 H 1.839 0.003 2 526 46 46 LEU HB3 H 1.715 0.001 2 527 46 46 LEU HG H 1.988 0.002 1 528 46 46 LEU HD1 H 1.066 0.002 2 529 46 46 LEU HD2 H 0.960 0.001 2 530 46 46 LEU C C 177.740 0.004 1 531 46 46 LEU CA C 54.654 0.004 1 532 46 46 LEU CB C 42.901 0.024 1 533 46 46 LEU CG C 26.918 0.034 1 534 46 46 LEU CD1 C 25.762 0.018 2 535 46 46 LEU CD2 C 23.949 0.047 2 536 46 46 LEU N N 119.411 0.015 1 537 47 47 GLY H H 8.253 0.003 1 538 47 47 GLY HA2 H 4.167 0.006 2 539 47 47 GLY HA3 H 3.745 0.003 2 540 47 47 GLY C C 174.056 0.004 1 541 47 47 GLY CA C 44.916 0.015 1 542 47 47 GLY N N 109.439 0.022 1 543 48 48 LYS H H 8.289 0.004 1 544 48 48 LYS HA H 4.289 0.002 1 545 48 48 LYS HB2 H 1.937 0.004 2 546 48 48 LYS HB3 H 1.811 0.002 2 547 48 48 LYS HG2 H 1.516 0.004 2 548 48 48 LYS HG3 H 1.515 0.001 2 549 48 48 LYS HD2 H 1.742 0.001 2 550 48 48 LYS HD3 H 1.742 0.001 2 551 48 48 LYS HE2 H 3.060 0.004 2 552 48 48 LYS HE3 H 3.060 0.004 2 553 48 48 LYS C C 177.281 0.004 1 554 48 48 LYS CA C 57.229 0.018 1 555 48 48 LYS CB C 33.063 0.031 1 556 48 48 LYS CG C 24.920 0.004 1 557 48 48 LYS CD C 29.173 0.004 1 558 48 48 LYS CE C 42.452 0.004 1 559 48 48 LYS N N 119.298 0.020 1 560 49 49 ARG H H 8.217 0.003 1 561 49 49 ARG HA H 4.518 0.001 1 562 49 49 ARG HB2 H 1.886 0.002 2 563 49 49 ARG HB3 H 1.757 0.003 2 564 49 49 ARG HG2 H 1.585 0.003 2 565 49 49 ARG HG3 H 1.655 0.004 2 566 49 49 ARG HD2 H 3.237 0.002 2 567 49 49 ARG HD3 H 3.237 0.002 2 568 49 49 ARG C C 175.524 0.004 1 569 49 49 ARG CA C 55.592 0.023 1 570 49 49 ARG CB C 29.775 0.025 1 571 49 49 ARG CG C 27.165 0.028 1 572 49 49 ARG CD C 43.346 0.058 1 573 49 49 ARG N N 119.538 0.011 1 574 50 50 THR H H 7.995 0.003 1 575 50 50 THR HA H 4.230 0.002 1 576 50 50 THR HB H 4.352 0.001 1 577 50 50 THR HG2 H 1.029 0.001 1 578 50 50 THR C C 173.715 0.004 1 579 50 50 THR CA C 61.709 0.012 1 580 50 50 THR CB C 69.215 0.007 1 581 50 50 THR CG2 C 21.962 0.010 1 582 50 50 THR N N 114.541 0.019 1 583 51 51 ASP H H 7.967 0.002 1 584 51 51 ASP HA H 4.777 0.007 1 585 51 51 ASP HB2 H 3.050 0.005 2 586 51 51 ASP HB3 H 2.861 0.004 2 587 51 51 ASP C C 175.944 0.004 1 588 51 51 ASP CA C 52.990 0.004 1 589 51 51 ASP CB C 42.114 0.034 1 590 51 51 ASP N N 122.855 0.016 1 591 52 52 GLU H H 8.633 0.001 1 592 52 52 GLU HA H 4.278 0.002 1 593 52 52 GLU HB2 H 2.173 0.008 2 594 52 52 GLU HB3 H 2.144 0.012 2 595 52 52 GLU HG2 H 2.456 0.002 2 596 52 52 GLU HG3 H 2.456 0.002 2 597 52 52 GLU C C 179.273 0.004 1 598 52 52 GLU CA C 59.785 0.018 1 599 52 52 GLU CB C 29.515 0.025 1 600 52 52 GLU CG C 35.983 0.017 1 601 52 52 GLU N N 120.774 0.015 1 602 53 53 ALA H H 8.345 0.003 1 603 53 53 ALA HA H 4.238 0.004 1 604 53 53 ALA HB H 1.531 0.003 1 605 53 53 ALA C C 180.493 0.004 1 606 53 53 ALA CA C 55.136 0.026 1 607 53 53 ALA CB C 17.958 0.033 1 608 53 53 ALA N N 121.888 0.027 1 609 54 54 ALA H H 7.999 0.002 1 610 54 54 ALA HA H 4.127 0.001 1 611 54 54 ALA HB H 1.323 0.001 1 612 54 54 ALA C C 180.663 0.004 1 613 54 54 ALA CA C 55.049 0.003 1 614 54 54 ALA CB C 18.440 0.026 1 615 54 54 ALA N N 122.037 0.016 1 616 55 55 PHE H H 7.984 0.004 1 617 55 55 PHE HA H 4.079 0.003 1 618 55 55 PHE HB2 H 3.081 0.003 2 619 55 55 PHE HB3 H 3.081 0.002 2 620 55 55 PHE HD1 H 7.176 0.004 3 621 55 55 PHE HD2 H 7.176 0.004 3 622 55 55 PHE HE1 H 7.259 0.013 3 623 55 55 PHE HE2 H 7.259 0.013 3 624 55 55 PHE C C 177.818 0.004 1 625 55 55 PHE CA C 62.864 0.019 1 626 55 55 PHE CB C 38.859 0.007 1 627 55 55 PHE CD1 C 131.489 0.058 3 628 55 55 PHE CD2 C 131.489 0.058 3 629 55 55 PHE CE1 C 131.157 0.004 3 630 55 55 PHE CE2 C 131.157 0.004 3 631 55 55 PHE N N 116.864 0.007 1 632 56 56 GLN H H 8.371 0.005 1 633 56 56 GLN HA H 4.026 0.002 1 634 56 56 GLN HB2 H 2.274 0.001 2 635 56 56 GLN HB3 H 2.274 0.001 2 636 56 56 GLN HG2 H 2.514 0.001 2 637 56 56 GLN HG3 H 2.514 0.001 2 638 56 56 GLN HE21 H 7.510 0.003 2 639 56 56 GLN HE22 H 6.933 0.001 2 640 56 56 GLN C C 178.500 0.004 1 641 56 56 GLN CA C 59.074 0.040 1 642 56 56 GLN CB C 28.037 0.022 1 643 56 56 GLN CG C 33.754 0.019 1 644 56 56 GLN N N 120.615 0.028 1 645 56 56 GLN NE2 N 112.167 0.001 1 646 57 57 LYS H H 7.980 0.004 1 647 57 57 LYS HA H 4.090 0.002 1 648 57 57 LYS HB2 H 1.941 0.011 2 649 57 57 LYS HB3 H 1.913 0.012 2 650 57 57 LYS HG2 H 1.603 0.001 2 651 57 57 LYS HG3 H 1.485 0.004 2 652 57 57 LYS HD2 H 1.709 0.001 2 653 57 57 LYS HD3 H 1.765 0.004 2 654 57 57 LYS HE2 H 3.016 0.004 2 655 57 57 LYS HE3 H 3.020 0.004 2 656 57 57 LYS C C 179.352 0.004 1 657 57 57 LYS CA C 59.270 0.004 1 658 57 57 LYS CB C 32.202 0.010 1 659 57 57 LYS CG C 25.329 0.004 1 660 57 57 LYS CD C 29.338 0.004 1 661 57 57 LYS CE C 42.248 0.004 1 662 57 57 LYS N N 120.461 0.023 1 663 58 58 LEU H H 7.999 0.003 1 664 58 58 LEU HA H 4.026 0.003 1 665 58 58 LEU HB2 H 1.506 0.002 2 666 58 58 LEU HB3 H 1.924 0.003 2 667 58 58 LEU HG H 1.420 0.002 1 668 58 58 LEU HD1 H 0.900 0.002 2 669 58 58 LEU HD2 H 0.830 0.003 2 670 58 58 LEU C C 178.211 0.004 1 671 58 58 LEU CA C 58.602 0.019 1 672 58 58 LEU CB C 41.599 0.015 1 673 58 58 LEU CG C 27.074 0.004 1 674 58 58 LEU CD1 C 24.048 0.025 2 675 58 58 LEU CD2 C 26.724 0.051 2 676 58 58 LEU N N 119.983 0.021 1 677 59 59 MET H H 8.264 0.001 1 678 59 59 MET HA H 3.925 0.003 1 679 59 59 MET HB2 H 2.258 0.002 2 680 59 59 MET HB3 H 1.904 0.003 2 681 59 59 MET HG2 H 2.602 0.002 2 682 59 59 MET HG3 H 2.450 0.004 2 683 59 59 MET HE H 1.971 0.002 1 684 59 59 MET C C 177.228 0.004 1 685 59 59 MET CA C 58.748 0.014 1 686 59 59 MET CB C 30.969 0.019 1 687 59 59 MET CG C 32.560 0.021 1 688 59 59 MET CE C 17.734 0.016 1 689 59 59 MET N N 118.514 0.021 1 690 60 60 SER H H 8.051 0.002 1 691 60 60 SER HA H 4.310 0.003 1 692 60 60 SER HB2 H 4.032 0.001 2 693 60 60 SER HB3 H 4.032 0.001 2 694 60 60 SER C C 176.455 0.004 1 695 60 60 SER CA C 61.601 0.013 1 696 60 60 SER CB C 63.140 0.015 1 697 60 60 SER N N 111.599 0.015 1 698 61 61 ASN H H 7.718 0.002 1 699 61 61 ASN HA H 4.556 0.002 1 700 61 61 ASN HB2 H 2.866 0.003 2 701 61 61 ASN HB3 H 2.329 0.005 2 702 61 61 ASN HD21 H 7.119 0.001 2 703 61 61 ASN HD22 H 6.905 0.014 2 704 61 61 ASN C C 175.288 0.004 1 705 61 61 ASN CA C 55.753 0.030 1 706 61 61 ASN CB C 39.617 0.022 1 707 61 61 ASN N N 117.403 0.016 1 708 61 61 ASN ND2 N 110.714 0.001 1 709 62 62 LEU H H 7.999 0.002 1 710 62 62 LEU HA H 4.268 0.002 1 711 62 62 LEU HB2 H 1.676 0.002 2 712 62 62 LEU HB3 H 1.377 0.004 2 713 62 62 LEU HG H 1.811 0.003 1 714 62 62 LEU HD1 H 0.556 0.001 2 715 62 62 LEU HD2 H 0.414 0.002 2 716 62 62 LEU C C 178.185 0.004 1 717 62 62 LEU CA C 56.352 0.014 1 718 62 62 LEU CB C 43.240 0.016 1 719 62 62 LEU CG C 27.287 0.016 1 720 62 62 LEU CD1 C 23.752 0.018 2 721 62 62 LEU CD2 C 24.466 0.018 2 722 62 62 LEU N N 117.339 0.019 1 723 63 63 ASP H H 7.765 0.006 1 724 63 63 ASP HA H 4.787 0.004 1 725 63 63 ASP HB2 H 2.914 0.001 2 726 63 63 ASP HB3 H 2.416 0.007 2 727 63 63 ASP C C 176.887 0.004 1 728 63 63 ASP CA C 52.972 0.004 1 729 63 63 ASP CB C 39.890 0.010 1 730 63 63 ASP N N 116.500 0.031 1 731 64 64 SER H H 8.305 0.003 1 732 64 64 SER HA H 4.323 0.001 1 733 64 64 SER HB2 H 4.124 0.003 2 734 64 64 SER HB3 H 4.025 0.003 2 735 64 64 SER C C 176.258 0.004 1 736 64 64 SER CA C 60.472 0.014 1 737 64 64 SER CB C 63.467 0.007 1 738 64 64 SER N N 122.727 0.012 1 739 65 65 ASN H H 8.178 0.002 1 740 65 65 ASN HA H 4.877 0.002 1 741 65 65 ASN HB2 H 3.322 0.003 2 742 65 65 ASN HB3 H 2.899 0.005 2 743 65 65 ASN HD21 H 7.833 0.004 2 744 65 65 ASN HD22 H 6.625 0.005 2 745 65 65 ASN C C 174.947 0.004 1 746 65 65 ASN CA C 52.118 0.048 1 747 65 65 ASN CB C 37.282 0.044 1 748 65 65 ASN N N 116.665 0.025 1 749 65 65 ASN ND2 N 112.829 0.001 1 750 66 66 ARG H H 7.689 0.002 1 751 66 66 ARG HA H 4.154 0.003 1 752 66 66 ARG HB2 H 2.049 0.002 2 753 66 66 ARG HB3 H 2.049 0.002 2 754 66 66 ARG HG2 H 1.634 0.005 2 755 66 66 ARG HG3 H 1.635 0.005 2 756 66 66 ARG HD2 H 3.310 0.006 2 757 66 66 ARG HD3 H 3.297 0.007 2 758 66 66 ARG C C 175.563 0.004 1 759 66 66 ARG CA C 57.441 0.081 1 760 66 66 ARG CB C 26.869 0.042 1 761 66 66 ARG CG C 27.509 0.022 1 762 66 66 ARG CD C 43.583 0.005 1 763 66 66 ARG N N 115.203 0.020 1 764 67 67 ASP H H 8.734 0.002 1 765 67 67 ASP HA H 4.820 0.002 1 766 67 67 ASP HB2 H 3.190 0.001 2 767 67 67 ASP HB3 H 2.428 0.003 2 768 67 67 ASP C C 177.281 0.004 1 769 67 67 ASP CA C 53.054 0.014 1 770 67 67 ASP CB C 40.848 0.026 1 771 67 67 ASP N N 119.708 0.012 1 772 68 68 ASN H H 10.284 0.002 1 773 68 68 ASN HA H 4.155 0.006 1 774 68 68 ASN HB2 H 3.212 0.004 2 775 68 68 ASN HB3 H 3.127 0.002 2 776 68 68 ASN HD21 H 7.517 0.004 2 777 68 68 ASN HD22 H 6.845 0.001 2 778 68 68 ASN C C 173.309 0.004 1 779 68 68 ASN CA C 55.313 0.015 1 780 68 68 ASN CB C 38.125 0.010 1 781 68 68 ASN N N 116.687 0.027 1 782 68 68 ASN ND2 N 113.111 0.004 1 783 69 69 GLU H H 7.818 0.004 1 784 69 69 GLU HA H 4.868 0.003 1 785 69 69 GLU HB2 H 1.485 0.004 2 786 69 69 GLU HG2 H 2.159 0.004 2 787 69 69 GLU C C 175.708 0.004 1 788 69 69 GLU CA C 54.973 0.006 1 789 69 69 GLU CB C 35.634 0.004 1 790 69 69 GLU CG C 36.038 0.004 1 791 69 69 GLU N N 116.159 0.032 1 792 70 70 VAL H H 10.036 0.006 1 793 70 70 VAL HA H 5.301 0.002 1 794 70 70 VAL HB H 2.248 0.002 1 795 70 70 VAL HG1 H 1.198 0.004 2 796 70 70 VAL HG2 H 0.914 0.003 2 797 70 70 VAL C C 176.009 0.004 1 798 70 70 VAL CA C 61.389 0.010 1 799 70 70 VAL CB C 33.523 0.010 1 800 70 70 VAL CG1 C 21.730 0.009 2 801 70 70 VAL CG2 C 23.241 0.012 2 802 70 70 VAL N N 126.017 0.015 1 803 71 71 ASP H H 9.363 0.003 1 804 71 71 ASP HA H 5.193 0.004 1 805 71 71 ASP HB2 H 3.591 0.006 2 806 71 71 ASP HB3 H 2.733 0.004 2 807 71 71 ASP C C 175.275 0.004 1 808 71 71 ASP CA C 52.496 0.004 1 809 71 71 ASP CB C 41.871 0.004 1 810 71 71 ASP N N 128.856 0.018 1 811 72 72 PHE H H 8.972 0.003 1 812 72 72 PHE HA H 3.203 0.002 1 813 72 72 PHE HB2 H 2.740 0.003 2 814 72 72 PHE HB3 H 2.476 0.005 2 815 72 72 PHE HD1 H 6.208 0.013 3 816 72 72 PHE HD2 H 6.208 0.013 3 817 72 72 PHE HE1 H 7.003 0.003 3 818 72 72 PHE HE2 H 7.003 0.003 3 819 72 72 PHE HZ H 6.919 0.004 1 820 72 72 PHE C C 177.464 0.004 1 821 72 72 PHE CA C 63.246 0.028 1 822 72 72 PHE CB C 39.423 0.004 1 823 72 72 PHE CD1 C 131.936 0.004 3 824 72 72 PHE CD2 C 131.936 0.004 3 825 72 72 PHE CE1 C 130.724 0.043 3 826 72 72 PHE CE2 C 130.724 0.043 3 827 72 72 PHE CZ C 127.809 0.046 1 828 72 72 PHE N N 118.488 0.028 1 829 73 73 GLN H H 8.269 0.006 1 830 73 73 GLN HA H 3.950 0.003 1 831 73 73 GLN HB2 H 2.369 0.004 2 832 73 73 GLN HB3 H 2.272 0.003 2 833 73 73 GLN HG2 H 2.421 0.006 2 834 73 73 GLN HE21 H 7.642 0.004 2 835 73 73 GLN HE22 H 6.790 0.003 2 836 73 73 GLN C C 178.146 0.004 1 837 73 73 GLN CA C 60.767 0.024 1 838 73 73 GLN CB C 28.410 0.004 1 839 73 73 GLN CG C 34.324 0.008 1 840 73 73 GLN N N 120.907 0.015 1 841 73 73 GLN NE2 N 111.925 0.014 1 842 74 74 GLU H H 8.897 0.003 1 843 74 74 GLU HA H 4.007 0.001 1 844 74 74 GLU HB2 H 2.291 0.004 2 845 74 74 GLU HB3 H 2.128 0.002 2 846 74 74 GLU HG2 H 2.925 0.002 2 847 74 74 GLU HG3 H 2.609 0.003 2 848 74 74 GLU C C 180.742 0.004 1 849 74 74 GLU CA C 59.313 0.011 1 850 74 74 GLU CB C 30.675 0.006 1 851 74 74 GLU CG C 37.039 0.027 1 852 74 74 GLU N N 120.116 0.021 1 853 75 75 TYR H H 8.748 0.004 1 854 75 75 TYR HA H 4.307 0.003 1 855 75 75 TYR HB2 H 3.307 0.002 2 856 75 75 TYR HB3 H 2.993 0.003 2 857 75 75 TYR HD1 H 6.913 0.008 3 858 75 75 TYR HD2 H 6.913 0.008 3 859 75 75 TYR HE1 H 6.665 0.016 3 860 75 75 TYR HE2 H 6.665 0.016 3 861 75 75 TYR C C 176.075 0.004 1 862 75 75 TYR CA C 60.705 0.025 1 863 75 75 TYR CB C 38.547 0.008 1 864 75 75 TYR CD1 C 131.663 0.004 3 865 75 75 TYR CD2 C 131.663 0.004 3 866 75 75 TYR CE1 C 119.067 0.004 3 867 75 75 TYR CE2 C 119.067 0.004 3 868 75 75 TYR N N 123.052 0.027 1 869 76 76 CYS H H 8.332 0.004 1 870 76 76 CYS HA H 3.561 0.003 1 871 76 76 CYS HB2 H 3.106 0.003 2 872 76 76 CYS HB3 H 2.594 0.002 2 873 76 76 CYS C C 178.198 0.004 1 874 76 76 CYS CA C 65.171 0.008 1 875 76 76 CYS CB C 26.103 0.022 1 876 76 76 CYS N N 121.074 0.032 1 877 77 77 VAL H H 8.379 0.003 1 878 77 77 VAL HA H 3.422 0.002 1 879 77 77 VAL HB H 2.297 0.006 1 880 77 77 VAL HG1 H 1.161 0.001 2 881 77 77 VAL HG2 H 1.020 0.004 2 882 77 77 VAL C C 177.766 0.004 1 883 77 77 VAL CA C 67.289 0.022 1 884 77 77 VAL CB C 31.777 0.040 1 885 77 77 VAL CG1 C 23.581 0.020 2 886 77 77 VAL CG2 C 21.928 0.019 2 887 77 77 VAL N N 122.989 0.028 1 888 78 78 PHE H H 7.673 0.006 1 889 78 78 PHE HA H 4.331 0.007 1 890 78 78 PHE HB2 H 3.404 0.006 2 891 78 78 PHE HB3 H 3.239 0.003 2 892 78 78 PHE HD1 H 7.009 0.003 3 893 78 78 PHE HD2 H 7.009 0.003 3 894 78 78 PHE HE1 H 6.894 0.005 3 895 78 78 PHE HE2 H 6.894 0.005 3 896 78 78 PHE HZ H 6.819 0.004 1 897 78 78 PHE C C 176.586 0.004 1 898 78 78 PHE CA C 59.796 0.027 1 899 78 78 PHE CB C 38.559 0.030 1 900 78 78 PHE CD1 C 131.800 0.060 3 901 78 78 PHE CD2 C 131.800 0.060 3 902 78 78 PHE CE1 C 130.229 0.078 3 903 78 78 PHE CE2 C 130.229 0.078 3 904 78 78 PHE CZ C 128.912 0.015 1 905 78 78 PHE N N 119.334 0.008 1 906 79 79 LEU H H 8.577 0.003 1 907 79 79 LEU HA H 3.286 0.004 1 908 79 79 LEU HB2 H 1.432 0.003 2 909 79 79 LEU HB3 H 1.009 0.004 2 910 79 79 LEU HG H 1.219 0.003 1 911 79 79 LEU HD1 H 0.471 0.003 2 912 79 79 LEU HD2 H 0.463 0.001 2 913 79 79 LEU C C 179.234 0.004 1 914 79 79 LEU CA C 57.821 0.040 1 915 79 79 LEU CB C 40.907 0.032 1 916 79 79 LEU CG C 26.875 0.083 1 917 79 79 LEU CD1 C 26.123 0.026 2 918 79 79 LEU CD2 C 22.464 0.018 2 919 79 79 LEU N N 119.034 0.022 1 920 80 80 SER H H 8.240 0.002 1 921 80 80 SER HA H 3.883 0.004 1 922 80 80 SER HB2 H 4.305 0.002 2 923 80 80 SER HB3 H 3.420 0.001 2 924 80 80 SER C C 175.144 0.004 1 925 80 80 SER CA C 64.003 0.048 1 926 80 80 SER CB C 63.096 0.004 1 927 80 80 SER N N 114.976 0.022 1 928 81 81 CYS H H 7.618 0.004 1 929 81 81 CYS HA H 4.373 0.006 1 930 81 81 CYS HB2 H 3.160 0.003 2 931 81 81 CYS HB3 H 2.572 0.008 2 932 81 81 CYS HG H 2.564 0.008 1 933 81 81 CYS C C 177.897 0.004 1 934 81 81 CYS CA C 64.648 0.019 1 935 81 81 CYS CB C 27.072 0.018 1 936 81 81 CYS N N 118.923 0.004 1 937 82 82 ILE H H 7.939 0.005 1 938 82 82 ILE HA H 3.684 0.003 1 939 82 82 ILE HB H 1.648 0.003 1 940 82 82 ILE HG12 H 0.554 0.004 2 941 82 82 ILE HG13 H 0.470 0.006 2 942 82 82 ILE HG2 H 0.254 0.002 1 943 82 82 ILE HD1 H -0.163 0.002 1 944 82 82 ILE C C 178.683 0.004 1 945 82 82 ILE CA C 64.201 0.014 1 946 82 82 ILE CB C 35.778 0.019 1 947 82 82 ILE CG1 C 26.669 0.074 1 948 82 82 ILE CG2 C 18.464 0.033 1 949 82 82 ILE CD1 C 9.999 0.014 1 950 82 82 ILE N N 120.779 0.028 1 951 83 83 ALA H H 8.823 0.003 1 952 83 83 ALA HA H 3.949 0.002 1 953 83 83 ALA HB H 1.742 0.003 1 954 83 83 ALA C C 180.335 0.004 1 955 83 83 ALA CA C 56.462 0.036 1 956 83 83 ALA CB C 17.585 0.012 1 957 83 83 ALA N N 124.500 0.015 1 958 84 84 MET H H 8.697 0.004 1 959 84 84 MET HA H 4.094 0.002 1 960 84 84 MET HB2 H 2.403 0.008 2 961 84 84 MET HB3 H 2.376 0.007 2 962 84 84 MET HG2 H 3.163 0.003 2 963 84 84 MET HG3 H 2.830 0.003 2 964 84 84 MET HE H 2.144 0.002 1 965 84 84 MET C C 179.037 0.004 1 966 84 84 MET CA C 60.204 0.030 1 967 84 84 MET CB C 33.963 0.004 1 968 84 84 MET CG C 32.022 0.019 1 969 84 84 MET CE C 16.815 0.025 1 970 84 84 MET N N 117.321 0.026 1 971 85 85 MET H H 8.085 0.004 1 972 85 85 MET HA H 4.266 0.004 1 973 85 85 MET HB2 H 2.469 0.002 2 974 85 85 MET HB3 H 2.309 0.005 2 975 85 85 MET HG2 H 2.910 0.002 2 976 85 85 MET HG3 H 2.658 0.002 2 977 85 85 MET HE H 2.098 0.002 1 978 85 85 MET C C 179.221 0.004 1 979 85 85 MET CA C 59.706 0.028 1 980 85 85 MET CB C 33.129 0.025 1 981 85 85 MET CG C 32.715 0.036 1 982 85 85 MET CE C 17.465 0.015 1 983 85 85 MET N N 120.696 0.015 1 984 86 86 CYS H H 8.349 0.006 1 985 86 86 CYS HA H 4.254 0.003 1 986 86 86 CYS HB2 H 3.426 0.005 2 987 86 86 CYS HB3 H 3.083 0.002 2 988 86 86 CYS C C 177.700 0.004 1 989 86 86 CYS CA C 63.564 0.023 1 990 86 86 CYS CB C 27.056 0.042 1 991 86 86 CYS N N 118.344 0.019 1 992 87 87 ASN H H 8.604 0.006 1 993 87 87 ASN HA H 4.263 0.005 1 994 87 87 ASN HB2 H 2.361 0.001 2 995 87 87 ASN HB3 H 1.747 0.003 2 996 87 87 ASN C C 176.363 0.004 1 997 87 87 ASN CA C 56.612 0.027 1 998 87 87 ASN CB C 39.317 0.004 1 999 87 87 ASN N N 118.866 0.031 1 1000 88 88 GLU H H 7.703 0.003 1 1001 88 88 GLU HA H 3.945 0.003 1 1002 88 88 GLU HB2 H 2.045 0.002 2 1003 88 88 GLU HB3 H 1.898 0.003 2 1004 88 88 GLU HG2 H 2.183 0.005 2 1005 88 88 GLU HG3 H 2.495 0.003 2 1006 88 88 GLU C C 178.054 0.004 1 1007 88 88 GLU CA C 59.017 0.033 1 1008 88 88 GLU CB C 29.362 0.007 1 1009 88 88 GLU CG C 36.692 0.001 1 1010 88 88 GLU N N 118.280 0.032 1 1011 89 89 PHE H H 7.375 0.001 1 1012 89 89 PHE HA H 4.457 0.003 1 1013 89 89 PHE HB2 H 3.262 0.003 2 1014 89 89 PHE HB3 H 3.031 0.003 2 1015 89 89 PHE HD1 H 7.250 0.022 3 1016 89 89 PHE HD2 H 7.250 0.022 3 1017 89 89 PHE C C 176.402 0.004 1 1018 89 89 PHE CA C 58.996 0.020 1 1019 89 89 PHE CB C 39.304 0.023 1 1020 89 89 PHE CD1 C 131.816 0.091 3 1021 89 89 PHE CD2 C 131.816 0.091 3 1022 89 89 PHE N N 116.520 0.021 1 1023 90 90 PHE H H 7.742 0.006 1 1024 90 90 PHE HA H 4.191 0.005 1 1025 90 90 PHE HB2 H 3.037 0.002 2 1026 90 90 PHE HB3 H 2.942 0.003 2 1027 90 90 PHE HD1 H 6.945 0.024 3 1028 90 90 PHE HD2 H 6.945 0.024 3 1029 90 90 PHE HE1 H 7.133 0.025 3 1030 90 90 PHE HE2 H 7.133 0.025 3 1031 90 90 PHE C C 176.612 0.004 1 1032 90 90 PHE CA C 60.151 0.023 1 1033 90 90 PHE CB C 39.552 0.023 1 1034 90 90 PHE CD1 C 131.684 0.037 3 1035 90 90 PHE CD2 C 131.684 0.037 3 1036 90 90 PHE CE1 C 131.055 0.004 3 1037 90 90 PHE CE2 C 131.055 0.004 3 1038 90 90 PHE N N 120.846 0.015 1 1039 91 91 GLU H H 8.096 0.003 1 1040 91 91 GLU HA H 3.981 0.012 1 1041 91 91 GLU HB2 H 1.903 0.002 2 1042 91 91 GLU HB3 H 1.800 0.004 2 1043 91 91 GLU HG2 H 1.972 0.002 2 1044 91 91 GLU HG3 H 2.271 0.005 2 1045 91 91 GLU C C 176.560 0.004 1 1046 91 91 GLU CA C 57.067 0.065 1 1047 91 91 GLU CB C 30.314 0.013 1 1048 91 91 GLU CG C 36.485 0.018 1 1049 91 91 GLU N N 119.977 0.050 1 1050 92 92 GLY H H 7.227 0.009 1 1051 92 92 GLY HA2 H 3.805 0.001 2 1052 92 92 GLY HA3 H 3.726 0.001 2 1053 92 92 GLY C C 173.269 0.004 1 1054 92 92 GLY CA C 45.198 0.007 1 1055 92 92 GLY N N 106.736 0.012 1 1056 93 93 PHE H H 7.971 0.002 1 1057 93 93 PHE HA H 4.804 0.005 1 1058 93 93 PHE HB2 H 3.156 0.004 2 1059 93 93 PHE HB3 H 2.939 0.005 2 1060 93 93 PHE HD1 H 7.297 0.010 3 1061 93 93 PHE HD2 H 7.297 0.010 3 1062 93 93 PHE HE1 H 7.344 0.001 3 1063 93 93 PHE HE2 H 7.344 0.001 3 1064 93 93 PHE CA C 56.125 0.004 1 1065 93 93 PHE CB C 38.950 0.005 1 1066 93 93 PHE CD1 C 132.132 0.073 3 1067 93 93 PHE CD2 C 132.132 0.073 3 1068 93 93 PHE CE1 C 131.376 0.017 3 1069 93 93 PHE CE2 C 131.376 0.017 3 1070 93 93 PHE N N 119.931 0.012 1 1071 94 94 PRO HA H 4.442 0.004 1 1072 94 94 PRO HB2 H 2.267 0.004 2 1073 94 94 PRO HB3 H 1.963 0.004 2 1074 94 94 PRO HG2 H 1.954 0.004 2 1075 94 94 PRO HG3 H 1.954 0.004 2 1076 94 94 PRO HD2 H 3.720 0.002 2 1077 94 94 PRO HD3 H 3.567 0.004 2 1078 94 94 PRO C C 176.751 0.010 1 1079 94 94 PRO CA C 63.685 0.010 1 1080 94 94 PRO CB C 31.926 0.039 1 1081 94 94 PRO CG C 27.432 0.010 1 1082 94 94 PRO CD C 50.739 0.010 1 1083 95 95 ASP H H 8.292 0.002 1 1084 95 95 ASP HA H 4.628 0.004 1 1085 95 95 ASP HB2 H 2.761 0.003 2 1086 95 95 ASP HB3 H 2.681 0.003 2 1087 95 95 ASP C C 176.305 0.050 1 1088 95 95 ASP CA C 54.471 0.050 1 1089 95 95 ASP CB C 41.252 0.050 1 1090 95 95 ASP N N 119.694 0.024 1 1091 96 96 LYS H H 8.146 0.003 1 1092 96 96 LYS HA H 4.371 0.004 1 1093 96 96 LYS HB2 H 1.928 0.004 2 1094 96 96 LYS HB3 H 1.801 0.004 2 1095 96 96 LYS HG2 H 1.476 0.004 2 1096 96 96 LYS HG3 H 1.476 0.004 2 1097 96 96 LYS HD2 H 1.712 0.004 2 1098 96 96 LYS HD3 H 1.712 0.004 2 1099 96 96 LYS HE2 H 3.026 0.004 2 1100 96 96 LYS HE3 H 3.026 0.004 2 1101 96 96 LYS C C 176.376 0.004 1 1102 96 96 LYS CA C 56.181 0.004 1 1103 96 96 LYS CB C 33.022 0.002 1 1104 96 96 LYS CG C 24.870 0.004 1 1105 96 96 LYS CD C 29.091 0.004 1 1106 96 96 LYS CE C 42.367 0.004 1 1107 96 96 LYS N N 120.816 0.029 1 1108 97 97 GLN H H 8.214 0.002 1 1109 97 97 GLN HA H 4.655 0.004 1 1110 97 97 GLN HB2 H 2.145 0.004 2 1111 97 97 GLN HB3 H 1.993 0.004 2 1112 97 97 GLN HG2 H 2.431 0.004 2 1113 97 97 GLN HG3 H 2.431 0.004 2 1114 97 97 GLN C C 174.003 0.004 1 1115 97 97 GLN CA C 53.840 0.004 1 1116 97 97 GLN CB C 29.100 0.004 1 1117 97 97 GLN CG C 33.749 0.004 1 1118 97 97 GLN N N 121.616 0.016 1 1119 98 98 PRO HA H 4.479 0.004 1 1120 98 98 PRO HB2 H 2.337 0.004 2 1121 98 98 PRO HB3 H 1.952 0.004 2 1122 98 98 PRO HG2 H 2.075 0.004 2 1123 98 98 PRO HG3 H 2.075 0.004 2 1124 98 98 PRO HD2 H 3.831 0.004 2 1125 98 98 PRO HD3 H 3.711 0.004 2 1126 98 98 PRO C C 176.809 0.004 1 1127 98 98 PRO CA C 63.202 0.004 1 1128 98 98 PRO CB C 32.136 0.004 1 1129 98 98 PRO CG C 27.559 0.004 1 1130 98 98 PRO CD C 50.810 0.004 1 1131 99 99 ARG H H 8.375 0.002 1 1132 99 99 ARG HA H 4.374 0.004 1 1133 99 99 ARG HB2 H 1.904 0.004 2 1134 99 99 ARG HB3 H 1.819 0.004 2 1135 99 99 ARG HG2 H 1.709 0.004 2 1136 99 99 ARG HG3 H 1.709 0.004 2 1137 99 99 ARG HD2 H 3.255 0.004 2 1138 99 99 ARG HD3 H 3.255 0.004 2 1139 99 99 ARG C C 176.236 0.004 1 1140 99 99 ARG CA C 56.075 0.004 1 1141 99 99 ARG CB C 31.116 0.001 1 1142 99 99 ARG CG C 27.246 0.004 1 1143 99 99 ARG CD C 43.534 0.004 1 1144 99 99 ARG N N 121.453 0.022 1 1145 100 100 LYS H H 8.338 0.003 1 1146 100 100 LYS HA H 4.373 0.001 1 1147 100 100 LYS HB2 H 1.903 0.001 2 1148 100 100 LYS HB3 H 1.809 0.004 2 1149 100 100 LYS HG2 H 1.501 0.004 2 1150 100 100 LYS HG3 H 1.501 0.004 2 1151 100 100 LYS HD2 H 1.753 0.004 2 1152 100 100 LYS HD3 H 1.753 0.004 2 1153 100 100 LYS HE2 H 3.065 0.004 2 1154 100 100 LYS HE3 H 3.065 0.004 2 1155 100 100 LYS C C 175.530 0.004 1 1156 100 100 LYS CA C 56.527 0.004 1 1157 100 100 LYS CB C 33.357 0.002 1 1158 100 100 LYS CG C 24.729 0.004 1 1159 100 100 LYS CD C 29.228 0.004 1 1160 100 100 LYS CE C 42.421 0.004 1 1161 100 100 LYS N N 123.598 0.020 1 1162 101 101 LYS H H 7.964 0.002 1 1163 101 101 LYS HA H 4.202 0.004 1 1164 101 101 LYS HB2 H 1.864 0.004 2 1165 101 101 LYS HB3 H 1.771 0.004 2 1166 101 101 LYS HG2 H 1.371 0.004 2 1167 101 101 LYS HG3 H 1.371 0.004 2 1168 101 101 LYS HD2 H 1.743 0.004 2 1169 101 101 LYS HD3 H 1.743 0.004 2 1170 101 101 LYS HE2 H 3.025 0.004 2 1171 101 101 LYS HE3 H 3.025 0.004 2 1172 101 101 LYS C C 181.219 0.004 1 1173 101 101 LYS CA C 57.951 0.004 1 1174 101 101 LYS CB C 33.913 0.004 1 1175 101 101 LYS CG C 24.937 0.004 1 1176 101 101 LYS CD C 29.399 0.004 1 1177 101 101 LYS CE C 42.449 0.004 1 1178 101 101 LYS N N 128.149 0.031 1 stop_ save_ save_S100A4_chain_B_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H filtered NOESY' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' '3D HNCO' '2D 1H-1H filtered TOCSY' 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 entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1897 1 GLN HA H 4.429 0.004 1 2 1897 1 GLN HB2 H 2.064 0.001 2 3 1897 1 GLN HB3 H 2.065 0.002 2 4 1897 1 GLN HG2 H 2.226 0.001 2 5 1897 1 GLN HG3 H 2.149 0.002 2 6 1897 1 GLN HE21 H 7.104 0.004 2 7 1897 1 GLN HE22 H 6.486 0.001 2 8 1898 2 ARG H H 8.222 0.003 1 9 1898 2 ARG HA H 4.338 0.004 1 10 1898 2 ARG HB2 H 1.973 0.004 2 11 1898 2 ARG HB3 H 1.934 0.004 2 12 1898 2 ARG HG2 H 1.758 0.002 2 13 1898 2 ARG HG3 H 1.758 0.002 2 14 1898 2 ARG HD2 H 3.298 0.004 2 15 1898 2 ARG HD3 H 3.298 0.004 2 16 1899 3 GLU H H 8.720 0.002 1 17 1899 3 GLU HB2 H 2.148 0.004 2 18 1899 3 GLU HB3 H 1.944 0.004 2 19 1899 3 GLU HG2 H 2.502 0.004 2 20 1899 3 GLU HG3 H 2.334 0.003 2 21 1900 4 LEU H H 9.146 0.003 1 22 1900 4 LEU HA H 4.196 0.003 1 23 1900 4 LEU HB2 H 1.602 0.006 2 24 1900 4 LEU HB3 H 2.078 0.004 2 25 1900 4 LEU HG H 2.162 0.004 1 26 1900 4 LEU HD1 H 0.959 0.003 2 27 1900 4 LEU HD2 H 1.092 0.002 2 28 1902 6 ASP HB2 H 2.829 0.002 2 29 1902 6 ASP HB3 H 2.882 0.004 2 30 1903 7 ALA H H 8.147 0.002 1 31 1903 7 ALA HA H 4.336 0.001 1 32 1903 7 ALA HB H 1.598 0.003 1 33 1904 8 THR H H 7.508 0.002 1 34 1904 8 THR HA H 4.682 0.004 1 35 1904 8 THR HB H 4.752 0.004 1 36 1904 8 THR HG2 H 1.487 0.002 1 37 1905 9 GLU H H 7.567 0.002 1 38 1905 9 GLU HA H 4.099 0.003 1 39 1905 9 GLU HB2 H 2.278 0.004 2 40 1905 9 GLU HB3 H 2.278 0.004 2 41 1905 9 GLU HG2 H 2.590 0.017 2 42 1905 9 GLU HG3 H 2.638 0.012 2 43 1906 10 THR H H 7.743 0.002 1 44 1906 10 THR HA H 4.655 0.004 1 45 1906 10 THR HB H 4.586 0.004 1 46 1906 10 THR HG2 H 1.305 0.001 1 47 1907 11 ALA H H 7.692 0.001 1 48 1907 11 ALA HA H 3.773 0.002 1 49 1907 11 ALA HB H 1.648 0.003 1 50 1908 12 ASP H H 8.913 0.002 1 51 1908 12 ASP HA H 4.453 0.004 1 52 1908 12 ASP HB2 H 2.930 0.001 2 53 1908 12 ASP HB3 H 2.828 0.001 2 54 1909 13 ALA H H 8.041 0.002 1 55 1909 13 ALA HA H 4.128 0.004 1 56 1909 13 ALA HB H 1.578 0.002 1 57 1910 14 MET H H 8.142 0.002 1 58 1910 14 MET HA H 4.253 0.003 1 59 1910 14 MET HB2 H 2.272 0.003 2 60 1910 14 MET HB3 H 2.559 0.001 2 61 1910 14 MET HG2 H 1.997 0.006 2 62 1910 14 MET HG3 H 1.997 0.006 2 63 1910 14 MET HE H 2.004 0.007 1 64 1911 15 ASN H H 9.005 0.002 1 65 1911 15 ASN HA H 4.247 0.002 1 66 1911 15 ASN HB2 H 3.158 0.003 2 67 1911 15 ASN HB3 H 2.699 0.002 2 68 1911 15 ASN HD21 H 7.829 0.006 2 69 1911 15 ASN HD22 H 7.435 0.002 2 70 1912 16 ARG H H 7.616 0.002 1 71 1912 16 ARG HA H 4.153 0.002 1 72 1912 16 ARG HB2 H 2.149 0.003 2 73 1912 16 ARG HB3 H 2.065 0.006 2 74 1912 16 ARG HG2 H 1.700 0.003 2 75 1912 16 ARG HG3 H 1.954 0.002 2 76 1912 16 ARG HD2 H 3.283 0.007 2 77 1912 16 ARG HD3 H 3.399 0.004 2 78 1913 17 GLU H H 7.814 0.001 1 79 1913 17 GLU HA H 4.247 0.004 1 80 1913 17 GLU HB2 H 2.316 0.001 2 81 1913 17 GLU HB3 H 2.318 0.003 2 82 1913 17 GLU HG2 H 2.505 0.003 2 83 1913 17 GLU HG3 H 2.564 0.002 2 84 1914 18 VAL H H 8.812 0.002 1 85 1914 18 VAL HA H 3.601 0.002 1 86 1914 18 VAL HB H 2.167 0.002 1 87 1914 18 VAL HG1 H 1.169 0.003 2 88 1914 18 VAL HG2 H 0.987 0.002 2 89 1915 19 SER H H 8.443 0.002 1 90 1915 19 SER HA H 4.171 0.001 1 91 1915 19 SER HB2 H 4.095 0.004 2 92 1915 19 SER HB3 H 4.030 0.004 2 93 1916 20 SER H H 7.852 0.004 1 94 1916 20 SER HA H 4.375 0.002 1 95 1916 20 SER HB2 H 4.095 0.004 2 96 1916 20 SER HB3 H 4.047 0.005 2 97 1917 21 LEU H H 8.142 0.002 1 98 1917 21 LEU HA H 4.263 0.003 1 99 1917 21 LEU HB2 H 1.642 0.004 2 100 1917 21 LEU HB3 H 1.983 0.003 2 101 1917 21 LEU HD1 H 1.186 0.002 2 102 1917 21 LEU HD2 H 1.018 0.005 2 103 1918 22 LYS H H 8.904 0.003 1 104 1918 22 LYS HA H 3.913 0.002 1 105 1918 22 LYS HB2 H 2.093 0.002 2 106 1918 22 LYS HB3 H 2.074 0.006 2 107 1918 22 LYS HG2 H 1.540 0.002 2 108 1918 22 LYS HG3 H 1.540 0.002 2 109 1918 22 LYS HD2 H 1.670 0.004 2 110 1918 22 LYS HD3 H 1.802 0.024 2 111 1918 22 LYS HE2 H 3.047 0.001 2 112 1918 22 LYS HE3 H 3.047 0.001 2 113 1919 23 ASN H H 7.484 0.002 1 114 1919 23 ASN HA H 4.583 0.001 1 115 1919 23 ASN HB2 H 2.953 0.003 2 116 1919 23 ASN HB3 H 3.000 0.002 2 117 1919 23 ASN HD21 H 7.655 0.001 2 118 1919 23 ASN HD22 H 7.038 0.001 2 119 1920 24 LYS H H 7.835 0.002 1 120 1920 24 LYS HA H 4.149 0.042 1 121 1920 24 LYS HB2 H 1.937 0.002 2 122 1920 24 LYS HB3 H 1.937 0.002 2 123 1920 24 LYS HG2 H 1.530 0.002 2 124 1920 24 LYS HG3 H 1.832 0.001 2 125 1921 25 LEU H H 8.307 0.002 1 126 1921 25 LEU HA H 4.247 0.003 1 127 1921 25 LEU HB2 H 1.995 0.009 2 128 1921 25 LEU HB3 H 1.690 0.005 2 129 1921 25 LEU HD1 H 0.931 0.003 2 130 1921 25 LEU HD2 H 0.900 0.007 2 131 1922 26 ARG H H 7.683 0.002 1 132 1922 26 ARG HA H 4.393 0.001 1 133 1922 26 ARG HB2 H 2.097 0.002 2 134 1922 26 ARG HB3 H 2.009 0.001 2 135 1922 26 ARG HG2 H 1.829 0.001 2 136 1922 26 ARG HG3 H 1.905 0.003 2 137 1922 26 ARG HD2 H 3.323 0.004 2 138 1922 26 ARG HD3 H 3.323 0.004 2 139 1923 27 ARG H H 7.619 0.003 1 140 1923 27 ARG HA H 4.418 0.012 1 141 1923 27 ARG HB2 H 1.955 0.001 2 142 1923 27 ARG HB3 H 2.058 0.029 2 143 1923 27 ARG HG2 H 1.790 0.001 2 144 1923 27 ARG HG3 H 1.832 0.003 2 145 1923 27 ARG HD2 H 3.304 0.004 2 146 1923 27 ARG HD3 H 3.304 0.004 2 147 1924 28 GLY H H 8.038 0.001 1 148 1924 28 GLY HA2 H 4.097 0.004 2 149 1924 28 GLY HA3 H 4.057 0.001 2 150 1925 29 ASP H H 8.253 0.004 1 151 1925 29 ASP HA H 4.576 0.004 1 152 1925 29 ASP HB2 H 2.696 0.004 2 153 1925 29 ASP HB3 H 2.696 0.004 2 154 1926 30 LEU H H 7.989 0.002 1 155 1926 30 LEU HA H 4.686 0.004 1 156 1926 30 LEU HB2 H 1.855 0.004 2 157 1926 30 LEU HB3 H 1.346 0.002 2 158 1926 30 LEU HG H 1.688 0.003 1 159 1926 30 LEU HD1 H 0.947 0.006 2 160 1926 30 LEU HD2 H 0.870 0.005 2 161 1927 31 PRO HA H 4.604 0.004 1 162 1927 31 PRO HB2 H 1.907 0.022 2 163 1927 31 PRO HB3 H 1.885 0.004 2 164 1927 31 PRO HG2 H 1.352 0.002 2 165 1927 31 PRO HG3 H 1.614 0.006 2 166 1927 31 PRO HD2 H 3.248 0.005 2 167 1927 31 PRO HD3 H 3.700 0.004 2 168 1928 32 PHE H H 7.041 0.004 1 169 1928 32 PHE HA H 5.320 0.002 1 170 1928 32 PHE HB2 H 3.085 0.008 2 171 1928 32 PHE HB3 H 3.028 0.005 2 172 1928 32 PHE HD1 H 7.298 0.006 3 173 1928 32 PHE HD2 H 7.298 0.006 3 174 1928 32 PHE HE1 H 7.291 0.004 3 175 1928 32 PHE HE2 H 7.291 0.004 3 176 1928 32 PHE HZ H 7.204 0.003 1 177 1929 33 VAL H H 8.583 0.005 1 178 1929 33 VAL HA H 4.422 0.004 1 179 1929 33 VAL HB H 2.000 0.009 1 180 1929 33 VAL HG1 H 0.884 0.004 2 181 1929 33 VAL HG2 H 0.786 0.002 2 182 1930 34 VAL H H 8.008 0.001 1 183 1930 34 VAL HA H 4.327 0.003 1 184 1930 34 VAL HB H 1.929 0.001 1 185 1930 34 VAL HG1 H 0.964 0.003 2 186 1930 34 VAL HG2 H 1.028 0.003 2 187 1933 37 ARG H H 8.126 0.001 1 188 1933 37 ARG HA H 4.280 0.003 1 189 1933 37 ARG HB2 H 1.741 0.003 2 190 1933 37 ARG HB3 H 1.787 0.003 2 191 1933 37 ARG HG2 H 1.538 0.003 2 192 1933 37 ARG HG3 H 1.538 0.003 2 193 1934 38 MET HE H 2.148 0.003 1 194 1935 39 ALA H H 8.137 0.004 1 195 1935 39 ALA HA H 4.275 0.003 1 196 1935 39 ALA HB H 1.384 0.003 1 stop_ save_