data_5778 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C chemical shift assignment of the Pleckstrin Homology domain of the Protein kinase B (PKB/Akt) ; _BMRB_accession_number 5778 _BMRB_flat_file_name bmr5778.str _Entry_type original _Submission_date 2003-04-18 _Accession_date 2003-04-22 _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 Auguin Daniel . . 2 Barthe Philippe . . 3 Auge-Senegas Marie-Therese . . 4 Hoh Francois . . 5 Noguchi Masayuki . . 6 Roumestand Christian . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 560 "13C chemical shifts" 303 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-04-07 original author . stop_ _Original_release_date 2004-04-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 15N and 13C Chemical Shift Assignment of the Pleckstrin Homology Domain of the Human Protein Kinase B (PKB/Akt) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22855807 _PubMed_ID 12975590 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Auguin Daniel . . 2 Barthe Philippe . . 3 Auge-Senegas Marie-Therese . . 4 Hoh Francois . . 5 Noguchi Masayuki . . 6 Roumestand Christian . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 27 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 287 _Page_last 288 _Year 2003 _Details . loop_ _Keyword PKB Akt 'PH domain' 'NMR assignments' apoptosis proliferation stop_ save_ ####################################### # Cited references within the entry # ####################################### save_reference_1 _Saveframe_category citation _Citation_full ; Jones PF, Jakubowicz T, Hemmings BA. Molecular cloning of a second form of rac protein kinase. Cell Regul. 1991 Dec;2(12):1001-9. ; _Citation_title 'Molecular cloning of a second form of rac protein kinase.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 1801921 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jones 'P. F.' F. . 2 Jakubowicz T. . . 3 Hemmings 'B. A.' A. . stop_ _Journal_abbreviation 'Cell Regul.' _Journal_name_full 'Cell regulation' _Journal_volume 2 _Journal_issue 12 _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 1001 _Page_last 1009 _Year 1991 _Details ; A novel serine/threonine protein kinase (termed rac-PK) has recently been identified and cloned from cDNA libraries derived from the human cell lines MCF-7 and WI38. A second form of this protein kinase, termed rac protein kinase beta, has been identified from cDNAs derived from the same cell lines. These two closely related forms show 90% homology, although the beta form with a predicted Mr 60,200 has a carboxyl terminal extension of 40 amino acids in comparison to the alpha form. This extension has a high serine content with 11 serine residues in the last 30 amino acids. The beta form of the protein has been shown by both in vitro translation and bacterial expression to be approximately 5000 Da larger than the alpha form. rac protein kinase beta is encoded by a 3.4-kb transcript and the alpha form is encoded by a 3.2-kb mRNA. Using gene-specific probes both transcripts were detected in all cell types analyzed, although levels of expression were different for the two forms. The catalytic domain of rac protein kinase beta shows a high degree of homology to both the protein kinase C and cyclic AMP-dependent protein kinase families, and hence rac protein kinases appear to represent a new subfamily of the second messenger serine/threonine protein kinases. ; save_ save_reference_2 _Saveframe_category citation _Citation_full ; Pons, J.L., Malliavin, T.E. & Delsuc, M.A. (1996) J. Biomol. NMR 8, 445-452. ; _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_ ################################## # Molecular system description # ################################## save_system_PKB-beta-PH _Saveframe_category molecular_system _Mol_system_name 'Pleckstrin Homology domain of the human Protein Kinase B beta' _Abbreviation_common PKB-beta-PH _Enzyme_commission_number 2.7.1 loop_ _Mol_system_component_name _Mol_label 'PKB-beta-PH monomer' $PKB-beta-PH stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'binds to phosphatidylinositides' 'regulates membrane-anchoring' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PKB-beta-PH _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Pleckstrin Homology domain of the human Protein Kinase B beta' _Name_variant PKB-beta-PH _Abbreviation_common PKB-PH _Molecular_mass 13214 _Mol_thiol_state 'all disulfide bound' _Details 'This sequence concerns the PH domain of the human PKB-beta (AKT2).' ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; MNEVSVIKEGWLHKRGEYIK TWRPRYFLLKSDGSFIGYKE RPEAPDQTLPPLNNFSVAEC QLMKTERPRPNTFVIRCLQW TTVIERTFHVDSPDEREEWM RAIQMVANSLK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 GLU 4 VAL 5 SER 6 VAL 7 ILE 8 LYS 9 GLU 10 GLY 11 TRP 12 LEU 13 HIS 14 LYS 15 ARG 16 GLY 17 GLU 18 TYR 19 ILE 20 LYS 21 THR 22 TRP 23 ARG 24 PRO 25 ARG 26 TYR 27 PHE 28 LEU 29 LEU 30 LYS 31 SER 32 ASP 33 GLY 34 SER 35 PHE 36 ILE 37 GLY 38 TYR 39 LYS 40 GLU 41 ARG 42 PRO 43 GLU 44 ALA 45 PRO 46 ASP 47 GLN 48 THR 49 LEU 50 PRO 51 PRO 52 LEU 53 ASN 54 ASN 55 PHE 56 SER 57 VAL 58 ALA 59 GLU 60 CYS 61 GLN 62 LEU 63 MET 64 LYS 65 THR 66 GLU 67 ARG 68 PRO 69 ARG 70 PRO 71 ASN 72 THR 73 PHE 74 VAL 75 ILE 76 ARG 77 CYS 78 LEU 79 GLN 80 TRP 81 THR 82 THR 83 VAL 84 ILE 85 GLU 86 ARG 87 THR 88 PHE 89 HIS 90 VAL 91 ASP 92 SER 93 PRO 94 ASP 95 GLU 96 ARG 97 GLU 98 GLU 99 TRP 100 MET 101 ARG 102 ALA 103 ILE 104 GLN 105 MET 106 VAL 107 ALA 108 ASN 109 SER 110 LEU 111 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1P6S "Solution Structure Of The Pleckstrin Homology Domain Of Human Protein Kinase B Beta (PkbAKT)" 100.00 111 100.00 100.00 1.12e-76 DBJ BAA06280 "RAC protein kinase beta [Rattus norvegicus]" 100.00 481 99.10 100.00 2.75e-73 DBJ BAE25779 "unnamed protein product [Mus musculus]" 100.00 481 100.00 100.00 1.26e-73 DBJ BAE34668 "unnamed protein product [Mus musculus]" 100.00 481 100.00 100.00 1.26e-73 DBJ BAG37185 "unnamed protein product [Homo sapiens]" 100.00 481 100.00 100.00 9.96e-74 DBJ BAH14135 "unnamed protein product [Homo sapiens]" 100.00 288 100.00 100.00 5.53e-75 GB AAA36585 "rac protein kinase-beta [Homo sapiens]" 100.00 520 100.00 100.00 1.06e-73 GB AAA58364 "protein serine/threonine kinase [Homo sapiens]" 100.00 481 100.00 100.00 9.96e-74 GB AAA83557 "serine/threonine kinase [Mus musculus]" 100.00 481 100.00 100.00 1.26e-73 GB AAH26151 "Thymoma viral proto-oncogene 2 [Mus musculus]" 100.00 481 100.00 100.00 1.26e-73 GB AAH32709 "AKT2 protein, partial [Homo sapiens]" 100.00 344 100.00 100.00 2.31e-75 REF NP_001103678 "RAC-beta serine/threonine-protein kinase [Mus musculus]" 100.00 481 100.00 100.00 1.26e-73 REF NP_001167450 "RAC-beta serine/threonine-protein kinase [Papio anubis]" 100.00 481 100.00 100.00 9.65e-74 REF NP_001193075 "RAC-beta serine/threonine-protein kinase [Bos taurus]" 100.00 481 100.00 100.00 9.54e-74 REF NP_001243708 "RAC-beta serine/threonine-protein kinase [Sus scrofa]" 100.00 481 100.00 100.00 8.95e-74 REF NP_001252918 "RAC-beta serine/threonine-protein kinase [Macaca mulatta]" 100.00 481 100.00 100.00 9.65e-74 SP P31751 "RecName: Full=RAC-beta serine/threonine-protein kinase; AltName: Full=Protein kinase Akt-2; AltName: Full=Protein kinase B beta" 100.00 481 100.00 100.00 9.96e-74 SP P47197 "RecName: Full=RAC-beta serine/threonine-protein kinase; AltName: Full=Protein kinase Akt-2; AltName: Full=Protein kinase B beta" 100.00 481 99.10 100.00 2.75e-73 SP Q60823 "RecName: Full=RAC-beta serine/threonine-protein kinase; AltName: Full=Protein kinase Akt-2; AltName: Full=Protein kinase B beta" 100.00 481 100.00 100.00 1.26e-73 TPG DAA19835 "TPA: v-akt murine thymoma viral oncogene homolog 2 [Bos taurus]" 100.00 481 100.00 100.00 9.54e-74 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PKB-beta-PH Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $PKB-beta-PH 'recombinant technology' 'E. coli' Escherichia coli BL21 pGEX-2T . 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 $PKB-beta-PH . mM 0.3 0.4 '[U-95% 13C; U-90% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_GIFA _Saveframe_category software _Name GIFA _Version 4.4 loop_ _Task 'NMR processing' stop_ _Details . _Citation_label $reference_2 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'A cryogenic probe equipped the 500 MHz spectrometer.' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_H(CC)H-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name H(CC)H-TOCSY _Sample_label $sample_1 save_ save_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label $sample_1 save_ save_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_cond_set_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 0.2 n/a temperature 286 1 K 'ionic strength' 0.3 0.02 M 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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 ; Several unassigned signals were observed that may correspond to local conformational exchange on an intermediate timescale arising from the bridge isomerization. ; loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_set_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'PKB-beta-PH monomer' _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 H H 8.373 0.02 1 2 . 1 MET N N 121.72 0.05 1 3 . 1 MET CA C 55.32 0.05 1 4 . 1 MET HA H 4.386 0.02 1 5 . 1 MET C C 175.61 0.05 1 6 . 1 MET CB C 32.39 0.05 1 7 . 1 MET HB2 H 2.012 0.02 2 8 . 1 MET HB3 H 1.911 0.02 2 9 . 2 ASN H H 8.574 0.02 1 10 . 2 ASN N N 119.81 0.05 1 11 . 2 ASN CA C 53.08 0.05 1 12 . 2 ASN HA H 4.628 0.02 1 13 . 2 ASN C C 174.68 0.05 1 14 . 2 ASN CB C 38.55 0.05 1 15 . 2 ASN HB2 H 2.785 0.02 2 16 . 2 ASN HB3 H 2.696 0.02 2 17 . 2 ASN HD21 H 7.633 0.02 2 18 . 2 ASN HD22 H 6.938 0.02 2 19 . 3 GLU H H 8.274 0.02 1 20 . 3 GLU N N 121.29 0.05 1 21 . 3 GLU CA C 56.04 0.05 1 22 . 3 GLU HA H 4.254 0.02 1 23 . 3 GLU C C 175.69 0.05 1 24 . 3 GLU CB C 30.22 0.05 1 25 . 3 GLU HB2 H 1.965 0.02 2 26 . 3 GLU HB3 H 1.872 0.02 2 27 . 3 GLU HG2 H 2.193 0.02 2 28 . 3 GLU HG3 H 2.172 0.02 2 29 . 4 VAL H H 8.43 0.02 1 30 . 4 VAL N N 124.08 0.05 1 31 . 4 VAL CA C 62.41 0.05 1 32 . 4 VAL HA H 3.886 0.02 1 33 . 4 VAL C C 175.25 0.05 1 34 . 4 VAL CB C 32.28 0.05 1 35 . 4 VAL HB H 1.957 0.02 1 36 . 4 VAL HG1 H 0.955 0.02 1 37 . 4 VAL HG2 H 0.925 0.02 1 38 . 5 SER H H 8.684 0.02 1 39 . 5 SER N N 122.19 0.05 1 40 . 5 SER CA C 56.36 0.05 1 41 . 5 SER HA H 4.779 0.02 1 42 . 5 SER C C 173.32 0.05 1 43 . 5 SER CB C 65.76 0.05 1 44 . 5 SER HB2 H 3.746 0.02 2 45 . 5 SER HB3 H 3.718 0.02 2 46 . 6 VAL H H 8.853 0.02 1 47 . 6 VAL N N 121.77 0.05 1 48 . 6 VAL CA C 63.5 0.05 1 49 . 6 VAL HA H 3.979 0.02 1 50 . 6 VAL C C 175.72 0.05 1 51 . 6 VAL CB C 31.94 0.05 1 52 . 6 VAL HB H 2.033 0.02 1 53 . 6 VAL HG1 H 0.847 0.02 1 54 . 6 VAL HG2 H 0.953 0.02 1 55 . 7 ILE H H 9.391 0.02 1 56 . 7 ILE N N 130.58 0.05 1 57 . 7 ILE CA C 59.38 0.05 1 58 . 7 ILE HA H 3.948 0.02 1 59 . 7 ILE C C 175.71 0.05 1 60 . 7 ILE CB C 37.08 0.05 1 61 . 7 ILE HB H 1.542 0.02 1 62 . 7 ILE HG2 H 0.675 0.02 1 63 . 7 ILE HG12 H 1.12 0.02 2 64 . 7 ILE CD1 C 8.45 0.05 1 65 . 7 ILE HD1 H 0.568 0.02 1 66 . 8 LYS H H 7.572 0.02 1 67 . 8 LYS N N 119.57 0.05 1 68 . 8 LYS CA C 55.49 0.05 1 69 . 8 LYS HA H 4.229 0.02 1 70 . 8 LYS C C 171.38 0.05 1 71 . 8 LYS CB C 35.98 0.05 1 72 . 8 LYS HB2 H 2.1 0.02 2 73 . 8 LYS HG2 H 1.666 0.02 2 74 . 8 LYS HG3 H 1.567 0.02 2 75 . 8 LYS HD2 H 1.805 0.02 2 76 . 8 LYS HE2 H 3.078 0.02 2 77 . 9 GLU H H 8.338 0.02 1 78 . 9 GLU N N 121.03 0.05 1 79 . 9 GLU CA C 53.22 0.05 1 80 . 9 GLU HA H 5.923 0.02 1 81 . 9 GLU C C 174.43 0.05 1 82 . 9 GLU HB2 H 2.147 0.02 2 83 . 9 GLU HB3 H 2.039 0.02 2 84 . 9 GLU HG2 H 2.652 0.02 2 85 . 9 GLU HG3 H 2.375 0.02 2 86 . 10 GLY H H 8.525 0.02 1 87 . 10 GLY N N 107.83 0.05 1 88 . 10 GLY CA C 44.96 0.05 1 89 . 10 GLY HA2 H 3.658 0.02 1 90 . 10 GLY HA3 H 4.579 0.02 1 91 . 10 GLY C C 170.45 0.05 1 92 . 11 TRP H H 8.767 0.02 1 93 . 11 TRP N N 118.84 0.05 1 94 . 11 TRP CA C 57.64 0.05 1 95 . 11 TRP HA H 4.964 0.02 1 96 . 11 TRP C C 177.26 0.05 1 97 . 11 TRP CB C 30.13 0.05 1 98 . 11 TRP HB2 H 3.186 0.02 2 99 . 11 TRP HB3 H 3.15 0.02 2 100 . 11 TRP HD1 H 7.596 0.02 1 101 . 11 TRP HE1 H 10.53 0.02 1 102 . 11 TRP HE3 H 7.431 0.02 1 103 . 11 TRP HZ2 H 6.483 0.02 1 104 . 11 TRP HZ3 H 6.863 0.02 1 105 . 11 TRP HH2 H 7.643 0.02 1 106 . 12 LEU H H 9.586 0.02 1 107 . 12 LEU N N 122.08 0.05 1 108 . 12 LEU CA C 53.88 0.05 1 109 . 12 LEU HA H 4.68 0.02 1 110 . 12 LEU C C 175.66 0.05 1 111 . 12 LEU CB C 47.68 0.05 1 112 . 12 LEU HB2 H 1.516 0.02 2 113 . 12 LEU HB3 H 1.215 0.02 2 114 . 12 LEU HG H 1.04 0.02 1 115 . 12 LEU CD1 C 24.74 0.05 1 116 . 12 LEU HD1 H -0.61 0.02 1 117 . 12 LEU CD2 C 24.51 0.05 1 118 . 12 LEU HD2 H -0.15 0.02 1 119 . 13 HIS H H 8.34 0.02 1 120 . 13 HIS N N 118.71 0.05 1 121 . 13 HIS CA C 55.39 0.05 1 122 . 13 HIS HA H 5.206 0.02 1 123 . 13 HIS HB2 H 2.843 0.02 2 124 . 13 HIS HB3 H 2.768 0.02 2 125 . 13 HIS HD2 H 6.627 0.02 1 126 . 13 HIS HE1 H 7.8 0.02 1 127 . 14 LYS HA H 4.02 0.02 1 128 . 14 LYS C C 175.23 0.05 1 129 . 14 LYS HB2 H 1.625 0.02 2 130 . 14 LYS HG2 H 1.236 0.02 2 131 . 14 LYS HG3 H 1.109 0.02 2 132 . 14 LYS HD2 H 1.463 0.02 2 133 . 14 LYS CE C 41.77 0.05 1 134 . 14 LYS HE2 H 2.842 0.02 2 135 . 15 ARG H H 8.074 0.02 1 136 . 15 ARG N N 131.98 0.05 1 137 . 15 ARG CA C 55.42 0.05 1 138 . 15 ARG HA H 3.755 0.02 1 139 . 15 ARG C C 176.7 0.05 1 140 . 15 ARG HB2 H 1.11 0.02 2 141 . 15 ARG HB3 H 0.851 0.02 2 142 . 15 ARG HG2 H -0.04 0.02 2 143 . 15 ARG HG3 H -0.26 0.02 2 144 . 15 ARG CD C 43.15 0.05 1 145 . 15 ARG HD2 H 2.447 0.02 2 146 . 15 ARG HD3 H 2.285 0.02 2 147 . 16 GLY H H 8.537 0.02 1 148 . 16 GLY N N 115.66 0.05 1 149 . 16 GLY CA C 46.07 0.05 1 150 . 16 GLY HA2 H 4.017 0.02 2 151 . 16 GLY HA3 H 3.958 0.02 2 152 . 16 GLY C C 172.99 0.05 1 153 . 17 GLU H H 8.4 0.02 1 154 . 17 GLU N N 121.36 0.05 1 155 . 17 GLU CA C 58.2 0.05 1 156 . 17 GLU HA H 3.815 0.02 1 157 . 17 GLU HB2 H 1.679 0.02 2 158 . 17 GLU HB3 H 1.523 0.02 2 159 . 17 GLU HG2 H 2.008 0.02 2 160 . 17 GLU HG3 H 1.98 0.02 2 161 . 18 TYR H H 8.288 0.02 1 162 . 18 TYR N N 117.46 0.05 1 163 . 18 TYR CA C 58.29 0.05 1 164 . 18 TYR HA H 4.501 0.02 1 165 . 18 TYR CB C 38.83 0.05 1 166 . 18 TYR HB2 H 3.101 0.02 2 167 . 18 TYR HB3 H 2.858 0.02 2 168 . 18 TYR HD1 H 7.103 0.02 3 169 . 18 TYR HE1 H 6.78 0.02 3 170 . 19 ILE H H 7.897 0.02 1 171 . 19 ILE N N 120.72 0.05 1 172 . 19 ILE CA C 60.54 0.05 1 173 . 19 ILE HA H 4.071 0.02 1 174 . 19 ILE CB C 38.11 0.05 1 175 . 19 ILE HB H 1.832 0.02 1 176 . 19 ILE CG2 C 17.28 0.05 1 177 . 19 ILE HG2 H 0.847 0.02 1 178 . 19 ILE HG12 H 1.396 0.02 2 179 . 19 ILE HG13 H 1.124 0.02 2 180 . 19 ILE CD1 C 12.61 0.05 1 181 . 19 ILE HD1 H 0.804 0.02 1 182 . 20 LYS CA C 56.00 0.05 1 183 . 20 LYS HA H 4.014 0.02 1 184 . 20 LYS C C 175.79 0.05 1 185 . 20 LYS CB C 30.41 0.05 1 186 . 20 LYS HB2 H 1.84 0.02 2 187 . 20 LYS HG2 H 1.613 0.02 2 188 . 20 LYS HG3 H 1.412 0.02 2 189 . 20 LYS HD2 H 1.725 0.02 2 190 . 20 LYS HE2 H 3.078 0.02 2 191 . 21 THR H H 7.678 0.02 1 192 . 21 THR N N 113.77 0.05 1 193 . 21 THR CA C 59.91 0.05 1 194 . 21 THR HA H 4.146 0.02 1 195 . 21 THR C C 173.59 0.05 1 196 . 21 THR CB C 70.33 0.05 1 197 . 21 THR HB H 4.383 0.02 1 198 . 21 THR CG2 C 21.6 0.05 1 199 . 21 THR HG2 H 1.102 0.02 1 200 . 22 TRP H H 8.765 0.02 1 201 . 22 TRP N N 123.84 0.05 1 202 . 22 TRP CA C 55.88 0.05 1 203 . 22 TRP HA H 4.849 0.02 1 204 . 22 TRP C C 176.19 0.05 1 205 . 22 TRP CB C 30.61 0.05 1 206 . 22 TRP HB2 H 3.036 0.02 2 207 . 22 TRP HB3 H 2.889 0.02 2 208 . 22 TRP HD1 H 7.294 0.02 1 209 . 22 TRP HE1 H 10.36 0.02 1 210 . 22 TRP HZ2 H 7.15 0.02 1 211 . 22 TRP HZ3 H 6.862 0.02 1 212 . 23 ARG H H 8.893 0.02 1 213 . 23 ARG N N 122.2 0.05 1 214 . 23 ARG CA C 53.00 0.05 1 215 . 23 ARG HA H 5.167 0.02 1 216 . 23 ARG C C 173.65 0.05 1 217 . 23 ARG CB C 31.79 0.05 1 218 . 23 ARG HB2 H 1.852 0.02 2 219 . 23 ARG HB3 H 1.815 0.02 2 220 . 23 ARG CG C 26.85 0.05 1 221 . 23 ARG HG2 H 1.655 0.02 2 222 . 23 ARG CD C 43.02 0.05 1 223 . 23 ARG HD2 H 3.319 0.02 2 224 . 23 ARG HD3 H 3.286 0.02 2 225 . 24 PRO CA C 61.95 0.05 1 226 . 24 PRO HA H 5.046 0.02 1 227 . 24 PRO C C 177.71 0.05 1 228 . 24 PRO CB C 31.68 0.05 1 229 . 24 PRO HB2 H 2.267 0.02 2 230 . 24 PRO HB3 H 2.006 0.02 2 231 . 24 PRO HG2 H 2.037 0.02 2 232 . 24 PRO HD2 H 3.825 0.02 2 233 . 24 PRO HD3 H 3.815 0.02 2 234 . 25 ARG H H 9.708 0.02 1 235 . 25 ARG N N 126.46 0.05 1 236 . 25 ARG CA C 54.18 0.05 1 237 . 25 ARG HA H 4.839 0.02 1 238 . 25 ARG C C 172.11 0.05 1 239 . 25 ARG CB C 36.12 0.05 1 240 . 25 ARG HB2 H 2.013 0.02 2 241 . 25 ARG HG2 H 1.542 0.02 2 242 . 25 ARG HG3 H 1.513 0.02 2 243 . 25 ARG HD2 H 3.193 0.02 2 244 . 25 ARG HD3 H 3.163 0.02 2 245 . 26 TYR H H 8.746 0.02 1 246 . 26 TYR N N 126.85 0.05 1 247 . 26 TYR CA C 57.99 0.05 1 248 . 26 TYR HA H 3.891 0.02 1 249 . 26 TYR C C 174.29 0.05 1 250 . 26 TYR CB C 37.95 0.05 1 251 . 26 TYR HB2 H 3.162 0.02 2 252 . 26 TYR HB3 H 3.025 0.02 2 253 . 26 TYR HD1 H 7.446 0.02 3 254 . 26 TYR HE1 H 6.649 0.02 3 255 . 27 PHE H H 8.545 0.02 1 256 . 27 PHE N N 128.44 0.05 1 257 . 27 PHE CA C 55.76 0.05 1 258 . 27 PHE HA H 5.593 0.02 1 259 . 27 PHE C C 174.92 0.05 1 260 . 27 PHE CB C 44.07 0.05 1 261 . 27 PHE HB2 H 2.3 0.02 2 262 . 27 PHE HB3 H 2.183 0.02 2 263 . 27 PHE HD1 H 6.23 0.02 3 264 . 27 PHE HE1 H 6.636 0.02 3 265 . 28 LEU H H 9.254 0.02 1 266 . 28 LEU N N 117.43 0.05 1 267 . 28 LEU CA C 55.06 0.05 1 268 . 28 LEU HA H 4.925 0.02 1 269 . 28 LEU C C 174.43 0.05 1 270 . 28 LEU CB C 45.07 0.05 1 271 . 28 LEU HB2 H 1.733 0.02 2 272 . 28 LEU HG H 1.45 0.02 1 273 . 28 LEU CD1 C 26.89 0.05 2 274 . 28 LEU HD1 H 0.963 0.02 2 275 . 28 LEU HD2 H 1.083 0.02 2 276 . 29 LEU H H 9.225 0.02 1 277 . 29 LEU N N 123.85 0.05 1 278 . 29 LEU CA C 53.00 0.05 1 279 . 29 LEU HA H 5.49 0.02 1 280 . 29 LEU C C 175.62 0.05 1 281 . 29 LEU CB C 44.45 0.05 1 282 . 29 LEU HB2 H 1.459 0.02 2 283 . 29 LEU HG H 1.531 0.02 1 284 . 29 LEU HD1 H 0.796 0.02 2 285 . 29 LEU HD2 H 0.669 0.02 2 286 . 30 LYS H H 9.41 0.02 1 287 . 30 LYS N N 126.00 0.05 1 288 . 30 LYS CA C 54.72 0.05 1 289 . 30 LYS HA H 5.398 0.02 1 290 . 30 LYS C C 177.98 0.05 1 291 . 30 LYS CB C 35.47 0.05 1 292 . 30 LYS HB2 H 2.222 0.02 2 293 . 30 LYS HB3 H 1.807 0.02 2 294 . 30 LYS HG2 H 1.593 0.02 2 295 . 30 LYS HG3 H 1.498 0.02 2 296 . 30 LYS HE2 H 2.815 0.02 2 297 . 31 SER H H 9.194 0.02 1 298 . 31 SER N N 114.39 0.05 1 299 . 31 SER CA C 60.9 0.05 1 300 . 31 SER HA H 4.171 0.02 1 301 . 31 SER C C 173.57 0.05 1 302 . 31 SER CB C 62.65 0.05 1 303 . 31 SER HB2 H 3.844 0.02 2 304 . 31 SER HB3 H 3.877 0.02 2 305 . 32 ASP H H 7.6 0.02 1 306 . 32 ASP N N 118.31 0.05 1 307 . 32 ASP CA C 52.93 0.05 1 308 . 32 ASP HA H 4.617 0.02 1 309 . 32 ASP C C 176.91 0.05 1 310 . 32 ASP CB C 40.29 0.05 1 311 . 32 ASP HB2 H 3.101 0.02 1 312 . 32 ASP HB3 H 2.563 0.02 1 313 . 33 GLY H H 8.349 0.02 1 314 . 33 GLY N N 108.37 0.05 1 315 . 33 GLY CA C 44.95 0.05 1 316 . 33 GLY HA2 H 3.33 0.02 1 317 . 33 GLY HA3 H 4.143 0.02 1 318 . 33 GLY C C 172.3 0.05 1 319 . 34 SER H H 8.127 0.02 1 320 . 34 SER N N 116.94 0.05 1 321 . 34 SER CA C 59.91 0.05 1 322 . 34 SER HA H 4.377 0.02 1 323 . 34 SER C C 171.38 0.05 1 324 . 34 SER CB C 63.23 0.05 1 325 . 34 SER HB2 H 3.877 0.02 2 326 . 34 SER HB3 H 3.84 0.02 2 327 . 35 PHE H H 8.789 0.02 1 328 . 35 PHE N N 129.55 0.05 1 329 . 35 PHE CA C 54.71 0.05 1 330 . 35 PHE HA H 5.737 0.02 1 331 . 35 PHE C C 173.64 0.05 1 332 . 35 PHE CB C 40.17 0.05 1 333 . 35 PHE HB2 H 2.602 0.02 2 334 . 35 PHE HB3 H 2.488 0.02 2 335 . 35 PHE HD1 H 6.977 0.02 3 336 . 35 PHE HE1 H 6.46 0.02 3 337 . 35 PHE HZ H 5.6 0.02 1 338 . 36 ILE H H 8.615 0.02 1 339 . 36 ILE N N 122.2 0.05 1 340 . 36 ILE CA C 59.05 0.05 1 341 . 36 ILE HA H 4.649 0.02 1 342 . 36 ILE C C 173.38 0.05 1 343 . 36 ILE CB C 40.78 0.05 1 344 . 36 ILE HB H 1.62 0.02 1 345 . 36 ILE HG2 H 0.74 0.02 1 346 . 36 ILE CG1 C 13.85 0.05 1 347 . 36 ILE HG12 H 0.91 0.02 2 348 . 36 ILE CD1 C 17.94 0.05 1 349 . 36 ILE HD1 H 0.762 0.02 1 350 . 37 GLY H H 8.267 0.02 1 351 . 37 GLY N N 111.53 0.05 1 352 . 37 GLY CA C 42.43 0.05 1 353 . 37 GLY HA2 H 3.994 0.02 2 354 . 37 GLY HA3 H 3.958 0.02 2 355 . 37 GLY C C 171.98 0.05 1 356 . 38 TYR H H 8.834 0.02 1 357 . 38 TYR N N 120.69 0.05 1 358 . 38 TYR CA C 56.58 0.05 1 359 . 38 TYR HA H 4.6 0.02 1 360 . 38 TYR C C 175.43 0.05 1 361 . 38 TYR CB C 43.49 0.05 1 362 . 38 TYR HB2 H 3.323 0.02 2 363 . 38 TYR HB3 H 2.714 0.02 2 364 . 38 TYR HD1 H 7.018 0.02 3 365 . 38 TYR HE1 H 6.616 0.02 3 366 . 39 LYS H H 9.086 0.02 1 367 . 39 LYS N N 120.9 0.05 1 368 . 39 LYS CA C 58.99 0.05 1 369 . 39 LYS HA H 4.172 0.02 1 370 . 39 LYS C C 174.98 0.05 1 371 . 39 LYS CB C 33.32 0.05 1 372 . 39 LYS HB2 H 1.922 0.02 2 373 . 39 LYS HG2 H 1.666 0.02 2 374 . 39 LYS HG3 H 1.555 0.02 2 375 . 39 LYS HD2 H 1.766 0.02 2 376 . 39 LYS CE C 41.74 0.05 1 377 . 39 LYS HE2 H 3.039 0.02 2 378 . 40 GLU H H 7.467 0.02 1 379 . 40 GLU N N 112.04 0.05 1 380 . 40 GLU CA C 53.14 0.05 1 381 . 40 GLU HA H 4.757 0.02 1 382 . 40 GLU C C 173.96 0.05 1 383 . 40 GLU CB C 32.24 0.05 1 384 . 40 GLU HB2 H 2.073 0.02 2 385 . 40 GLU HB3 H 1.758 0.02 2 386 . 40 GLU HG2 H 2.16 0.02 2 387 . 40 GLU HG3 H 2.141 0.02 2 388 . 41 ARG H H 8.228 0.02 1 389 . 41 ARG N N 122.84 0.05 1 390 . 41 ARG CA C 54.29 0.05 1 391 . 41 ARG HA H 3.033 0.02 1 392 . 41 ARG CB C 30.49 0.05 1 393 . 41 ARG HB2 H 0.881 0.02 2 394 . 41 ARG HB3 H 0.112 0.02 2 395 . 41 ARG HG2 H 1.347 0.02 2 396 . 41 ARG HG3 H 0.628 0.02 2 397 . 41 ARG CD C 43.46 0.05 1 398 . 41 ARG HD2 H 2.774 0.02 2 399 . 41 ARG HD3 H 2.752 0.02 2 400 . 42 PRO CA C 62.46 0.05 1 401 . 42 PRO HA H 4.061 0.02 1 402 . 42 PRO C C 176.3 0.05 1 403 . 42 PRO CB C 31.27 0.05 1 404 . 42 PRO HB2 H 1.463 0.02 2 405 . 42 PRO HG2 H 1.579 0.02 2 406 . 42 PRO HD2 H 3.641 0.02 2 407 . 42 PRO HD3 H 3.55 0.02 2 408 . 43 GLU H H 8.466 0.02 1 409 . 43 GLU N N 123.46 0.05 1 410 . 43 GLU CA C 56.63 0.05 1 411 . 43 GLU HA H 4.06 0.02 1 412 . 43 GLU C C 175.5 0.05 1 413 . 43 GLU CB C 30.28 0.05 1 414 . 43 GLU HB2 H 1.967 0.02 2 415 . 43 GLU HB3 H 1.791 0.02 2 416 . 43 GLU HG2 H 2.175 0.02 2 417 . 43 GLU HG3 H 2.09 0.02 2 418 . 44 ALA H H 7.781 0.02 1 419 . 44 ALA N N 121.77 0.05 1 420 . 44 ALA CA C 50.28 0.05 1 421 . 44 ALA HA H 4.577 0.02 1 422 . 44 ALA CB C 19.13 0.05 1 423 . 44 ALA HB H 1.311 0.02 1 424 . 45 PRO CA C 64.1 0.05 1 425 . 45 PRO HA H 4.248 0.02 1 426 . 45 PRO C C 176.62 0.05 1 427 . 45 PRO CB C 31.27 0.05 1 428 . 45 PRO HB2 H 2.209 0.02 2 429 . 45 PRO HG2 H 1.965 0.02 2 430 . 45 PRO HG3 H 1.893 0.02 2 431 . 45 PRO CD C 50.28 0.05 1 432 . 45 PRO HD2 H 3.66 0.02 2 433 . 45 PRO HD3 H 3.627 0.02 2 434 . 46 ASP H H 8.162 0.02 1 435 . 46 ASP N N 116.15 0.05 1 436 . 46 ASP CA C 53.47 0.05 1 437 . 46 ASP HA H 4.519 0.02 1 438 . 46 ASP C C 175.75 0.05 1 439 . 46 ASP CB C 40.09 0.05 1 440 . 46 ASP HB2 H 2.692 0.02 2 441 . 46 ASP HB3 H 2.595 0.02 2 442 . 47 GLN H H 7.791 0.02 1 443 . 47 GLN N N 119.47 0.05 1 444 . 47 GLN CA C 55.48 0.05 1 445 . 47 GLN HA H 4.345 0.02 1 446 . 47 GLN C C 175.62 0.05 1 447 . 47 GLN CB C 29.00 0.05 1 448 . 47 GLN HB2 H 2.117 0.02 2 449 . 47 GLN HB3 H 1.933 0.02 2 450 . 47 GLN CG C 33.38 0.05 1 451 . 47 GLN HG2 H 2.271 0.02 2 452 . 47 GLN HG3 H 2.252 0.02 2 453 . 47 GLN HE21 H 7.408 0.02 2 454 . 47 GLN HE22 H 6.882 0.02 2 455 . 48 THR H H 8.221 0.02 1 456 . 48 THR N N 115.21 0.05 1 457 . 48 THR CA C 61.82 0.05 1 458 . 48 THR HA H 4.244 0.02 1 459 . 48 THR C C 174.31 0.05 1 460 . 48 THR CB C 69.29 0.05 1 461 . 48 THR HB H 4.154 0.02 1 462 . 48 THR CG2 C 21.32 0.05 1 463 . 48 THR HG2 H 1.117 0.02 1 464 . 49 LEU H H 7.985 0.02 1 465 . 49 LEU N N 126.72 0.05 1 466 . 49 LEU CA C 52.81 0.05 1 467 . 49 LEU HA H 4.63 0.02 1 468 . 49 LEU C C 174.17 0.05 1 469 . 49 LEU CB C 41.68 0.05 1 470 . 49 LEU HB2 H 1.565 0.02 2 471 . 49 LEU HG H 1.635 0.02 1 472 . 49 LEU CD1 C 23.53 0.05 2 473 . 49 LEU HD1 H 0.867 0.02 2 474 . 49 LEU HD2 H 0.842 0.02 2 475 . 50 PRO CA C 60.95 0.05 1 476 . 50 PRO HA H 4.745 0.02 1 477 . 50 PRO HB2 H 2.304 0.02 2 478 . 50 PRO HB3 H 1.826 0.02 2 479 . 50 PRO CG C 28.93 0.05 1 480 . 50 PRO HG2 H 2.093 0.02 2 481 . 50 PRO HG3 H 1.975 0.02 2 482 . 50 PRO HD2 H 3.881 0.02 2 483 . 50 PRO HD3 H 3.658 0.02 2 484 . 51 PRO CA C 62.28 0.05 1 485 . 51 PRO HA H 3.888 0.02 1 486 . 51 PRO C C 176.68 0.05 1 487 . 51 PRO CB C 31.58 0.05 1 488 . 51 PRO HB2 H 2.149 0.02 2 489 . 51 PRO HB3 H 1.792 0.02 2 490 . 51 PRO HG2 H 2.061 0.02 2 491 . 51 PRO HG3 H 2.032 0.02 2 492 . 51 PRO HD2 H 3.84 0.02 2 493 . 51 PRO HD3 H 3.604 0.02 2 494 . 52 LEU H H 8.152 0.02 1 495 . 52 LEU N N 121.85 0.05 1 496 . 52 LEU CA C 55.59 0.05 1 497 . 52 LEU HA H 4.207 0.02 1 498 . 52 LEU C C 177.01 0.05 1 499 . 52 LEU CB C 42.76 0.05 1 500 . 52 LEU HB2 H 1.639 0.02 2 501 . 52 LEU HB3 H 1.58 0.02 2 502 . 52 LEU HG H 1.352 0.02 1 503 . 52 LEU HD1 H 0.831 0.02 2 504 . 52 LEU HD2 H 0.801 0.02 2 505 . 53 ASN H H 7.605 0.02 1 506 . 53 ASN N N 114.51 0.05 1 507 . 53 ASN CA C 52.04 0.05 1 508 . 53 ASN HA H 4.904 0.02 1 509 . 53 ASN C C 173.23 0.05 1 510 . 53 ASN CB C 43.23 0.05 1 511 . 53 ASN HB2 H 2.592 0.02 2 512 . 53 ASN HB3 H 2.56 0.02 2 513 . 53 ASN HD21 H 7.71 0.02 2 514 . 53 ASN HD22 H 6.89 0.02 2 515 . 54 ASN H H 8.794 0.02 1 516 . 54 ASN N N 121.07 0.05 1 517 . 54 ASN CA C 52.77 0.05 1 518 . 54 ASN HA H 4.963 0.02 1 519 . 54 ASN C C 172.84 0.05 1 520 . 54 ASN CB C 39.04 0.05 1 521 . 54 ASN HB2 H 2.717 0.02 2 522 . 54 ASN HB3 H 2.465 0.02 2 523 . 54 ASN HD21 H 7.263 0.02 2 524 . 54 ASN HD22 H 6.591 0.02 2 525 . 55 PHE H H 8.288 0.02 1 526 . 55 PHE N N 122.31 0.05 1 527 . 55 PHE CA C 54.96 0.05 1 528 . 55 PHE HA H 5.154 0.02 1 529 . 55 PHE CB C 40.61 0.05 1 530 . 55 PHE HB2 H 3.329 0.02 2 531 . 55 PHE HB3 H 3.261 0.02 2 532 . 55 PHE HD1 H 7.2 0.02 3 533 . 55 PHE HE1 H 7.073 0.02 3 534 . 56 SER H H 8.713 0.02 1 535 . 56 SER N N 113.61 0.05 1 536 . 56 SER CA C 55.48 0.05 1 537 . 56 SER HA H 5.332 0.02 1 538 . 56 SER C C 177.02 0.05 1 539 . 56 SER CB C 64.11 0.05 1 540 . 56 SER HB2 H 3.848 0.02 2 541 . 56 SER HB3 H 3.747 0.02 2 542 . 57 VAL H H 8.943 0.02 1 543 . 57 VAL N N 118.58 0.05 1 544 . 57 VAL CA C 60.58 0.05 1 545 . 57 VAL HA H 5.323 0.02 1 546 . 57 VAL C C 174.66 0.05 1 547 . 57 VAL HB H 2.594 0.02 1 548 . 57 VAL HG1 H 0.783 0.02 1 549 . 57 VAL HG2 H 0.709 0.02 1 550 . 58 ALA H H 8.155 0.02 1 551 . 58 ALA N N 124.11 0.05 1 552 . 58 ALA CA C 53.98 0.05 1 553 . 58 ALA HA H 3.975 0.02 1 554 . 58 ALA C C 177.97 0.05 1 555 . 58 ALA CB C 18.16 0.05 1 556 . 58 ALA HB H 1.334 0.02 1 557 . 61 GLN CA C 54.44 0.05 1 558 . 61 GLN HA H 4.659 0.02 1 559 . 61 GLN C C 174.44 0.05 1 560 . 61 GLN CB C 31.56 0.05 1 561 . 61 GLN HB2 H 2.047 0.02 2 562 . 61 GLN HB3 H 1.833 0.02 2 563 . 61 GLN CG C 33.65 0.05 1 564 . 61 GLN HG2 H 2.332 0.02 2 565 . 61 GLN HG3 H 2.301 0.02 2 566 . 61 GLN HE21 H 7.535 0.02 2 567 . 61 GLN HE22 H 6.78 0.02 2 568 . 62 LEU H H 8.806 0.02 1 569 . 62 LEU N N 123.62 0.05 1 570 . 62 LEU CA C 53.57 0.05 1 571 . 62 LEU HA H 5.536 0.02 1 572 . 62 LEU C C 176.77 0.05 1 573 . 62 LEU CB C 45.93 0.05 1 574 . 62 LEU HB2 H 1.715 0.02 2 575 . 62 LEU HB3 H 1.32 0.02 2 576 . 62 LEU HG H 1.594 0.02 1 577 . 62 LEU CD1 C 25.75 0.05 2 578 . 62 LEU HD1 H 0.921 0.02 2 579 . 62 LEU HD2 H 0.846 0.02 2 580 . 63 MET H H 8.825 0.02 1 581 . 63 MET N N 120.04 0.05 1 582 . 63 MET CA C 54.49 0.05 1 583 . 63 MET HA H 4.804 0.02 1 584 . 63 MET C C 174.44 0.05 1 585 . 63 MET CB C 36.16 0.05 1 586 . 63 MET HB2 H 2.056 0.02 2 587 . 63 MET HB3 H 1.912 0.02 2 588 . 63 MET HG2 H 2.512 0.02 2 589 . 63 MET HG3 H 2.407 0.02 2 590 . 64 LYS H H 8.904 0.02 1 591 . 64 LYS N N 122.98 0.05 1 592 . 64 LYS CA C 55.75 0.05 1 593 . 64 LYS HA H 4.873 0.02 1 594 . 64 LYS C C 174.8 0.05 1 595 . 64 LYS CB C 34.85 0.05 1 596 . 64 LYS HB2 H 1.818 0.02 2 597 . 64 LYS HG2 H 1.448 0.02 2 598 . 64 LYS HG3 H 1.313 0.02 2 599 . 64 LYS HD2 H 1.778 0.02 2 600 . 64 LYS CE C 41.38 0.05 1 601 . 64 LYS HE2 H 2.914 0.02 2 602 . 65 THR H H 8.056 0.02 1 603 . 65 THR N N 115.65 0.05 1 604 . 65 THR CA C 59.89 0.05 1 605 . 65 THR HA H 4.696 0.02 1 606 . 65 THR C C 171.32 0.05 1 607 . 65 THR CB C 69.54 0.05 1 608 . 65 THR HB H 4.263 0.02 1 609 . 65 THR CG2 C 20.31 0.05 1 610 . 65 THR HG2 H 1.053 0.02 1 611 . 66 GLU H H 8.413 0.02 1 612 . 66 GLU N N 119.67 0.05 1 613 . 66 GLU CA C 52.82 0.05 1 614 . 66 GLU HA H 5.084 0.02 1 615 . 66 GLU C C 174.99 0.05 1 616 . 66 GLU CB C 28.78 0.05 1 617 . 66 GLU HB2 H 2.393 0.02 2 618 . 66 GLU HB3 H 2.205 0.02 2 619 . 66 GLU HG2 H 2.442 0.02 2 620 . 67 ARG H H 7.775 0.02 1 621 . 67 ARG N N 117.76 0.05 1 622 . 67 ARG CA C 51.92 0.05 1 623 . 67 ARG HA H 4.408 0.02 1 624 . 67 ARG C C 174.49 0.05 1 625 . 67 ARG CB C 31.95 0.05 1 626 . 67 ARG HB2 H 1.439 0.02 2 627 . 67 ARG HG2 H 1.693 0.02 2 628 . 67 ARG HG3 H 1.541 0.02 2 629 . 67 ARG HD2 H 3.101 0.02 2 630 . 67 ARG HD3 H 3.13 0.02 2 631 . 68 PRO CA C 63.71 0.05 1 632 . 68 PRO HA H 4.512 0.02 1 633 . 68 PRO C C 175.43 0.05 1 634 . 68 PRO CB C 34.32 0.05 1 635 . 68 PRO HB2 H 2.483 0.02 2 636 . 68 PRO HB3 H 1.867 0.02 2 637 . 68 PRO HG2 H 2.25 0.02 2 638 . 68 PRO HG3 H 2.126 0.02 2 639 . 68 PRO HD2 H 3.682 0.02 2 640 . 68 PRO HD3 H 3.566 0.02 2 641 . 69 ARG H H 7.457 0.02 1 642 . 69 ARG N N 119.97 0.05 1 643 . 69 ARG CA C 52.14 0.05 1 644 . 69 ARG HA H 4.695 0.02 1 645 . 69 ARG C C 172.37 0.05 1 646 . 69 ARG CB C 31.71 0.05 1 647 . 69 ARG HB2 H 1.148 0.02 2 648 . 69 ARG HG2 H 1.539 0.02 2 649 . 69 ARG HG3 H 1.239 0.02 2 650 . 69 ARG HD2 H 3.037 0.02 2 651 . 69 ARG HD3 H 3.004 0.02 2 652 . 70 PRO CA C 62.44 0.05 1 653 . 70 PRO HA H 4.59 0.02 1 654 . 70 PRO C C 175.8 0.05 1 655 . 70 PRO CB C 32.72 0.05 1 656 . 70 PRO HB2 H 2.376 0.02 2 657 . 70 PRO HB3 H 1.797 0.02 2 658 . 70 PRO HG2 H 2.013 0.02 2 659 . 70 PRO HG3 H 1.982 0.02 2 660 . 70 PRO HD2 H 3.38 0.02 2 661 . 70 PRO HD3 H 3.357 0.02 2 662 . 71 ASN H H 8.849 0.02 1 663 . 71 ASN N N 112.69 0.05 1 664 . 71 ASN CA C 55.09 0.05 1 665 . 71 ASN HA H 4.062 0.02 1 666 . 71 ASN C C 174.44 0.05 1 667 . 71 ASN CB C 37.52 0.05 1 668 . 71 ASN HB2 H 3.243 0.02 2 669 . 71 ASN HB3 H 2.438 0.02 2 670 . 72 THR H H 7.58 0.02 1 671 . 72 THR N N 116.28 0.05 1 672 . 72 THR CA C 62.59 0.05 1 673 . 72 THR HA H 4.063 0.02 1 674 . 72 THR C C 175.76 0.05 1 675 . 72 THR CB C 69.79 0.05 1 676 . 72 THR HB H 5.419 0.02 1 677 . 72 THR CG2 C 22.99 0.05 1 678 . 72 THR HG2 H 1.246 0.02 1 679 . 73 PHE H H 9.637 0.02 1 680 . 73 PHE N N 123.41 0.05 1 681 . 73 PHE CA C 56.42 0.05 1 682 . 73 PHE HA H 5.603 0.02 1 683 . 73 PHE C C 171.22 0.05 1 684 . 73 PHE CB C 42.17 0.05 1 685 . 73 PHE HB2 H 3.146 0.02 2 686 . 73 PHE HB3 H 3.016 0.02 2 687 . 73 PHE HD1 H 6.847 0.02 3 688 . 73 PHE HE1 H 6.62 0.02 3 689 . 73 PHE HZ H 6.19 0.02 1 690 . 74 VAL H H 9.17 0.02 1 691 . 74 VAL N N 121.71 0.05 1 692 . 74 VAL CA C 60.08 0.05 1 693 . 74 VAL HA H 4.912 0.02 1 694 . 74 VAL C C 175.24 0.05 1 695 . 74 VAL CB C 35.28 0.05 1 696 . 74 VAL HB H 1.823 0.02 1 697 . 74 VAL HG1 H 0.766 0.02 1 698 . 74 VAL HG2 H 0.908 0.02 1 699 . 75 ILE H H 9.282 0.02 1 700 . 75 ILE N N 124.2 0.05 1 701 . 75 ILE CA C 59.81 0.05 1 702 . 75 ILE HA H 4.834 0.02 1 703 . 75 ILE HB H 1.835 0.02 1 704 . 75 ILE HG2 H 0.79 0.02 1 705 . 75 ILE HG12 H 0.97 0.02 2 706 . 75 ILE CD1 C 20.64 0.05 1 707 . 75 ILE HD1 H 0.747 0.02 1 708 . 80 TRP HD1 H 7.248 0.02 1 709 . 80 TRP HE1 H 10.20 0.02 1 710 . 87 THR H H 8.37 0.02 1 711 . 87 THR CA C 62.93 0.05 1 712 . 87 THR HA H 5.54 0.02 1 713 . 87 THR C C 171.72 0.05 1 714 . 87 THR CB C 69.54 0.05 1 715 . 87 THR HB H 4.575 0.02 1 716 . 87 THR HG2 H 1.091 0.02 1 717 . 88 PHE H H 8.781 0.02 1 718 . 88 PHE N N 123.67 0.05 1 719 . 88 PHE CA C 55.82 0.05 1 720 . 88 PHE HA H 5.517 0.02 1 721 . 88 PHE C C 173.85 0.05 1 722 . 88 PHE CB C 43.81 0.05 1 723 . 88 PHE HB2 H 3.053 0.02 2 724 . 88 PHE HB3 H 2.904 0.02 2 725 . 88 PHE HD1 H 6.853 0.02 3 726 . 88 PHE HE1 H 6.618 0.02 3 727 . 88 PHE HZ H 6.195 0.02 1 728 . 89 HIS H H 9.453 0.02 1 729 . 89 HIS N N 118.14 0.05 1 730 . 89 HIS CA C 55.49 0.05 1 731 . 89 HIS HA H 5.245 0.02 1 732 . 89 HIS C C 172.46 0.05 1 733 . 89 HIS CB C 32.6 0.05 1 734 . 89 HIS HB2 H 2.803 0.02 2 735 . 89 HIS HB3 H 2.539 0.02 2 736 . 89 HIS HD2 H 6.492 0.02 1 737 . 90 VAL H H 7.197 0.02 1 738 . 90 VAL N N 116.5 0.05 1 739 . 90 VAL CA C 58.89 0.05 1 740 . 90 VAL HA H 4.776 0.02 1 741 . 90 VAL C C 174.64 0.05 1 742 . 90 VAL CB C 33.85 0.05 1 743 . 90 VAL HB H 2.491 0.02 1 744 . 90 VAL CG1 C 24.26 0.05 1 745 . 90 VAL HG1 H 1.11 0.02 1 746 . 90 VAL HG2 H 1.044 0.02 1 747 . 91 ASP H H 8.536 0.02 1 748 . 91 ASP N N 117.35 0.05 1 749 . 91 ASP CA C 56.3 0.05 1 750 . 91 ASP HA H 4.61 0.02 1 751 . 91 ASP C C 175.69 0.05 1 752 . 91 ASP CB C 41.6 0.05 1 753 . 91 ASP HB2 H 2.83 0.02 2 754 . 91 ASP HB3 H 2.778 0.02 2 755 . 92 SER H H 7.449 0.02 1 756 . 92 SER N N 111.57 0.05 1 757 . 92 SER CA C 55.28 0.05 1 758 . 92 SER HA H 5.045 0.02 1 759 . 92 SER CB C 64.41 0.05 1 760 . 92 SER HB2 H 4.263 0.02 2 761 . 92 SER HB3 H 3.906 0.02 2 762 . 93 PRO CA C 64.97 0.05 1 763 . 93 PRO HA H 4.302 0.02 1 764 . 93 PRO C C 180.07 0.05 1 765 . 93 PRO CB C 31.26 0.05 1 766 . 93 PRO HB2 H 2.46 0.02 2 767 . 93 PRO HB3 H 2.121 0.02 2 768 . 93 PRO CG C 27.29 0.05 1 769 . 93 PRO HG2 H 2.176 0.02 2 770 . 93 PRO HD2 H 4.036 0.02 2 771 . 93 PRO HD3 H 3.878 0.02 2 772 . 94 ASP H H 8.459 0.02 1 773 . 94 ASP N N 119.66 0.05 1 774 . 94 ASP CA C 56.77 0.05 1 775 . 94 ASP HA H 4.401 0.02 1 776 . 94 ASP C C 178.15 0.05 1 777 . 94 ASP CB C 39.79 0.05 1 778 . 94 ASP HB2 H 2.673 0.02 2 779 . 94 ASP HB3 H 2.542 0.02 2 780 . 95 GLU H H 7.647 0.02 1 781 . 95 GLU N N 120.49 0.05 1 782 . 95 GLU CA C 58.69 0.05 1 783 . 95 GLU HA H 4.154 0.02 1 784 . 95 GLU C C 178.52 0.05 1 785 . 95 GLU CB C 30.32 0.05 1 786 . 95 GLU HB2 H 2.247 0.02 2 787 . 95 GLU HB3 H 2.149 0.02 2 788 . 95 GLU CG C 36.68 0.05 1 789 . 95 GLU HG2 H 2.512 0.02 2 790 . 95 GLU HG3 H 2.372 0.02 2 791 . 96 ARG H H 7.673 0.02 1 792 . 96 ARG N N 119.96 0.05 1 793 . 96 ARG CA C 60.64 0.05 1 794 . 96 ARG HA H 3.827 0.02 1 795 . 96 ARG C C 176.72 0.05 1 796 . 96 ARG CB C 29.00 0.05 1 797 . 96 ARG HB2 H 1.565 0.02 2 798 . 96 ARG HB3 H 1.535 0.02 2 799 . 96 ARG HG2 H 1.101 0.02 2 800 . 96 ARG HG3 H 1.036 0.02 2 801 . 97 GLU H H 7.934 0.02 1 802 . 97 GLU N N 119.11 0.05 1 803 . 97 GLU CA C 59.02 0.05 1 804 . 97 GLU HA H 3.855 0.02 1 805 . 97 GLU C C 178.48 0.05 1 806 . 97 GLU CB C 28.7 0.05 1 807 . 97 GLU HB2 H 2.16 0.02 2 808 . 97 GLU HB3 H 2.123 0.02 2 809 . 97 GLU HG2 H 2.33 0.02 2 810 . 98 GLU H H 7.871 0.02 1 811 . 98 GLU N N 117.32 0.05 1 812 . 98 GLU CA C 59.24 0.05 1 813 . 98 GLU HA H 3.88 0.02 1 814 . 98 GLU C C 180.19 0.05 1 815 . 98 GLU CB C 29.31 0.05 1 816 . 98 GLU HB2 H 2.16 0.02 2 817 . 98 GLU HB3 H 2.082 0.02 2 818 . 98 GLU CG C 35.31 0.05 1 819 . 98 GLU HG2 H 2.339 0.02 2 820 . 99 TRP H H 8.08 0.02 1 821 . 99 TRP N N 119.81 0.05 1 822 . 99 TRP CA C 61.74 0.05 1 823 . 99 TRP HA H 3.847 0.02 1 824 . 99 TRP C C 177.78 0.05 1 825 . 99 TRP HB2 H 2.829 0.02 2 826 . 99 TRP HB3 H 2.608 0.02 2 827 . 99 TRP HD1 H 7.172 0.02 1 828 . 99 TRP HE1 H 11.06 0.02 1 829 . 99 TRP HZ2 H 6.784 0.02 1 830 . 99 TRP HZ3 H 6.816 0.02 1 831 . 99 TRP HH2 H 6.478 0.02 1 832 . 100 MET H H 8.294 0.02 1 833 . 100 MET N N 116.09 0.05 1 834 . 100 MET CA C 59.9 0.05 1 835 . 100 MET HA H 3.441 0.02 1 836 . 100 MET C C 177.59 0.05 1 837 . 100 MET HB2 H 1.809 0.02 2 838 . 100 MET HG2 H 2.317 0.02 2 839 . 101 ARG H H 8.388 0.02 1 840 . 101 ARG N N 118.27 0.05 1 841 . 101 ARG CA C 58.91 0.05 1 842 . 101 ARG HA H 3.867 0.02 1 843 . 101 ARG C C 178.64 0.05 1 844 . 101 ARG CB C 29.92 0.05 1 845 . 101 ARG HB2 H 1.801 0.02 2 846 . 101 ARG HB3 H 1.697 0.02 2 847 . 101 ARG HG2 H 1.514 0.02 2 848 . 101 ARG CD C 42.95 0.05 1 849 . 101 ARG HD2 H 3.117 0.02 2 850 . 101 ARG HD3 H 3.089 0.02 2 851 . 102 ALA H H 7.55 0.02 1 852 . 102 ALA N N 121.87 0.05 1 853 . 102 ALA CA C 55.13 0.05 1 854 . 102 ALA HA H 3.959 0.02 1 855 . 102 ALA C C 178.54 0.05 1 856 . 102 ALA CB C 18.05 0.05 1 857 . 102 ALA HB H 1.131 0.02 1 858 . 103 ILE H H 8.298 0.02 1 859 . 103 ILE N N 117.18 0.05 1 860 . 103 ILE CA C 65.9 0.05 1 861 . 103 ILE HA H 3.308 0.02 1 862 . 103 ILE C C 176.85 0.05 1 863 . 103 ILE CB C 37.9 0.05 1 864 . 103 ILE HB H 1.594 0.02 1 865 . 103 ILE HG2 H 0.705 0.02 1 866 . 103 ILE HG12 H 0.837 0.02 2 867 . 103 ILE CD1 C 14.35 0.05 1 868 . 103 ILE HD1 H 0.507 0.02 1 869 . 104 GLN H H 8.116 0.02 1 870 . 104 GLN N N 117.77 0.05 1 871 . 104 GLN CA C 58.3 0.05 1 872 . 104 GLN HA H 3.823 0.02 1 873 . 104 GLN C C 177.7 0.05 1 874 . 104 GLN CB C 28.89 0.05 1 875 . 104 GLN HB2 H 2.049 0.02 2 876 . 104 GLN HB3 H 1.976 0.02 2 877 . 104 GLN HG2 H 2.306 0.02 2 878 . 104 GLN HG3 H 2.268 0.02 2 879 . 104 GLN HE21 H 7.242 0.02 2 880 . 104 GLN HE22 H 7.114 0.02 2 881 . 105 MET H H 8.163 0.02 1 882 . 105 MET N N 119.13 0.05 1 883 . 105 MET CA C 58.94 0.05 1 884 . 105 MET HA H 4.045 0.02 1 885 . 105 MET C C 179.54 0.05 1 886 . 105 MET HB2 H 2.25 0.02 2 887 . 105 MET HB3 H 2.145 0.02 2 888 . 105 MET CG C 31.4 0.05 1 889 . 105 MET HG2 H 2.634 0.02 2 890 . 105 MET HG3 H 2.429 0.02 2 891 . 106 VAL H H 8.144 0.02 1 892 . 106 VAL N N 121.13 0.05 1 893 . 106 VAL CA C 66.15 0.05 1 894 . 106 VAL HA H 3.585 0.02 1 895 . 106 VAL C C 179.11 0.05 1 896 . 106 VAL CB C 31.13 0.05 1 897 . 106 VAL HB H 2.016 0.02 1 898 . 106 VAL HG1 H 0.824 0.02 1 899 . 106 VAL CG2 C 24.26 0.05 1 900 . 106 VAL HG2 H 0.977 0.02 1 901 . 107 ALA H H 8.875 0.02 1 902 . 107 ALA N N 123.68 0.05 1 903 . 107 ALA CA C 56.01 0.05 1 904 . 107 ALA HA H 3.859 0.02 1 905 . 107 ALA C C 180.99 0.05 1 906 . 107 ALA CB C 18.02 0.05 1 907 . 107 ALA HB H 1.523 0.02 1 908 . 108 ASN H H 8.684 0.02 1 909 . 108 ASN N N 116.6 0.05 1 910 . 108 ASN CA C 55.14 0.05 1 911 . 108 ASN HA H 4.447 0.02 1 912 . 108 ASN C C 177.28 0.05 1 913 . 108 ASN CB C 37.33 0.05 1 914 . 108 ASN HB2 H 2.838 0.02 2 915 . 108 ASN HB3 H 2.941 0.02 2 916 . 108 ASN HD21 H 7.633 0.02 2 917 . 108 ASN HD22 H 7.073 0.02 2 918 . 109 SER H H 7.98 0.02 1 919 . 109 SER N N 116.33 0.05 1 920 . 109 SER CA C 60.2 0.05 1 921 . 109 SER HA H 4.429 0.02 1 922 . 109 SER C C 174.21 0.05 1 923 . 109 SER CB C 63.23 0.05 1 924 . 109 SER HB2 H 4.072 0.02 2 925 . 109 SER HB3 H 4.036 0.02 2 926 . 110 LEU H H 7.202 0.02 1 927 . 110 LEU N N 122.09 0.05 1 928 . 110 LEU CA C 54.71 0.05 1 929 . 110 LEU HA H 4.437 0.02 1 930 . 110 LEU C C 176.36 0.05 1 931 . 110 LEU CB C 41.78 0.05 1 932 . 110 LEU HB2 H 1.941 0.02 2 933 . 110 LEU HB3 H 1.699 0.02 2 934 . 110 LEU HG H 1.739 0.02 1 935 . 110 LEU CD1 C 25.61 0.05 2 936 . 110 LEU HD1 H 0.778 0.02 2 937 . 110 LEU HD2 H 0.703 0.02 2 938 . 111 LYS H H 7.301 0.02 1 939 . 111 LYS N N 125.88 0.05 1 940 . 111 LYS CA C 58.01 0.05 1 941 . 111 LYS HA H 4.088 0.02 1 942 . 111 LYS CB C 33.55 0.05 1 943 . 111 LYS HB2 H 1.864 0.02 2 944 . 111 LYS HB3 H 1.713 0.02 2 945 . 111 LYS HG2 H 1.559 0.02 2 946 . 111 LYS HG3 H 1.471 0.02 2 947 . 111 LYS HD2 H 1.765 0.02 2 948 . 111 LYS CE C 41.77 0.05 1 949 . 111 LYS HE2 H 3.005 0.02 2 stop_ save_