data_5103 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignments of the calcium binding protein S100P ; _BMRB_accession_number 5103 _BMRB_flat_file_name bmr5103.str _Entry_type original _Submission_date 2001-08-10 _Accession_date 2001-08-10 _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 Volk David E . 2 Thiviyanathan Varatharasa . . 3 Gorenstein David G . 4 Luxon Bruce A . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 448 "13C chemical shifts" 324 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-09-02 original BMRB . stop_ _Original_release_date 2015-09-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure of the Apo-S100P protein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15213440 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Y. C. . 2 Volk David E. . 3 Thiviyanathan Varatharasa . . 4 Kleerekoper Q. . . 5 Gribenko A. V. . 6 Zhang S. . . 7 Gorenstein David G. . 8 Makhatadze G. I. . 9 Luxon Bruce A. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 29 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 399 _Page_last 402 _Year 2004 _Details . loop_ _Keyword 'calcium binding proteins' 's100 family' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_reference_1 _Saveframe_category citation _Citation_full ; Gribenko A, Lopez MM, Richardson JM 3rd, Makhatadze GI. Cloning, overexpression, purification, and spectroscopic characterization ofhuman S100P. Protein Sci. 1998 Jan;7(1):211-5. ; _Citation_title ; Cloning, overexpression, purification, and spectroscopic characterization of human S100P. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9514277 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gribenko A . . 2 Lopez 'M M' M. . 3 Richardson 'J M' M. 3rd 4 Makhatadze 'G I' I. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein science : a publication of the Protein Society' _Journal_volume 7 _Journal_issue 1 _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 211 _Page_last 215 _Year 1998 _Details ; The calcium-binding protein S100P has been found to be associated with human prostate cancer. We have overexpressed S100P in Escherichia coli using a T7 expression system. A rapid two-step procedure for the isolation of overexpressed S100P leads to a preparation of >95% pure protein with a yield of approximately 150 mg per liter of culture. The structural integrity of recombinant S100P was analyzed using CD and fluorescence spectroscopic techniques. The far-UV CD shows that secondary structure of recombinant S100P consists predominantly of a-helical structure. Both near-UV CD and tyrosine fluorescence spectra show that aromatic residues are involved in the formation of a specific, well packed structure, indicating that the recombinant S100P protein adopts a compact folded conformation. Ca2+ has a profound effect on S100P structure. Near-UV CD and fluorescence intensity of both internal (tyrosine) and external (ANS) probes suggest significant structural rearrangements in the tertiary structure of the molecule. The similarity of far-UV CD spectrum of S100P in the presence and in the absence of Ca2+ suggests that Ca2+ binding has only minor effects on secondary structure. ; save_ save_ref_2 _Saveframe_category citation _Citation_full ; Guerreiro Da Silva ID, Hu YF, Russo IH, Ao X, Salicioni AM, Yang X, Russo J. S100P calcium-binding protein overexpression is associated with immortalization of human breast epithelial cells in vitro and early stages of breast cancer development in vivo. Int J Oncol. 2000 Feb;16(2):231-40. ; _Citation_title ; S100P calcium-binding protein overexpression is associated with immortalization of human breast epithelial cells in vitro and early stages of breast cancer development in vivo. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10639564 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Guerreiro Da Silva' 'I D' D. . 2 Hu 'Y F' F. . 3 Russo 'I H' H. . 4 Ao X . . 5 Salicioni 'A M' M. . 6 Yang X . . 7 Russo J . . stop_ _Journal_abbreviation 'Int. J. Oncol.' _Journal_name_full 'International journal of oncology' _Journal_volume 16 _Journal_issue 2 _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 231 _Page_last 240 _Year 2000 _Details ; The mechanism of cell immortalization of human breast epithelial cells leading to neoplastic transformation is not clear. The isolation and characterization of a spontaneously immortalized human breast epithelial cell line, MCF-10F, have provided a valuable tool to identify genes involved in this process. Using the technique of differential display, we have identified seven cDNA bands differentially displayed in the MCF-10F cells when compared with the mortal S130 cells from which MCF-10F was originated. One of these bands was isolated and cloned. Sequence analysis revealed 99% homology to the EF-hand calcium-binding protein S100P (Placental). The clone was overexpressed in the immortal cell line MCF-10F when compared to the mortal counterpart S130 or other primary cultures of human breast epithelial cells. In addition, it was highly expressed in chemically transformed breast epithelial cell lines (BP1E and D3. 1), breast cancer cell line T47D, as well as in three invasive ductal carcinomas when compared to their normal adjacent tissue. The S100P protein was localized by immunohistochemistry, using a monoclonal antibody against the same amino acid sequence of the gene cloned, in ductal hyperplasias, in situ and invasive ductal carcinoma, but not in the normal tissues. We concluded that S100P overexpression is an early event that might play an important role in the immortalization of human breast epithelial cells in vitro and tumor progression in vivo. ; save_ ################################## # Molecular system description # ################################## save_system_s100p _Saveframe_category molecular_system _Mol_system_name 's100p dimer' _Abbreviation_common s100p _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 's100p subunit 1' $s100p 's100p subunit 2' $s100p stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 's100p subunit 1' 1 's100p subunit 2' stop_ loop_ _Biological_function 'Calcium-binding protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_s100p _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'human s100p' _Abbreviation_common s100p _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; MTELEAAMGMIIDVFSRYSG SEGSTQTLTKGELKVLMEKE LPGFLQSGKDKDAVDKLLKD LDANGDAQVDFSEFIVFVAA ITSASHKYFEKTGLK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 GLU 4 LEU 5 GLU 6 ALA 7 ALA 8 MET 9 GLY 10 MET 11 ILE 12 ILE 13 ASP 14 VAL 15 PHE 16 SER 17 ARG 18 TYR 19 SER 20 GLY 21 SER 22 GLU 23 GLY 24 SER 25 THR 26 GLN 27 THR 28 LEU 29 THR 30 LYS 31 GLY 32 GLU 33 LEU 34 LYS 35 VAL 36 LEU 37 MET 38 GLU 39 LYS 40 GLU 41 LEU 42 PRO 43 GLY 44 PHE 45 LEU 46 GLN 47 SER 48 GLY 49 LYS 50 ASP 51 LYS 52 ASP 53 ALA 54 VAL 55 ASP 56 LYS 57 LEU 58 LEU 59 LYS 60 ASP 61 LEU 62 ASP 63 ALA 64 ASN 65 GLY 66 ASP 67 ALA 68 GLN 69 VAL 70 ASP 71 PHE 72 SER 73 GLU 74 PHE 75 ILE 76 VAL 77 PHE 78 VAL 79 ALA 80 ALA 81 ILE 82 THR 83 SER 84 ALA 85 SER 86 HIS 87 LYS 88 TYR 89 PHE 90 GLU 91 LYS 92 THR 93 GLY 94 LEU 95 LYS stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1OZO 'Three-Dimensional Solution Structure Of Apo-S100p Protein Determined By Nmr Spectroscopy' 100.00 95 100.00 100.00 5.79e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $s100p 'E. coli' 562 Eubacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $s100p 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $s100p . mM 2.3 3.0 '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 97 loop_ _Task 'peak assignments' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _Sample_label . save_ save_HCCH_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _Sample_label . save_ save_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CACB _Sample_label . save_ save_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HCACOCANH_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCACOCANH _Sample_label . save_ save_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label . save_ ####################### # Sample conditions # ####################### save_Condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 pH temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N NOESY' '1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 's100p 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 . 1 MET HA H 4.43 0.01 1 2 . 1 MET HB2 H 2.31 0.01 1 3 . 1 MET HB3 H 2.31 0.01 1 4 . 1 MET HG2 H 2.71 0.01 1 5 . 1 MET HG3 H 2.71 0.01 1 6 . 1 MET C C 173.8 0.01 1 7 . 1 MET CA C 55.3 0.2 1 8 . 1 MET CB C 34.1 0.2 1 9 . 1 MET CG C 30.8 0.2 1 10 . 2 THR H H 9.31 0.01 1 11 . 2 THR HA H 4.69 0.01 1 12 . 2 THR HB H 5.14 0.01 1 13 . 2 THR HG2 H 1.42 0.01 1 14 . 2 THR C C 175.1 0.2 1 15 . 2 THR CA C 61.3 0.2 1 16 . 2 THR CB C 70.6 0.2 1 17 . 2 THR CG2 C 22.1 0.2 1 18 . 2 THR N N 117.4 0.1 1 19 . 3 GLU H H 9.18 0.01 1 20 . 3 GLU HA H 4.19 0.01 1 21 . 3 GLU HB2 H 2.18 0.01 1 22 . 3 GLU HB3 H 2.18 0.01 1 23 . 3 GLU HG2 H 2.53 0.01 2 24 . 3 GLU HG3 H 2.41 0.01 2 25 . 3 GLU C C 179.1 0.2 1 26 . 3 GLU CA C 60.3 0.2 1 27 . 3 GLU CB C 29.7 0.2 1 28 . 3 GLU CG C 37.1 0.2 1 29 . 3 GLU N N 121.3 0.1 1 30 . 4 LEU H H 8.97 0.01 1 31 . 4 LEU CA C 57.8 0.2 1 32 . 4 LEU CB C 41.6 0.2 1 33 . 4 LEU N N 119.6 0.1 1 34 . 5 GLU H H 7.91 0.01 1 35 . 5 GLU HA H 3.56 0.01 1 36 . 5 GLU HB2 H 2.26 0.01 2 37 . 5 GLU HB3 H 1.75 0.01 2 38 . 5 GLU HG2 H 2.66 0.01 2 39 . 5 GLU HG3 H 1.28 0.01 2 40 . 5 GLU C C 180.2 0.2 1 41 . 5 GLU CA C 59.9 0.2 1 42 . 5 GLU CB C 30.7 0.2 1 43 . 5 GLU CG C 38.5 0.2 1 44 . 5 GLU N N 118.9 0.1 1 45 . 6 ALA H H 8.72 0.01 1 46 . 6 ALA HA H 4.28 0.01 1 47 . 6 ALA HB H 1.57 0.01 1 48 . 6 ALA C C 181.2 0.2 1 49 . 6 ALA CA C 55.2 0.2 1 50 . 6 ALA CB C 18.2 0.2 1 51 . 6 ALA N N 123.9 0.1 1 52 . 7 ALA H H 8.65 0.01 1 53 . 7 ALA HA H 4.44 0.01 1 54 . 7 ALA HB H 1.79 0.01 1 55 . 7 ALA C C 180.3 0.2 1 56 . 7 ALA CA C 55.3 0.2 1 57 . 7 ALA CB C 19.4 0.2 1 58 . 7 ALA N N 123.1 0.1 1 59 . 8 MET H H 8.38 0.01 1 60 . 8 MET HA H 4.66 0.01 1 61 . 8 MET HB2 H 2.32 0.01 2 62 . 8 MET HB3 H 2.09 0.01 2 63 . 8 MET HG2 H 2.73 0.01 2 64 . 8 MET HG3 H 2.66 0.01 2 65 . 8 MET C C 179.7 0.2 1 66 . 8 MET CA C 56.3 0.2 1 67 . 8 MET CB C 29.2 0.2 1 68 . 8 MET CG C 31.1 0.2 1 69 . 8 MET N N 115.4 0.1 1 70 . 9 GLY H H 8.47 0.01 1 71 . 9 GLY HA2 H 4.06 0.01 2 72 . 9 GLY HA3 H 3.79 0.01 2 73 . 9 GLY CA C 47.5 0.2 1 74 . 9 GLY N N 107.3 0.1 1 75 . 10 MET H H 8.01 0.01 1 76 . 10 MET HA H 4.38 0.01 1 77 . 10 MET HB2 H 2.81 0.01 1 78 . 10 MET HB3 H 2.81 0.01 1 79 . 10 MET HG2 H 2.59 0.01 2 80 . 10 MET HG3 H 2.24 0.01 2 81 . 10 MET C C 178.5 0.2 1 82 . 10 MET CA C 59.1 0.2 1 83 . 10 MET CB C 32.4 0.2 1 84 . 10 MET CG C 33.9 0.2 1 85 . 10 MET N N 122.2 0.1 1 86 . 11 ILE H H 8.07 0.01 1 87 . 11 ILE HA H 3.68 0.01 1 88 . 11 ILE HB H 2.29 0.01 1 89 . 11 ILE HG12 H 1.19 0.01 1 90 . 11 ILE HG13 H 1.19 0.01 1 91 . 11 ILE HG2 H 1.00 0.01 1 92 . 11 ILE HD1 H 0.91 0.01 1 93 . 11 ILE C C 178.2 0.2 1 94 . 11 ILE CA C 66.7 0.2 1 95 . 11 ILE CB C 38.0 0.2 1 96 . 11 ILE CG1 C 30.0 0.2 1 97 . 11 ILE CG2 C 18.5 0.2 1 98 . 11 ILE CD1 C 14.4 0.2 1 99 . 11 ILE N N 120.4 0.1 1 100 . 12 ILE H H 8.49 0.01 1 101 . 12 ILE HA H 3.71 0.01 1 102 . 12 ILE HB H 1.84 0.01 1 103 . 12 ILE HG2 H 0.74 0.01 1 104 . 12 ILE C C 178.4 0.2 1 105 . 12 ILE CA C 65.9 0.2 1 106 . 12 ILE CB C 38.0 0.2 1 107 . 12 ILE CG2 C 17.3 0.2 1 108 . 12 ILE N N 120.7 0.1 1 109 . 13 ASP H H 8.23 0.01 1 110 . 13 ASP HA H 4.46 0.01 1 111 . 13 ASP HB2 H 3.01 0.01 2 112 . 13 ASP HB3 H 2.87 0.01 2 113 . 13 ASP C C 179.1 0.2 1 114 . 13 ASP CA C 58.1 0.2 1 115 . 13 ASP CB C 41.1 0.2 1 116 . 13 ASP N N 122.4 0.1 1 117 . 14 VAL H H 8.31 0.01 1 118 . 14 VAL HA H 3.76 0.01 1 119 . 14 VAL HB H 2.41 0.01 1 120 . 14 VAL HG1 H 1.26 0.01 1 121 . 14 VAL HG2 H 1.26 0.01 1 122 . 14 VAL C C 177.5 0.2 1 123 . 14 VAL CA C 67.4 0.2 1 124 . 14 VAL CB C 31.9 0.2 1 125 . 14 VAL N N 120.7 0.1 1 126 . 15 PHE H H 8.49 0.01 1 127 . 15 PHE HA H 3.59 0.01 1 128 . 15 PHE HB2 H 3.22 0.01 2 129 . 15 PHE HB3 H 2.87 0.01 2 130 . 15 PHE HE1 H 7.40 0.01 1 131 . 15 PHE HE2 H 7.40 0.01 1 132 . 15 PHE HZ H 7.19 0.01 1 133 . 15 PHE C C 178.0 0.2 1 134 . 15 PHE CA C 62.7 0.2 1 135 . 15 PHE CB C 39.6 0.2 1 136 . 15 PHE N N 120.0 0.1 1 137 . 16 SER H H 8.82 0.01 1 138 . 16 SER CA C 61.3 0.2 1 139 . 16 SER CB C 63.3 0.2 1 140 . 16 SER N N 114.1 0.1 1 141 . 17 ARG H H 8.03 0.01 1 142 . 17 ARG HA H 4.07 0.01 1 143 . 17 ARG HB2 H 2.02 0.01 2 144 . 17 ARG HB3 H 1.90 0.01 2 145 . 17 ARG HG2 H 1.74 0.01 2 146 . 17 ARG HG3 H 1.50 0.01 1 147 . 17 ARG HD2 H 3.24 0.01 2 148 . 17 ARG HD3 H 3.14 0.01 2 149 . 17 ARG C C 178.3 0.2 1 150 . 17 ARG CA C 59.1 0.2 1 151 . 17 ARG CB C 30.2 0.2 1 152 . 17 ARG CG C 27.7 0.2 1 153 . 17 ARG CD C 44.1 0.2 1 154 . 17 ARG N N 122.1 0.1 1 155 . 18 TYR H H 7.53 0.01 1 156 . 18 TYR HA H 4.22 0.01 1 157 . 18 TYR HB2 H 2.53 0.01 2 158 . 18 TYR HB3 H 2.83 0.01 2 159 . 18 TYR C C 176.5 0.2 1 160 . 18 TYR CA C 60.4 0.2 1 161 . 18 TYR CB C 40.2 0.2 1 162 . 18 TYR N N 116.8 0.1 1 163 . 19 SER H H 7.91 0.01 1 164 . 19 SER HA H 4.20 0.01 1 165 . 19 SER HB2 H 3.47 0.01 2 166 . 19 SER HB3 H 2.99 0.01 2 167 . 19 SER C C 175.5 0.2 1 168 . 19 SER CA C 59.3 0.2 1 169 . 19 SER CB C 64.1 0.2 1 170 . 19 SER N N 115.5 0.1 1 171 . 20 GLY H H 8.14 0.01 1 172 . 20 GLY HA2 H 4.07 0.01 1 173 . 20 GLY HA3 H 4.07 0.01 1 174 . 20 GLY CA C 45.7 0.2 1 175 . 20 GLY N N 110.4 0.1 1 176 . 21 SER H H 8.18 0.01 1 177 . 21 SER HA H 4.49 0.01 1 178 . 21 SER HB2 H 3.91 0.01 1 179 . 21 SER HB3 H 3.91 0.01 1 180 . 21 SER C C 174.7 0.2 1 181 . 21 SER CA C 59.0 0.2 1 182 . 21 SER CB C 64.1 0.2 1 183 . 21 SER N N 115.8 0.1 1 184 . 22 GLU H H 8.47 0.01 1 185 . 22 GLU HA H 4.41 0.01 1 186 . 22 GLU HB2 H 2.11 0.01 2 187 . 22 GLU HB3 H 1.96 0.01 2 188 . 22 GLU HG2 H 2.27 0.01 1 189 . 22 GLU HG3 H 2.27 0.01 1 190 . 22 GLU C C 176.8 0.2 1 191 . 22 GLU CA C 56.5 0.2 1 192 . 22 GLU CB C 30.5 0.2 1 193 . 22 GLU CG C 36.2 0.2 1 194 . 22 GLU N N 122.1 0.1 1 195 . 23 GLY H H 8.45 0.01 1 196 . 23 GLY HA2 H 4.12 0.01 2 197 . 23 GLY HA3 H 3.91 0.01 2 198 . 23 GLY C C 174.6 0.2 1 199 . 23 GLY CA C 45.6 0.2 1 200 . 23 GLY N N 110.6 0.1 1 201 . 24 SER H H 8.40 0.01 1 202 . 24 SER HA H 4.48 0.01 1 203 . 24 SER HB2 H 3.95 0.01 2 204 . 24 SER HB3 H 3.86 0.01 2 205 . 24 SER C C 175.2 0.1 1 206 . 24 SER CA C 58.7 0.2 1 207 . 24 SER CB C 63.7 0.2 1 208 . 24 SER N N 116.4 0.1 1 209 . 25 THR H H 8.11 0.01 1 210 . 25 THR HA H 4.48 0.01 1 211 . 25 THR HB H 4.31 0.01 1 212 . 25 THR HG2 H 1.26 0.01 1 213 . 25 THR CA C 62.0 0.2 1 214 . 25 THR CB C 69.8 0.2 1 215 . 25 THR CG2 C 21.5 0.2 1 216 . 25 THR N N 115.2 0.1 1 217 . 26 GLN H H 8.52 0.01 1 218 . 26 GLN HA H 4.56 0.01 1 219 . 26 GLN HB2 H 2.28 0.01 2 220 . 26 GLN HB3 H 2.13 0.01 2 221 . 26 GLN HG2 H 2.36 0.01 1 222 . 26 GLN HG3 H 2.36 0.01 1 223 . 26 GLN HE21 H 6.76 0.01 1 224 . 26 GLN HE22 H 7.44 0.01 1 225 . 26 GLN C C 175.2 0.2 1 226 . 26 GLN CA C 56.0 0.2 1 227 . 26 GLN CB C 29.7 0.2 1 228 . 26 GLN CG C 34.2 0.2 1 229 . 26 GLN CD C 180.5 0.2 1 230 . 26 GLN N N 122.3 0.1 1 231 . 26 GLN NE2 N 111.9 0.1 1 232 . 27 THR H H 7.92 0.01 1 233 . 27 THR HA H 5.25 0.01 1 234 . 27 THR HB H 4.19 0.01 1 235 . 27 THR HG2 H 1.13 0.01 1 236 . 27 THR C C 173.3 0.2 1 237 . 27 THR CA C 59.8 0.2 1 238 . 27 THR CB C 73.1 0.2 1 239 . 27 THR CG2 C 21.7 0.2 1 240 . 27 THR N N 111.0 0.1 1 241 . 28 LEU H H 8.77 0.01 1 242 . 28 LEU HA H 4.93 0.01 1 243 . 28 LEU HB2 H 1.62 0.01 2 244 . 28 LEU HB3 H 1.53 0.01 2 245 . 28 LEU HG H 1.47 0.01 1 246 . 28 LEU HD1 H 0.57 0.01 1 247 . 28 LEU HD2 H 0.57 0.01 1 248 . 28 LEU C C 176.8 0.2 1 249 . 28 LEU CA C 53.7 0.2 1 250 . 28 LEU CB C 45.4 0.2 1 251 . 28 LEU CD1 C 27.0 0.2 1 252 . 28 LEU CD2 C 25.1 0.2 1 253 . 28 LEU N N 120.5 0.1 1 254 . 29 THR H H 8.64 0.01 1 255 . 29 THR HA H 5.24 0.01 1 256 . 29 THR HB H 4.97 0.01 1 257 . 29 THR HG2 H 1.26 0.01 1 258 . 29 THR C C 177.0 0.2 1 259 . 29 THR CA C 60.9 0.2 1 260 . 29 THR CB C 71.1 0.2 1 261 . 29 THR CG2 C 22.2 0.2 1 262 . 29 THR N N 112.6 0.1 1 263 . 30 LYS H H 8.92 0.01 1 264 . 30 LYS HA H 3.79 0.01 1 265 . 30 LYS HB2 H 2.02 0.01 2 266 . 30 LYS HB3 H 1.80 0.01 2 267 . 30 LYS C C 179.0 0.2 1 268 . 30 LYS CA C 61.5 0.2 1 269 . 30 LYS CB C 32.1 0.2 1 270 . 30 LYS N N 122.2 0.1 1 271 . 31 GLY H H 9.38 0.01 1 272 . 31 GLY HA2 H 3.91 0.01 1 273 . 31 GLY HA3 H 3.91 0.01 1 274 . 31 GLY CA C 46.8 0.2 1 275 . 31 GLY N N 107.8 0.1 1 276 . 32 GLU H H 7.93 0.01 1 277 . 32 GLU HA H 4.20 0.01 1 278 . 32 GLU HB2 H 2.03 0.01 1 279 . 32 GLU HB3 H 2.03 0.01 1 280 . 32 GLU HG2 H 2.43 0.01 1 281 . 32 GLU HG3 H 2.43 0.01 1 282 . 32 GLU C C 179.3 0.2 1 283 . 32 GLU CA C 58.7 0.2 1 284 . 32 GLU CB C 30.6 0.2 1 285 . 32 GLU CG C 37.6 0.2 1 286 . 32 GLU N N 124.3 0.1 1 287 . 33 LEU H H 8.77 0.01 1 288 . 33 LEU HA H 4.04 0.01 1 289 . 33 LEU HB2 H 2.23 0.01 2 290 . 33 LEU HB3 H 1.41 0.01 2 291 . 33 LEU HG H 1.48 0.01 1 292 . 33 LEU HD1 H 1.13 0.01 1 293 . 33 LEU HD2 H 0.65 0.01 1 294 . 33 LEU C C 177.9 0.2 1 295 . 33 LEU CA C 57.4 0.2 1 296 . 33 LEU CB C 41.3 0.2 1 297 . 33 LEU CG C 27.1 0.2 1 298 . 33 LEU CD1 C 24.8 0.2 2 299 . 33 LEU CD2 C 26.6 0.2 2 300 . 33 LEU N N 122.4 0.1 1 301 . 34 LYS H H 8.29 0.01 1 302 . 34 LYS HA H 3.71 0.01 1 303 . 34 LYS HB2 H 2.05 0.01 2 304 . 34 LYS HB3 H 1.81 0.01 2 305 . 34 LYS HG2 H 1.43 0.01 2 306 . 34 LYS HG3 H 1.36 0.01 2 307 . 34 LYS HD2 H 1.68 0.01 2 308 . 34 LYS HD3 H 1.71 0.01 2 309 . 34 LYS HE2 H 2.94 0.01 1 310 . 34 LYS HE3 H 2.94 0.01 1 311 . 34 LYS C C 177.7 0.2 1 312 . 34 LYS CA C 60.7 0.2 1 313 . 34 LYS CB C 32.1 0.2 1 314 . 34 LYS CG C 25.6 0.2 1 315 . 34 LYS CD C 30.0 0.2 1 316 . 34 LYS N N 121.2 0.1 1 317 . 36 LEU H H 8.19 0.01 1 318 . 36 LEU HA H 3.56 0.01 1 319 . 36 LEU HB2 H 1.76 0.01 2 320 . 36 LEU HB3 H 1.20 0.01 2 321 . 36 LEU HG H 0.73 0.01 1 322 . 36 LEU HD1 H 0.45 0.01 2 323 . 36 LEU HD2 H 0.65 0.01 2 324 . 36 LEU C C 179.7 0.2 1 325 . 36 LEU CA C 59.3 0.2 1 326 . 36 LEU CB C 42.2 0.2 1 327 . 36 LEU CG C 28.8 0.2 1 328 . 36 LEU CD1 C 27.7 0.2 2 329 . 36 LEU CD2 C 23.7 0.2 2 330 . 36 LEU N N 121.2 0.1 1 331 . 37 MET H H 8.66 0.01 1 332 . 37 MET HA H 3.75 0.01 1 333 . 37 MET HB2 H 1.95 0.01 1 334 . 37 MET HB3 H 1.95 0.01 1 335 . 37 MET HG2 H 2.84 0.01 2 336 . 37 MET HG3 H 2.35 0.01 2 337 . 37 MET C C 177.5 0.2 1 338 . 37 MET CA C 60.1 0.2 1 339 . 37 MET CB C 32.7 0.2 1 340 . 37 MET CG C 33.1 0.2 1 341 . 37 MET N N 120.1 0.1 1 342 . 38 GLU H H 7.99 0.01 1 343 . 38 GLU HA H 3.88 0.01 1 344 . 38 GLU HB2 H 2.17 0.01 2 345 . 38 GLU HB3 H 1.98 0.01 2 346 . 38 GLU HG2 H 2.55 0.01 1 347 . 38 GLU HG3 H 2.55 0.01 1 348 . 38 GLU C C 178.4 0.2 1 349 . 38 GLU CA C 59.4 0.2 1 350 . 38 GLU CB C 29.8 0.2 1 351 . 38 GLU CG C 37.0 0.2 1 352 . 38 GLU N N 116.4 0.1 1 353 . 39 LYS H H 7.69 0.01 1 354 . 39 LYS HA H 4.32 0.01 1 355 . 39 LYS HB2 H 2.03 0.01 1 356 . 39 LYS HB3 H 2.03 0.01 1 357 . 39 LYS HG2 H 1.65 0.01 2 358 . 39 LYS HG3 H 1.58 0.01 2 359 . 39 LYS HD2 H 1.86 0.01 1 360 . 39 LYS HD3 H 1.86 0.01 1 361 . 39 LYS HE2 H 3.12 0.01 1 362 . 39 LYS HE3 H 3.12 0.01 1 363 . 39 LYS C C 178.5 0.2 1 364 . 39 LYS CA C 58.0 0.2 1 365 . 39 LYS CB C 34.0 0.2 1 366 . 39 LYS CG C 25.6 0.2 1 367 . 39 LYS CD C 28.9 0.2 1 368 . 39 LYS CE C 42.2 0.2 1 369 . 39 LYS N N 116.3 0.1 1 370 . 40 GLU H H 9.02 0.01 1 371 . 40 GLU HA H 5.06 0.01 1 372 . 40 GLU HB2 H 1.68 0.01 1 373 . 40 GLU HB3 H 1.68 0.01 1 374 . 40 GLU HG2 H 2.49 0.01 1 375 . 40 GLU HG3 H 2.49 0.01 1 376 . 40 GLU C C 177.6 0.2 1 377 . 40 GLU CA C 55.6 0.2 1 378 . 40 GLU CB C 31.0 0.2 1 379 . 40 GLU CG C 31.0 0.2 1 380 . 40 GLU N N 113.6 0.1 1 381 . 41 LEU H H 8.21 0.01 1 382 . 41 LEU N N 120.8 0.1 1 383 . 42 PRO HA H 4.31 0.01 1 384 . 42 PRO HB2 H 2.03 0.01 2 385 . 42 PRO HB3 H 2.30 0.01 2 386 . 42 PRO HG2 H 2.18 0.01 2 387 . 42 PRO HD2 H 3.44 0.01 2 388 . 42 PRO HD3 H 3.32 0.01 2 389 . 42 PRO C C 180.5 0.2 1 390 . 42 PRO CA C 66.4 0.2 1 391 . 42 PRO CB C 30.9 0.2 1 392 . 42 PRO CG C 27.5 0.2 1 393 . 42 PRO CD C 50.9 0.2 1 394 . 43 GLY H H 9.74 0.01 1 395 . 43 GLY HA2 H 3.99 0.01 1 396 . 43 GLY HA3 H 3.99 0.01 1 397 . 43 GLY CA C 46.6 0.2 1 398 . 43 GLY N N 112.4 0.1 1 399 . 44 PHE H H 7.93 0.01 1 400 . 44 PHE HA H 4.60 0.01 1 401 . 44 PHE HB2 H 3.14 0.01 1 402 . 44 PHE HB3 H 3.14 0.01 1 403 . 44 PHE C C 178.0 0.2 1 404 . 44 PHE CA C 58.4 0.2 1 405 . 44 PHE CB C 38.1 0.2 1 406 . 44 PHE N N 122.1 0.1 1 407 . 45 LEU H H 8.26 0.01 1 408 . 45 LEU HA H 4.13 0.01 1 409 . 45 LEU HB2 H 1.81 0.01 2 410 . 45 LEU HB3 H 1.67 0.01 2 411 . 45 LEU HG H 1.51 0.01 1 412 . 45 LEU HD1 H 0.90 0.01 1 413 . 45 LEU HD2 H 0.90 0.01 1 414 . 45 LEU C C 178.7 0.2 1 415 . 45 LEU CA C 57.4 0.2 1 416 . 45 LEU CB C 41.6 0.2 1 417 . 45 LEU CG C 27.5 0.2 1 418 . 45 LEU CD1 C 25.4 0.2 2 419 . 45 LEU CD2 C 24.1 0.2 2 420 . 45 LEU N N 119.4 0.1 1 421 . 46 GLN H H 7.83 0.01 1 422 . 46 GLN HA H 4.27 0.01 1 423 . 46 GLN HB2 H 2.25 0.01 1 424 . 46 GLN HB3 H 2.25 0.01 1 425 . 46 GLN HG2 H 2.50 0.01 1 426 . 46 GLN HG3 H 2.50 0.01 1 427 . 46 GLN HE21 H 6.87 0.01 1 428 . 46 GLN HE22 H 7.55 0.01 1 429 . 46 GLN CA C 58.8 0.2 1 430 . 46 GLN CB C 28.8 0.2 1 431 . 46 GLN CG C 33.8 0.2 1 432 . 46 GLN CD C 180.4 0.2 1 433 . 46 GLN N N 118.0 0.1 1 434 . 46 GLN NE2 N 112.2 0.1 1 435 . 47 SER H H 7.98 0.01 1 436 . 47 SER HA H 4.49 0.01 1 437 . 47 SER HB2 H 4.00 0.01 1 438 . 47 SER HB3 H 4.00 0.01 1 439 . 47 SER C C 175.5 0.2 1 440 . 47 SER CA C 59.5 0.2 1 441 . 47 SER CB C 63.9 0.2 1 442 . 47 SER N N 114.4 0.1 1 443 . 48 GLY H H 8.18 0.01 1 444 . 48 GLY HA2 H 4.11 0.01 1 445 . 48 GLY HA3 H 4.11 0.01 1 446 . 48 GLY C C 174.5 0.2 1 447 . 48 GLY CA C 45.9 0.2 1 448 . 48 GLY N N 110.2 0.1 1 449 . 49 LYS H H 7.90 0.01 1 450 . 49 LYS HA H 4.16 0.01 1 451 . 49 LYS HB2 H 1.85 0.01 1 452 . 49 LYS HB3 H 1.85 0.01 1 453 . 49 LYS HG2 H 1.45 0.01 1 454 . 49 LYS HG3 H 1.45 0.01 1 455 . 49 LYS HD2 H 1.68 0.01 1 456 . 49 LYS HD3 H 1.68 0.01 1 457 . 49 LYS C C 176.6 0.2 1 458 . 49 LYS CA C 58.1 0.2 1 459 . 49 LYS CB C 32.6 0.2 1 460 . 49 LYS CG C 24.4 0.2 1 461 . 49 LYS N N 120.5 0.1 1 462 . 50 ASP H H 8.29 0.01 1 463 . 50 ASP HA H 4.71 0.01 1 464 . 50 ASP HB2 H 2.90 0.01 2 465 . 50 ASP HB3 H 2.67 0.01 2 466 . 50 ASP C C 176.4 0.2 1 467 . 50 ASP CA C 54.3 0.2 1 468 . 50 ASP CB C 40.7 0.2 1 469 . 50 ASP N N 118.8 0.1 1 470 . 51 LYS H H 8.08 0.01 1 471 . 51 LYS CA C 57.2 0.2 1 472 . 51 LYS CB C 32.3 0.2 1 473 . 51 LYS N N 122.1 0.1 1 474 . 53 ALA HA H 4.09 0.01 1 475 . 53 ALA HB H 1.46 0.01 1 476 . 53 ALA C C 180.7 0.2 1 477 . 53 ALA CA C 55.1 0.2 1 478 . 53 ALA CB C 18.9 0.2 1 479 . 54 VAL H H 7.46 0.01 1 480 . 54 VAL HA H 3.62 0.01 1 481 . 54 VAL HB H 2.29 0.01 1 482 . 54 VAL HG1 H 0.98 0.01 2 483 . 54 VAL HG2 H 0.96 0.01 2 484 . 54 VAL C C 177.0 0.2 1 485 . 54 VAL CA C 66.2 0.2 1 486 . 54 VAL CB C 31.8 0.2 1 487 . 54 VAL CG1 C 23.5 0.2 2 488 . 54 VAL CG2 C 21.9 0.2 2 489 . 54 VAL N N 118.1 0.1 1 490 . 55 ASP H H 8.26 0.01 1 491 . 55 ASP HA H 4.36 0.01 1 492 . 55 ASP HB2 H 2.81 0.01 2 493 . 55 ASP HB3 H 2.67 0.01 2 494 . 55 ASP C C 179.0 0.2 1 495 . 55 ASP CA C 58.0 0.2 1 496 . 55 ASP CB C 40.9 0.2 1 497 . 55 ASP N N 120.9 0.1 1 498 . 56 LYS H H 8.05 0.01 1 499 . 56 LYS HA H 3.95 0.01 1 500 . 56 LYS HB2 H 1.88 0.01 1 501 . 56 LYS HB3 H 1.88 0.01 1 502 . 56 LYS HG2 H 1.59 0.01 2 503 . 56 LYS HG3 H 1.45 0.01 2 504 . 56 LYS HD2 H 1.67 0.01 1 505 . 56 LYS HD3 H 1.67 0.01 1 506 . 56 LYS HE2 H 3.03 0.01 2 507 . 56 LYS HE3 H 2.98 0.01 2 508 . 56 LYS C C 179.1 0.2 1 509 . 56 LYS CA C 59.8 0.2 1 510 . 56 LYS CB C 32.6 0.2 1 511 . 56 LYS CG C 25.6 0.2 1 512 . 56 LYS N N 117.9 0.1 1 513 . 57 LEU H H 7.47 0.01 1 514 . 57 LEU HA H 4.21 0.01 1 515 . 57 LEU HB2 H 1.94 0.01 2 516 . 57 LEU HB3 H 1.69 0.01 2 517 . 57 LEU HG H 1.78 0.01 1 518 . 57 LEU HD1 H 0.80 0.01 1 519 . 57 LEU HD2 H 0.80 0.01 1 520 . 57 LEU C C 179.4 0.2 1 521 . 57 LEU CA C 58.2 0.2 1 522 . 57 LEU CB C 42.3 0.2 1 523 . 57 LEU CG C 27.3 0.2 1 524 . 57 LEU CD1 C 24.3 0.2 2 525 . 57 LEU N N 121.3 0.1 1 526 . 58 LEU H H 8.32 0.01 1 527 . 58 LEU HA H 3.99 0.01 1 528 . 58 LEU HB2 H 2.04 0.01 2 529 . 58 LEU HB3 H 1.48 0.01 2 530 . 58 LEU HG H 1.95 0.01 1 531 . 58 LEU HD1 H 0.95 0.01 2 532 . 58 LEU HD2 H 0.85 0.01 2 533 . 58 LEU C C 179.8 0.2 1 534 . 58 LEU CA C 58.1 0.2 1 535 . 58 LEU CB C 41.1 0.2 1 536 . 58 LEU CG C 27.3 0.2 1 537 . 58 LEU CD1 C 25.9 0.2 2 538 . 58 LEU CD2 C 22.7 0.2 2 539 . 58 LEU N N 118.8 0.1 1 540 . 59 LYS H H 8.20 0.01 1 541 . 59 LYS HA H 4.11 0.01 1 542 . 59 LYS HB2 H 1.93 0.01 1 543 . 59 LYS HB3 H 1.93 0.01 1 544 . 59 LYS HG2 H 1.64 0.01 2 545 . 59 LYS HG3 H 1.51 0.01 2 546 . 59 LYS HE2 H 3.04 0.01 2 547 . 59 LYS HE3 H 2.99 0.01 2 548 . 59 LYS C C 179.8 0.2 1 549 . 59 LYS CA C 59.5 0.2 1 550 . 59 LYS CB C 32.4 0.2 1 551 . 59 LYS CG C 25.8 0.2 1 552 . 59 LYS N N 119.8 0.1 1 553 . 60 ASP H H 7.89 0.01 1 554 . 60 ASP HA H 4.44 0.01 1 555 . 60 ASP HB2 H 2.93 0.01 2 556 . 60 ASP HB3 H 2.83 0.01 2 557 . 60 ASP C C 178.4 0.2 1 558 . 60 ASP CA C 57.4 0.2 1 559 . 60 ASP CB C 41.5 0.2 1 560 . 60 ASP N N 121.0 0.1 1 561 . 61 LEU H H 7.78 0.01 1 562 . 61 LEU HA H 3.97 0.01 1 563 . 61 LEU HB2 H 1.96 0.01 2 564 . 61 LEU HB3 H 1.50 0.01 2 565 . 61 LEU HG H 2.05 0.01 1 566 . 61 LEU HD1 H 0.70 0.01 2 567 . 61 LEU HD2 H 0.52 0.01 2 568 . 61 LEU C C 178.3 0.2 1 569 . 61 LEU CA C 57.6 0.2 1 570 . 61 LEU CB C 40.6 0.2 1 571 . 61 LEU CG C 26.0 0.2 1 572 . 61 LEU CD1 C 25.8 0.2 2 573 . 61 LEU CD2 C 22.6 0.2 2 574 . 61 LEU N N 118.5 0.1 1 575 . 62 ASP H H 7.55 0.01 1 576 . 62 ASP HA H 4.48 0.01 1 577 . 62 ASP HB2 H 2.70 0.01 1 578 . 62 ASP HB3 H 2.70 0.01 1 579 . 62 ASP C C 178.3 0.2 1 580 . 62 ASP CA C 56.0 0.2 1 581 . 62 ASP CB C 41.6 0.2 1 582 . 62 ASP N N 116.3 0.1 1 583 . 63 ALA H H 7.96 0.01 1 584 . 63 ALA HA H 4.26 0.01 1 585 . 63 ALA HB H 1.50 0.01 1 586 . 63 ALA C C 178.3 0.2 1 587 . 63 ALA CA C 54.0 0.2 1 588 . 63 ALA CB C 19.3 0.2 1 589 . 63 ALA N N 121.9 0.1 1 590 . 64 ASN H H 7.81 0.01 1 591 . 64 ASN HA H 5.13 0.01 1 592 . 64 ASN HB2 H 2.96 0.01 2 593 . 64 ASN HB3 H 2.62 0.01 2 594 . 64 ASN HD21 H 7.03 0.01 2 595 . 64 ASN HD22 H 7.77 0.01 2 596 . 64 ASN C C 176.3 0.2 1 597 . 64 ASN CA C 52.4 0.2 1 598 . 64 ASN CB C 39.6 0.2 1 599 . 64 ASN CG C 178.2 0.2 1 600 . 64 ASN N N 117.4 0.1 1 601 . 64 ASN ND2 N 115.6 0.1 1 602 . 65 GLY H H 7.79 0.01 1 603 . 65 GLY HA2 H 3.99 0.01 1 604 . 65 GLY HA3 H 3.99 0.01 1 605 . 65 GLY C C 174.6 0.2 1 606 . 65 GLY CA C 47.3 0.2 1 607 . 65 GLY N N 106.4 0.1 1 608 . 66 ASP H H 8.38 0.01 1 609 . 66 ASP HA H 4.78 0.01 1 610 . 66 ASP HB2 H 2.81 0.01 2 611 . 66 ASP HB3 H 2.72 0.01 2 612 . 66 ASP C C 176.4 0.2 1 613 . 66 ASP CA C 54.0 0.2 1 614 . 66 ASP CB C 41.1 0.2 1 615 . 66 ASP N N 117.6 0.1 1 616 . 67 ALA H H 7.88 0.01 1 617 . 67 ALA HA H 4.33 0.01 1 618 . 67 ALA HB H 1.50 0.01 1 619 . 67 ALA C C 177.1 0.2 1 620 . 67 ALA CA C 52.7 0.2 1 621 . 67 ALA CB C 19.4 0.2 1 622 . 67 ALA N N 124.2 0.1 1 623 . 68 GLN H H 8.43 0.01 1 624 . 68 GLN HA H 4.71 0.01 1 625 . 68 GLN HB2 H 2.00 0.01 1 626 . 68 GLN HB3 H 2.00 0.01 1 627 . 68 GLN HG2 H 2.47 0.01 2 628 . 68 GLN HG3 H 2.32 0.01 2 629 . 68 GLN HE21 H 6.79 0.01 2 630 . 68 GLN HE22 H 7.56 0.01 2 631 . 68 GLN C C 176.3 0.2 1 632 . 68 GLN CA C 56.1 0.2 1 633 . 68 GLN CB C 30.7 0.2 1 634 . 68 GLN CG C 34.3 0.2 1 635 . 68 GLN CD C 180.3 0.2 1 636 . 68 GLN N N 119.1 0.1 1 637 . 68 GLN NE2 N 112.2 0.1 1 638 . 69 VAL H H 9.32 0.01 1 639 . 69 VAL HA H 4.61 0.01 1 640 . 69 VAL HB H 2.22 0.01 1 641 . 69 VAL HG1 H 1.09 0.01 2 642 . 69 VAL HG2 H 0.89 0.01 2 643 . 69 VAL C C 174.9 0.2 1 644 . 69 VAL CA C 61.0 0.2 1 645 . 69 VAL CB C 34.6 0.2 1 646 . 69 VAL CG1 C 21.9 0.2 1 647 . 69 VAL CG2 C 21.0 0.2 1 648 . 69 VAL N N 122.1 0.1 1 649 . 70 ASP H H 8.60 0.01 1 650 . 70 ASP HA H 5.20 0.01 1 651 . 70 ASP HB2 H 3.40 0.01 2 652 . 70 ASP HB3 H 2.77 0.01 2 653 . 70 ASP C C 175.9 0.2 1 654 . 70 ASP CA C 51.9 0.2 1 655 . 70 ASP CB C 41.7 0.2 1 656 . 70 ASP N N 125.2 0.1 1 657 . 71 PHE H H 8.90 0.01 1 658 . 71 PHE HA H 3.35 0.01 1 659 . 71 PHE HB2 H 2.68 0.01 1 660 . 71 PHE HB3 H 2.68 0.01 1 661 . 71 PHE C C 176.4 0.2 1 662 . 71 PHE CA C 62.0 0.2 1 663 . 71 PHE CB C 39.2 0.2 1 664 . 71 PHE N N 119.4 0.1 1 665 . 72 SER H H 8.00 0.01 1 666 . 72 SER HA H 3.81 0.01 1 667 . 72 SER HB2 H 4.19 0.01 1 668 . 72 SER HB3 H 4.19 0.01 1 669 . 72 SER N N 113.9 0.1 1 670 . 73 GLU H H 8.14 0.01 1 671 . 73 GLU HA H 3.92 0.01 1 672 . 73 GLU HB2 H 2.31 0.01 2 673 . 73 GLU HB3 H 2.01 0.01 2 674 . 73 GLU HG2 H 2.49 0.01 2 675 . 73 GLU HG3 H 2.22 0.01 2 676 . 73 GLU C C 178.8 0.2 1 677 . 73 GLU CA C 59.1 0.2 1 678 . 73 GLU CB C 30.2 0.2 1 679 . 73 GLU CG C 37.1 0.2 1 680 . 73 GLU N N 122.5 0.1 1 681 . 74 PHE H H 8.72 0.01 1 682 . 74 PHE HA H 4.19 0.01 1 683 . 74 PHE HB2 H 3.34 0.01 2 684 . 74 PHE HB3 H 3.09 0.01 2 685 . 74 PHE C C 176.0 0.2 1 686 . 74 PHE CA C 61.0 0.2 1 687 . 74 PHE CB C 38.8 0.2 1 688 . 74 PHE N N 121.9 0.1 1 689 . 75 ILE H H 7.89 0.01 1 690 . 75 ILE HA H 3.19 0.01 1 691 . 75 ILE HB H 1.48 0.01 1 692 . 75 ILE HG12 H 0.91 0.01 1 693 . 75 ILE HG13 H 0.91 0.01 1 694 . 75 ILE HG2 H 0.58 0.01 1 695 . 75 ILE HD1 H 0.46 0.01 1 696 . 75 ILE C C 176.9 0.2 1 697 . 75 ILE CA C 62.8 0.2 1 698 . 75 ILE CB C 36.2 0.2 1 699 . 75 ILE CG1 C 27.9 0.2 1 700 . 75 ILE CG2 C 17.7 0.2 1 701 . 75 ILE CD1 C 11.8 0.2 1 702 . 75 ILE N N 119.5 0.1 1 703 . 76 VAL H H 7.34 0.01 1 704 . 76 VAL HA H 3.34 0.01 1 705 . 76 VAL HB H 2.03 0.01 1 706 . 76 VAL HG1 H 0.92 0.01 2 707 . 76 VAL HG2 H 0.76 0.01 2 708 . 76 VAL C C 179.1 0.2 1 709 . 76 VAL CA C 67.1 0.2 1 710 . 76 VAL CB C 31.4 0.2 1 711 . 76 VAL CG1 C 23.2 0.2 1 712 . 76 VAL CG2 C 20.8 0.2 1 713 . 76 VAL N N 122.4 0.1 1 714 . 77 PHE H H 7.99 0.01 1 715 . 77 PHE HA H 4.27 0.01 1 716 . 77 PHE HB2 H 3.20 0.01 2 717 . 77 PHE HB3 H 3.04 0.01 2 718 . 77 PHE C C 177.9 0.2 1 719 . 77 PHE CA C 61.8 0.2 1 720 . 77 PHE CB C 39.1 0.2 1 721 . 77 PHE N N 121.0 0.1 1 722 . 78 VAL H H 8.41 0.01 1 723 . 78 VAL HA H 3.38 0.01 1 724 . 78 VAL HB H 1.75 0.01 1 725 . 78 VAL HG1 H 0.79 0.01 2 726 . 78 VAL HG2 H 0.43 0.01 2 727 . 78 VAL C C 180.0 0.2 1 728 . 78 VAL CA C 66.8 0.2 1 729 . 78 VAL CB C 31.5 0.2 1 730 . 78 VAL CG1 C 22.0 0.2 1 731 . 78 VAL CG2 C 23.1 0.2 1 732 . 78 VAL N N 118.6 0.1 1 733 . 79 ALA H H 8.97 0.01 1 734 . 79 ALA HA H 3.93 0.01 1 735 . 79 ALA HB H 1.44 0.01 1 736 . 79 ALA C C 178.9 0.2 1 737 . 79 ALA CA C 55.6 0.2 1 738 . 79 ALA CB C 18.5 0.2 1 739 . 79 ALA N N 125.6 0.1 1 740 . 80 ALA H H 8.08 0.01 1 741 . 80 ALA HA H 4.13 0.01 1 742 . 80 ALA HB H 1.50 0.01 1 743 . 80 ALA C C 181.0 0.2 1 744 . 80 ALA CA C 55.3 0.2 1 745 . 80 ALA CB C 18.0 0.2 1 746 . 80 ALA N N 123.3 0.1 1 747 . 81 ILE H H 7.86 0.01 1 748 . 81 ILE HA H 3.76 0.01 1 749 . 81 ILE HB H 1.96 0.01 1 750 . 81 ILE HG12 H 1.46 0.01 2 751 . 81 ILE HG13 H 1.37 0.01 2 752 . 81 ILE HG2 H 0.92 0.01 1 753 . 81 ILE HD1 H 0.75 0.01 1 754 . 81 ILE C C 178.4 0.2 1 755 . 81 ILE CA C 63.2 0.2 1 756 . 81 ILE CB C 37.1 0.2 1 757 . 81 ILE N N 118.1 0.1 1 758 . 82 THR H H 8.16 0.01 1 759 . 82 THR HA H 3.59 0.01 1 760 . 82 THR HB H 4.19 0.01 1 761 . 82 THR HG2 H 0.84 0.01 1 762 . 82 THR C C 177.0 0.2 1 763 . 82 THR CA C 66.9 0.2 1 764 . 82 THR CB C 68.4 0.2 1 765 . 82 THR CG2 C 21.2 0.2 1 766 . 82 THR N N 117.1 0.1 1 767 . 83 SER H H 8.51 0.01 1 768 . 83 SER C C 175.2 0.2 1 769 . 83 SER CA C 61.4 0.2 1 770 . 83 SER CB C 63.1 0.2 1 771 . 83 SER N N 118.1 0.1 1 772 . 84 ALA H H 7.46 0.01 1 773 . 84 ALA HA H 4.29 0.01 1 774 . 84 ALA HB H 1.44 0.01 1 775 . 84 ALA C C 178.0 0.2 1 776 . 84 ALA CA C 53.5 0.2 1 777 . 84 ALA CB C 19.2 0.2 1 778 . 84 ALA N N 122.0 0.1 1 779 . 85 SER H H 7.56 0.01 1 780 . 85 SER CA C 59.1 0.2 1 781 . 85 SER CB C 64.7 0.2 1 782 . 85 SER N N 111.5 0.1 1 783 . 86 HIS HA H 4.40 0.01 1 784 . 86 HIS HB2 H 3.10 0.01 2 785 . 86 HIS HB3 H 3.00 0.01 2 786 . 86 HIS CA C 57.9 0.2 1 787 . 86 HIS CB C 30.0 0.2 1 788 . 87 LYS C C 178.5 0.2 1 789 . 87 LYS CA C 56.7 0.2 1 790 . 88 TYR CA C 59.1 0.2 1 791 . 88 TYR CB C 38.6 0.2 1 792 . 89 PHE H H 7.76 0.01 1 793 . 89 PHE HA H 3.32 0.01 1 794 . 89 PHE HB2 H 2.69 0.01 1 795 . 89 PHE HB3 H 2.69 0.01 1 796 . 89 PHE C C 176.3 0.2 1 797 . 89 PHE CA C 61.7 0.2 1 798 . 89 PHE CB C 38.6 0.2 1 799 . 89 PHE N N 122.1 0.1 1 800 . 90 GLU H H 8.31 0.01 1 801 . 90 GLU HA H 4.18 0.01 1 802 . 90 GLU HB2 H 2.03 0.01 2 803 . 90 GLU HB3 H 1.98 0.01 2 804 . 90 GLU HG2 H 2.30 0.01 2 805 . 90 GLU HG3 H 2.25 0.01 2 806 . 90 GLU C C 177.0 0.2 1 807 . 90 GLU CA C 57.2 0.2 1 808 . 90 GLU CB C 30.3 0.2 1 809 . 90 GLU CG C 36.5 0.2 1 810 . 90 GLU N N 124.1 0.1 1 811 . 91 LYS H H 8.26 0.01 1 812 . 91 LYS HA H 4.36 0.01 1 813 . 91 LYS HB2 H 1.87 0.01 2 814 . 91 LYS HB3 H 1.82 0.01 2 815 . 91 LYS HG2 H 1.48 0.01 1 816 . 91 LYS HG3 H 1.48 0.01 1 817 . 91 LYS HD2 H 1.70 0.01 1 818 . 91 LYS HD3 H 1.70 0.01 1 819 . 91 LYS C C 177.2 0.2 1 820 . 91 LYS CA C 56.7 0.2 1 821 . 91 LYS CB C 33.0 0.2 1 822 . 91 LYS N N 121.9 0.1 1 823 . 92 THR H H 8.10 0.01 1 824 . 92 THR HA H 4.34 0.01 1 825 . 92 THR HB H 4.20 0.01 1 826 . 92 THR HG2 H 1.07 0.01 1 827 . 92 THR C C 175.4 0.2 1 828 . 92 THR CA C 62.2 0.2 1 829 . 92 THR CB C 69.8 0.2 1 830 . 92 THR N N 113.8 0.1 1 831 . 93 GLY H H 8.31 0.01 1 832 . 93 GLY HA2 H 4.01 0.01 1 833 . 93 GLY HA3 H 4.01 0.01 1 834 . 93 GLY C C 174.1 0.2 1 835 . 93 GLY CA C 45.5 0.2 1 836 . 93 GLY N N 111.3 0.1 1 837 . 94 LEU H H 8.04 0.01 1 838 . 94 LEU HA H 4.37 0.01 1 839 . 94 LEU HB2 H 1.65 0.01 1 840 . 94 LEU HB3 H 1.65 0.01 1 841 . 94 LEU HG H 1.64 0.01 1 842 . 94 LEU HD1 H 0.94 0.01 2 843 . 94 LEU HD2 H 0.89 0.01 2 844 . 94 LEU C C 176.5 0.2 1 845 . 94 LEU CA C 55.4 0.2 1 846 . 94 LEU CB C 42.5 0.2 1 847 . 94 LEU CG C 27.1 0.2 1 848 . 94 LEU CD1 C 25.0 0.2 2 849 . 94 LEU CD2 C 23.5 0.2 2 850 . 94 LEU N N 122.3 0.1 1 851 . 95 LYS H H 7.88 0.01 1 852 . 95 LYS HA H 4.19 0.01 1 853 . 95 LYS HB2 H 1.86 0.01 2 854 . 95 LYS HB3 H 1.77 0.01 2 855 . 95 LYS HG2 H 1.46 0.01 2 856 . 95 LYS HG3 H 1.41 0.01 2 857 . 95 LYS HD2 H 1.71 0.01 1 858 . 95 LYS HD3 H 1.71 0.01 1 859 . 95 LYS HE2 H 2.99 0.01 2 860 . 95 LYS HE3 H 3.04 0.01 2 861 . 95 LYS CA C 57.6 0.2 1 862 . 95 LYS CB C 33.9 0.2 1 863 . 95 LYS N N 127.3 0.1 1 stop_ save_