data_4105 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Resonance Assignments for Reduced Calcium-Bound S100B from Rat ; _BMRB_accession_number 4105 _BMRB_flat_file_name bmr4105.str _Entry_type original _Submission_date 1998-02-03 _Accession_date 1998-02-03 _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 Drohat Alexander C. . 2 Baldisseri Donna M. . 3 Rustandi Richard R. . 4 Weber David J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 533 "13C chemical shifts" 314 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-03-22 original author . stop_ _Original_release_date 1999-03-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Drohat, A. C., Baldisseri, D. M., Rustandi, R. R., and Weber, D. J., "Solution Structure of Calcium-Bound S100B(Beta Beta) as Determined by Nuclear Magnetic Resonance Spectroscopy," Biochemistry 37, 1951-1960 (1998). ; _Citation_title ; Solution Structure of Calcium-Bound S100B(Beta Beta) as Determined by Nuclear Magnetic Resonance Spectroscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 98153156 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Drohat Alexander C. . 2 Baldisseri Donna M. . 3 Rustandi Richard R. . 4 Weber David J. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 37 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1951 _Page_last 1960 _Year 1998 _Details . loop_ _Keyword 'calcium binding protein' dimer EF-hand S100 S-100 S100B S100beta 'S100 protein' stop_ save_ ################################## # Molecular system description # ################################## save_system_S100B _Saveframe_category molecular_system _Mol_system_name S100B _Abbreviation_common S100B _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label S100B_subunit_1 $S100B S100B-subunit_2 $S100B Ca2+_1 $entity_CA Ca2+_2 $entity_CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 S100B_subunit_1 stop_ _Database_query_date . _Details 'calcium-bound' save_ ######################## # Monomeric polymers # ######################## save_S100B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100B _Abbreviation_common S100B _Molecular_mass 21000 _Mol_thiol_state . _Details ; Samples of uniformly 15N-S100B and uniformly 15N,13C-S100B were used. Also, a sample of 1:1 unlabeled-S100B:uniformly-15N,13C-labeled-S100B was used for isotopic filtering experiments to detect intermolecular NOEs between the two subunits (see main ref.). ; ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; MSELEKAMVALIDVFHQYSG REGDKHKLKKSELKELINNE LSHFLEEIKEQEVVDKVMET LDEDGDGECDFQEFMAFVSM VTTACHEFFEHE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 SER 3 2 GLU 4 3 LEU 5 4 GLU 6 5 LYS 7 6 ALA 8 7 MET 9 8 VAL 10 9 ALA 11 10 LEU 12 11 ILE 13 12 ASP 14 13 VAL 15 14 PHE 16 15 HIS 17 16 GLN 18 17 TYR 19 18 SER 20 19 GLY 21 20 ARG 22 21 GLU 23 22 GLY 24 23 ASP 25 24 LYS 26 25 HIS 27 26 LYS 28 27 LEU 29 28 LYS 30 29 LYS 31 30 SER 32 31 GLU 33 32 LEU 34 33 LYS 35 34 GLU 36 35 LEU 37 36 ILE 38 37 ASN 39 38 ASN 40 39 GLU 41 40 LEU 42 41 SER 43 42 HIS 44 43 PHE 45 44 LEU 46 45 GLU 47 46 GLU 48 47 ILE 49 48 LYS 50 49 GLU 51 50 GLN 52 51 GLU 53 52 VAL 54 53 VAL 55 54 ASP 56 55 LYS 57 56 VAL 58 57 MET 59 58 GLU 60 59 THR 61 60 LEU 62 61 ASP 63 62 GLU 64 63 ASP 65 64 GLY 66 65 ASP 67 66 GLY 68 67 GLU 69 68 CYS 70 69 ASP 71 70 PHE 72 71 GLN 73 72 GLU 74 73 PHE 75 74 MET 76 75 ALA 77 76 PHE 78 77 VAL 79 78 SER 80 79 MET 81 80 VAL 82 81 THR 83 82 THR 84 83 ALA 85 84 CYS 86 85 HIS 87 86 GLU 88 87 PHE 89 88 PHE 90 89 GLU 91 90 HIS 92 91 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15923 "rat S100B" 98.91 91 100.00 100.00 2.70e-56 BMRB 4001 S100beta 100.00 92 100.00 100.00 4.46e-57 BMRB 4099 "S100B beta" 98.91 91 100.00 100.00 2.70e-56 BMRB 4702 "S100B beta" 98.91 91 100.00 100.00 2.70e-56 PDB 1B4C "Solution Structure Of Rat Apo-S100b Using Dipolar Couplings" 100.00 92 100.00 100.00 4.46e-57 PDB 1DT7 "Solution Structure Of The C-Terminal Negative Regulatory Domain Of P53 In A Complex With Ca2+-Bound S100b(Bb)" 100.00 92 100.00 100.00 4.46e-57 PDB 1MQ1 "Ca2+-S100b-Trtk-12 Complex" 98.91 91 97.80 98.90 3.31e-55 PDB 1MWN "Solution Nmr Structure Of S100b Bound To The High-Affinity Target Peptide Trtk-12" 100.00 92 100.00 100.00 4.46e-57 PDB 1QLK "Solution Structure Of Ca(2+)-Loaded Rat S100b (Betabeta) Nmr, 20 Structures" 100.00 92 100.00 100.00 4.46e-57 PDB 1SYM "3-D Solution Structure Of Reduced Apo-S100b From Rat, Nmr, 20 Structures" 100.00 92 100.00 100.00 4.46e-57 PDB 1UWO "Calcium Form Of Human S100b, Nmr, 20 Structures" 98.91 91 97.80 98.90 3.31e-55 PDB 1XYD "Nmr Solution Structure Of Rat Zinc-Calcium-S100b, 20 Structures" 100.00 92 100.00 100.00 4.46e-57 PDB 2H61 "X-ray Structure Of Human Ca2+-loaded S100b" 100.00 92 97.83 98.91 4.50e-56 PDB 2K7O "Ca2+-s100b, Refined With Rdcs" 98.91 91 100.00 100.00 2.70e-56 PDB 2M49 "Structural Insights Into Human S100b And Basic Fibroblast Growth Factor (fgf2) Interaction" 98.91 91 97.80 98.90 3.31e-55 PDB 2PRU "Nmr Structure Of Human Apos100b At 10c" 98.91 91 97.80 98.90 3.31e-55 PDB 3CZT "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 9" 100.00 92 97.83 98.91 4.50e-56 PDB 3D0Y "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 6.5" 100.00 92 97.83 98.91 4.50e-56 PDB 3D10 "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 10.0" 100.00 92 97.83 98.91 4.50e-56 PDB 3HCM "Crystal Structure Of Human S100b In Complex With S45" 100.00 92 97.83 98.91 4.50e-56 PDB 4XYN "X-ray Structure Of Ca(2+)-s100b With Human Rage-derived W61 Peptide" 100.00 92 97.83 98.91 4.50e-56 PDB 5CSF "S100b-rsk1 Crystal Structure A" 100.00 95 97.83 98.91 5.98e-56 PDB 5CSI "S100b-rsk1 Crystal Structure A'" 100.00 95 97.83 98.91 5.98e-56 PDB 5CSJ "S100b-rsk1 Crystal Structure B" 100.00 95 97.83 98.91 5.98e-56 PDB 5CSN "S100b-rsk1 Crystal Structure C" 100.00 95 97.83 98.91 5.98e-56 DBJ BAB43945 "S100B [Cricetulus griseus]" 100.00 92 97.83 98.91 4.96e-56 DBJ BAE22214 "unnamed protein product [Mus musculus]" 100.00 92 98.91 100.00 1.26e-56 DBJ BAE22413 "unnamed protein product [Mus musculus]" 100.00 92 98.91 100.00 1.26e-56 DBJ BAE36647 "unnamed protein product [Mus musculus]" 100.00 92 98.91 100.00 1.26e-56 DBJ BAE88979 "unnamed protein product [Macaca fascicularis]" 100.00 92 97.83 98.91 4.55e-56 EMBL CAA25567 "unnamed protein product [Rattus norvegicus]" 100.00 92 100.00 100.00 4.46e-57 EMBL CAG46920 "S100B [Homo sapiens]" 100.00 92 97.83 98.91 4.50e-56 GB AAA03075 "S100 beta protein [Mus musculus domesticus]" 100.00 92 98.91 100.00 1.26e-56 GB AAA42096 "S100 protein [Rattus norvegicus]" 100.00 92 100.00 100.00 4.46e-57 GB AAA60367 "S100 protein beta subunit [Homo sapiens]" 100.00 92 97.83 98.91 4.50e-56 GB AAH01766 "S100 calcium binding protein B [Homo sapiens]" 100.00 92 97.83 98.91 4.50e-56 GB AAH61178 "S100 protein, beta polypeptide, neural [Mus musculus]" 100.00 92 98.91 100.00 1.26e-56 PRF 2003367B "S-100 protein:SUBUNIT=beta" 100.00 92 97.83 98.91 4.50e-56 REF NP_001076199 "protein S100-B [Oryctolagus cuniculus]" 100.00 92 97.83 98.91 4.50e-56 REF NP_001233735 "protein S100-B [Cricetulus griseus]" 100.00 92 97.83 98.91 4.96e-56 REF NP_001247455 "protein S100-B [Macaca mulatta]" 100.00 92 97.83 98.91 4.55e-56 REF NP_001270589 "uncharacterized protein LOC101925200 [Macaca fascicularis]" 100.00 92 97.83 98.91 4.55e-56 REF NP_006263 "protein S100-B [Homo sapiens]" 100.00 92 97.83 98.91 4.50e-56 SP P04271 "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" 100.00 92 97.83 98.91 4.50e-56 SP P04631 "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" 100.00 92 100.00 100.00 4.46e-57 SP P50114 "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" 100.00 92 98.91 100.00 1.26e-56 SP Q6YNR6 "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" 100.00 92 97.83 98.91 4.50e-56 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S100B rat 10116 Eukaryota Metazoa Rattus norvegicus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $S100B 'recombinant technology' 'E. coli' Escherichia coli HMS174(DE3) plasmid pET11b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $S100B 1.5 mM . . [U-15N] calcium_chloride 6.1 mM . . . EDTA 0.1 mM . . . sodium_azide 0.34 mM . . . dithiothreitol 5 mM . . . d11-Tris-HCl . mM 6 10 . sodium_chloride . mM 17 20 . D2O . % 5 100 . stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $S100B 1.5 mM . . [U-13C;U-15N] calcium_chloride 6.1 mM . . . EDTA 0.1 mM . . . sodium_azide 0.34 mM . . . dithiothreitol 5 mM . . . d11-Tris-HCl . mM 6 10 . sodium_chloride . mM 17 20 . D2O . % 5 100 . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 25.0 . mM pH 6.5 . na temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Saveframe_category chemical_shift_reference _Details . 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_chemical_shift_assignment_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one $sample_two stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name S100B_subunit_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 2 SER H H 9.87 0.03 1 2 . 2 SER N N 122.2 0.1 1 3 . 2 SER HA H 4.71 0.03 1 4 . 2 SER CA C 57.6 0.4 1 5 . 2 SER HB2 H 4.23 0.03 2 6 . 2 SER HB3 H 4.96 0.03 2 7 . 3 GLU H H 9.23 0.03 1 8 . 3 GLU N N 120.5 0.1 1 9 . 3 GLU HA H 4.11 0.03 1 10 . 3 GLU CA C 59.8 0.4 1 11 . 3 GLU HB2 H 2.16 0.03 1 12 . 3 GLU HB3 H 2.16 0.03 1 13 . 3 GLU CB C 29.2 0.4 1 14 . 3 GLU HG2 H 2.5 0.03 1 15 . 3 GLU HG3 H 2.5 0.03 1 16 . 3 GLU CG C 36.5 0.4 1 17 . 4 LEU H H 8.68 0.03 1 18 . 4 LEU N N 120.5 0.1 1 19 . 4 LEU HA H 4.17 0.03 1 20 . 4 LEU CA C 58.2 0.4 1 21 . 4 LEU HB2 H 1.8 0.03 2 22 . 4 LEU HB3 H 2.08 0.03 2 23 . 4 LEU CB C 42.6 0.4 1 24 . 4 LEU HG H 1.79 0.03 1 25 . 4 LEU CG C 27.1 0.4 1 26 . 4 LEU HD1 H 1.12 0.03 2 27 . 4 LEU CD1 C 24.5 0.4 2 28 . 4 LEU HD2 H 0.97 0.03 2 29 . 4 LEU CD2 C 26.8 0.4 2 30 . 5 GLU H H 8.19 0.03 1 31 . 5 GLU N N 120.2 0.1 1 32 . 5 GLU HA H 3.93 0.03 1 33 . 5 GLU CA C 59.8 0.4 1 34 . 5 GLU HB2 H 2.32 0.03 1 35 . 5 GLU HB3 H 2.32 0.03 1 36 . 5 GLU CB C 29.8 0.4 1 37 . 5 GLU HG2 H 2.85 0.03 1 38 . 5 GLU HG3 H 2.85 0.03 1 39 . 5 GLU CG C 38.00 0.4 1 40 . 6 LYS H H 8.7 0.03 1 41 . 6 LYS N N 117.5 0.1 1 42 . 6 LYS HA H 3.91 0.03 1 43 . 6 LYS CA C 60.1 0.4 1 44 . 6 LYS HB2 H 1.9 0.03 1 45 . 6 LYS HB3 H 1.9 0.03 1 46 . 6 LYS CB C 32.9 0.4 1 47 . 6 LYS HG2 H 1.42 0.03 2 48 . 6 LYS HG3 H 1.68 0.03 2 49 . 6 LYS CG C 26.4 0.4 1 50 . 6 LYS HD2 H 1.68 0.03 1 51 . 6 LYS HD3 H 1.68 0.03 1 52 . 6 LYS CD C 29.8 0.4 1 53 . 6 LYS HE2 H 2.92 0.03 1 54 . 6 LYS HE3 H 2.92 0.03 1 55 . 6 LYS CE C 41.8 0.4 1 56 . 7 ALA H H 7.95 0.03 1 57 . 7 ALA N N 124.2 0.1 1 58 . 7 ALA HA H 4.25 0.03 1 59 . 7 ALA CA C 55.4 0.4 1 60 . 7 ALA HB H 1.73 0.03 1 61 . 7 ALA CB C 18.2 0.4 1 62 . 8 MET H H 8.02 0.03 1 63 . 8 MET N N 117.5 0.1 1 64 . 8 MET HA H 3.91 0.03 1 65 . 8 MET CA C 60.7 0.4 1 66 . 8 MET HB2 H 2.11 0.03 2 67 . 8 MET HB3 H 2.46 0.03 2 68 . 8 MET CB C 33.2 0.4 1 69 . 8 MET HG2 H 2.44 0.03 2 70 . 8 MET HG3 H 2.77 0.03 2 71 . 8 MET CG C 32.00 0.4 1 72 . 8 MET HE H 1.73 0.03 1 73 . 8 MET CE C 17.00 0.4 1 74 . 9 VAL H H 8.06 0.03 1 75 . 9 VAL N N 117.6 0.1 1 76 . 9 VAL HA H 3.54 0.03 1 77 . 9 VAL CA C 67.00 0.4 1 78 . 9 VAL HB H 2.15 0.03 1 79 . 9 VAL CB C 31.7 0.4 1 80 . 9 VAL HG1 H 0.96 0.03 1 81 . 9 VAL CG1 C 21.5 0.4 1 82 . 9 VAL HG2 H 1.09 0.03 1 83 . 9 VAL CG2 C 23.4 0.4 1 84 . 10 ALA H H 8.07 0.03 1 85 . 10 ALA N N 123.4 0.1 1 86 . 10 ALA HA H 4.33 0.03 1 87 . 10 ALA CA C 55.7 0.4 1 88 . 10 ALA HB H 1.61 0.03 1 89 . 10 ALA CB C 18.5 0.4 1 90 . 11 LEU H H 7.99 0.03 1 91 . 11 LEU N N 117.7 0.1 1 92 . 11 LEU HA H 4.08 0.03 1 93 . 11 LEU CA C 58.9 0.4 1 94 . 11 LEU HB2 H 1.6 0.03 2 95 . 11 LEU HB3 H 2.54 0.03 2 96 . 11 LEU CB C 42.3 0.4 1 97 . 11 LEU HG H 2.32 0.03 1 98 . 11 LEU CG C 26.4 0.4 1 99 . 11 LEU HD1 H 0.88 0.03 2 100 . 11 LEU CD1 C 26.00 0.4 2 101 . 11 LEU HD2 H 0.88 0.03 2 102 . 11 LEU CD2 C 24.5 0.4 2 103 . 12 ILE H H 7.44 0.03 1 104 . 12 ILE N N 118.4 0.1 1 105 . 12 ILE HA H 3.63 0.03 1 106 . 12 ILE CA C 65.7 0.4 1 107 . 12 ILE HB H 1.96 0.03 1 108 . 12 ILE CB C 38.9 0.4 1 109 . 12 ILE HG12 H 0.52 0.03 2 110 . 12 ILE HG13 H 1.83 0.03 2 111 . 12 ILE CG1 C 29.4 0.4 1 112 . 12 ILE HG2 H 0.73 0.03 1 113 . 12 ILE CG2 C 17.8 0.4 1 114 . 12 ILE HD1 H 0.64 0.03 1 115 . 12 ILE CD1 C 13.6 0.4 1 116 . 13 ASP H H 8.82 0.03 1 117 . 13 ASP N N 121.9 0.1 1 118 . 13 ASP HA H 4.52 0.03 1 119 . 13 ASP CA C 57.9 0.3 1 120 . 13 ASP HB2 H 2.79 0.03 2 121 . 13 ASP HB3 H 2.9 0.03 2 122 . 13 ASP CB C 41.00 0.4 1 123 . 14 VAL H H 8.98 0.03 1 124 . 14 VAL N N 121.2 0.1 1 125 . 14 VAL HA H 3.95 0.03 1 126 . 14 VAL CA C 66.7 0.4 1 127 . 14 VAL HB H 2.32 0.03 1 128 . 14 VAL CB C 31.4 0.4 1 129 . 14 VAL HG1 H 1.27 0.03 1 130 . 14 VAL CG1 C 21.9 0.4 1 131 . 14 VAL HG2 H 1.27 0.03 1 132 . 14 VAL CG2 C 23.4 0.4 1 133 . 15 PHE H H 7.85 0.03 1 134 . 15 PHE N N 120.1 0.1 1 135 . 15 PHE HA H 3.51 0.01 1 136 . 15 PHE CA C 63.2 0.4 1 137 . 15 PHE HB2 H 2.76 0.03 2 138 . 15 PHE HB3 H 3.14 0.03 2 139 . 15 PHE CB C 39.2 0.4 1 140 . 15 PHE HD1 H 6.05 0.03 1 141 . 15 PHE HD2 H 6.05 0.03 1 142 . 15 PHE CD1 C 130.9 0.4 1 143 . 15 PHE CD2 C 130.9 0.4 1 144 . 15 PHE HE1 H 6.97 0.03 1 145 . 15 PHE HE2 H 6.97 0.03 1 146 . 15 PHE CE1 C 130.9 0.4 1 147 . 15 PHE CE2 C 130.9 0.4 1 148 . 15 PHE HZ H 7.37 0.03 1 149 . 15 PHE CZ C 129.00 0.4 1 150 . 16 HIS H H 8.19 0.03 1 151 . 16 HIS N N 116.8 0.1 1 152 . 16 HIS HA H 4.88 0.03 1 153 . 16 HIS CA C 58.5 0.4 1 154 . 16 HIS HB2 H 3.24 0.03 1 155 . 16 HIS HB3 H 3.24 0.03 1 156 . 16 HIS CB C 28.9 0.4 1 157 . 17 GLN H H 8.35 0.03 1 158 . 17 GLN N N 122.5 0.1 1 159 . 17 GLN HA H 3.93 0.03 1 160 . 17 GLN CA C 58.9 0.4 1 161 . 17 GLN HB2 H 2.09 0.03 2 162 . 17 GLN HB3 H 2.33 0.03 2 163 . 17 GLN CB C 28.2 0.4 1 164 . 17 GLN HG2 H 2.09 0.03 2 165 . 17 GLN HG3 H 2.36 0.03 2 166 . 17 GLN CG C 33.5 0.4 1 167 . 18 TYR H H 7.24 0.03 1 168 . 18 TYR N N 116.00 0.1 1 169 . 18 TYR HA H 4.07 0.03 1 170 . 18 TYR CA C 61.00 0.4 1 171 . 18 TYR HB2 H 2.46 0.03 2 172 . 18 TYR HB3 H 2.65 0.03 2 173 . 18 TYR CB C 40.4 0.4 1 174 . 18 TYR HD1 H 7.35 0.03 1 175 . 18 TYR HD2 H 7.35 0.03 1 176 . 18 TYR CD1 C 131.00 0.4 1 177 . 18 TYR CD2 C 131.00 0.4 1 178 . 18 TYR HE1 H 6.71 0.03 1 179 . 18 TYR HE2 H 6.71 0.03 1 180 . 18 TYR CE1 C 117.8 0.4 1 181 . 18 TYR CE2 C 117.8 0.4 1 182 . 19 SER H H 9.01 0.03 1 183 . 19 SER N N 115.8 0.1 1 184 . 19 SER HA H 3.62 0.03 1 185 . 19 SER CA C 61.7 0.4 1 186 . 19 SER HB2 H 2.27 0.03 2 187 . 19 SER HB3 H 3.1 0.03 2 188 . 19 SER CB C 61.00 0.4 1 189 . 20 GLY H H 7.64 0.03 1 190 . 20 GLY N N 110.6 0.1 1 191 . 20 GLY HA2 H 3.87 0.03 2 192 . 20 GLY HA3 H 4.04 0.03 2 193 . 20 GLY CA C 45.7 0.4 1 194 . 21 ARG H H 7.1 0.03 1 195 . 21 ARG N N 121.5 0.1 1 196 . 21 ARG HA H 3.95 0.03 1 197 . 21 ARG CA C 59.8 0.4 1 198 . 21 ARG HB2 H 1.98 0.03 2 199 . 21 ARG HB3 H 2.14 0.03 2 200 . 21 ARG CB C 31.00 0.4 1 201 . 21 ARG HG2 H 1.64 0.03 2 202 . 21 ARG HG3 H 1.83 0.03 2 203 . 21 ARG CG C 28.1 0.4 1 204 . 21 ARG HD2 H 3.27 0.03 1 205 . 21 ARG HD3 H 3.27 0.03 1 206 . 21 ARG CD C 44.00 0.4 1 207 . 22 GLU H H 9.4 0.03 1 208 . 22 GLU N N 116.7 0.1 1 209 . 22 GLU HA H 4.63 0.03 1 210 . 22 GLU CA C 54.9 0.4 1 211 . 22 GLU HB2 H 2.02 0.03 2 212 . 22 GLU HB3 H 2.16 0.03 2 213 . 22 GLU CB C 30.9 0.4 1 214 . 22 GLU HG2 H 2.03 0.03 2 215 . 22 GLU HG3 H 2.18 0.03 2 216 . 22 GLU CG C 36.4 0.4 1 217 . 25 LYS HA H 4.37 0.03 1 218 . 25 LYS CA C 57.9 0.4 1 219 . 25 LYS HB2 H 1.57 0.03 2 220 . 25 LYS HB3 H 1.76 0.03 2 221 . 25 LYS CB C 31.7 0.4 1 222 . 25 LYS HG2 H 1.33 0.03 1 223 . 25 LYS HG3 H 1.33 0.03 1 224 . 25 LYS CG C 25.1 0.4 1 225 . 25 LYS HD2 H 1.64 0.03 1 226 . 25 LYS HD3 H 1.64 0.03 1 227 . 25 LYS CD C 28.9 0.4 1 228 . 25 LYS HE2 H 2.98 0.03 1 229 . 25 LYS HE3 H 2.98 0.03 1 230 . 26 HIS H H 9.48 0.03 1 231 . 26 HIS N N 118.9 0.1 1 232 . 26 HIS HA H 4.9 0.03 1 233 . 26 HIS CA C 55.4 0.4 1 234 . 26 HIS HB2 H 3.29 0.03 1 235 . 26 HIS HB3 H 3.67 0.03 1 236 . 26 HIS CB C 30.7 0.4 1 237 . 27 LYS H H 7.07 0.03 1 238 . 27 LYS N N 115.3 0.1 1 239 . 27 LYS HA H 5.1 0.03 1 240 . 27 LYS CA C 55.4 0.4 1 241 . 27 LYS HB2 H 1.62 0.03 2 242 . 27 LYS HB3 H 1.7 0.03 2 243 . 27 LYS CB C 39.2 0.4 1 244 . 27 LYS HG2 H 1.21 0.03 2 245 . 27 LYS HG3 H 1.35 0.03 2 246 . 27 LYS CG C 26.00 0.4 1 247 . 27 LYS HD2 H 1.44 0.03 1 248 . 27 LYS HD3 H 1.44 0.03 1 249 . 27 LYS CD C 29.8 0.4 1 250 . 27 LYS HE2 H 2.98 0.03 1 251 . 27 LYS HE3 H 2.98 0.03 1 252 . 27 LYS CE C 42.5 0.4 1 253 . 28 LEU H H 9.53 0.03 1 254 . 28 LEU N N 126.3 0.1 1 255 . 28 LEU HA H 5.08 0.03 1 256 . 28 LEU CA C 52.6 0.4 1 257 . 28 LEU HB2 H 1.2 0.03 2 258 . 28 LEU HB3 H 2.00 0.03 2 259 . 28 LEU CB C 43.9 0.4 1 260 . 28 LEU HG H 1.23 0.03 1 261 . 28 LEU CG C 25.6 0.4 1 262 . 28 LEU HD1 H 0.28 0.03 2 263 . 28 LEU CD1 C 24.9 0.4 2 264 . 28 LEU HD2 H 0.74 0.03 2 265 . 28 LEU CD2 C 28.00 0.4 2 266 . 29 LYS H H 9.72 0.03 1 267 . 29 LYS N N 124.8 0.1 1 268 . 29 LYS HA H 4.64 0.03 1 269 . 29 LYS CA C 55.1 0.4 1 270 . 29 LYS HB2 H 1.95 0.03 1 271 . 29 LYS HB3 H 1.95 0.03 1 272 . 29 LYS CB C 33.2 0.4 1 273 . 29 LYS HG2 H 1.58 0.03 1 274 . 29 LYS HG3 H 1.58 0.03 1 275 . 29 LYS CG C 24.1 0.4 1 276 . 29 LYS HD2 H 1.6 0.03 1 277 . 29 LYS HD3 H 1.6 0.03 1 278 . 29 LYS CD C 29.6 0.4 1 279 . 29 LYS HE2 H 2.91 0.03 2 280 . 29 LYS HE3 H 3.03 0.03 2 281 . 29 LYS CE C 41.4 0.4 1 282 . 30 LYS H H 9.03 0.03 1 283 . 30 LYS N N 122.3 0.1 1 284 . 30 LYS HA H 3.65 0.03 1 285 . 30 LYS CA C 62.6 0.4 1 286 . 30 LYS HB2 H 1.79 0.03 2 287 . 30 LYS HB3 H 1.95 0.03 2 288 . 30 LYS CB C 32.3 0.4 1 289 . 30 LYS HG2 H 1.6 0.03 1 290 . 30 LYS HG3 H 1.6 0.03 1 291 . 30 LYS CG C 24.1 0.4 1 292 . 30 LYS HD2 H 1.23 0.03 2 293 . 30 LYS HD3 H 1.79 0.03 2 294 . 30 LYS CD C 27.9 0.4 1 295 . 30 LYS HE2 H 2.93 0.03 2 296 . 30 LYS HE3 H 3.12 0.03 2 297 . 30 LYS CE C 41.8 0.4 1 298 . 31 SER H H 8.09 0.03 1 299 . 31 SER N N 111.3 0.1 1 300 . 31 SER HA H 4.06 0.03 1 301 . 31 SER CA C 61.4 0.4 1 302 . 31 SER HB2 H 4.06 0.03 1 303 . 31 SER HB3 H 4.06 0.03 1 304 . 31 SER CB C 61.4 0.4 1 305 . 32 GLU H H 6.59 0.03 1 306 . 32 GLU N N 123.8 0.1 1 307 . 32 GLU HA H 4.22 0.03 1 308 . 32 GLU CA C 58.9 0.4 1 309 . 32 GLU HB2 H 2.03 0.03 2 310 . 32 GLU HB3 H 2.31 0.03 2 311 . 32 GLU CB C 31.4 0.4 1 312 . 32 GLU HG2 H 2.31 0.03 2 313 . 32 GLU HG3 H 2.44 0.03 2 314 . 32 GLU CG C 36.9 0.4 1 315 . 33 LEU H H 8.45 0.03 1 316 . 33 LEU N N 120.4 0.1 1 317 . 33 LEU HA H 3.92 0.03 1 318 . 33 LEU CA C 57.6 0.4 1 319 . 33 LEU HB2 H 1.19 0.03 2 320 . 33 LEU HB3 H 1.89 0.03 2 321 . 33 LEU CB C 42.00 0.4 1 322 . 33 LEU HG H 1.37 0.03 1 323 . 33 LEU CG C 27.1 0.4 1 324 . 33 LEU HD1 H 0.63 0.03 1 325 . 33 LEU CD1 C 22.3 0.4 2 326 . 33 LEU HD2 H 0.63 0.03 1 327 . 33 LEU CD2 C 26.4 0.4 2 328 . 34 LYS H H 8.31 0.03 1 329 . 34 LYS N N 118.7 0.1 1 330 . 34 LYS HA H 3.63 0.03 1 331 . 34 LYS CA C 60.4 0.4 1 332 . 34 LYS HB2 H 1.8 0.03 2 333 . 34 LYS HB3 H 1.96 0.03 2 334 . 34 LYS CB C 32.6 0.4 1 335 . 34 LYS HG2 H 1.29 0.03 2 336 . 34 LYS HG3 H 1.33 0.03 2 337 . 34 LYS CG C 24.9 0.4 1 338 . 34 LYS HD2 H 1.6 0.03 1 339 . 34 LYS HD3 H 1.6 0.03 1 340 . 34 LYS CD C 29.8 0.4 1 341 . 34 LYS HE2 H 2.87 0.03 1 342 . 34 LYS HE3 H 2.87 0.03 1 343 . 34 LYS CE C 42.1 0.4 1 344 . 35 GLU H H 7.27 0.03 1 345 . 35 GLU N N 116.6 0.1 1 346 . 35 GLU HA H 4.02 0.03 1 347 . 35 GLU CA C 59.5 0.4 1 348 . 35 GLU HB2 H 2.28 0.03 1 349 . 35 GLU HB3 H 2.28 0.03 1 350 . 35 GLU CB C 29.5 0.4 1 351 . 35 GLU HG2 H 2.49 0.03 2 352 . 35 GLU HG3 H 2.56 0.03 2 353 . 35 GLU CG C 36.5 0.4 1 354 . 36 LEU H H 7.88 0.03 1 355 . 36 LEU N N 123.6 0.1 1 356 . 36 LEU HA H 2.62 0.03 1 357 . 36 LEU CA C 59.8 0.4 1 358 . 36 LEU HB2 H 0.99 0.03 2 359 . 36 LEU HB3 H 1.59 0.03 2 360 . 36 LEU CB C 42.00 0.4 1 361 . 36 LEU HG H 1.02 0.03 1 362 . 36 LEU CG C 28.00 0.4 1 363 . 36 LEU HD1 H 0.64 0.03 2 364 . 36 LEU CD1 C 27.5 0.4 2 365 . 36 LEU HD2 H 0.75 0.03 2 366 . 36 LEU CD2 C 24.5 0.4 2 367 . 37 ILE H H 8.4 0.03 1 368 . 37 ILE N N 121.2 0.1 1 369 . 37 ILE HA H 3.37 0.03 1 370 . 37 ILE CA C 66.4 0.4 1 371 . 37 ILE HB H 1.78 0.03 1 372 . 37 ILE CB C 38.5 0.4 1 373 . 37 ILE HG12 H 0.99 0.03 2 374 . 37 ILE HG13 H 1.85 0.03 2 375 . 37 ILE CG1 C 30.1 0.4 1 376 . 37 ILE HG2 H 0.93 0.03 1 377 . 37 ILE CG2 C 17.00 0.4 1 378 . 37 ILE HD1 H 0.69 0.03 1 379 . 37 ILE CD1 C 14.00 0.4 1 380 . 38 ASN H H 8.26 0.03 1 381 . 38 ASN N N 117.9 0.1 1 382 . 38 ASN HA H 4.52 0.03 1 383 . 38 ASN CA C 55.1 0.4 1 384 . 38 ASN HB2 H 2.79 0.03 1 385 . 38 ASN HB3 H 2.79 0.03 1 386 . 38 ASN CB C 37.6 0.4 1 387 . 38 ASN HD21 H 7.09 0.03 2 388 . 38 ASN HD22 H 7.45 0.03 2 389 . 38 ASN ND2 N 107.5 0.1 1 390 . 39 ASN H H 8.17 0.03 1 391 . 39 ASN N N 114.8 0.1 1 392 . 39 ASN HA H 4.82 0.03 1 393 . 39 ASN CA C 55.1 0.4 1 394 . 39 ASN HB2 H 2.79 0.03 2 395 . 39 ASN HB3 H 3.24 0.03 2 396 . 39 ASN CB C 40.7 0.4 1 397 . 39 ASN HD21 H 7.12 0.03 2 398 . 39 ASN HD22 H 7.99 0.03 2 399 . 39 ASN ND2 N 114.00 0.1 1 400 . 40 GLU H H 8.49 0.03 1 401 . 40 GLU N N 114.00 0.1 1 402 . 40 GLU HA H 5.07 0.03 1 403 . 40 GLU CA C 55.1 0.4 1 404 . 40 GLU HB2 H 1.87 0.03 2 405 . 40 GLU HB3 H 2.53 0.03 2 406 . 40 GLU CB C 31.00 0.4 1 407 . 40 GLU HG2 H 2.32 0.03 2 408 . 40 GLU HG3 H 2.42 0.03 2 409 . 40 GLU CG C 34.6 0.4 1 410 . 41 LEU H H 7.59 0.03 1 411 . 41 LEU N N 120.5 0.1 1 412 . 41 LEU HA H 5.37 0.03 1 413 . 41 LEU CA C 53.9 0.4 1 414 . 41 LEU HB2 H 2.01 0.03 2 415 . 41 LEU HB3 H 2.05 0.03 2 416 . 41 LEU CB C 42.6 0.4 1 417 . 41 LEU HG H 1.55 0.03 1 418 . 41 LEU CG C 26.8 0.4 1 419 . 41 LEU HD1 H 0.96 0.03 1 420 . 41 LEU CD1 C 25.3 0.4 2 421 . 41 LEU HD2 H 0.96 0.03 1 422 . 41 LEU CD2 C 26.8 0.4 2 423 . 42 SER H H 7.5 0.03 1 424 . 42 SER N N 114.7 0.1 1 425 . 42 SER HA H 4.47 0.03 1 426 . 42 SER CA C 60.7 0.4 1 427 . 42 SER HB2 H 3.84 0.03 2 428 . 42 SER HB3 H 3.91 0.03 2 429 . 42 SER CB C 63.9 0.4 1 430 . 43 HIS H H 9.89 0.03 1 431 . 43 HIS N N 120.00 0.1 1 432 . 43 HIS HA H 4.6 0.03 1 433 . 43 HIS CA C 58.2 0.4 1 434 . 43 HIS HB2 H 2.85 0.03 2 435 . 43 HIS HB3 H 3.24 0.03 2 436 . 43 HIS CB C 27.6 0.4 1 437 . 44 PHE H H 7.8 0.03 1 438 . 44 PHE N N 118.9 0.1 1 439 . 44 PHE HA H 4.84 0.03 1 440 . 44 PHE CA C 57.3 0.4 1 441 . 44 PHE HB2 H 2.8 0.03 2 442 . 44 PHE HB3 H 3.24 0.03 2 443 . 44 PHE CB C 40.7 0.4 1 444 . 44 PHE HD1 H 7.19 0.03 1 445 . 44 PHE HD2 H 7.19 0.03 1 446 . 44 PHE CD1 C 130.1 0.4 1 447 . 44 PHE CD2 C 130.1 0.4 1 448 . 44 PHE HE1 H 7.33 0.03 1 449 . 44 PHE HE2 H 7.33 0.03 1 450 . 44 PHE CE1 C 130.5 0.4 1 451 . 44 PHE CE2 C 130.5 0.4 1 452 . 44 PHE HZ H 7.15 0.03 1 453 . 44 PHE CZ C 129.00 0.4 1 454 . 45 LEU H H 8.37 0.03 1 455 . 45 LEU N N 120.5 0.1 1 456 . 45 LEU HA H 4.66 0.03 1 457 . 45 LEU CA C 53.9 0.4 1 458 . 45 LEU HB2 H 1.62 0.03 1 459 . 45 LEU HB3 H 1.62 0.03 1 460 . 45 LEU CB C 44.5 0.4 1 461 . 45 LEU HG H 1.71 0.03 1 462 . 45 LEU CG C 27.9 0.4 1 463 . 45 LEU HD1 H 1.01 0.03 2 464 . 45 LEU CD1 C 23.6 0.4 2 465 . 45 LEU HD2 H 1.03 0.03 2 466 . 45 LEU CD2 C 26.8 0.4 2 467 . 46 GLU H H 7.94 0.03 1 468 . 46 GLU N N 121.1 0.1 1 469 . 46 GLU HA H 4.08 0.03 1 470 . 46 GLU CA C 56.7 0.4 1 471 . 46 GLU HB2 H 1.96 0.03 1 472 . 46 GLU HB3 H 1.96 0.03 1 473 . 46 GLU CB C 30.4 0.4 1 474 . 46 GLU HG2 H 2.34 0.03 1 475 . 46 GLU HG3 H 2.34 0.03 1 476 . 46 GLU CG C 36.5 0.4 1 477 . 47 GLU H H 8.04 0.03 1 478 . 47 GLU N N 122.00 0.1 1 479 . 47 GLU HA H 4.1 0.03 1 480 . 47 GLU CA C 56.8 0.4 1 481 . 47 GLU HB2 H 1.8 0.03 2 482 . 47 GLU HB3 H 1.96 0.03 2 483 . 47 GLU CB C 30.1 0.4 1 484 . 47 GLU HG2 H 1.96 0.03 2 485 . 47 GLU HG3 H 2.13 0.03 2 486 . 47 GLU CG C 36.1 0.4 1 487 . 48 ILE HA H 4.06 0.03 1 488 . 48 ILE CA C 62.00 0.4 1 489 . 48 ILE HB H 1.8 0.03 1 490 . 48 ILE CB C 38.2 0.4 1 491 . 48 ILE HG12 H 1.12 0.03 2 492 . 48 ILE HG13 H 1.76 0.03 2 493 . 48 ILE CG1 C 26.8 0.4 1 494 . 48 ILE HG2 H 0.82 0.03 1 495 . 48 ILE CG2 C 18.7 0.4 1 496 . 48 ILE HD1 H 0.8 0.03 1 497 . 48 ILE CD1 C 14.00 0.4 1 498 . 49 LYS H H 8.8 0.03 1 499 . 49 LYS N N 124.6 0.1 1 500 . 49 LYS HA H 4.44 0.03 1 501 . 49 LYS CA C 56.7 0.4 1 502 . 49 LYS HB2 H 1.75 0.03 2 503 . 49 LYS HB3 H 1.91 0.03 2 504 . 49 LYS CB C 34.2 0.4 1 505 . 49 LYS HG2 H 1.34 0.03 1 506 . 49 LYS HG3 H 1.34 0.03 1 507 . 49 LYS CG C 24.9 0.4 1 508 . 49 LYS HD2 H 1.65 0.03 1 509 . 49 LYS HD3 H 1.65 0.03 1 510 . 49 LYS CD C 28.9 0.4 1 511 . 49 LYS HE2 H 2.97 0.03 1 512 . 49 LYS HE3 H 2.97 0.03 1 513 . 49 LYS CE C 42.00 0.4 1 514 . 50 GLU H H 7.61 0.03 1 515 . 50 GLU N N 118.9 0.1 1 516 . 50 GLU HA H 4.58 0.03 1 517 . 50 GLU CA C 55.6 0.4 1 518 . 50 GLU HB2 H 1.98 0.03 2 519 . 50 GLU HB3 H 2.28 0.03 2 520 . 50 GLU CB C 31.3 0.4 1 521 . 50 GLU HG2 H 2.31 0.03 1 522 . 50 GLU HG3 H 2.31 0.03 1 523 . 50 GLU CG C 36.1 0.4 1 524 . 51 GLN HA H 3.81 0.03 1 525 . 51 GLN CA C 58.2 0.4 1 526 . 51 GLN HB2 H 2.00 0.03 2 527 . 51 GLN HB3 H 2.19 0.03 2 528 . 51 GLN CB C 28.5 0.4 1 529 . 51 GLN HG2 H 2.43 0.03 1 530 . 51 GLN HG3 H 2.43 0.03 1 531 . 51 GLN CG C 33.1 0.4 1 532 . 52 GLU H H 9.19 0.03 1 533 . 52 GLU N N 117.7 0.1 1 534 . 52 GLU HA H 4.17 0.03 1 535 . 52 GLU CA C 59.5 0.4 1 536 . 52 GLU HB2 H 2.02 0.03 2 537 . 52 GLU HB3 H 2.09 0.03 2 538 . 52 GLU CB C 29.2 0.4 1 539 . 52 GLU HG2 H 2.35 0.03 1 540 . 52 GLU HG3 H 2.35 0.03 1 541 . 52 GLU CG C 36.5 0.4 1 542 . 53 VAL H H 7.26 0.03 1 543 . 53 VAL N N 118.9 0.1 1 544 . 53 VAL HA H 3.78 0.03 1 545 . 53 VAL CA C 66.00 0.4 1 546 . 53 VAL HB H 2.24 0.03 1 547 . 53 VAL CB C 31.7 0.4 1 548 . 53 VAL HG1 H 1.01 0.03 1 549 . 53 VAL CG1 C 21.1 0.4 1 550 . 53 VAL HG2 H 1.11 0.03 1 551 . 53 VAL CG2 C 23.00 0.4 1 552 . 54 VAL H H 7.29 0.03 1 553 . 54 VAL N N 119.9 0.1 1 554 . 54 VAL HA H 3.59 0.03 1 555 . 54 VAL CA C 66.00 0.4 1 556 . 54 VAL HB H 2.13 0.03 1 557 . 54 VAL CB C 31.4 0.4 1 558 . 54 VAL HG1 H 0.97 0.03 1 559 . 54 VAL CG1 C 21.5 0.4 1 560 . 54 VAL HG2 H 0.97 0.03 1 561 . 54 VAL CG2 C 23.4 0.4 1 562 . 55 ASP H H 8.36 0.03 1 563 . 55 ASP N N 121.5 0.1 1 564 . 55 ASP HA H 4.17 0.03 1 565 . 55 ASP CA C 57.9 0.4 1 566 . 55 ASP HB2 H 2.66 0.03 2 567 . 55 ASP HB3 H 2.8 0.03 2 568 . 55 ASP CB C 40.1 0.4 1 569 . 56 LYS H H 7.52 0.03 1 570 . 56 LYS N N 120.6 0.1 1 571 . 56 LYS HA H 4.15 0.03 1 572 . 56 LYS CA C 58.9 0.4 1 573 . 56 LYS HB2 H 1.98 0.03 1 574 . 56 LYS HB3 H 1.98 0.03 1 575 . 56 LYS CB C 32.00 0.4 1 576 . 56 LYS HG2 H 1.54 0.03 1 577 . 56 LYS HG3 H 1.54 0.03 1 578 . 56 LYS CG C 24.9 0.4 1 579 . 56 LYS HD2 H 1.7 0.03 1 580 . 56 LYS HD3 H 1.7 0.03 1 581 . 56 LYS CD C 28.6 0.4 1 582 . 56 LYS HE2 H 2.96 0.03 1 583 . 56 LYS HE3 H 2.96 0.03 1 584 . 56 LYS CE C 42.1 0.4 1 585 . 57 VAL H H 8.15 0.03 1 586 . 57 VAL N N 121.8 0.1 1 587 . 57 VAL HA H 3.65 0.03 1 588 . 57 VAL CA C 66.7 0.4 1 589 . 57 VAL HB H 2.02 0.03 1 590 . 57 VAL CB C 31.7 0.4 1 591 . 57 VAL HG1 H 0.7 0.03 1 592 . 57 VAL CG1 C 21.5 0.4 1 593 . 57 VAL HG2 H 1.03 0.03 1 594 . 57 VAL CG2 C 22.6 0.4 1 595 . 58 MET H H 8.37 0.03 1 596 . 58 MET N N 118.8 0.1 1 597 . 58 MET HA H 4.23 0.03 1 598 . 58 MET CA C 57.9 0.4 1 599 . 58 MET HB2 H 2.17 0.03 1 600 . 58 MET HB3 H 2.17 0.03 1 601 . 58 MET CB C 30.7 0.4 1 602 . 58 MET HG2 H 2.42 0.03 1 603 . 58 MET HG3 H 2.42 0.03 1 604 . 58 MET CG C 32.4 0.4 1 605 . 58 MET HE H 1.97 0.03 1 606 . 58 MET CE C 17.8 0.4 1 607 . 59 GLU H H 8.01 0.03 1 608 . 59 GLU N N 117.9 0.1 1 609 . 59 GLU HA H 4.04 0.03 1 610 . 59 GLU CA C 59.5 0.4 1 611 . 59 GLU HB2 H 2.17 0.03 1 612 . 59 GLU HB3 H 2.17 0.03 1 613 . 59 GLU CB C 29.8 0.4 1 614 . 59 GLU HG2 H 2.3 0.03 2 615 . 59 GLU HG3 H 2.42 0.03 2 616 . 59 GLU CG C 36.5 0.4 1 617 . 60 THR H H 7.64 0.03 1 618 . 60 THR N N 113.00 0.1 1 619 . 60 THR HA H 4.07 0.03 1 620 . 60 THR CA C 65.4 0.4 1 621 . 60 THR HB H 4.38 0.03 1 622 . 60 THR CB C 69.5 0.4 1 623 . 60 THR HG2 H 1.29 0.03 1 624 . 60 THR CG2 C 21.5 0.4 1 625 . 61 LEU H H 7.59 0.03 1 626 . 61 LEU N N 119.9 0.1 1 627 . 61 LEU HA H 4.36 0.03 1 628 . 61 LEU CA C 55.7 0.4 1 629 . 61 LEU HB2 H 1.52 0.03 2 630 . 61 LEU HB3 H 1.71 0.03 2 631 . 61 LEU CB C 43.5 0.4 1 632 . 61 LEU HG H 1.96 0.03 1 633 . 61 LEU CG C 26.4 0.4 1 634 . 61 LEU HD1 H 0.6 0.03 2 635 . 61 LEU CD1 C 24.9 0.4 2 636 . 61 LEU HD2 H 0.78 0.03 2 637 . 61 LEU CD2 C 22.6 0.4 2 638 . 62 ASP H H 7.93 0.03 1 639 . 62 ASP N N 117.3 0.1 1 640 . 62 ASP HA H 4.55 0.03 1 641 . 62 ASP CA C 55.2 0.4 1 642 . 62 ASP HB2 H 2.43 0.03 2 643 . 62 ASP HB3 H 2.8 0.03 2 644 . 62 ASP CB C 39.8 0.4 1 645 . 63 GLU H H 8.8 0.03 1 646 . 63 GLU N N 129.9 0.1 1 647 . 63 GLU HA H 4.22 0.03 1 648 . 63 GLU CA C 58.2 0.4 1 649 . 63 GLU HB2 H 2.16 0.03 1 650 . 63 GLU HB3 H 2.16 0.03 1 651 . 63 GLU CB C 31.00 0.4 1 652 . 63 GLU HG2 H 2.31 0.03 2 653 . 63 GLU HG3 H 2.42 0.03 2 654 . 63 GLU CG C 36.1 0.4 1 655 . 64 ASP H H 8.17 0.03 1 656 . 64 ASP N N 116.00 0.1 1 657 . 64 ASP HA H 4.66 0.03 1 658 . 64 ASP CA C 53.5 0.4 1 659 . 64 ASP HB2 H 2.68 0.03 2 660 . 64 ASP HB3 H 3.02 0.03 2 661 . 64 ASP CB C 40.1 0.4 1 662 . 65 GLY H H 7.6 0.03 1 663 . 65 GLY N N 109.3 0.1 1 664 . 65 GLY HA2 H 3.84 0.03 2 665 . 65 GLY HA3 H 3.98 0.03 2 666 . 65 GLY CA C 47.6 0.4 1 667 . 66 ASP H H 8.35 0.03 1 668 . 66 ASP N N 121.1 0.1 1 669 . 66 ASP HA H 4.52 0.03 1 670 . 66 ASP CA C 53.9 0.4 1 671 . 66 ASP HB2 H 2.56 0.03 2 672 . 66 ASP HB3 H 3.05 0.03 2 673 . 66 ASP CB C 40.4 0.4 1 674 . 67 GLY H H 10.21 0.03 1 675 . 67 GLY N N 113.9 0.1 1 676 . 67 GLY HA2 H 3.48 0.03 2 677 . 67 GLY HA3 H 4.08 0.03 2 678 . 67 GLY CA C 45.7 0.4 1 679 . 68 GLU H H 7.93 0.03 1 680 . 68 GLU N N 119.00 0.1 1 681 . 68 GLU HA H 4.78 0.03 1 682 . 68 GLU CA C 55.1 0.4 1 683 . 68 GLU HB2 H 1.49 0.03 2 684 . 68 GLU HB3 H 2.12 0.03 2 685 . 68 GLU CB C 34.5 0.4 1 686 . 68 GLU HG2 H 2.03 0.03 1 687 . 68 GLU HG3 H 2.03 0.03 1 688 . 68 GLU CG C 36.5 0.4 1 689 . 69 CYS H H 9.44 0.03 1 690 . 69 CYS N N 124.7 0.1 1 691 . 69 CYS HA H 5.74 0.03 1 692 . 69 CYS CA C 57.00 0.4 1 693 . 69 CYS HB2 H 2.43 0.03 2 694 . 69 CYS HB3 H 3.24 0.03 2 695 . 69 CYS CB C 27.9 0.4 1 696 . 70 ASP H H 9.75 0.03 1 697 . 70 ASP N N 131.9 0.1 1 698 . 70 ASP HA H 5.19 0.03 1 699 . 70 ASP CA C 52.9 0.4 1 700 . 70 ASP HB2 H 2.9 0.03 2 701 . 70 ASP HB3 H 3.51 0.03 2 702 . 70 ASP CB C 40.4 0.4 1 703 . 71 PHE H H 8.95 0.03 1 704 . 71 PHE N N 119.1 0.1 1 705 . 71 PHE HA H 3.14 0.03 1 706 . 71 PHE CA C 63.2 0.4 1 707 . 71 PHE HB2 H 2.34 0.03 2 708 . 71 PHE HB3 H 2.46 0.03 2 709 . 71 PHE CB C 38.9 0.4 1 710 . 71 PHE HD1 H 6.13 0.03 1 711 . 71 PHE HD2 H 6.13 0.03 1 712 . 71 PHE CD1 C 130.9 0.4 1 713 . 71 PHE CD2 C 130.9 0.4 1 714 . 71 PHE HE1 H 6.92 0.03 1 715 . 71 PHE HE2 H 6.92 0.03 1 716 . 71 PHE CE1 C 129.4 0.4 1 717 . 71 PHE CE2 C 129.4 0.4 1 718 . 71 PHE HZ H 7.04 0.03 1 719 . 71 PHE CZ C 129.4 0.4 1 720 . 72 GLN H H 7.96 0.03 1 721 . 72 GLN N N 119.3 0.1 1 722 . 72 GLN HA H 3.7 0.03 1 723 . 72 GLN CA C 60.1 0.4 1 724 . 72 GLN HB2 H 2.21 0.03 1 725 . 72 GLN HB3 H 2.21 0.03 1 726 . 72 GLN CB C 28.2 0.4 1 727 . 72 GLN HG2 H 2.41 0.03 2 728 . 72 GLN HG3 H 2.46 0.03 2 729 . 72 GLN CG C 34.6 0.4 1 730 . 73 GLU H H 8.76 0.03 1 731 . 73 GLU N N 123.6 0.1 1 732 . 73 GLU HA H 4.15 0.03 1 733 . 73 GLU CA C 58.9 0.4 1 734 . 73 GLU HB2 H 2.19 0.03 2 735 . 73 GLU HB3 H 2.61 0.03 2 736 . 73 GLU CB C 30.1 0.4 1 737 . 73 GLU HG2 H 2.53 0.03 2 738 . 73 GLU HG3 H 2.83 0.03 2 739 . 73 GLU CG C 37.3 0.4 1 740 . 74 PHE H H 8.77 0.03 1 741 . 74 PHE N N 122.9 0.1 1 742 . 74 PHE HA H 4.18 0.03 1 743 . 74 PHE CA C 60.7 0.4 1 744 . 74 PHE HB2 H 2.99 0.03 2 745 . 74 PHE HB3 H 3.17 0.03 2 746 . 74 PHE CB C 39.2 0.4 1 747 . 74 PHE HD1 H 6.83 0.03 1 748 . 74 PHE HD2 H 6.83 0.03 1 749 . 74 PHE CD1 C 131.6 0.4 1 750 . 74 PHE CD2 C 131.6 0.4 1 751 . 74 PHE HE1 H 7.22 0.03 1 752 . 74 PHE HE2 H 7.22 0.03 1 753 . 74 PHE CE1 C 130.5 0.4 1 754 . 74 PHE CE2 C 130.5 0.4 1 755 . 74 PHE HZ H 7.12 0.03 1 756 . 74 PHE CZ C 128.3 0.4 1 757 . 75 MET H H 8.15 0.03 1 758 . 75 MET N N 119.5 0.1 1 759 . 75 MET HA H 4.1 0.03 1 760 . 75 MET CA C 55.4 0.4 1 761 . 75 MET HB2 H 1.89 0.03 1 762 . 75 MET HB3 H 1.89 0.03 1 763 . 75 MET CB C 28.9 0.4 1 764 . 75 MET HG2 H 1.65 0.03 2 765 . 75 MET HG3 H 2.2 0.03 2 766 . 75 MET CG C 32.4 0.4 1 767 . 75 MET HE H 1.64 0.03 1 768 . 75 MET CE C 15.1 0.4 1 769 . 76 ALA H H 7.64 0.03 1 770 . 76 ALA N N 126.1 0.1 1 771 . 76 ALA HA H 4.15 0.03 1 772 . 76 ALA CA C 55.4 0.4 1 773 . 76 ALA HB H 1.6 0.03 1 774 . 76 ALA CB C 17.6 0.4 1 775 . 77 PHE H H 7.72 0.03 1 776 . 77 PHE N N 122.8 0.1 1 777 . 77 PHE HA H 4.41 0.03 1 778 . 77 PHE CA C 60.1 0.4 1 779 . 77 PHE HB2 H 3.31 0.03 2 780 . 77 PHE HB3 H 3.4 0.03 2 781 . 77 PHE CB C 38.2 0.4 1 782 . 77 PHE HD1 H 7.02 0.03 1 783 . 77 PHE HD2 H 7.02 0.03 1 784 . 77 PHE CD1 C 131.3 0.4 1 785 . 77 PHE CD2 C 131.3 0.4 1 786 . 77 PHE HE1 H 6.99 0.03 1 787 . 77 PHE HE2 H 6.99 0.03 1 788 . 77 PHE CE1 C 129.4 0.4 1 789 . 77 PHE CE2 C 129.4 0.4 1 790 . 77 PHE HZ H 6.88 0.03 1 791 . 77 PHE CZ C 129.00 0.4 1 792 . 78 VAL H H 8.58 0.03 1 793 . 78 VAL N N 119.9 0.1 1 794 . 78 VAL HA H 2.91 0.03 1 795 . 78 VAL CA C 66.7 0.4 1 796 . 78 VAL HB H 1.83 0.03 1 797 . 78 VAL CB C 31.4 0.4 1 798 . 78 VAL HG1 H 0.63 0.03 1 799 . 78 VAL CG1 C 20.8 0.4 1 800 . 78 VAL HG2 H 0.28 0.03 1 801 . 78 VAL CG2 C 23.00 0.4 1 802 . 79 SER H H 8.34 0.03 1 803 . 79 SER N N 118.2 0.1 1 804 . 79 SER HA H 3.98 0.03 1 805 . 79 SER CA C 63.00 0.4 1 806 . 79 SER HB2 H 3.78 0.03 1 807 . 79 SER HB3 H 3.78 0.03 1 808 . 79 SER CB C 62.4 0.4 1 809 . 80 MET H H 7.89 0.03 1 810 . 80 MET N N 124.1 0.1 1 811 . 80 MET HA H 4.04 0.03 1 812 . 80 MET CA C 59.5 0.4 1 813 . 80 MET HB2 H 2.21 0.03 2 814 . 80 MET HB3 H 2.27 0.03 2 815 . 80 MET CB C 32.6 0.4 1 816 . 80 MET HG2 H 2.56 0.03 2 817 . 80 MET HG3 H 2.72 0.03 2 818 . 80 MET CG C 31.6 0.4 1 819 . 80 MET HE H 2.11 0.03 1 820 . 80 MET CE C 16.9 0.4 1 821 . 81 VAL H H 8.17 0.03 1 822 . 81 VAL N N 120.4 0.1 1 823 . 81 VAL HA H 3.55 0.03 1 824 . 81 VAL CA C 66.4 0.4 1 825 . 81 VAL HB H 1.63 0.03 1 826 . 81 VAL CB C 32.00 0.4 1 827 . 81 VAL HG1 H 0.78 0.03 1 828 . 81 VAL CG1 C 22.3 0.4 1 829 . 81 VAL HG2 H 0.37 0.03 1 830 . 81 VAL CG2 C 22.6 0.4 1 831 . 82 THR H H 8.44 0.03 1 832 . 82 THR N N 115.8 0.1 1 833 . 82 THR HA H 3.74 0.03 1 834 . 82 THR CA C 68.00 0.4 1 835 . 82 THR HB H 4.17 0.03 1 836 . 82 THR CB C 68.5 0.4 1 837 . 82 THR HG2 H 1.37 0.03 1 838 . 82 THR CG2 C 23.00 0.4 1 839 . 83 THR H H 8.03 0.03 1 840 . 83 THR N N 115.5 0.1 1 841 . 83 THR HA H 3.91 0.03 1 842 . 83 THR CA C 66.7 0.4 1 843 . 83 THR HB H 4.26 0.03 1 844 . 83 THR CB C 68.5 0.4 1 845 . 83 THR HG2 H 1.22 0.03 1 846 . 83 THR CG2 C 21.9 0.4 1 847 . 84 ALA H H 7.57 0.03 1 848 . 84 ALA N N 124.1 0.1 1 849 . 84 ALA HA H 4.29 0.03 1 850 . 84 ALA CA C 54.2 0.4 1 851 . 84 ALA HB H 1.54 0.03 1 852 . 84 ALA CB C 18.5 0.4 1 853 . 85 CYS H H 7.8 0.03 1 854 . 85 CYS N N 116.9 0.1 1 855 . 85 CYS HA H 4.26 0.03 1 856 . 85 CYS CA C 60.7 0.4 1 857 . 85 CYS HB2 H 2.71 0.03 2 858 . 85 CYS HB3 H 2.83 0.03 2 859 . 85 CYS CB C 27.00 0.4 1 860 . 86 HIS H H 8.08 0.03 1 861 . 86 HIS N N 120.7 0.1 1 862 . 86 HIS HA H 4.1 0.03 1 863 . 86 HIS CA C 59.5 0.4 1 864 . 86 HIS HB2 H 2.8 0.03 2 865 . 86 HIS HB3 H 3.09 0.03 2 866 . 86 HIS CB C 29.2 0.4 1 867 . 87 GLU H H 8.07 0.03 1 868 . 87 GLU N N 118.6 0.1 1 869 . 87 GLU HA H 3.92 0.03 1 870 . 87 GLU CA C 58.5 0.4 1 871 . 87 GLU HB2 H 1.83 0.03 1 872 . 87 GLU HB3 H 1.83 0.03 1 873 . 87 GLU CB C 29.5 0.4 1 874 . 87 GLU HG2 H 2.05 0.03 1 875 . 87 GLU HG3 H 2.05 0.03 1 876 . 87 GLU CG C 36.1 0.4 1 877 . 88 PHE H H 7.6 0.03 1 878 . 88 PHE N N 118.00 0.1 1 879 . 88 PHE HA H 4.36 0.03 1 880 . 88 PHE CA C 58.9 0.4 1 881 . 88 PHE HB2 H 2.88 0.03 2 882 . 88 PHE HB3 H 2.94 0.03 2 883 . 88 PHE CB C 39.2 0.4 1 884 . 88 PHE HD1 H 6.94 0.03 1 885 . 88 PHE HD2 H 6.94 0.03 1 886 . 88 PHE CD1 C 130.9 0.4 1 887 . 88 PHE CD2 C 130.9 0.4 1 888 . 88 PHE HE1 H 7.2 0.03 1 889 . 88 PHE HE2 H 7.2 0.03 1 890 . 88 PHE CE1 C 130.9 0.4 1 891 . 88 PHE CE2 C 130.9 0.4 1 892 . 88 PHE HZ H 7.2 0.03 1 893 . 88 PHE CZ C 129.00 0.4 1 894 . 89 PHE H H 7.64 0.03 1 895 . 89 PHE N N 118.6 0.1 1 896 . 89 PHE HA H 4.43 0.03 1 897 . 89 PHE CA C 58.2 0.4 1 898 . 89 PHE HB2 H 2.87 0.03 2 899 . 89 PHE HB3 H 3.17 0.03 2 900 . 89 PHE CB C 39.8 0.4 1 901 . 89 PHE HD1 H 7.23 0.03 1 902 . 89 PHE HD2 H 7.23 0.03 1 903 . 89 PHE CD1 C 131.3 0.4 1 904 . 89 PHE CD2 C 131.3 0.4 1 905 . 89 PHE HE1 H 7.18 0.03 1 906 . 89 PHE HE2 H 7.18 0.03 1 907 . 89 PHE HZ H 7.07 0.03 1 908 . 89 PHE CZ C 129.00 0.4 1 909 . 90 GLU H H 7.75 0.03 1 910 . 90 GLU N N 121.2 0.1 1 911 . 90 GLU HA H 4.15 0.03 1 912 . 90 GLU CA C 56.4 0.4 1 913 . 90 GLU HB2 H 1.78 0.03 2 914 . 90 GLU HB3 H 1.9 0.03 2 915 . 90 GLU CB C 30.1 0.4 1 916 . 90 GLU HG2 H 2.08 0.03 1 917 . 90 GLU HG3 H 2.08 0.03 1 918 . 90 GLU CG C 36.1 0.4 1 919 . 91 HIS H H 7.95 0.03 1 920 . 91 HIS N N 120.00 0.1 1 921 . 91 HIS HA H 4.62 0.03 1 922 . 91 HIS CA C 65.4 0.4 1 923 . 91 HIS HB2 H 3.07 0.03 2 924 . 91 HIS HB3 H 3.14 0.03 2 925 . 91 HIS CB C 30.1 0.4 1 926 . 92 GLU H H 8.14 0.03 1 927 . 92 GLU N N 127.9 0.1 1 928 . 92 GLU HA H 4.1 0.03 1 929 . 92 GLU CA C 58.3 0.4 1 930 . 92 GLU HB2 H 1.89 0.03 2 931 . 92 GLU HB3 H 2.05 0.03 2 932 . 92 GLU CB C 30.9 0.4 1 933 . 92 GLU HG2 H 2.2 0.03 1 934 . 92 GLU HG3 H 2.2 0.03 1 935 . 92 GLU CG C 36.5 0.4 1 stop_ save_