data_4001 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N resonance assignments for reduced apo-S100beta ; _BMRB_accession_number 4001 _BMRB_flat_file_name bmr4001.str _Entry_type update _Submission_date 1995-06-15 _Accession_date 1996-03-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; In this study, multiple chemical shifts were observed for amino acid nuclei in two segments of apo-S100beta. The submitted chemical shifts have been grouped into seven categories; 1) resonances from amino acids that did not exhibit multiple shifts (chemical shift save frame 'constant_shifts'), 2) three sets of resonances related to amino acids in the first 15 residues of the protein (chemical shift save frames set_a, set_b, and set_c), and 3) three sets of resonances for several amino acids in the region from approximately residues 41 to 46 (chemical shift save frames set_d, set_e, and set_f). ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Amburgey Judith C. . 2 Abildgaard Frits . . 3 Starich Mary R. . 4 Shah Sanjiv . . 5 Hilt Dana C. . 6 Weber David J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 7 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 597 "13C chemical shifts" 452 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-14 update BMRB 'Complete natural source information' 1996-01-29 original BMRB 'Original entry generated.' 1996-03-05 reformat BMRB ; Converted to the BMRB 1996-03-01 export file format. Accession number changed from BMRB0001 to 4001. ; 1997-08-01 revised BMRB 'chemical shift counts added to header' 1999-10-18 reformat BMRB 'Format updated to NMR-STAR version 2.1' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Amburgey, J.C., Abildgaard, F., Starich, M.R., Shah, S., Hilt, D.C., Weber, D.J., "1H, 13C and 15N NMR Assignments and Solution Secondary Structure of Rat Apo-S100beta," J. Biomol. NMR 6, 171-179 (1995). ; _Citation_title ; 1H, 13C and 15N NMR Assignments and Solution Secondary Structure of Rat Apo-S100beta ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 96173091 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Amburgey Judith C. . 2 Abildgaard Frits . . 3 Starich Mary R. . 4 Shah Sanjiv . . 5 Hilt Dana C. . 6 Weber David J. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 171 _Page_last 179 _Year 1995 _Details . loop_ _Keyword EF-hands S100beta 'S100 proteins' 'secondary structure' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_citation_one _Saveframe_category citation _Citation_full ; Live, D.H., Davis, D.G., Agosta, W.C. and Cowburn, D. J. Am. Chem. Soc. 106, 1939-1941(1984) ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ save_citation_two _Saveframe_category citation _Citation_full ; Spera, S. and Bax, A. J. Am. Chem. Soc. 113, 5490-5492(1991) ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ save_citation_three _Saveframe_category citation _Citation_full ; Edison, A.S., Abildgaard, F., Westler,W.M., Mooberry, E.S. and Markley,J.L. Methods Enzymol. 239, 3-79(1994) ; _Citation_title 'Practical introduction to theory and implementation of multinuclear, multidimensional nuclear magnetic resonance experiments.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 7830587 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Edison 'A S' S. . 2 Abildgaard F . . 3 Westler 'W M' M. . 4 Mooberry 'E S' S. . 5 Markley 'J L' L. . stop_ _Journal_abbreviation 'Meth. Enzymol.' _Journal_name_full 'Methods in enzymology' _Journal_volume 239 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 3 _Page_last 79 _Year 1994 _Details . save_ ################################## # Molecular system description # ################################## save_apo-S100beta _Saveframe_category molecular_system _Mol_system_name apo-S100beta _Abbreviation_common apo-S100beta _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label apo-S100beta $S100beta stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state unknown loop_ _Biological_function 'calcium-binding protein' stop_ _Database_query_date . _Details 'Disulfide linkage map was not reported.' save_ ######################## # Monomeric polymers # ######################## save_S100beta _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100beta _Abbreviation_common S100beta _Molecular_mass . _Mol_thiol_state . _Details . ############################## # 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 4099 "S100B beta" 98.91 91 100.00 100.00 2.70e-56 BMRB 4105 S100B 100.00 92 100.00 100.00 4.46e-57 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organ $S100beta rat 10116 Eukaryota Metazoa Rattus norvegicus brain 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 $S100beta 'recombinant technology' E.coli Escherichia coli 'HMS174 (DE3)' plasmid 'pET11b containing the S100beta gene' 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 $S100beta . mM 3 6 . EDTA . mM 0.34 0.34 . beta-mercaptoethanol . mM 2 10 . d11-Tris-HCl . mM 6 10 . NaCl . mM 17 20 . H2O 90 % . . . D2O 10 % . . . stop_ save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 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 . 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 _Indirect_shift_ratio_citation_label H2O C 13 protons ppm 0.0 . indirect . . . 0.25144953 $citation_two TSP H 1 'methyl protons' ppm 0.0 external direct . . . . . H2O N 15 protons ppm 0.0 . indirect . . . 0.10132905 $citation_one stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_set_one _Saveframe_category assigned_chemical_shifts _Details ; The residue chemical shifts recorded in this save frame are from amino acids where multiple chemical shifts were not reported. ; loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name apo-S100beta _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 MET HA H 3.86 . 1 2 . 1 MET C C 173.73 . 1 3 . 1 MET CA C 55.1 . 1 4 . 1 MET CB C 35.03 . 1 5 . 3 GLU HA H 4.04 . 1 6 . 3 GLU HB2 H 2.08 . 1 7 . 3 GLU HB3 H 2.08 . 1 8 . 3 GLU HG2 H 2.46 . 1 9 . 3 GLU HG3 H 2.46 . 1 10 . 3 GLU H H 8.93 . 1 11 . 3 GLU C C 179.68 . 1 12 . 3 GLU CA C 59.79 . 1 13 . 3 GLU CB C 29.04 . 1 14 . 3 GLU CG C 36.31 . 1 15 . 3 GLU N N 120.4 . 1 16 . 8 MET HA H 4.8 . 1 17 . 8 MET HB2 H 2.54 . 2 18 . 8 MET HB3 H 2.11 . 2 19 . 8 MET HG2 H 2.85 . 1 20 . 8 MET HG3 H 2.85 . 1 21 . 8 MET H H 8.33 . 1 22 . 8 MET C C 179.56 . 1 23 . 8 MET CA C 56.66 . 1 24 . 8 MET CB C 29.04 . 1 25 . 8 MET CG C 30.57 . 1 26 . 8 MET N N 115.25 . 1 27 . 10 ALA HA H 4.28 . 1 28 . 10 ALA HB H 1.65 . 1 29 . 10 ALA H H 7.71 . 1 30 . 10 ALA C C 180.53 . 1 31 . 10 ALA CA C 55.1 . 1 32 . 10 ALA CB C 17.99 . 1 33 . 10 ALA N N 122.98 . 1 34 . 13 ASP HA H 4.26 . 1 35 . 13 ASP HB2 H 2.9 . 2 36 . 13 ASP HB3 H 2.81 . 2 37 . 13 ASP H H 8.15 . 1 38 . 13 ASP C C 179.43 . 1 39 . 13 ASP CA C 57.84 . 1 40 . 13 ASP CB C 40.55 . 1 41 . 13 ASP N N 120.73 . 1 42 . 14 VAL HA H 3.82 . 1 43 . 14 VAL HB H 2.3 . 1 44 . 14 VAL HG1 H 1.21 . 1 45 . 14 VAL HG2 H 1.21 . 1 46 . 14 VAL H H 8.41 . 1 47 . 14 VAL C C 177.49 . 1 48 . 14 VAL CA C 66.89 . 1 49 . 14 VAL CB C 31.8 . 1 50 . 14 VAL CG1 C 22.22 . 1 51 . 14 VAL CG2 C 22.22 . 1 52 . 14 VAL N N 121.29 . 1 53 . 16 HIS HA H 5.15 . 1 54 . 16 HIS HB2 H 3.2 . 2 55 . 16 HIS HB3 H 3.09 . 2 56 . 16 HIS H H 8.74 . 1 57 . 16 HIS C C 178.34 . 1 58 . 16 HIS CA C 56.27 . 1 59 . 16 HIS CB C 32.14 . 1 60 . 16 HIS N N 117.42 . 1 61 . 17 GLN HA H 3.82 . 1 62 . 17 GLN HB2 H 2.41 . 1 63 . 17 GLN HB3 H 2.14 . 1 64 . 17 GLN HG2 H 2.47 . 2 65 . 17 GLN HG3 H 2.22 . 2 66 . 17 GLN H H 8.32 . 1 67 . 17 GLN HE21 H 7.11 . 2 68 . 17 GLN HE22 H 6.78 . 2 69 . 17 GLN C C 177.74 . 1 70 . 17 GLN CA C 59.27 . 1 71 . 17 GLN CB C 27.66 . 1 72 . 17 GLN CG C 33.7 . 1 73 . 17 GLN N N 122.25 . 1 74 . 17 GLN NE2 N 111.47 . 1 75 . 18 TYR HA H 4.15 . 1 76 . 18 TYR HB2 H 2.65 . 1 77 . 18 TYR HB3 H 2.65 . 1 78 . 18 TYR H H 7.37 . 1 79 . 18 TYR C C 178.46 . 1 80 . 18 TYR CA C 60.18 . 1 81 . 18 TYR CB C 40.55 . 1 82 . 18 TYR N N 115.73 . 1 83 . 19 SER HA H 4.01 . 1 84 . 19 SER HB2 H 3.49 . 1 85 . 19 SER HB3 H 3.49 . 1 86 . 19 SER H H 9.64 . 1 87 . 19 SER C C 176.28 . 1 88 . 19 SER CA C 61.36 . 1 89 . 19 SER CB C 61.36 . 1 90 . 19 SER N N 121.37 . 1 91 . 20 GLY HA2 H 3.98 . 2 92 . 20 GLY HA3 H 3.71 . 2 93 . 20 GLY H H 8.02 . 1 94 . 20 GLY C C 174.7 . 1 95 . 20 GLY CA C 44.92 . 1 96 . 20 GLY N N 107.28 . 1 97 . 21 ARG HA H 3.96 . 1 98 . 21 ARG HB2 H 1.86 . 1 99 . 21 ARG HB3 H 1.86 . 1 100 . 21 ARG HG2 H 1.59 . 1 101 . 21 ARG HG3 H 1.59 . 1 102 . 21 ARG HD2 H 3.17 . 1 103 . 21 ARG HD3 H 3.17 . 1 104 . 21 ARG H H 7.17 . 1 105 . 21 ARG C C 176.52 . 1 106 . 21 ARG CA C 59.01 . 1 107 . 21 ARG CB C 30.42 . 1 108 . 21 ARG CG C 27.44 . 1 109 . 21 ARG CD C 43.62 . 1 110 . 21 ARG N N 118.63 . 1 111 . 22 GLU HA H 4.2 . 1 112 . 22 GLU HB2 H 2.08 . 2 113 . 22 GLU HB3 H 1.89 . 2 114 . 22 GLU HG2 H 2.18 . 1 115 . 22 GLU HG3 H 2.18 . 1 116 . 22 GLU H H 7.77 . 1 117 . 22 GLU C C 174.95 . 1 118 . 22 GLU CA C 55.1 . 1 119 . 22 GLU CB C 32.26 . 1 120 . 22 GLU CG C 35.27 . 1 121 . 22 GLU N N 115.81 . 1 122 . 23 GLY HA2 H 3.9 . 2 123 . 23 GLY HA3 H 3.68 . 2 124 . 23 GLY H H 8.35 . 1 125 . 23 GLY C C 174.46 . 1 126 . 23 GLY CA C 45.71 . 1 127 . 23 GLY N N 109.13 . 1 128 . 24 ASP HA H 4.48 . 1 129 . 24 ASP HB2 H 2.73 . 2 130 . 24 ASP HB3 H 2.62 . 2 131 . 24 ASP H H 8.61 . 1 132 . 24 ASP C C 178.46 . 1 133 . 24 ASP CA C 54.31 . 1 134 . 24 ASP CB C 42.39 . 1 135 . 24 ASP N N 125.47 . 1 136 . 25 LYS HA H 4.26 . 1 137 . 25 LYS HB2 H 1.67 . 1 138 . 25 LYS HB3 H 1.67 . 1 139 . 25 LYS HG2 H 1.13 . 1 140 . 25 LYS HG3 H 1.13 . 1 141 . 25 LYS H H 8.57 . 1 142 . 25 LYS C C 176.77 . 1 143 . 25 LYS CA C 57.44 . 1 144 . 25 LYS CB C 31.43 . 1 145 . 25 LYS CG C 24.31 . 1 146 . 25 LYS CD C 29.01 . 1 147 . 25 LYS CE C 42.05 . 1 148 . 25 LYS N N 126.12 . 1 149 . 26 HIS HA H 4.9 . 1 150 . 26 HIS HB2 H 3.68 . 2 151 . 26 HIS HB3 H 3.25 . 2 152 . 26 HIS H H 9.14 . 1 153 . 26 HIS C C 173.85 . 1 154 . 26 HIS CA C 55.1 . 1 155 . 26 HIS CB C 29.5 . 1 156 . 26 HIS N N 117.5 . 1 157 . 27 LYS HA H 5.37 . 1 158 . 27 LYS HB2 H 1.73 . 1 159 . 27 LYS HB3 H 1.73 . 1 160 . 27 LYS HG2 H 1.26 . 1 161 . 27 LYS HG3 H 1.26 . 1 162 . 27 LYS HD2 H 1.51 . 1 163 . 27 LYS HD3 H 1.51 . 1 164 . 27 LYS HE2 H 3.03 . 1 165 . 27 LYS HE3 H 3.03 . 1 166 . 27 LYS H H 7.69 . 1 167 . 27 LYS C C 173.85 . 1 168 . 27 LYS CA C 54.31 . 1 169 . 27 LYS CB C 37.79 . 1 170 . 27 LYS CG C 24.83 . 1 171 . 27 LYS CD C 29.01 . 1 172 . 27 LYS CE C 42.57 . 1 173 . 27 LYS N N 117.59 . 1 174 . 28 LEU HA H 4.8 . 1 175 . 28 LEU HB2 H 1.51 . 1 176 . 28 LEU HB3 H 1.51 . 1 177 . 28 LEU HG H 1.26 . 1 178 . 28 LEU HD1 H 0.61 . 1 179 . 28 LEU HD2 H 0.61 . 1 180 . 28 LEU H H 8.69 . 1 181 . 28 LEU C C 176.4 . 1 182 . 28 LEU CA C 52.75 . 1 183 . 28 LEU CB C 46.07 . 1 184 . 28 LEU CG C 26.4 . 1 185 . 28 LEU N N 120.24 . 1 186 . 29 LYS HA H 4.88 . 1 187 . 29 LYS HB2 H 1.73 . 1 188 . 29 LYS HB3 H 1.73 . 1 189 . 29 LYS HG2 H 1.54 . 1 190 . 29 LYS HG3 H 1.54 . 1 191 . 29 LYS HD2 H 2.35 . 1 192 . 29 LYS HD3 H 2.35 . 1 193 . 29 LYS H H 9.2 . 1 194 . 29 LYS C C 179.31 . 1 195 . 29 LYS CA C 56.66 . 1 196 . 29 LYS CB C 33.18 . 1 197 . 29 LYS CG C 25.87 . 1 198 . 29 LYS CD C 29.53 . 1 199 . 29 LYS CE C 42.05 . 1 200 . 29 LYS N N 124.35 . 1 201 . 30 LYS HA H 3.77 . 1 202 . 30 LYS HB2 H 2.3 . 1 203 . 30 LYS HB3 H 2.3 . 1 204 . 30 LYS HG2 H 1.78 . 1 205 . 30 LYS HG3 H 1.78 . 1 206 . 30 LYS H H 9.1 . 1 207 . 30 LYS C C 178.83 . 1 208 . 30 LYS CA C 61.75 . 1 209 . 30 LYS CB C 31.34 . 1 210 . 30 LYS CD C 29.53 . 1 211 . 30 LYS CE C 43.09 . 1 212 . 30 LYS N N 126.44 . 1 213 . 31 SER HA H 4.17 . 1 214 . 31 SER HB2 H 3.88 . 1 215 . 31 SER HB3 H 3.88 . 1 216 . 31 SER H H 9.35 . 1 217 . 31 SER C C 177.86 . 1 218 . 31 SER CA C 60.77 . 1 219 . 31 SER CB C 61.36 . 1 220 . 31 SER N N 114.45 . 1 221 . 32 GLU HA H 4.31 . 1 222 . 32 GLU HB2 H 2.52 . 2 223 . 32 GLU HB3 H 2.05 . 2 224 . 32 GLU HG2 H 2.35 . 1 225 . 32 GLU HG3 H 2.35 . 1 226 . 32 GLU H H 7.00 . 1 227 . 32 GLU C C 178.34 . 1 228 . 32 GLU CA C 58.23 . 1 229 . 32 GLU CB C 30.42 . 1 230 . 32 GLU CG C 37.35 . 1 231 . 32 GLU N N 124.11 . 1 232 . 33 LEU HA H 4.01 . 1 233 . 33 LEU HB2 H 2.16 . 2 234 . 33 LEU HB3 H 1.35 . 2 235 . 33 LEU HG H 1.51 . 1 236 . 33 LEU HD1 H 0.94 . 1 237 . 33 LEU HD2 H 0.94 . 1 238 . 33 LEU H H 8.39 . 1 239 . 33 LEU C C 177.62 . 1 240 . 33 LEU CA C 57.05 . 1 241 . 33 LEU CB C 40.55 . 1 242 . 33 LEU CG C 36.31 . 1 243 . 33 LEU CD1 C 27.44 . 2 244 . 33 LEU CD2 C 25.35 . 2 245 . 33 LEU N N 122.74 . 1 246 . 34 LYS HA H 3.49 . 1 247 . 34 LYS HB2 H 1.94 . 2 248 . 34 LYS HB3 H 1.65 . 2 249 . 34 LYS HG2 H 1.37 . 2 250 . 34 LYS HG3 H 1.21 . 2 251 . 34 LYS H H 8.05 . 1 252 . 34 LYS C C 177.37 . 1 253 . 34 LYS CA C 60.57 . 1 254 . 34 LYS CB C 32.26 . 1 255 . 34 LYS CG C 25.35 . 1 256 . 34 LYS CD C 29.53 . 1 257 . 34 LYS CE C 42.05 . 1 258 . 34 LYS N N 120.4 . 1 259 . 35 GLU HA H 4.04 . 1 260 . 35 GLU HB2 H 2.33 . 2 261 . 35 GLU HB3 H 2.19 . 2 262 . 35 GLU HG2 H 2.46 . 1 263 . 35 GLU HG3 H 2.46 . 1 264 . 35 GLU H H 6.92 . 1 265 . 35 GLU C C 177.86 . 1 266 . 35 GLU CA C 59.01 . 1 267 . 35 GLU CB C 29.04 . 1 268 . 35 GLU CG C 35.79 . 1 269 . 35 GLU N N 118.39 . 1 270 . 36 LEU HA H 3.58 . 1 271 . 36 LEU HB2 H 1.67 . 1 272 . 36 LEU HB3 H 0.94 . 1 273 . 36 LEU HG H 1.71 . 1 274 . 36 LEU HD1 H 0.77 . 2 275 . 36 LEU HD2 H 0.61 . 2 276 . 36 LEU H H 8.16 . 1 277 . 36 LEU C C 179.56 . 1 278 . 36 LEU CA C 59.4 . 1 279 . 36 LEU CB C 42.39 . 1 280 . 36 LEU CG C 36.83 . 1 281 . 36 LEU CD1 C 28.48 . 2 282 . 36 LEU CD2 C 23.79 . 2 283 . 36 LEU N N 122.25 . 1 284 . 37 ILE HA H 3.22 . 1 285 . 37 ILE HB H 1.75 . 1 286 . 37 ILE HG2 H 0.78 . 1 287 . 37 ILE HD1 H 0.59 . 1 288 . 37 ILE H H 8.55 . 1 289 . 37 ILE C C 176.64 . 1 290 . 37 ILE CA C 66.44 . 1 291 . 37 ILE CB C 37.79 . 1 292 . 37 ILE CG1 C 20.66 . 1 293 . 37 ILE CG2 C 17.53 . 1 294 . 37 ILE CD1 C 12.83 . 1 295 . 37 ILE N N 121.13 . 1 296 . 38 ASN HA H 4.2 . 1 297 . 38 ASN HB2 H 2.71 . 2 298 . 38 ASN HB3 H 2.57 . 2 299 . 38 ASN H H 7.78 . 1 300 . 38 ASN HD21 H 7.18 . 2 301 . 38 ASN HD22 H 6.31 . 2 302 . 38 ASN C C 177.01 . 1 303 . 38 ASN CA C 55.88 . 1 304 . 38 ASN CB C 38.71 . 1 305 . 38 ASN N N 115.65 . 1 306 . 38 ASN ND2 N 109.86 . 1 307 . 39 ASN HA H 4.66 . 1 308 . 39 ASN HB2 H 3.03 . 2 309 . 39 ASN HB3 H 2.81 . 2 310 . 39 ASN H H 8.32 . 1 311 . 39 ASN HD21 H 7.56 . 2 312 . 39 ASN HD22 H 7.06 . 2 313 . 39 ASN C C 177.86 . 1 314 . 39 ASN CA C 55.1 . 1 315 . 39 ASN CB C 39.63 . 1 316 . 39 ASN N N 115.09 . 1 317 . 39 ASN ND2 N 112.03 . 1 318 . 40 GLU HA H 4.83 . 1 319 . 40 GLU HB2 H 1.73 . 1 320 . 40 GLU HB3 H 1.73 . 1 321 . 40 GLU HG2 H 2.79 . 2 322 . 40 GLU HG3 H 2.35 . 2 323 . 40 GLU H H 9.14 . 1 324 . 40 GLU C C 177.86 . 1 325 . 40 GLU CA C 55.88 . 1 326 . 40 GLU CB C 30.42 . 1 327 . 40 GLU CG C 34.22 . 1 328 . 40 GLU N N 115.01 . 1 329 . 41 LEU HA H 5.02 . 1 330 . 41 LEU HB2 H 2.05 . 1 331 . 41 LEU HB3 H 2.05 . 1 332 . 41 LEU HG H 1.46 . 1 333 . 41 LEU HD1 H 0.91 . 1 334 . 41 LEU HD2 H 1.78 . 1 335 . 41 LEU H H 7.81 . 1 336 . 41 LEU C C 177.37 . 1 337 . 41 LEU CA C 53.92 . 1 338 . 41 LEU CB C 40.09 . 1 339 . 41 LEU CG C 26.92 . 1 340 . 41 LEU CD1 C 26.13 . 1 341 . 41 LEU CD2 C 25.32 . 1 342 . 41 LEU N N 119.03 . 1 343 . 48 ILE HA H 3.93 . 1 344 . 48 ILE HB H 1.75 . 1 345 . 48 ILE HG12 H 0.75 . 1 346 . 48 ILE HG13 H 0.75 . 1 347 . 48 ILE H H 8.11 . 1 348 . 48 ILE C C 176.4 . 1 349 . 48 ILE CA C 62.92 . 1 350 . 48 ILE CB C 39.17 . 1 351 . 48 ILE CG1 C 22.74 . 1 352 . 48 ILE CG2 C 17.53 . 1 353 . 48 ILE N N 122.25 . 1 354 . 49 LYS HA H 4.47 . 1 355 . 49 LYS HB2 H 1.75 . 1 356 . 49 LYS HB3 H 1.75 . 1 357 . 49 LYS HG2 H 1.35 . 1 358 . 49 LYS HG3 H 1.35 . 1 359 . 49 LYS HD2 H 1.48 . 1 360 . 49 LYS HD3 H 1.48 . 1 361 . 49 LYS HE2 H 3.9 . 1 362 . 49 LYS HE3 H 3.9 . 1 363 . 49 LYS H H 8.76 . 1 364 . 49 LYS C C 176.77 . 1 365 . 49 LYS CA C 56.66 . 1 366 . 49 LYS CB C 32.68 . 1 367 . 49 LYS CG C 24.83 . 1 368 . 49 LYS CD C 28.48 . 1 369 . 49 LYS N N 127.57 . 1 370 . 50 GLU HA H 4.8 . 1 371 . 50 GLU HB2 H 2.28 . 2 372 . 50 GLU HB3 H 2.03 . 2 373 . 50 GLU HG2 H 2.28 . 2 374 . 50 GLU HG3 H 2.13 . 2 375 . 50 GLU H H 7.74 . 1 376 . 50 GLU C C 175.67 . 1 377 . 50 GLU CA C 53.92 . 1 378 . 50 GLU CB C 29.5 . 1 379 . 50 GLU CG C 35.27 . 1 380 . 50 GLU N N 120.08 . 1 381 . 51 GLN HA H 3.66 . 1 382 . 51 GLN HB2 H 2.16 . 2 383 . 51 GLN HB3 H 1.94 . 2 384 . 51 GLN HG2 H 2.35 . 1 385 . 51 GLN HG3 H 2.35 . 1 386 . 51 GLN H H 8.53 . 1 387 . 51 GLN HE21 H 7.91 . 2 388 . 51 GLN HE22 H 6.59 . 2 389 . 51 GLN C C 177.37 . 1 390 . 51 GLN CA C 58.62 . 1 391 . 51 GLN CB C 28.58 . 1 392 . 51 GLN CG C 33.18 . 1 393 . 51 GLN N N 126.2 . 1 394 . 51 GLN NE2 N 114.53 . 1 395 . 52 GLU HA H 4.09 . 1 396 . 52 GLU HB2 H 2.05 . 1 397 . 52 GLU HB3 H 2.05 . 1 398 . 52 GLU HG2 H 2.35 . 1 399 . 52 GLU HG3 H 2.35 . 1 400 . 52 GLU H H 9.15 . 1 401 . 52 GLU C C 178.95 . 1 402 . 52 GLU CA C 59.4 . 1 403 . 52 GLU CB C 29.04 . 1 404 . 52 GLU CG C 36.83 . 1 405 . 52 GLU N N 116.86 . 1 406 . 53 VAL HA H 3.63 . 1 407 . 53 VAL HB H 2.11 . 1 408 . 53 VAL HG1 H 1.02 . 2 409 . 53 VAL HG2 H 0.83 . 2 410 . 53 VAL H H 7.03 . 1 411 . 53 VAL C C 177.86 . 1 412 . 53 VAL CA C 66.05 . 1 413 . 53 VAL CB C 31.8 . 1 414 . 53 VAL CG1 C 22.22 . 2 415 . 53 VAL CG2 C 20.66 . 2 416 . 53 VAL N N 118.47 . 1 417 . 54 VAL HA H 3.36 . 1 418 . 54 VAL HB H 2.08 . 1 419 . 54 VAL HG1 H 0.9 . 2 420 . 54 VAL HG2 H 0.96 . 2 421 . 54 VAL H H 6.78 . 1 422 . 54 VAL C C 177.49 . 1 423 . 54 VAL CA C 67.62 . 1 424 . 54 VAL CB C 31.34 . 1 425 . 54 VAL CG1 C 24.31 . 2 426 . 54 VAL CG2 C 21.7 . 2 427 . 54 VAL N N 119.2 . 1 428 . 55 ASP HA H 4.28 . 1 429 . 55 ASP HB2 H 2.65 . 1 430 . 55 ASP HB3 H 2.65 . 1 431 . 55 ASP H H 8.64 . 1 432 . 55 ASP C C 178.95 . 1 433 . 55 ASP CA C 57.44 . 1 434 . 55 ASP CB C 39.63 . 1 435 . 55 ASP N N 120.08 . 1 436 . 56 LYS HA H 4.15 . 1 437 . 56 LYS HB2 H 1.97 . 1 438 . 56 LYS HB3 H 1.97 . 1 439 . 56 LYS HG2 H 1.51 . 1 440 . 56 LYS HG3 H 1.51 . 1 441 . 56 LYS HD2 H 1.65 . 1 442 . 56 LYS HD3 H 1.65 . 1 443 . 56 LYS H H 7.77 . 1 444 . 56 LYS C C 179.92 . 1 445 . 56 LYS CA C 58.62 . 1 446 . 56 LYS CB C 31.34 . 1 447 . 56 LYS CG C 24.83 . 1 448 . 56 LYS CD C 28.48 . 1 449 . 56 LYS CE C 42.05 . 1 450 . 56 LYS N N 120.08 . 1 451 . 57 VAL HA H 3.6 . 1 452 . 57 VAL HB H 2.35 . 1 453 . 57 VAL HG1 H 1.21 . 2 454 . 57 VAL HG2 H 0.83 . 2 455 . 57 VAL H H 8.05 . 1 456 . 57 VAL C C 177.37 . 1 457 . 57 VAL CA C 67.62 . 1 458 . 57 VAL CB C 31.34 . 1 459 . 57 VAL CG1 C 23.79 . 2 460 . 57 VAL CG2 C 20.66 . 2 461 . 57 VAL N N 122.98 . 1 462 . 58 MET HA H 4.03 . 1 463 . 58 MET HB2 H 2.33 . 2 464 . 58 MET HB3 H 1.89 . 2 465 . 58 MET HG2 H 2.84 . 1 466 . 58 MET HG3 H 2.84 . 1 467 . 58 MET HE H 3.1 . 1 468 . 58 MET H H 8.3 . 1 469 . 58 MET C C 178.46 . 1 470 . 58 MET CA C 57.44 . 1 471 . 58 MET CB C 30.88 . 1 472 . 58 MET CG C 33.18 . 1 473 . 58 MET CE C 39.44 . 1 474 . 58 MET N N 116.46 . 1 475 . 59 GLU HA H 4.04 . 1 476 . 59 GLU HB2 H 2.13 . 1 477 . 59 GLU HB3 H 2.13 . 1 478 . 59 GLU HG2 H 2.38 . 2 479 . 59 GLU HG3 H 2.27 . 2 480 . 59 GLU H H 8.27 . 1 481 . 59 GLU C C 179.19 . 1 482 . 59 GLU CA C 59.4 . 1 483 . 59 GLU CB C 29.5 . 1 484 . 59 GLU CG C 36.31 . 1 485 . 59 GLU N N 118.87 . 1 486 . 60 THR HA H 3.98 . 1 487 . 60 THR HB H 4.42 . 1 488 . 60 THR HG2 H 1.37 . 1 489 . 60 THR H H 8.01 . 1 490 . 60 THR C C 176.77 . 1 491 . 60 THR CA C 66.44 . 1 492 . 60 THR CB C 69.09 . 1 493 . 60 THR CG2 C 21.52 . 1 494 . 60 THR N N 116.46 . 1 495 . 61 LEU HA H 3.85 . 1 496 . 61 LEU HB2 H 1.7 . 2 497 . 61 LEU HB3 H 1.24 . 2 498 . 61 LEU HG H 1.7 . 1 499 . 61 LEU HD1 H 0.39 . 2 500 . 61 LEU HD2 H 0.07 . 2 501 . 61 LEU H H 7.81 . 1 502 . 61 LEU C C 177.98 . 1 503 . 61 LEU CA C 57.44 . 1 504 . 61 LEU CB C 40.09 . 1 505 . 61 LEU CG C 25.35 . 1 506 . 61 LEU CD1 C 21.7 . 1 507 . 61 LEU CD2 C 21.7 . 1 508 . 61 LEU N N 121.21 . 1 509 . 62 ASP HA H 4.39 . 1 510 . 62 ASP HB2 H 2.65 . 1 511 . 62 ASP HB3 H 2.65 . 1 512 . 62 ASP H H 7.74 . 1 513 . 62 ASP C C 178.71 . 1 514 . 62 ASP CA C 55.88 . 1 515 . 62 ASP CB C 41.01 . 1 516 . 62 ASP N N 116.78 . 1 517 . 63 GLU HA H 4.12 . 1 518 . 63 GLU HB2 H 2.11 . 1 519 . 63 GLU HB3 H 2.11 . 1 520 . 63 GLU HG2 H 2.38 . 1 521 . 63 GLU HG3 H 2.38 . 1 522 . 63 GLU H H 7.78 . 1 523 . 63 GLU C C 176.52 . 1 524 . 63 GLU CA C 57.84 . 1 525 . 63 GLU CB C 29.5 . 1 526 . 63 GLU CG C 36.31 . 1 527 . 63 GLU N N 119.76 . 1 528 . 64 ASP HA H 5.02 . 1 529 . 64 ASP HB2 H 2.57 . 1 530 . 64 ASP HB3 H 2.57 . 1 531 . 64 ASP H H 7.21 . 1 532 . 64 ASP C C 177.01 . 1 533 . 64 ASP CA C 52.36 . 1 534 . 64 ASP CB C 41.17 . 1 535 . 64 ASP N N 118.47 . 1 536 . 65 GLY HA2 H 3.93 . 2 537 . 65 GLY HA3 H 3.9 . 2 538 . 65 GLY H H 7.91 . 1 539 . 65 GLY C C 174.46 . 1 540 . 65 GLY CA C 47.66 . 1 541 . 65 GLY N N 108.33 . 1 542 . 66 ASP HA H 4.88 . 1 543 . 66 ASP HB2 H 2.81 . 2 544 . 66 ASP HB3 H 2.6 . 2 545 . 66 ASP H H 8.09 . 1 546 . 66 ASP C C 177.37 . 1 547 . 66 ASP CA C 54.31 . 1 548 . 66 ASP CB C 41.47 . 1 549 . 66 ASP N N 115.89 . 1 550 . 67 GLY HA2 H 4.12 . 2 551 . 67 GLY HA3 H 3.88 . 2 552 . 67 GLY H H 8.09 . 1 553 . 67 GLY C C 172.88 . 1 554 . 67 GLY CA C 44.92 . 1 555 . 67 GLY N N 109.86 . 1 556 . 68 GLU HA H 5.07 . 1 557 . 68 GLU HB2 H 1.97 . 1 558 . 68 GLU HB3 H 1.97 . 1 559 . 68 GLU HG2 H 2.38 . 2 560 . 68 GLU HG3 H 2.03 . 2 561 . 68 GLU H H 8.48 . 1 562 . 68 GLU C C 176.77 . 1 563 . 68 GLU CA C 55.49 . 1 564 . 68 GLU CB C 33.64 . 1 565 . 68 GLU CG C 36.83 . 1 566 . 68 GLU N N 119.03 . 1 567 . 69 CYS HA H 5.18 . 1 568 . 69 CYS HB2 H 3.11 . 2 569 . 69 CYS HB3 H 2.84 . 2 570 . 69 CYS H H 9.38 . 1 571 . 69 CYS C C 173.61 . 1 572 . 69 CYS CA C 57.46 . 1 573 . 69 CYS CB C 31.34 . 1 574 . 69 CYS N N 120.08 . 1 575 . 70 ASP HA H 5.34 . 1 576 . 70 ASP HB2 H 3.55 . 2 577 . 70 ASP HB3 H 2.79 . 2 578 . 70 ASP H H 8.58 . 1 579 . 70 ASP C C 176.04 . 1 580 . 70 ASP CA C 51.58 . 1 581 . 70 ASP CB C 42.39 . 1 582 . 70 ASP N N 122.82 . 1 583 . 71 PHE HA H 3.39 . 1 584 . 71 PHE HB2 H 2.6 . 1 585 . 71 PHE HB3 H 2.6 . 1 586 . 71 PHE H H 9.17 . 1 587 . 71 PHE C C 176.77 . 1 588 . 71 PHE CA C 61.8 . 1 589 . 71 PHE CB C 40.09 . 1 590 . 71 PHE N N 119.76 . 1 591 . 72 GLN HA H 3.55 . 1 592 . 72 GLN HB2 H 2.13 . 1 593 . 72 GLN HB3 H 2.13 . 1 594 . 72 GLN HG2 H 2.3 . 1 595 . 72 GLN HG3 H 2.3 . 1 596 . 72 GLN H H 7.93 . 1 597 . 72 GLN HE21 H 7.32 . 2 598 . 72 GLN HE22 H 6.7 . 2 599 . 72 GLN C C 178.71 . 1 600 . 72 GLN CA C 59.4 . 1 601 . 72 GLN CB C 28.12 . 1 602 . 72 GLN CG C 34.22 . 1 603 . 72 GLN N N 117.67 . 1 604 . 72 GLN NE2 N 111.23 . 1 605 . 73 GLU HA H 4.01 . 1 606 . 73 GLU HB2 H 2.35 . 2 607 . 73 GLU HB3 H 2.09 . 2 608 . 73 GLU HG2 H 2.46 . 2 609 . 73 GLU HG3 H 2.33 . 2 610 . 73 GLU H H 8.33 . 1 611 . 73 GLU C C 178.71 . 1 612 . 73 GLU CA C 59.4 . 1 613 . 73 GLU CB C 29.96 . 1 614 . 73 GLU CG C 37.35 . 1 615 . 73 GLU N N 122.42 . 1 616 . 74 PHE HA H 4.39 . 1 617 . 74 PHE HB2 H 3.33 . 2 618 . 74 PHE HB3 H 3.22 . 2 619 . 74 PHE H H 8.62 . 1 620 . 74 PHE C C 175.92 . 1 621 . 74 PHE CA C 60.57 . 1 622 . 74 PHE CB C 38.25 . 1 623 . 74 PHE N N 121.77 . 1 624 . 75 MET HA H 3.68 . 1 625 . 75 MET HB2 H 1.94 . 2 626 . 75 MET HB3 H 1.48 . 2 627 . 75 MET HG2 H 1.72 . 1 628 . 75 MET HG3 H 1.72 . 1 629 . 75 MET H H 8.00 . 1 630 . 75 MET C C 179.56 . 1 631 . 75 MET CA C 55.49 . 1 632 . 75 MET CB C 29.96 . 1 633 . 75 MET CG C 31.09 . 1 634 . 75 MET N N 118.47 . 1 635 . 76 ALA HA H 4.01 . 1 636 . 76 ALA HB H 1.24 . 1 637 . 76 ALA H H 7.86 . 1 638 . 76 ALA C C 180.77 . 1 639 . 76 ALA CA C 55.1 . 1 640 . 76 ALA CB C 17.07 . 1 641 . 76 ALA N N 125.88 . 1 642 . 77 PHE HA H 4.31 . 1 643 . 77 PHE HB2 H 3.06 . 2 644 . 77 PHE HB3 H 2.81 . 2 645 . 77 PHE H H 7.99 . 1 646 . 77 PHE C C 178.59 . 1 647 . 77 PHE CA C 62.53 . 1 648 . 77 PHE CB C 39.17 . 1 649 . 77 PHE N N 117.42 . 1 650 . 78 VAL HA H 3.44 . 1 651 . 78 VAL HB H 1.73 . 1 652 . 78 VAL HG1 H 0.48 . 2 653 . 78 VAL HG2 H 0.77 . 2 654 . 78 VAL H H 8.44 . 1 655 . 78 VAL C C 180.16 . 1 656 . 78 VAL CA C 67.23 . 1 657 . 78 VAL CB C 31.34 . 1 658 . 78 VAL CG1 C 22.66 . 2 659 . 78 VAL CG2 C 21.7 . 2 660 . 78 VAL N N 117.75 . 1 661 . 79 SER HA H 3.66 . 1 662 . 79 SER HB2 H 3.96 . 1 663 . 79 SER HB3 H 3.96 . 1 664 . 79 SER H H 8.63 . 1 665 . 79 SER C C 175.55 . 1 666 . 79 SER CA C 63.7 . 1 667 . 79 SER CB C 63.7 . 1 668 . 79 SER N N 119.84 . 1 669 . 80 MET HA H 3.93 . 1 670 . 80 MET HB2 H 2.22 . 2 671 . 80 MET HB3 H 1.92 . 2 672 . 80 MET HG2 H 2.52 . 2 673 . 80 MET HG3 H 2.35 . 2 674 . 80 MET H H 7.83 . 1 675 . 80 MET C C 178.34 . 1 676 . 80 MET CA C 59.4 . 1 677 . 80 MET CB C 33.18 . 1 678 . 80 MET CG C 31.61 . 1 679 . 80 MET N N 122.82 . 1 680 . 81 VAL HA H 3.39 . 1 681 . 81 VAL HB H 2.05 . 1 682 . 81 VAL HG1 H 1.1 . 2 683 . 81 VAL HG2 H 0.94 . 2 684 . 81 VAL H H 7.8 . 1 685 . 81 VAL C C 177.49 . 1 686 . 81 VAL CA C 67.23 . 1 687 . 81 VAL CB C 31.34 . 1 688 . 81 VAL CG1 C 23.27 . 1 689 . 81 VAL CG2 C 23.27 . 1 690 . 81 VAL N N 116.94 . 1 691 . 82 THR HA H 3.68 . 1 692 . 82 THR HB H 4.26 . 1 693 . 82 THR HG2 H 1.05 . 1 694 . 82 THR H H 8.13 . 1 695 . 82 THR C C 176.77 . 1 696 . 82 THR CA C 69.18 . 1 697 . 82 THR CB C 67.62 . 1 698 . 82 THR CG2 C 21.14 . 1 699 . 82 THR N N 115.98 . 1 700 . 83 THR HA H 3.74 . 1 701 . 83 THR HB H 3.28 . 1 702 . 83 THR HG2 H 0.59 . 1 703 . 83 THR H H 7.87 . 1 704 . 83 THR C C 174.34 . 1 705 . 83 THR CA C 64.1 . 1 706 . 83 THR CB C 68.63 . 1 707 . 83 THR CG2 C 21.7 . 1 708 . 83 THR N N 111.31 . 1 709 . 84 ALA HA H 4.41 . 1 710 . 84 ALA HB H 1.61 . 1 711 . 84 ALA H H 7.24 . 1 712 . 84 ALA C C 177.49 . 1 713 . 84 ALA CA C 52.36 . 1 714 . 84 ALA CB C 20.29 . 1 715 . 84 ALA N N 121.37 . 1 716 . 85 CYS HA H 4.75 . 1 717 . 85 CYS HB2 H 2.98 . 2 718 . 85 CYS HB3 H 2.73 . 2 719 . 85 CYS H H 7.49 . 1 720 . 85 CYS CA C 59.79 . 1 721 . 85 CYS CB C 29.94 . 1 722 . 85 CYS N N 116.14 . 1 723 . 88 PHE HA H 3.98 . 1 724 . 88 PHE HB2 H 2.41 . 1 725 . 88 PHE HB3 H 2.41 . 1 726 . 88 PHE C C 175.8 . 1 727 . 88 PHE CA C 60.8 . 1 728 . 88 PHE CB C 39.63 . 1 729 . 89 PHE HA H 3.98 . 1 730 . 89 PHE HB2 H 3.3 . 2 731 . 89 PHE HB3 H 2.95 . 2 732 . 89 PHE H H 7.45 . 1 733 . 89 PHE C C 175.43 . 1 734 . 89 PHE CA C 58.62 . 1 735 . 89 PHE CB C 39.17 . 1 736 . 89 PHE N N 114.2 . 1 737 . 90 GLU HA H 4.17 . 1 738 . 90 GLU HB2 H 1.97 . 2 739 . 90 GLU HB3 H 1.81 . 2 740 . 90 GLU HG2 H 2.16 . 1 741 . 90 GLU HG3 H 2.16 . 1 742 . 90 GLU H H 7.56 . 1 743 . 90 GLU C C 175.92 . 1 744 . 90 GLU CA C 56.66 . 1 745 . 90 GLU CB C 29.96 . 1 746 . 90 GLU CG C 36.31 . 1 747 . 90 GLU N N 120.08 . 1 748 . 91 HIS HA H 4.66 . 1 749 . 91 HIS HB2 H 3.14 . 2 750 . 91 HIS HB3 H 3.06 . 2 751 . 91 HIS H H 8.08 . 1 752 . 91 HIS C C 173.61 . 1 753 . 91 HIS CA C 55.1 . 1 754 . 91 HIS CB C 29.5 . 1 755 . 91 HIS N N 119.44 . 1 756 . 92 GLU HA H 4.04 . 1 757 . 92 GLU HB2 H 2.00 . 2 758 . 92 GLU HB3 H 1.86 . 2 759 . 92 GLU HG2 H 2.16 . 1 760 . 92 GLU HG3 H 2.16 . 1 761 . 92 GLU H H 8.09 . 1 762 . 92 GLU CA C 57.84 . 1 763 . 92 GLU CB C 30.88 . 1 764 . 92 GLU CG C 36.4 . 1 765 . 92 GLU N N 127.41 . 1 stop_ save_ save_chemical_shift_assignment_set_two _Saveframe_category assigned_chemical_shifts _Details ; This save frame contains one set of peak assignments for the protein segment from residues 1 to 15. Multiple resonances were not reported for all residues in this segment. ; loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name apo-S100beta _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 HA H 4.66 . 1 2 . 2 SER H H 10.23 . 1 3 . 2 SER C C 174.7 . 1 4 . 2 SER CA C 57.05 . 1 5 . 2 SER CB C 65.36 . 1 6 . 4 LEU HA H 4.04 . 1 7 . 4 LEU HB2 H 1.89 . 2 8 . 4 LEU HB3 H 1.75 . 2 9 . 4 LEU HG H 1.21 . 1 10 . 4 LEU HD1 H 0.99 . 2 11 . 4 LEU HD2 H 0.75 . 2 12 . 4 LEU H H 8.94 . 1 13 . 4 LEU C C 178.46 . 1 14 . 4 LEU CA C 58.62 . 1 15 . 4 LEU CB C 41.93 . 1 16 . 4 LEU CG C 29.00 . 1 17 . 4 LEU CD1 C 26.92 . 1 18 . 4 LEU CD2 C 26.4 . 1 19 . 4 LEU N N 121.37 . 1 20 . 5 GLU HA H 3.28 . 1 21 . 5 GLU HB2 H 2.24 . 1 22 . 5 GLU HB3 H 2.24 . 1 23 . 5 GLU H H 8.09 . 1 24 . 5 GLU C C 178.59 . 1 25 . 5 GLU CA C 59.79 . 1 26 . 5 GLU CB C 29.5 . 1 27 . 5 GLU CG C 37.88 . 1 28 . 5 GLU N N 120.00 . 1 29 . 6 LYS HA H 3.9 . 1 30 . 6 LYS HB2 H 1.89 . 1 31 . 6 LYS HB3 H 1.89 . 1 32 . 6 LYS HG2 H 1.43 . 1 33 . 6 LYS HG3 H 1.43 . 1 34 . 6 LYS HD2 H 1.65 . 1 35 . 6 LYS HD3 H 1.65 . 1 36 . 6 LYS HE2 H 2.9 . 1 37 . 6 LYS HE3 H 2.9 . 1 38 . 6 LYS H H 8.57 . 1 39 . 6 LYS C C 179.8 . 1 40 . 6 LYS CA C 60.31 . 1 41 . 6 LYS CB C 32.72 . 1 42 . 6 LYS CG C 25.87 . 1 43 . 6 LYS CD C 29.53 . 1 44 . 6 LYS CE C 36.31 . 1 45 . 6 LYS N N 117.5 . 1 46 . 7 ALA HA H 4.28 . 1 47 . 7 ALA HB H 1.65 . 1 48 . 7 ALA H H 8.04 . 1 49 . 7 ALA C C 179.31 . 1 50 . 7 ALA CA C 55.1 . 1 51 . 7 ALA CB C 17.99 . 1 52 . 7 ALA N N 123.54 . 1 53 . 9 VAL HA H 3.52 . 1 54 . 9 VAL HB H 2.24 . 1 55 . 9 VAL HG1 H 1.24 . 2 56 . 9 VAL HG2 H 0.97 . 2 57 . 9 VAL H H 8.5 . 1 58 . 9 VAL C C 177.86 . 1 59 . 9 VAL CA C 67.23 . 1 60 . 9 VAL CB C 31.34 . 1 61 . 9 VAL CG1 C 23.27 . 2 62 . 9 VAL CG2 C 21.7 . 2 63 . 9 VAL N N 119.2 . 1 64 . 11 LEU HA H 4.12 . 1 65 . 11 LEU HB2 H 2.52 . 1 66 . 11 LEU HB3 H 2.52 . 1 67 . 11 LEU HG H 1.81 . 1 68 . 11 LEU HD1 H 1.08 . 1 69 . 11 LEU HD2 H 0.96 . 1 70 . 11 LEU H H 8.29 . 1 71 . 11 LEU C C 179.43 . 1 72 . 11 LEU CA C 59.03 . 1 73 . 11 LEU CB C 42.39 . 1 74 . 11 LEU CG C 27.44 . 1 75 . 11 LEU CD1 C 26.08 . 2 76 . 11 LEU CD2 C 24.94 . 2 77 . 11 LEU N N 119.76 . 1 78 . 12 ILE HA H 3.39 . 1 79 . 12 ILE HB H 1.67 . 1 80 . 12 ILE HG12 H 1.81 . 1 81 . 12 ILE HG13 H 1.81 . 1 82 . 12 ILE HG2 H 0.1 . 1 83 . 12 ILE HD1 H 0.1 . 1 84 . 12 ILE H H 8.44 . 1 85 . 12 ILE C C 177.86 . 1 86 . 12 ILE CA C 66.05 . 1 87 . 12 ILE CB C 38.25 . 1 88 . 12 ILE CG1 C 38.25 . 1 89 . 12 ILE N N 121.21 . 1 90 . 15 PHE HA H 3.52 . 1 91 . 15 PHE HB2 H 3.14 . 2 92 . 15 PHE HB3 H 2.68 . 2 93 . 15 PHE H H 8.47 . 1 94 . 15 PHE C C 177.74 . 1 95 . 15 PHE CA C 62.19 . 1 96 . 15 PHE CB C 39.17 . 1 97 . 15 PHE N N 119.76 . 1 stop_ save_ save_chemical_shift_assignment_set_three _Saveframe_category assigned_chemical_shifts _Details ; This save frame contains one set of peak assignments for the protein segment from residues 1 to 15. Multiple resonances were not reported for all residues in this segment. ; loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name apo-S100beta _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 HA H 4.66 . 1 2 . 2 SER H H 9.95 . 1 3 . 2 SER C C 174.7 . 1 4 . 2 SER CA C 57.44 . 1 5 . 2 SER CB C 65.36 . 1 6 . 2 SER N N 120.73 . 1 7 . 4 LEU HA H 4.04 . 1 8 . 4 LEU HB2 H 1.89 . 2 9 . 4 LEU HB3 H 1.78 . 2 10 . 4 LEU HG H 1.21 . 1 11 . 4 LEU HD1 H 0.99 . 2 12 . 4 LEU HD2 H 0.75 . 2 13 . 4 LEU H H 9.01 . 1 14 . 4 LEU C C 178.46 . 1 15 . 4 LEU CA C 58.62 . 1 16 . 4 LEU CB C 41.47 . 1 17 . 4 LEU CG C 29.00 . 1 18 . 4 LEU CD1 C 26.92 . 2 19 . 4 LEU CD2 C 26.4 . 2 20 . 4 LEU N N 121.93 . 1 21 . 5 GLU HA H 3.33 . 1 22 . 5 GLU HB2 H 2.00 . 1 23 . 5 GLU HB3 H 2.00 . 1 24 . 5 GLU H H 7.73 . 1 25 . 5 GLU C C 178.46 . 1 26 . 5 GLU CA C 59.4 . 1 27 . 5 GLU CB C 29.5 . 1 28 . 5 GLU CG C 37.88 . 1 29 . 5 GLU N N 118.47 . 1 30 . 6 LYS HA H 3.98 . 1 31 . 6 LYS HB2 H 1.94 . 1 32 . 6 LYS HB3 H 1.94 . 1 33 . 6 LYS HG2 H 1.48 . 1 34 . 6 LYS HG3 H 1.48 . 1 35 . 6 LYS HD2 H 1.73 . 1 36 . 6 LYS HD3 H 1.73 . 1 37 . 6 LYS HE2 H 2.98 . 1 38 . 6 LYS HE3 H 2.98 . 1 39 . 6 LYS H H 7.88 . 1 40 . 6 LYS C C 179.8 . 1 41 . 6 LYS CA C 59.79 . 1 42 . 6 LYS CB C 32.26 . 1 43 . 6 LYS CG C 25.87 . 1 44 . 6 LYS CD C 29.53 . 1 45 . 6 LYS CE C 36.31 . 1 46 . 6 LYS N N 118.15 . 1 47 . 7 ALA HA H 4.28 . 1 48 . 7 ALA HB H 1.67 . 1 49 . 7 ALA H H 8.18 . 1 50 . 7 ALA C C 179.31 . 1 51 . 7 ALA CA C 55.1 . 1 52 . 7 ALA CB C 17.53 . 1 53 . 7 ALA N N 123.3 . 1 54 . 9 VAL HA H 3.52 . 1 55 . 9 VAL HB H 2.24 . 1 56 . 9 VAL HG1 H 1.26 . 2 57 . 9 VAL HG2 H 0.99 . 2 58 . 9 VAL H H 8.34 . 1 59 . 9 VAL C C 177.86 . 1 60 . 9 VAL CA C 67.23 . 1 61 . 9 VAL CB C 31.34 . 1 62 . 9 VAL CG1 C 23.27 . 2 63 . 9 VAL CG2 C 21.7 . 2 64 . 9 VAL N N 119.2 . 1 65 . 11 LEU HA H 4.12 . 1 66 . 11 LEU HB2 H 2.52 . 1 67 . 11 LEU HB3 H 2.52 . 1 68 . 11 LEU HG H 1.81 . 1 69 . 11 LEU HD1 H 0.96 . 2 70 . 11 LEU HD2 H 1.08 . 2 71 . 11 LEU H H 8.26 . 1 72 . 11 LEU C C 179.43 . 1 73 . 11 LEU CA C 59.03 . 1 74 . 11 LEU CB C 42.39 . 1 75 . 11 LEU CG C 27.44 . 1 76 . 11 LEU CD1 C 26.08 . 2 77 . 11 LEU CD2 C 24.94 . 2 78 . 11 LEU N N 119.6 . 1 79 . 12 ILE HA H 3.39 . 1 80 . 12 ILE HB H 1.67 . 1 81 . 12 ILE HG12 H 1.81 . 1 82 . 12 ILE HG13 H 1.81 . 1 83 . 12 ILE HG2 H 0.1 . 1 84 . 12 ILE HD1 H 0.1 . 1 85 . 12 ILE H H 8.39 . 1 86 . 12 ILE C C 177.86 . 1 87 . 12 ILE CA C 66.05 . 1 88 . 12 ILE CB C 38.25 . 1 89 . 12 ILE CG1 C 38.25 . 1 90 . 12 ILE N N 121.21 . 1 91 . 15 PHE HA H 3.52 . 1 92 . 15 PHE HB2 H 3.14 . 2 93 . 15 PHE HB3 H 2.68 . 2 94 . 15 PHE H H 8.43 . 1 95 . 15 PHE C C 177.74 . 1 96 . 15 PHE CA C 62.19 . 1 97 . 15 PHE CB C 39.17 . 1 98 . 15 PHE N N 119.84 . 1 stop_ save_ save_chemical_shift_assignment_set_four _Saveframe_category assigned_chemical_shifts _Details ; This save frame contains one set of peak assignments for the protein segment from residues 1 to 15. Multiple resonances were not reported for all residues in this segment. ; loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name apo-S100beta _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 4 LEU HA H 4.04 . 1 2 . 4 LEU HB2 H 1.89 . 2 3 . 4 LEU HB3 H 1.75 . 2 4 . 4 LEU HG H 1.21 . 1 5 . 4 LEU HD1 H 0.99 . 2 6 . 4 LEU HD2 H 0.75 . 2 7 . 4 LEU H H 8.92 . 1 8 . 4 LEU C C 178.46 . 1 9 . 4 LEU CA C 58.62 . 1 10 . 4 LEU CB C 41.93 . 1 11 . 4 LEU CG C 29.00 . 1 12 . 4 LEU CD1 C 26.92 . 2 13 . 4 LEU CD2 C 26.4 . 2 14 . 4 LEU N N 121.62 . 1 15 . 6 LYS HA H 3.9 . 1 16 . 6 LYS HB2 H 1.89 . 1 17 . 6 LYS HB3 H 1.89 . 1 18 . 6 LYS HG2 H 1.48 . 1 19 . 6 LYS HG3 H 1.48 . 1 20 . 6 LYS HD2 H 1.73 . 1 21 . 6 LYS HD3 H 1.73 . 1 22 . 6 LYS HE2 H 2.98 . 1 23 . 6 LYS HE3 H 2.98 . 1 24 . 6 LYS H H 8.51 . 1 25 . 6 LYS C C 179.8 . 1 26 . 6 LYS CA C 60.31 . 1 27 . 6 LYS CB C 32.72 . 1 28 . 6 LYS CG C 25.87 . 1 29 . 6 LYS CD C 29.53 . 1 30 . 6 LYS CE C 36.31 . 1 31 . 6 LYS N N 117.59 . 1 stop_ save_ save_chemical_shift_assignment_set_five _Saveframe_category assigned_chemical_shifts _Details ; This save frame contains one set of peak assignments reported for residues in the protein segment from residues 41 to 46. ; loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name apo-S100beta _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 . 42 SER HA H 4.01 . 1 2 . 42 SER HB2 H 3.85 . 1 3 . 42 SER HB3 H 3.85 . 1 4 . 42 SER H H 6.7 . 1 5 . 42 SER C C 176.52 . 1 6 . 42 SER CA C 62.68 . 1 7 . 42 SER CB C 61.92 . 1 8 . 42 SER N N 111.79 . 1 9 . 43 HIS HA H 4.64 . 1 10 . 43 HIS HB2 H 3.6 . 2 11 . 43 HIS HB3 H 3.33 . 2 12 . 43 HIS H H 9.71 . 1 13 . 43 HIS C C 179.07 . 1 14 . 43 HIS CA C 59.4 . 1 15 . 43 HIS CB C 27.2 . 1 16 . 43 HIS N N 122.9 . 1 17 . 44 PHE HA H 4.64 . 1 18 . 44 PHE HB2 H 3.41 . 1 19 . 44 PHE HB3 H 3.41 . 1 20 . 44 PHE H H 8.47 . 1 21 . 44 PHE C C 178.59 . 1 22 . 44 PHE CA C 57.84 . 1 23 . 44 PHE CB C 36.41 . 1 24 . 44 PHE N N 123.86 . 1 25 . 45 LEU HA H 4.04 . 1 26 . 45 LEU HB2 H 1.75 . 1 27 . 45 LEU HB3 H 1.75 . 1 28 . 45 LEU HG H 1.62 . 1 29 . 45 LEU HD1 H 0.75 . 1 30 . 45 LEU HD2 H 0.75 . 1 31 . 45 LEU H H 8.33 . 1 32 . 45 LEU C C 177.74 . 1 33 . 45 LEU CA C 56.4 . 1 34 . 45 LEU CB C 41.47 . 1 35 . 45 LEU CG C 26.4 . 1 36 . 45 LEU CD1 C 23.27 . 1 37 . 45 LEU CD2 C 23.27 . 1 38 . 45 LEU N N 115.09 . 1 39 . 46 GLU HA H 4.23 . 1 40 . 46 GLU HB2 H 2.24 . 1 41 . 46 GLU HB3 H 2.24 . 1 42 . 46 GLU HG2 H 2.79 . 2 43 . 46 GLU HG3 H 2.35 . 2 44 . 46 GLU H H 7.35 . 1 45 . 46 GLU C C 177.25 . 1 46 . 46 GLU CA C 57.84 . 1 47 . 46 GLU CB C 30.42 . 1 48 . 46 GLU CG C 36.83 . 1 49 . 46 GLU N N 118.63 . 1 50 . 47 GLU HA H 4.64 . 1 51 . 47 GLU HB2 H 1.97 . 1 52 . 47 GLU HB3 H 1.97 . 1 53 . 47 GLU HG2 H 2.22 . 1 54 . 47 GLU HG3 H 2.22 . 1 55 . 47 GLU H H 7.64 . 1 56 . 47 GLU C C 174.58 . 1 57 . 47 GLU CA C 54.31 . 1 58 . 47 GLU CB C 29.96 . 1 59 . 47 GLU CG C 35.27 . 1 60 . 47 GLU N N 119.28 . 1 stop_ save_ save_chemical_shift_assignment_set_six _Saveframe_category assigned_chemical_shifts _Details ; This save frame contains one set of peak assignments reported for residues in the protein segment from residues 41 to 46. ; loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name apo-S100beta _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 . 42 SER HA H 3.96 . 1 2 . 42 SER HB2 H 3.79 . 1 3 . 42 SER HB3 H 3.79 . 1 4 . 42 SER H H 6.71 . 1 5 . 42 SER C C 176.28 . 1 6 . 42 SER CA C 62.68 . 1 7 . 42 SER CB C 61.9 . 1 8 . 42 SER N N 112.27 . 1 9 . 43 HIS HA H 4.61 . 1 10 . 43 HIS HB2 H 3.49 . 2 11 . 43 HIS HB3 H 3.36 . 2 12 . 43 HIS H H 9.57 . 1 13 . 43 HIS C C 179.31 . 1 14 . 43 HIS CA C 59.79 . 1 15 . 43 HIS CB C 26.74 . 1 16 . 43 HIS N N 122.25 . 1 17 . 44 PHE HA H 4.64 . 1 18 . 44 PHE HB2 H 3.44 . 1 19 . 44 PHE HB3 H 3.44 . 1 20 . 44 PHE H H 8.33 . 1 21 . 44 PHE C C 178.46 . 1 22 . 44 PHE CA C 57.84 . 1 23 . 44 PHE CB C 36.41 . 1 24 . 44 PHE N N 123.78 . 1 25 . 45 LEU HA H 4.07 . 1 26 . 45 LEU HB2 H 1.73 . 1 27 . 45 LEU HB3 H 1.73 . 1 28 . 45 LEU HG H 1.59 . 1 29 . 45 LEU HD1 H 0.75 . 1 30 . 45 LEU HD2 H 0.75 . 1 31 . 45 LEU H H 8.28 . 1 32 . 45 LEU C C 177.74 . 1 33 . 45 LEU CA C 56.4 . 1 34 . 45 LEU CB C 41.47 . 1 35 . 45 LEU CG C 26.4 . 1 36 . 45 LEU CD1 C 23.27 . 1 37 . 45 LEU CD2 C 23.27 . 1 38 . 45 LEU N N 115.41 . 1 39 . 46 GLU HA H 4.23 . 1 40 . 46 GLU HB2 H 2.24 . 1 41 . 46 GLU HB3 H 2.24 . 1 42 . 46 GLU HG2 H 2.79 . 2 43 . 46 GLU HG3 H 2.35 . 2 44 . 46 GLU H H 7.35 . 1 45 . 46 GLU C C 177.25 . 1 46 . 46 GLU CA C 57.84 . 1 47 . 46 GLU CB C 30.42 . 1 48 . 46 GLU CG C 36.83 . 1 49 . 46 GLU N N 118.63 . 1 50 . 47 GLU HA H 4.58 . 1 51 . 47 GLU HB2 H 1.97 . 1 52 . 47 GLU HB3 H 1.97 . 1 53 . 47 GLU HG2 H 2.22 . 1 54 . 47 GLU HG3 H 2.22 . 1 55 . 47 GLU H H 7.67 . 1 56 . 47 GLU C C 174.58 . 1 57 . 47 GLU CA C 54.31 . 1 58 . 47 GLU CB C 29.96 . 1 59 . 47 GLU CG C 35.27 . 1 60 . 47 GLU N N 119.36 . 1 stop_ save_ save_chemical_shift_assignment_set_seven _Saveframe_category assigned_chemical_shifts _Details ; This save frame contains one set of peak assignments reported for residues in the protein segment from residues 41 to 46. Multiple resonances were not reported for all residues in this segment. ; loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name apo-S100beta _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 . 42 SER HA H 4.04 . 1 2 . 42 SER HB2 H 3.88 . 1 3 . 42 SER HB3 H 3.88 . 1 4 . 42 SER H H 6.78 . 1 5 . 42 SER C C 176.4 . 1 6 . 42 SER CA C 62.68 . 1 7 . 42 SER CB C 61.9 . 1 8 . 42 SER N N 112.75 . 1 9 . 43 HIS HA H 4.69 . 1 10 . 43 HIS HB2 H 3.49 . 2 11 . 43 HIS HB3 H 3.33 . 2 12 . 43 HIS H H 9.46 . 1 13 . 43 HIS C C 179.31 . 1 14 . 43 HIS CA C 59.4 . 1 15 . 43 HIS CB C 27.2 . 1 16 . 43 HIS N N 121.37 . 1 17 . 45 LEU HA H 4.07 . 1 18 . 45 LEU HB2 H 1.75 . 1 19 . 45 LEU HB3 H 1.75 . 1 20 . 45 LEU HG H 1.62 . 1 21 . 45 LEU HD1 H 0.78 . 1 22 . 45 LEU HD2 H 0.78 . 1 23 . 45 LEU H H 8.15 . 1 24 . 45 LEU C C 177.62 . 1 25 . 45 LEU CA C 56.4 . 1 26 . 45 LEU CB C 41.47 . 1 27 . 45 LEU CG C 26.4 . 1 28 . 45 LEU CD1 C 23.27 . 1 29 . 45 LEU CD2 C 23.27 . 1 30 . 45 LEU N N 115.33 . 1 31 . 46 GLU HA H 4.23 . 1 32 . 46 GLU HB2 H 2.24 . 1 33 . 46 GLU HB3 H 2.24 . 1 34 . 46 GLU HG2 H 2.79 . 2 35 . 46 GLU HG3 H 2.35 . 2 36 . 46 GLU H H 7.32 . 1 37 . 46 GLU C C 177.25 . 1 38 . 46 GLU CA C 57.84 . 1 39 . 46 GLU CB C 30.42 . 1 40 . 46 GLU CG C 36.83 . 1 41 . 46 GLU N N 118.63 . 1 42 . 47 GLU HA H 4.64 . 1 43 . 47 GLU HB2 H 1.97 . 1 44 . 47 GLU HB3 H 1.97 . 1 45 . 47 GLU HG2 H 2.22 . 1 46 . 47 GLU HG3 H 2.22 . 1 47 . 47 GLU H H 7.63 . 1 48 . 47 GLU C C 174.58 . 1 49 . 47 GLU CA C 54.31 . 1 50 . 47 GLU CB C 29.96 . 1 51 . 47 GLU CG C 35.27 . 1 52 . 47 GLU N N 119.52 . 1 stop_ save_