data_6161 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Full 1H, 13C and 15N Chemical Shift Assignments for the GI Domain of the yeast Linker Histone, Hho1p ; _BMRB_accession_number 6161 _BMRB_flat_file_name bmr6161.str _Entry_type original _Submission_date 2004-04-01 _Accession_date 2004-04-01 _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 Coles Patrick . . 2 Thomas Jean O. . 3 Stott Katherine . . 4 Stevens Timothy J. . 5 Ali Tariq . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 578 "13C chemical shifts" 334 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-06-30 original author 'Original release' 2005-02-07 update BMRB 'Updated the relationship loop' stop_ loop_ _Related_BMRB_accession_number _Relationship 6162 'domain II' 6476 'GII loop mutant, GII-L' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Two homologous domains of similar structure but different stability in the yeast linker histone, Hho1p' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15050829 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ali Tariq . . 2 Coles Patrick . . 3 Stevens Timothy J. . 4 Stott Katherine . . 5 Thomas Jean O. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 338 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 139 _Page_last 148 _Year 2004 _Details . loop_ _Keyword 'DNA-binding domain' 'linker histone' 'winged helix' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Ali T, Coles P, Stevens TJ, Stott K, Thomas JO. J Mol Biol. 2004 Apr 16;338(1):139-48. ; _Citation_title 'Two homologous domains of similar structure but different stability in the yeast linker histone, Hho1p.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15050829 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ali Tariq . . 2 Coles Patrick . . 3 Stevens 'Timothy J' J. . 4 Stott Katherine . . 5 Thomas 'Jean O' O. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 338 _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 139 _Page_last 148 _Year 2004 _Details ; The Saccharomyces cerevisiae homologue of the linker histone H1, Hho1p, has two domains that are similar in sequence to the globular domain of H1 (and variants such as H5). It is an open question whether both domains are functional and whether they play similar structural roles. Preliminary structural studies showed that the two isolated domains, GI and GII, differ significantly in stability. In 10 mM sodium phosphate (pH 7), the GI domain, like the globular domains of H1 and H5, GH1 and GH5, was stably folded, whereas GII was largely unstructured. However, at high concentrations of large tetrahedral anions (phosphate, sulphate, perchlorate), which might mimic the charge-screening effects of DNA phosphate groups, GII was folded. In view of the potential significance of these observations in relation to the role of Hho1p, we have now determined the structures of its GI and GII domains by NMR spectroscopy under conditions in which GII (like GI) is folded. The backbone r.m.s.d. over the ordered residues is 0.43 A for GI and 0.97 A for GII. Both structures show the "winged-helix" fold typical of GH1 and GH5 and are very similar to each other, with an r.m.s.d. over the structured regions of 1.3 A, although there are distinct differences. The potential for GII to adopt a structure similar to that of GI when Hho1p is bound to chromatin in vivo suggests that both globular domains might be functional. Whether Hho1p performs a structural role by bridging two nucleosomes remains to be determined. ; save_ ################################## # Molecular system description # ################################## save_system_Hho1p_GI _Saveframe_category molecular_system _Mol_system_name 'Yeast linker histone globular domain I' _Abbreviation_common 'Hho1p GI' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Hho1p GI' $Hho1p_GI stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'DNA-binding domain' 'linker histone' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Hho1p_GI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Yeast linker histone globular domain I' _Abbreviation_common 'Hho1p GI' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; KKEEASSKSYRELIIEGLTA LKERKGSSRPALKKFIKENY PIVGSASNFDLYFNNAIKKG VEAGDFEQPKGPAGAVKLAK KKSPEVKKEKEVS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 38 LYS 2 39 LYS 3 40 GLU 4 41 GLU 5 42 ALA 6 43 SER 7 44 SER 8 45 LYS 9 46 SER 10 47 TYR 11 48 ARG 12 49 GLU 13 50 LEU 14 51 ILE 15 52 ILE 16 53 GLU 17 54 GLY 18 55 LEU 19 56 THR 20 57 ALA 21 58 LEU 22 59 LYS 23 60 GLU 24 61 ARG 25 62 LYS 26 63 GLY 27 64 SER 28 65 SER 29 66 ARG 30 67 PRO 31 68 ALA 32 69 LEU 33 70 LYS 34 71 LYS 35 72 PHE 36 73 ILE 37 74 LYS 38 75 GLU 39 76 ASN 40 77 TYR 41 78 PRO 42 79 ILE 43 80 VAL 44 81 GLY 45 82 SER 46 83 ALA 47 84 SER 48 85 ASN 49 86 PHE 50 87 ASP 51 88 LEU 52 89 TYR 53 90 PHE 54 91 ASN 55 92 ASN 56 93 ALA 57 94 ILE 58 95 LYS 59 96 LYS 60 97 GLY 61 98 VAL 62 99 GLU 63 100 ALA 64 101 GLY 65 102 ASP 66 103 PHE 67 104 GLU 68 105 GLN 69 106 PRO 70 107 LYS 71 108 GLY 72 109 PRO 73 110 ALA 74 111 GLY 75 112 ALA 76 113 VAL 77 114 LYS 78 115 LEU 79 116 ALA 80 117 LYS 81 118 LYS 82 119 LYS 83 120 SER 84 121 PRO 85 122 GLU 86 123 VAL 87 124 LYS 88 125 LYS 89 126 GLU 90 127 LYS 91 128 GLU 92 129 VAL 93 130 SER 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 1UHM "Solution Structure Of The Globular Domain Of Linker Histone Homolog Hho1p From S. Cerevisiae" 83.87 78 100.00 100.00 3.10e-46 PDB 1UST "Yeast Histone H1 Globular Domain I, Hho1p Gi, Solution Nmr Structures" 100.00 93 100.00 100.00 1.06e-55 GB EGA60263 "Hho1p [Saccharomyces cerevisiae FostersO]" 100.00 185 98.92 98.92 5.68e-55 GB EGA76627 "Hho1p [Saccharomyces cerevisiae Vin13]" 100.00 178 100.00 100.00 1.44e-56 GB EGA84535 "Hho1p [Saccharomyces cerevisiae VL3]" 100.00 185 100.00 100.00 6.41e-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 _Gene_mnemonic $Hho1p_GI 'Baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae hho1 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 $Hho1p_GI '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 _Isotopic_labeling $Hho1p_GI 2.7 mM '[U-95% 13C; U-95% 15N]' 'sodium phosphate' 100 mM . DSS 10 mM . D2O 99.8 % . stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Saveframe_category software _Name AZARA _Version 2.7 loop_ _Task 'Spectrum processing' stop_ _Details . save_ save_ANSIG _Saveframe_category software _Name ANSIG _Version 3.3 loop_ _Task Assignment stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY-15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-15N-HSQC _Sample_label $sample_1 save_ save_15N-HNHA_2 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HNHA _Sample_label $sample_1 save_ save_15N-HSQC-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC-TOCSY _Sample_label $sample_1 save_ save_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_(H)CC(CO)NH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)NH-TOCSY _Sample_label $sample_1 save_ save_HC(C)H-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HC(C)H-TOCSY _Sample_label $sample_1 save_ save_NOESY-13C-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-13C-HSQC _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.10 . M pH 7.0 0.2 pH temperature 288 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 0.00 external indirect . . . 0.404808636 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.00 external 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 . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Hho1p GI' _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 38 1 LYS CA C 56.30 0.12 1 2 38 1 LYS CB C 33.06 0.12 1 3 38 1 LYS CD C 29.11 0.12 1 4 38 1 LYS CE C 41.98 0.12 1 5 38 1 LYS CG C 24.62 0.12 1 6 39 2 LYS CA C 56.63 0.12 1 7 39 2 LYS CB C 32.93 0.12 1 8 39 2 LYS CD C 29.03 0.12 1 9 39 2 LYS CE C 42.05 0.12 1 10 39 2 LYS CG C 24.70 0.12 1 11 39 2 LYS H H 8.66 0.03 1 12 39 2 LYS HA H 4.26 0.03 1 13 39 2 LYS HB2 H 1.77 0.03 1 14 39 2 LYS HB3 H 1.77 0.03 1 15 39 2 LYS HD2 H 1.69 0.03 1 16 39 2 LYS HD3 H 1.69 0.03 1 17 39 2 LYS HE2 H 2.98 0.03 1 18 39 2 LYS HE3 H 2.98 0.03 1 19 39 2 LYS HG2 H 1.43 0.03 1 20 39 2 LYS HG3 H 1.43 0.03 1 21 39 2 LYS N N 124.15 0.15 1 22 40 3 GLU CA C 56.44 0.12 1 23 40 3 GLU CB C 30.16 0.12 1 24 40 3 GLU CG C 36.07 0.12 1 25 40 3 GLU H H 8.70 0.03 1 26 40 3 GLU HA H 4.26 0.03 1 27 40 3 GLU HB2 H 2.03 0.03 2 28 40 3 GLU HB3 H 1.93 0.03 2 29 40 3 GLU HG2 H 2.26 0.03 1 30 40 3 GLU HG3 H 2.26 0.03 1 31 40 3 GLU N N 122.20 0.15 1 32 41 4 GLU CA C 56.24 0.12 1 33 41 4 GLU CB C 30.35 0.12 1 34 41 4 GLU CG C 36.20 0.12 1 35 41 4 GLU H H 8.46 0.03 1 36 41 4 GLU HA H 4.27 0.03 1 37 41 4 GLU HB2 H 1.97 0.03 1 38 41 4 GLU HB3 H 1.97 0.03 1 39 41 4 GLU HG2 H 2.27 0.03 1 40 41 4 GLU HG3 H 2.27 0.03 1 41 41 4 GLU N N 122.06 0.15 1 42 42 5 ALA CA C 52.68 0.12 1 43 42 5 ALA CB C 19.20 0.12 1 44 42 5 ALA H H 8.45 0.03 1 45 42 5 ALA HA H 4.32 0.03 1 46 42 5 ALA HB H 1.41 0.03 1 47 42 5 ALA N N 124.87 0.15 1 48 43 6 SER CA C 58.29 0.12 1 49 43 6 SER CB C 63.77 0.12 1 50 43 6 SER H H 8.36 0.03 1 51 43 6 SER HA H 4.45 0.03 1 52 43 6 SER HB2 H 3.88 0.03 1 53 43 6 SER HB3 H 3.88 0.03 1 54 43 6 SER N N 114.39 0.15 1 55 44 7 SER CA C 58.48 0.12 1 56 44 7 SER CB C 63.62 0.12 1 57 44 7 SER H H 8.39 0.03 1 58 44 7 SER HA H 4.42 0.03 1 59 44 7 SER HB2 H 3.81 0.03 1 60 44 7 SER HB3 H 3.81 0.03 1 61 44 7 SER N N 117.66 0.15 1 62 45 8 LYS CA C 56.22 0.12 1 63 45 8 LYS CB C 33.84 0.12 1 64 45 8 LYS CD C 29.52 0.12 1 65 45 8 LYS CE C 42.16 0.12 1 66 45 8 LYS CG C 25.32 0.12 1 67 45 8 LYS H H 8.08 0.03 1 68 45 8 LYS HA H 4.32 0.03 1 69 45 8 LYS HB2 H 1.54 0.03 1 70 45 8 LYS HB3 H 1.54 0.03 1 71 45 8 LYS HD2 H 1.50 0.03 1 72 45 8 LYS HD3 H 1.50 0.03 1 73 45 8 LYS HE2 H 2.93 0.03 1 74 45 8 LYS HE3 H 2.93 0.03 1 75 45 8 LYS HG2 H 1.36 0.03 1 76 45 8 LYS HG3 H 1.36 0.03 1 77 45 8 LYS N N 122.36 0.15 1 78 46 9 SER CA C 57.19 0.12 1 79 46 9 SER CB C 64.61 0.12 1 80 46 9 SER H H 8.64 0.03 1 81 46 9 SER HA H 4.49 0.03 1 82 46 9 SER HB2 H 4.02 0.03 2 83 46 9 SER HB3 H 4.29 0.03 2 84 46 9 SER N N 117.51 0.15 1 85 47 10 TYR CA C 63.52 0.12 1 86 47 10 TYR CB C 38.56 0.12 1 87 47 10 TYR CD1 C 130.85 0.12 1 88 47 10 TYR CD2 C 130.85 0.12 1 89 47 10 TYR CE1 C 118.93 0.12 1 90 47 10 TYR CE2 C 118.93 0.12 1 91 47 10 TYR H H 8.84 0.03 1 92 47 10 TYR HA H 3.94 0.03 1 93 47 10 TYR HB2 H 3.01 0.03 2 94 47 10 TYR HB3 H 2.54 0.03 2 95 47 10 TYR HD1 H 7.01 0.03 1 96 47 10 TYR HD2 H 7.00 0.03 1 97 47 10 TYR HE1 H 6.75 0.03 1 98 47 10 TYR HE2 H 6.75 0.03 1 99 47 10 TYR N N 120.61 0.15 1 100 48 11 ARG CA C 60.66 0.12 1 101 48 11 ARG CB C 29.88 0.12 1 102 48 11 ARG CD C 43.04 0.12 1 103 48 11 ARG CG C 27.37 0.12 1 104 48 11 ARG H H 8.59 0.03 1 105 48 11 ARG HA H 3.89 0.03 1 106 48 11 ARG HB2 H 2.04 0.03 1 107 48 11 ARG HB3 H 2.04 0.03 1 108 48 11 ARG HD2 H 3.10 0.03 1 109 48 11 ARG HD3 H 3.10 0.03 1 110 48 11 ARG HE H 7.46 0.03 1 111 48 11 ARG HG2 H 1.43 0.03 1 112 48 11 ARG HG3 H 1.43 0.03 1 113 48 11 ARG N N 118.04 0.15 1 114 48 11 ARG NE N 84.13 0.15 1 115 49 12 GLU CA C 59.70 0.12 1 116 49 12 GLU CB C 29.47 0.12 1 117 49 12 GLU CG C 37.35 0.12 1 118 49 12 GLU H H 7.72 0.03 1 119 49 12 GLU HA H 3.90 0.03 1 120 49 12 GLU HB2 H 2.01 0.03 1 121 49 12 GLU HB3 H 2.01 0.03 1 122 49 12 GLU HG2 H 2.32 0.03 1 123 49 12 GLU HG3 H 2.32 0.03 1 124 49 12 GLU N N 116.18 0.15 1 125 50 13 LEU CA C 57.76 0.12 1 126 50 13 LEU CB C 41.33 0.12 1 127 50 13 LEU CD1 C 21.86 0.12 2 128 50 13 LEU CD2 C 25.56 0.12 2 129 50 13 LEU CG C 25.55 0.12 1 130 50 13 LEU H H 8.21 0.03 1 131 50 13 LEU HA H 4.02 0.03 1 132 50 13 LEU HB2 H 1.28 0.03 2 133 50 13 LEU HB3 H 1.98 0.03 2 134 50 13 LEU HD1 H 0.30 0.03 2 135 50 13 LEU HD2 H 0.03 0.03 2 136 50 13 LEU HG H 1.55 0.03 1 137 50 13 LEU N N 120.50 0.15 1 138 51 14 ILE CA C 65.81 0.12 1 139 51 14 ILE CB C 37.57 0.12 1 140 51 14 ILE CD1 C 14.60 0.12 1 141 51 14 ILE CG1 C 30.55 0.12 1 142 51 14 ILE CG2 C 18.43 0.12 1 143 51 14 ILE H H 8.38 0.03 1 144 51 14 ILE HA H 3.64 0.03 1 145 51 14 ILE HB H 1.90 0.03 1 146 51 14 ILE HD1 H 0.49 0.03 1 147 51 14 ILE HG12 H 1.76 0.03 2 148 51 14 ILE HG13 H 0.73 0.03 2 149 51 14 ILE HG2 H 0.23 0.03 1 150 51 14 ILE N N 119.88 0.15 1 151 52 15 ILE CA C 66.94 0.12 1 152 52 15 ILE CB C 38.25 0.12 1 153 52 15 ILE CD1 C 13.59 0.12 1 154 52 15 ILE CG1 C 30.45 0.12 1 155 52 15 ILE CG2 C 16.62 0.12 1 156 52 15 ILE H H 8.29 0.03 1 157 52 15 ILE HA H 3.61 0.03 1 158 52 15 ILE HB H 1.92 0.03 1 159 52 15 ILE HD1 H 0.80 0.03 1 160 52 15 ILE HG12 H 2.18 0.03 2 161 52 15 ILE HG13 H 1.08 0.03 2 162 52 15 ILE HG2 H 0.95 0.03 1 163 52 15 ILE N N 119.89 0.15 1 164 53 16 GLU CA C 59.91 0.12 1 165 53 16 GLU CB C 29.39 0.12 1 166 53 16 GLU CG C 36.31 0.12 1 167 53 16 GLU H H 8.56 0.03 1 168 53 16 GLU HA H 3.91 0.03 1 169 53 16 GLU HB2 H 2.31 0.03 1 170 53 16 GLU HB3 H 2.31 0.03 1 171 53 16 GLU HG2 H 2.54 0.03 1 172 53 16 GLU HG3 H 2.54 0.03 1 173 53 16 GLU N N 122.48 0.15 1 174 54 17 GLY CA C 46.60 0.12 1 175 54 17 GLY H H 8.35 0.03 1 176 54 17 GLY HA2 H 2.04 0.03 2 177 54 17 GLY HA3 H 2.94 0.03 2 178 54 17 GLY N N 108.56 0.15 1 179 55 18 LEU CA C 57.94 0.12 1 180 55 18 LEU CB C 42.21 0.12 1 181 55 18 LEU CD1 C 24.93 0.12 2 182 55 18 LEU CD2 C 26.84 0.12 2 183 55 18 LEU CG C 26.56 0.12 1 184 55 18 LEU H H 8.82 0.03 1 185 55 18 LEU HA H 3.81 0.03 1 186 55 18 LEU HB2 H 2.00 0.03 2 187 55 18 LEU HB3 H 1.36 0.03 2 188 55 18 LEU HD1 H 0.89 0.03 2 189 55 18 LEU HD2 H 0.51 0.03 2 190 55 18 LEU HG H 1.67 0.03 1 191 55 18 LEU N N 121.05 0.15 1 192 56 19 THR CA C 65.98 0.12 1 193 56 19 THR CB C 68.76 0.12 1 194 56 19 THR CG2 C 20.81 0.12 1 195 56 19 THR H H 8.27 0.03 1 196 56 19 THR HA H 3.82 0.03 1 197 56 19 THR HB H 4.27 0.03 1 198 56 19 THR HG2 H 1.22 0.03 1 199 56 19 THR N N 115.98 0.15 1 200 57 20 ALA CA C 54.60 0.12 1 201 57 20 ALA CB C 19.48 0.12 1 202 57 20 ALA H H 8.11 0.03 1 203 57 20 ALA HA H 4.10 0.03 1 204 57 20 ALA HB H 1.37 0.03 1 205 57 20 ALA N N 123.53 0.15 1 206 58 21 LEU CA C 56.83 0.12 1 207 58 21 LEU CB C 41.45 0.12 1 208 58 21 LEU CD1 C 22.15 0.12 2 209 58 21 LEU CD2 C 24.69 0.12 2 210 58 21 LEU CG C 27.51 0.12 1 211 58 21 LEU H H 8.07 0.03 1 212 58 21 LEU HA H 4.05 0.03 1 213 58 21 LEU HB2 H 1.73 0.03 2 214 58 21 LEU HB3 H 1.42 0.03 2 215 58 21 LEU HD1 H 0.76 0.03 2 216 58 21 LEU HD2 H 0.92 0.03 2 217 58 21 LEU HG H 1.75 0.03 1 218 58 21 LEU N N 116.57 0.15 1 219 59 22 LYS CA C 57.05 0.12 1 220 59 22 LYS CB C 31.33 0.12 1 221 59 22 LYS CE C 42.25 0.12 1 222 59 22 LYS CG C 29.67 0.12 1 223 59 22 LYS H H 7.28 0.03 1 224 59 22 LYS HA H 3.82 0.03 1 225 59 22 LYS HB2 H 1.96 0.03 2 226 59 22 LYS HB3 H 1.78 0.03 2 227 59 22 LYS HD2 H 1.69 0.03 1 228 59 22 LYS HD3 H 1.69 0.03 1 229 59 22 LYS HE2 H 3.04 0.03 1 230 59 22 LYS HE3 H 3.04 0.03 1 231 59 22 LYS HG2 H 1.40 0.03 1 232 59 22 LYS HG3 H 1.40 0.03 1 233 59 22 LYS N N 113.78 0.15 1 234 60 23 GLU CA C 56.25 0.12 1 235 60 23 GLU CB C 29.92 0.12 1 236 60 23 GLU CG C 38.30 0.12 1 237 60 23 GLU H H 8.45 0.03 1 238 60 23 GLU HA H 4.43 0.03 1 239 60 23 GLU HB2 H 1.71 0.03 2 240 60 23 GLU HB3 H 1.93 0.03 2 241 60 23 GLU HG2 H 2.04 0.03 2 242 60 23 GLU HG3 H 2.13 0.03 2 243 60 23 GLU N N 119.17 0.15 1 244 61 24 ARG CA C 59.52 0.12 1 245 61 24 ARG CB C 30.04 0.12 1 246 61 24 ARG CD C 42.96 0.12 1 247 61 24 ARG CG C 27.24 0.12 1 248 61 24 ARG H H 9.06 0.03 1 249 61 24 ARG HA H 4.01 0.03 1 250 61 24 ARG HB2 H 1.90 0.03 1 251 61 24 ARG HB3 H 1.90 0.03 1 252 61 24 ARG HD2 H 3.23 0.03 1 253 61 24 ARG HD3 H 3.23 0.03 1 254 61 24 ARG HG2 H 1.69 0.03 1 255 61 24 ARG HG3 H 1.69 0.03 1 256 61 24 ARG N N 127.67 0.15 1 257 62 25 LYS CA C 55.81 0.12 1 258 62 25 LYS CB C 31.55 0.12 1 259 62 25 LYS CD C 29.11 0.12 1 260 62 25 LYS CE C 41.84 0.12 1 261 62 25 LYS CG C 24.98 0.12 1 262 62 25 LYS H H 8.66 0.03 1 263 62 25 LYS HA H 4.37 0.03 1 264 62 25 LYS HB2 H 1.74 0.03 1 265 62 25 LYS HB3 H 1.74 0.03 1 266 62 25 LYS HE2 H 2.93 0.03 1 267 62 25 LYS HE3 H 2.93 0.03 1 268 62 25 LYS HG2 H 1.41 0.03 1 269 62 25 LYS HG3 H 1.41 0.03 1 270 62 25 LYS N N 115.49 0.15 1 271 63 26 GLY CA C 44.19 0.12 1 272 63 26 GLY H H 7.30 0.03 1 273 63 26 GLY HA2 H 3.94 0.03 2 274 63 26 GLY HA3 H 4.09 0.03 2 275 63 26 GLY N N 105.96 0.15 1 276 64 27 SER CA C 57.39 0.12 1 277 64 27 SER CB C 66.06 0.12 1 278 64 27 SER H H 8.60 0.03 1 279 64 27 SER HA H 5.00 0.03 1 280 64 27 SER HB2 H 3.33 0.03 2 281 64 27 SER HB3 H 3.83 0.03 2 282 64 27 SER N N 114.22 0.15 1 283 65 28 SER CA C 57.30 0.12 1 284 65 28 SER CB C 64.54 0.12 1 285 65 28 SER H H 9.43 0.03 1 286 65 28 SER HA H 4.30 0.03 1 287 65 28 SER HB2 H 4.05 0.03 1 288 65 28 SER HB3 H 4.05 0.03 1 289 65 28 SER N N 121.05 0.15 1 290 66 29 ARG CA C 62.07 0.12 1 291 66 29 ARG CB C 29.72 0.12 1 292 66 29 ARG CD C 43.48 0.12 1 293 66 29 ARG CG C 27.78 0.12 1 294 66 29 ARG H H 9.37 0.03 1 295 66 29 ARG HA H 4.26 0.03 1 296 66 29 ARG HB2 H 1.55 0.03 2 297 66 29 ARG HB3 H 1.63 0.03 2 298 66 29 ARG HD2 H 3.38 0.03 2 299 66 29 ARG HD3 H 3.35 0.03 2 300 66 29 ARG HE H 7.65 0.03 1 301 66 29 ARG HG2 H 2.16 0.03 2 302 66 29 ARG HG3 H 1.99 0.03 2 303 66 29 ARG N N 118.23 0.15 1 304 66 29 ARG NE N 84.10 0.15 1 305 67 30 PRO CA C 66.15 0.12 1 306 67 30 PRO CB C 31.06 0.12 1 307 67 30 PRO CD C 50.04 0.12 1 308 67 30 PRO CG C 28.26 0.12 1 309 67 30 PRO HA H 4.12 0.03 1 310 67 30 PRO HB2 H 1.80 0.03 2 311 67 30 PRO HB3 H 2.34 0.03 2 312 67 30 PRO HD2 H 3.84 0.03 1 313 67 30 PRO HD3 H 3.84 0.03 1 314 67 30 PRO HG2 H 2.18 0.03 2 315 67 30 PRO HG3 H 1.96 0.03 2 316 68 31 ALA CA C 55.28 0.12 1 317 68 31 ALA CB C 18.45 0.12 1 318 68 31 ALA H H 7.90 0.03 1 319 68 31 ALA HA H 4.11 0.03 1 320 68 31 ALA HB H 1.56 0.03 1 321 68 31 ALA N N 121.35 0.15 1 322 69 32 LEU CA C 57.54 0.12 1 323 69 32 LEU CB C 42.84 0.12 1 324 69 32 LEU CD1 C 24.85 0.12 1 325 69 32 LEU CD2 C 24.85 0.12 1 326 69 32 LEU CG C 26.70 0.12 1 327 69 32 LEU H H 8.17 0.03 1 328 69 32 LEU HA H 4.17 0.03 1 329 69 32 LEU HB2 H 1.66 0.03 2 330 69 32 LEU HB3 H 2.36 0.03 2 331 69 32 LEU HD1 H 0.76 0.03 1 332 69 32 LEU HD2 H 0.76 0.03 1 333 69 32 LEU HG H 1.78 0.03 1 334 69 32 LEU N N 120.13 0.15 1 335 70 33 LYS CA C 61.05 0.12 1 336 70 33 LYS CB C 32.61 0.12 1 337 70 33 LYS CD C 29.78 0.12 1 338 70 33 LYS CE C 42.22 0.12 1 339 70 33 LYS CG C 25.34 0.12 1 340 70 33 LYS H H 8.60 0.03 1 341 70 33 LYS HA H 3.67 0.03 1 342 70 33 LYS HB2 H 1.65 0.03 1 343 70 33 LYS HB3 H 1.65 0.03 1 344 70 33 LYS HD2 H 1.42 0.03 1 345 70 33 LYS HD3 H 1.42 0.03 1 346 70 33 LYS HE2 H 2.48 0.03 2 347 70 33 LYS HE3 H 2.43 0.03 2 348 70 33 LYS HG2 H 0.19 0.03 2 349 70 33 LYS HG3 H 0.91 0.03 2 350 70 33 LYS N N 119.18 0.15 1 351 71 34 LYS CA C 59.65 0.12 1 352 71 34 LYS CB C 32.48 0.12 1 353 71 34 LYS CD C 29.67 0.12 1 354 71 34 LYS CE C 41.99 0.12 1 355 71 34 LYS CG C 24.61 0.12 1 356 71 34 LYS H H 8.08 0.03 1 357 71 34 LYS HA H 3.87 0.03 1 358 71 34 LYS HB2 H 1.99 0.03 2 359 71 34 LYS HB3 H 1.83 0.03 2 360 71 34 LYS HD2 H 1.66 0.03 1 361 71 34 LYS HD3 H 1.66 0.03 1 362 71 34 LYS HE2 H 2.96 0.03 1 363 71 34 LYS HE3 H 2.96 0.03 1 364 71 34 LYS HG2 H 1.41 0.03 2 365 71 34 LYS HG3 H 1.26 0.03 2 366 71 34 LYS N N 119.01 0.15 1 367 72 35 PHE CA C 61.84 0.12 1 368 72 35 PHE CB C 38.74 0.12 1 369 72 35 PHE CD1 C 131.69 0.12 1 370 72 35 PHE CD2 C 131.69 0.12 1 371 72 35 PHE CE1 C 131.65 0.12 1 372 72 35 PHE CE2 C 131.65 0.12 1 373 72 35 PHE CZ C 131.03 0.12 1 374 72 35 PHE H H 7.89 0.03 1 375 72 35 PHE HA H 4.20 0.03 1 376 72 35 PHE HB2 H 3.46 0.03 2 377 72 35 PHE HB3 H 3.24 0.03 2 378 72 35 PHE HD1 H 7.21 0.03 1 379 72 35 PHE HD2 H 7.21 0.03 1 380 72 35 PHE HE1 H 7.35 0.03 1 381 72 35 PHE HE2 H 7.35 0.03 1 382 72 35 PHE HZ H 7.39 0.03 1 383 72 35 PHE N N 117.80 0.15 1 384 73 36 ILE CA C 66.45 0.12 1 385 73 36 ILE CB C 38.28 0.12 1 386 73 36 ILE CD1 C 14.04 0.12 1 387 73 36 ILE CG1 C 29.84 0.12 1 388 73 36 ILE CG2 C 18.45 0.12 1 389 73 36 ILE H H 8.23 0.03 1 390 73 36 ILE HA H 3.62 0.03 1 391 73 36 ILE HB H 2.10 0.03 1 392 73 36 ILE HD1 H 1.18 0.03 1 393 73 36 ILE HG12 H 2.52 0.03 2 394 73 36 ILE HG13 H 1.13 0.03 2 395 73 36 ILE HG2 H 0.99 0.03 1 396 73 36 ILE N N 119.57 0.15 1 397 74 37 LYS CA C 60.54 0.12 1 398 74 37 LYS CB C 32.12 0.12 1 399 74 37 LYS CD C 29.31 0.12 1 400 74 37 LYS CE C 41.80 0.12 1 401 74 37 LYS CG C 26.26 0.12 1 402 74 37 LYS H H 8.66 0.03 1 403 74 37 LYS HA H 3.46 0.03 1 404 74 37 LYS HB2 H 1.66 0.03 1 405 74 37 LYS HB3 H 1.66 0.03 1 406 74 37 LYS HD2 H 1.37 0.03 1 407 74 37 LYS HD3 H 1.37 0.03 1 408 74 37 LYS HE2 H 2.63 0.03 2 409 74 37 LYS HE3 H 2.45 0.03 2 410 74 37 LYS HG2 H 1.24 0.03 2 411 74 37 LYS HG3 H 0.86 0.03 2 412 74 37 LYS N N 117.78 0.15 1 413 75 38 GLU CA C 58.22 0.12 1 414 75 38 GLU CB C 29.77 0.12 1 415 75 38 GLU CG C 36.70 0.12 1 416 75 38 GLU H H 8.11 0.03 1 417 75 38 GLU HA H 3.87 0.03 1 418 75 38 GLU HB2 H 1.70 0.03 2 419 75 38 GLU HB3 H 1.88 0.03 2 420 75 38 GLU HG2 H 2.36 0.03 2 421 75 38 GLU HG3 H 2.05 0.03 2 422 75 38 GLU N N 113.69 0.15 1 423 76 39 ASN CA C 55.26 0.12 1 424 76 39 ASN CB C 40.40 0.12 1 425 76 39 ASN H H 7.35 0.03 1 426 76 39 ASN HA H 4.22 0.03 1 427 76 39 ASN HB2 H 1.80 0.03 2 428 76 39 ASN HB3 H 1.91 0.03 2 429 76 39 ASN HD21 H 6.84 0.03 1 430 76 39 ASN HD22 H 6.51 0.03 1 431 76 39 ASN N N 114.12 0.15 1 432 76 39 ASN ND2 N 117.63 0.15 1 433 77 40 TYR CA C 55.89 0.12 1 434 77 40 TYR CB C 37.76 0.12 1 435 77 40 TYR CD1 C 133.23 0.12 1 436 77 40 TYR CD2 C 133.23 0.12 1 437 77 40 TYR CE1 C 118.43 0.12 1 438 77 40 TYR CE2 C 118.43 0.12 1 439 77 40 TYR H H 8.61 0.03 1 440 77 40 TYR HA H 4.82 0.03 1 441 77 40 TYR HB2 H 2.90 0.03 1 442 77 40 TYR HB3 H 2.90 0.03 1 443 77 40 TYR HD1 H 6.96 0.03 1 444 77 40 TYR HD2 H 6.96 0.03 1 445 77 40 TYR HE1 H 6.74 0.03 1 446 77 40 TYR HE2 H 6.75 0.03 1 447 77 40 TYR N N 117.98 0.15 1 448 78 41 PRO CA C 65.02 0.12 1 449 78 41 PRO CB C 31.68 0.12 1 450 78 41 PRO CD C 49.88 0.12 1 451 78 41 PRO CG C 27.30 0.12 1 452 78 41 PRO HA H 4.29 0.03 1 453 78 41 PRO HB2 H 2.24 0.03 2 454 78 41 PRO HB3 H 2.30 0.03 2 455 78 41 PRO HD2 H 3.52 0.03 2 456 78 41 PRO HD3 H 3.04 0.03 2 457 78 41 PRO HG2 H 1.89 0.03 1 458 78 41 PRO HG3 H 1.89 0.03 1 459 79 42 ILE CA C 63.86 0.12 1 460 79 42 ILE CB C 37.05 0.12 1 461 79 42 ILE CD1 C 12.39 0.12 1 462 79 42 ILE CG1 C 28.74 0.12 1 463 79 42 ILE CG2 C 17.40 0.12 1 464 79 42 ILE H H 8.44 0.03 1 465 79 42 ILE HA H 3.83 0.03 1 466 79 42 ILE HB H 1.95 0.03 1 467 79 42 ILE HD1 H 0.87 0.03 1 468 79 42 ILE HG12 H 1.55 0.03 2 469 79 42 ILE HG13 H 1.22 0.03 2 470 79 42 ILE HG2 H 0.92 0.03 1 471 79 42 ILE N N 118.23 0.15 1 472 80 43 VAL CA C 65.53 0.12 1 473 80 43 VAL CB C 31.82 0.12 1 474 80 43 VAL CG1 C 20.82 0.12 2 475 80 43 VAL CG2 C 21.89 0.12 2 476 80 43 VAL H H 7.26 0.03 1 477 80 43 VAL HA H 3.85 0.03 1 478 80 43 VAL HB H 2.10 0.03 1 479 80 43 VAL HG1 H 0.93 0.03 2 480 80 43 VAL HG2 H 0.80 0.03 2 481 80 43 VAL N N 121.71 0.15 1 482 81 44 GLY CA C 46.19 0.12 1 483 81 44 GLY H H 8.24 0.03 1 484 81 44 GLY HA2 H 2.96 0.03 2 485 81 44 GLY HA3 H 3.09 0.03 2 486 81 44 GLY N N 101.09 0.15 1 487 82 45 SER CA C 58.04 0.12 1 488 82 45 SER CB C 63.87 0.12 1 489 82 45 SER H H 7.45 0.03 1 490 82 45 SER HA H 4.43 0.03 1 491 82 45 SER HB2 H 3.94 0.03 2 492 82 45 SER HB3 H 3.97 0.03 2 493 82 45 SER N N 111.22 0.15 1 494 83 46 ALA CA C 52.71 0.12 1 495 83 46 ALA CB C 19.08 0.12 1 496 83 46 ALA H H 7.61 0.03 1 497 83 46 ALA HA H 4.35 0.03 1 498 83 46 ALA HB H 1.76 0.03 1 499 83 46 ALA N N 126.06 0.15 1 500 84 47 SER CA C 61.09 0.12 1 501 84 47 SER CB C 62.55 0.12 1 502 84 47 SER H H 9.24 0.03 1 503 84 47 SER HA H 4.24 0.03 1 504 84 47 SER HB2 H 3.95 0.03 1 505 84 47 SER HB3 H 3.95 0.03 1 506 84 47 SER N N 120.09 0.15 1 507 85 48 ASN CA C 52.20 0.12 1 508 85 48 ASN CB C 37.45 0.12 1 509 85 48 ASN H H 8.26 0.03 1 510 85 48 ASN HA H 4.89 0.03 1 511 85 48 ASN HB2 H 2.54 0.03 2 512 85 48 ASN HB3 H 2.40 0.03 2 513 85 48 ASN HD21 H 7.18 0.03 1 514 85 48 ASN HD22 H 6.91 0.03 1 515 85 48 ASN N N 116.17 0.15 1 516 85 48 ASN ND2 N 111.92 0.15 1 517 86 49 PHE CA C 61.60 0.12 1 518 86 49 PHE CB C 39.85 0.12 1 519 86 49 PHE CD1 C 128.86 0.12 1 520 86 49 PHE CD2 C 128.86 0.12 1 521 86 49 PHE CE1 C 134.10 0.12 1 522 86 49 PHE CE2 C 134.10 0.12 1 523 86 49 PHE CZ C 129.37 0.12 1 524 86 49 PHE H H 7.59 0.03 1 525 86 49 PHE HA H 4.54 0.03 1 526 86 49 PHE HB2 H 2.92 0.03 2 527 86 49 PHE HB3 H 3.73 0.03 2 528 86 49 PHE HD1 H 6.95 0.03 1 529 86 49 PHE HD2 H 6.95 0.03 1 530 86 49 PHE HE1 H 7.61 0.03 1 531 86 49 PHE HE2 H 7.61 0.03 1 532 86 49 PHE HZ H 6.97 0.03 1 533 86 49 PHE N N 118.57 0.15 1 534 87 50 ASP CA C 58.60 0.12 1 535 87 50 ASP CB C 40.64 0.12 1 536 87 50 ASP H H 8.64 0.03 1 537 87 50 ASP HA H 3.92 0.03 1 538 87 50 ASP HB2 H 2.57 0.03 1 539 87 50 ASP HB3 H 2.57 0.03 1 540 87 50 ASP N N 116.02 0.15 1 541 88 51 LEU CA C 57.79 0.12 1 542 88 51 LEU CB C 41.87 0.12 1 543 88 51 LEU CD1 C 25.04 0.12 1 544 88 51 LEU CD2 C 25.04 0.12 1 545 88 51 LEU CG C 26.82 0.12 1 546 88 51 LEU H H 7.53 0.03 1 547 88 51 LEU HA H 4.05 0.03 1 548 88 51 LEU HB2 H 1.53 0.03 1 549 88 51 LEU HB3 H 1.53 0.03 1 550 88 51 LEU HD1 H 0.89 0.03 2 551 88 51 LEU HD2 H 0.78 0.03 2 552 88 51 LEU HG H 1.41 0.03 1 553 88 51 LEU N N 120.47 0.15 1 554 89 52 TYR CA C 58.82 0.12 1 555 89 52 TYR CB C 34.83 0.12 1 556 89 52 TYR CD1 C 131.46 0.12 1 557 89 52 TYR CD2 C 131.46 0.12 1 558 89 52 TYR CE1 C 118.07 0.12 1 559 89 52 TYR CE2 C 118.07 0.12 1 560 89 52 TYR H H 8.04 0.03 1 561 89 52 TYR HA H 4.05 0.03 1 562 89 52 TYR HB2 H 1.75 0.03 2 563 89 52 TYR HB3 H 2.40 0.03 2 564 89 52 TYR HD1 H 6.96 0.03 1 565 89 52 TYR HD2 H 6.96 0.03 1 566 89 52 TYR HE1 H 6.84 0.03 1 567 89 52 TYR HE2 H 6.84 0.03 1 568 89 52 TYR N N 118.36 0.15 1 569 90 53 PHE CA C 62.02 0.12 1 570 90 53 PHE CB C 39.24 0.12 1 571 90 53 PHE CD1 C 131.94 0.12 1 572 90 53 PHE CD2 C 131.94 0.12 1 573 90 53 PHE CE1 C 129.36 0.12 1 574 90 53 PHE CE2 C 129.36 0.12 1 575 90 53 PHE CZ C 130.59 0.12 1 576 90 53 PHE H H 8.98 0.03 1 577 90 53 PHE HA H 3.84 0.03 1 578 90 53 PHE HB2 H 2.34 0.03 2 579 90 53 PHE HB3 H 2.88 0.03 2 580 90 53 PHE HD1 H 7.08 0.03 1 581 90 53 PHE HD2 H 7.08 0.03 1 582 90 53 PHE HE1 H 7.25 0.03 1 583 90 53 PHE HE2 H 7.25 0.03 1 584 90 53 PHE HZ H 7.09 0.03 1 585 90 53 PHE N N 122.65 0.15 1 586 91 54 ASN CA C 56.35 0.12 1 587 91 54 ASN CB C 37.80 0.12 1 588 91 54 ASN H H 8.43 0.03 1 589 91 54 ASN HA H 4.20 0.03 1 590 91 54 ASN HB2 H 2.80 0.03 2 591 91 54 ASN HB3 H 2.95 0.03 2 592 91 54 ASN HD21 H 7.66 0.03 1 593 91 54 ASN HD22 H 7.19 0.03 1 594 91 54 ASN N N 117.73 0.15 1 595 91 54 ASN ND2 N 113.26 0.15 1 596 92 55 ASN CA C 55.44 0.12 1 597 92 55 ASN CB C 37.48 0.12 1 598 92 55 ASN H H 8.68 0.03 1 599 92 55 ASN HA H 4.43 0.03 1 600 92 55 ASN HB2 H 2.72 0.03 2 601 92 55 ASN HB3 H 2.84 0.03 2 602 92 55 ASN HD21 H 7.68 0.03 1 603 92 55 ASN HD22 H 6.86 0.03 1 604 92 55 ASN N N 119.08 0.15 1 605 92 55 ASN ND2 N 109.93 0.15 1 606 93 56 ALA CA C 54.69 0.12 1 607 93 56 ALA CB C 18.92 0.12 1 608 93 56 ALA H H 7.90 0.03 1 609 93 56 ALA HA H 4.21 0.03 1 610 93 56 ALA HB H 1.40 0.03 1 611 93 56 ALA N N 122.52 0.15 1 612 94 57 ILE CA C 64.08 0.12 1 613 94 57 ILE CB C 36.28 0.12 1 614 94 57 ILE CD1 C 11.61 0.12 1 615 94 57 ILE CG1 C 27.83 0.12 1 616 94 57 ILE CG2 C 16.90 0.12 1 617 94 57 ILE H H 7.79 0.03 1 618 94 57 ILE HA H 3.74 0.03 1 619 94 57 ILE HB H 1.89 0.03 1 620 94 57 ILE HD1 H 0.21 0.03 1 621 94 57 ILE HG12 H 0.60 0.03 2 622 94 57 ILE HG13 H 1.12 0.03 2 623 94 57 ILE HG2 H 0.68 0.03 1 624 94 57 ILE N N 119.92 0.15 1 625 95 58 LYS CA C 60.09 0.12 1 626 95 58 LYS CB C 32.69 0.12 1 627 95 58 LYS CD C 29.78 0.12 1 628 95 58 LYS CE C 41.96 0.12 1 629 95 58 LYS CG C 24.81 0.12 1 630 95 58 LYS H H 7.63 0.03 1 631 95 58 LYS HA H 3.97 0.03 1 632 95 58 LYS HB2 H 1.92 0.03 1 633 95 58 LYS HB3 H 1.92 0.03 1 634 95 58 LYS HD2 H 1.69 0.03 1 635 95 58 LYS HD3 H 1.69 0.03 1 636 95 58 LYS HE2 H 2.97 0.03 1 637 95 58 LYS HE3 H 2.97 0.03 1 638 95 58 LYS HG2 H 1.52 0.03 2 639 95 58 LYS HG3 H 1.39 0.03 2 640 95 58 LYS N N 118.79 0.15 1 641 96 59 LYS CA C 58.23 0.12 1 642 96 59 LYS CB C 31.88 0.12 1 643 96 59 LYS CD C 28.34 0.12 1 644 96 59 LYS CE C 41.80 0.12 1 645 96 59 LYS CG C 24.74 0.12 1 646 96 59 LYS H H 8.54 0.03 1 647 96 59 LYS HA H 4.09 0.03 1 648 96 59 LYS HB2 H 1.86 0.03 1 649 96 59 LYS HB3 H 1.86 0.03 1 650 96 59 LYS HD2 H 1.66 0.03 1 651 96 59 LYS HD3 H 1.66 0.03 1 652 96 59 LYS HE2 H 2.93 0.03 1 653 96 59 LYS HE3 H 2.93 0.03 1 654 96 59 LYS HG2 H 1.48 0.03 1 655 96 59 LYS HG3 H 1.48 0.03 1 656 96 59 LYS N N 117.82 0.15 1 657 97 60 GLY CA C 46.94 0.12 1 658 97 60 GLY H H 8.27 0.03 1 659 97 60 GLY HA2 H 3.64 0.03 2 660 97 60 GLY HA3 H 4.01 0.03 2 661 97 60 GLY N N 106.85 0.15 1 662 98 61 VAL CA C 65.39 0.12 1 663 98 61 VAL CB C 31.73 0.12 1 664 98 61 VAL CG1 C 20.97 0.12 2 665 98 61 VAL CG2 C 22.96 0.12 2 666 98 61 VAL H H 8.76 0.03 1 667 98 61 VAL HA H 4.32 0.03 1 668 98 61 VAL HB H 2.28 0.03 1 669 98 61 VAL HG1 H 1.02 0.03 2 670 98 61 VAL HG2 H 1.05 0.03 2 671 98 61 VAL N N 125.98 0.15 1 672 99 62 GLU CA C 59.32 0.12 1 673 99 62 GLU CB C 29.20 0.12 1 674 99 62 GLU CG C 36.26 0.12 1 675 99 62 GLU H H 7.92 0.03 1 676 99 62 GLU HA H 3.98 0.03 1 677 99 62 GLU HB2 H 2.08 0.03 2 678 99 62 GLU HB3 H 2.18 0.03 2 679 99 62 GLU HG2 H 2.25 0.03 2 680 99 62 GLU HG3 H 2.46 0.03 2 681 99 62 GLU N N 121.24 0.15 1 682 100 63 ALA CA C 52.53 0.12 1 683 100 63 ALA CB C 19.58 0.12 1 684 100 63 ALA H H 8.22 0.03 1 685 100 63 ALA HA H 4.25 0.03 1 686 100 63 ALA HB H 1.39 0.03 1 687 100 63 ALA N N 116.90 0.15 1 688 101 64 GLY CA C 44.90 0.12 1 689 101 64 GLY H H 7.54 0.03 1 690 101 64 GLY HA2 H 3.77 0.03 2 691 101 64 GLY HA3 H 4.16 0.03 2 692 101 64 GLY N N 104.61 0.15 1 693 102 65 ASP CA C 56.36 0.12 1 694 102 65 ASP CB C 41.34 0.12 1 695 102 65 ASP H H 8.16 0.03 1 696 102 65 ASP HA H 4.34 0.03 1 697 102 65 ASP HB2 H 1.66 0.03 2 698 102 65 ASP HB3 H 1.32 0.03 2 699 102 65 ASP N N 117.36 0.15 1 700 103 66 PHE CA C 51.86 0.12 1 701 103 66 PHE CB C 42.25 0.12 1 702 103 66 PHE CD1 C 130.72 0.12 1 703 103 66 PHE CD2 C 130.72 0.12 1 704 103 66 PHE CE1 C 130.46 0.12 1 705 103 66 PHE CE2 C 130.46 0.12 1 706 103 66 PHE CZ C 129.25 0.12 1 707 103 66 PHE H H 6.94 0.03 1 708 103 66 PHE HA H 5.72 0.03 1 709 103 66 PHE HB2 H 3.28 0.03 2 710 103 66 PHE HB3 H 2.49 0.03 2 711 103 66 PHE HD1 H 7.17 0.03 1 712 103 66 PHE HD2 H 7.17 0.03 1 713 103 66 PHE HE1 H 6.97 0.03 1 714 103 66 PHE HE2 H 6.97 0.03 1 715 103 66 PHE HZ H 7.20 0.03 1 716 103 66 PHE N N 114.87 0.15 1 717 104 67 GLU CA C 54.74 0.12 1 718 104 67 GLU CB C 33.58 0.12 1 719 104 67 GLU CG C 36.18 0.12 1 720 104 67 GLU H H 9.22 0.03 1 721 104 67 GLU HA H 4.60 0.03 1 722 104 67 GLU HB2 H 1.76 0.03 2 723 104 67 GLU HB3 H 1.96 0.03 2 724 104 67 GLU HG2 H 2.04 0.03 2 725 104 67 GLU HG3 H 2.13 0.03 2 726 104 67 GLU N N 118.77 0.15 1 727 105 68 GLN CA C 53.01 0.12 1 728 105 68 GLN CB C 30.35 0.12 1 729 105 68 GLN CG C 34.64 0.12 1 730 105 68 GLN H H 9.10 0.03 1 731 105 68 GLN HA H 5.13 0.03 1 732 105 68 GLN HB2 H 1.93 0.03 2 733 105 68 GLN HB3 H 1.81 0.03 2 734 105 68 GLN HE21 H 7.12 0.03 1 735 105 68 GLN HE22 H 6.69 0.03 1 736 105 68 GLN HG2 H 2.05 0.03 2 737 105 68 GLN HG3 H 2.26 0.03 2 738 105 68 GLN N N 120.85 0.15 1 739 105 68 GLN NE2 N 111.00 0.15 1 740 106 69 PRO CA C 64.28 0.12 1 741 106 69 PRO CB C 32.45 0.12 1 742 106 69 PRO CD C 50.23 0.12 1 743 106 69 PRO CG C 27.22 0.12 1 744 106 69 PRO HA H 4.38 0.03 1 745 106 69 PRO HB2 H 1.96 0.03 2 746 106 69 PRO HB3 H 2.39 0.03 2 747 106 69 PRO HD2 H 3.81 0.03 2 748 106 69 PRO HD3 H 3.46 0.03 2 749 106 69 PRO HG2 H 1.90 0.03 1 750 106 69 PRO HG3 H 1.90 0.03 1 751 107 70 LYS CA C 54.39 0.12 1 752 107 70 LYS CB C 31.92 0.12 1 753 107 70 LYS CD C 28.67 0.12 1 754 107 70 LYS CE C 42.05 0.12 1 755 107 70 LYS CG C 24.90 0.12 1 756 107 70 LYS H H 9.11 0.03 1 757 107 70 LYS HA H 4.59 0.03 1 758 107 70 LYS HB2 H 1.72 0.03 1 759 107 70 LYS HB3 H 1.72 0.03 1 760 107 70 LYS HD2 H 1.70 0.03 1 761 107 70 LYS HD3 H 1.70 0.03 1 762 107 70 LYS HE2 H 2.97 0.03 1 763 107 70 LYS HE3 H 2.97 0.03 1 764 107 70 LYS HG2 H 1.48 0.03 2 765 107 70 LYS HG3 H 1.33 0.03 2 766 107 70 LYS N N 117.96 0.15 1 767 108 71 GLY CA C 44.87 0.12 1 768 108 71 GLY H H 7.61 0.03 1 769 108 71 GLY HA2 H 3.93 0.03 2 770 108 71 GLY HA3 H 4.48 0.03 2 771 108 71 GLY N N 107.53 0.15 1 772 109 72 PRO CA C 64.61 0.12 1 773 109 72 PRO CB C 31.79 0.12 1 774 109 72 PRO CD C 49.69 0.12 1 775 109 72 PRO CG C 27.03 0.12 1 776 109 72 PRO HA H 4.33 0.03 1 777 109 72 PRO HB2 H 1.96 0.03 2 778 109 72 PRO HB3 H 2.32 0.03 2 779 109 72 PRO HD2 H 3.72 0.03 2 780 109 72 PRO HD3 H 3.59 0.03 2 781 109 72 PRO HG2 H 2.02 0.03 1 782 109 72 PRO HG3 H 2.02 0.03 1 783 110 73 ALA CA C 51.74 0.12 1 784 110 73 ALA CB C 18.62 0.12 1 785 110 73 ALA H H 8.48 0.03 1 786 110 73 ALA HA H 4.49 0.03 1 787 110 73 ALA HB H 1.38 0.03 1 788 110 73 ALA N N 119.39 0.15 1 789 111 74 GLY CA C 44.57 0.12 1 790 111 74 GLY H H 7.71 0.03 1 791 111 74 GLY HA2 H 3.62 0.03 2 792 111 74 GLY HA3 H 4.27 0.03 2 793 111 74 GLY N N 106.82 0.15 1 794 112 75 ALA CA C 52.07 0.12 1 795 112 75 ALA CB C 19.07 0.12 1 796 112 75 ALA H H 8.26 0.03 1 797 112 75 ALA HA H 4.13 0.03 1 798 112 75 ALA HB H 1.09 0.03 1 799 112 75 ALA N N 121.71 0.15 1 800 113 76 VAL CA C 60.77 0.12 1 801 113 76 VAL CB C 33.78 0.12 1 802 113 76 VAL CG1 C 21.51 0.12 1 803 113 76 VAL CG2 C 21.51 0.12 1 804 113 76 VAL H H 8.71 0.03 1 805 113 76 VAL HA H 4.50 0.03 1 806 113 76 VAL HB H 1.76 0.03 1 807 113 76 VAL HG1 H 0.76 0.03 1 808 113 76 VAL HG2 H 0.48 0.03 1 809 113 76 VAL N N 119.04 0.15 1 810 114 77 LYS CA C 53.76 0.12 1 811 114 77 LYS CB C 36.83 0.12 1 812 114 77 LYS CD C 29.47 0.12 1 813 114 77 LYS CE C 41.54 0.12 1 814 114 77 LYS CG C 24.58 0.12 1 815 114 77 LYS H H 8.76 0.03 1 816 114 77 LYS HA H 4.90 0.03 1 817 114 77 LYS HB2 H 1.54 0.03 2 818 114 77 LYS HB3 H 1.68 0.03 2 819 114 77 LYS HD2 H 1.52 0.03 1 820 114 77 LYS HD3 H 1.52 0.03 1 821 114 77 LYS HE2 H 2.91 0.03 1 822 114 77 LYS HE3 H 2.91 0.03 1 823 114 77 LYS HG2 H 1.26 0.03 1 824 114 77 LYS HG3 H 1.26 0.03 1 825 114 77 LYS N N 122.17 0.15 1 826 115 78 LEU CA C 55.47 0.12 1 827 115 78 LEU CB C 41.91 0.12 1 828 115 78 LEU CD1 C 24.94 0.12 1 829 115 78 LEU CD2 C 24.94 0.12 1 830 115 78 LEU CG C 26.83 0.12 1 831 115 78 LEU H H 9.07 0.03 1 832 115 78 LEU HA H 4.54 0.03 1 833 115 78 LEU HB2 H 1.66 0.03 2 834 115 78 LEU HB3 H 1.65 0.03 2 835 115 78 LEU HD1 H 1.05 0.03 1 836 115 78 LEU HD2 H 1.05 0.03 1 837 115 78 LEU HG H 1.80 0.03 1 838 115 78 LEU N N 123.49 0.15 1 839 116 79 ALA CA C 52.06 0.12 1 840 116 79 ALA CB C 19.43 0.12 1 841 116 79 ALA H H 7.98 0.03 1 842 116 79 ALA HA H 4.21 0.03 1 843 116 79 ALA HB H 1.16 0.03 1 844 116 79 ALA N N 126.70 0.15 1 845 117 80 LYS CA C 56.03 0.12 1 846 117 80 LYS CB C 32.89 0.12 1 847 117 80 LYS CG C 24.68 0.12 1 848 117 80 LYS H H 8.48 0.03 1 849 117 80 LYS HA H 4.23 0.03 1 850 117 80 LYS HB2 H 1.73 0.03 1 851 117 80 LYS HB3 H 1.73 0.03 1 852 117 80 LYS HG2 H 1.40 0.03 1 853 117 80 LYS HG3 H 1.40 0.03 1 854 117 80 LYS N N 121.62 0.15 1 855 118 81 LYS CA C 55.98 0.12 1 856 118 81 LYS CB C 32.96 0.12 1 857 118 81 LYS CD C 28.99 0.12 1 858 118 81 LYS CE C 42.01 0.12 1 859 118 81 LYS CG C 24.61 0.12 1 860 118 81 LYS H H 8.48 0.03 1 861 118 81 LYS HB2 H 1.72 0.03 1 862 118 81 LYS HB3 H 1.72 0.03 1 863 118 81 LYS HE2 H 2.97 0.03 1 864 118 81 LYS HE3 H 2.97 0.03 1 865 118 81 LYS HG2 H 1.39 0.03 1 866 118 81 LYS HG3 H 1.39 0.03 1 867 118 81 LYS N N 123.74 0.15 1 868 119 82 LYS CA C 55.90 0.12 1 869 119 82 LYS CB C 33.02 0.12 1 870 119 82 LYS CD C 28.98 0.12 1 871 119 82 LYS CE C 41.99 0.12 1 872 119 82 LYS CG C 24.60 0.12 1 873 119 82 LYS H H 8.51 0.03 1 874 119 82 LYS HA H 4.28 0.03 1 875 119 82 LYS HB2 H 1.77 0.03 1 876 119 82 LYS HB3 H 1.77 0.03 1 877 119 82 LYS HD2 H 1.68 0.03 1 878 119 82 LYS HD3 H 1.68 0.03 1 879 119 82 LYS HE2 H 2.97 0.03 1 880 119 82 LYS HE3 H 2.97 0.03 1 881 119 82 LYS HG2 H 1.42 0.03 1 882 119 82 LYS HG3 H 1.42 0.03 1 883 119 82 LYS N N 123.23 0.15 1 884 120 83 SER CA C 56.42 0.12 1 885 120 83 SER CB C 63.00 0.12 1 886 120 83 SER H H 8.52 0.03 1 887 120 83 SER HA H 4.71 0.03 1 888 120 83 SER HB2 H 3.83 0.03 1 889 120 83 SER HB3 H 3.83 0.03 1 890 120 83 SER N N 119.14 0.15 1 891 121 84 PRO CA C 63.12 0.12 1 892 121 84 PRO CB C 31.96 0.12 1 893 121 84 PRO CD C 50.64 0.12 1 894 121 84 PRO CG C 27.23 0.12 1 895 121 84 PRO HA H 4.41 0.03 1 896 121 84 PRO HB2 H 1.94 0.03 2 897 121 84 PRO HB3 H 2.28 0.03 2 898 121 84 PRO HD2 H 3.77 0.03 1 899 121 84 PRO HD3 H 3.77 0.03 1 900 121 84 PRO HG2 H 2.00 0.03 1 901 121 84 PRO HG3 H 2.00 0.03 1 902 122 85 GLU CA C 56.16 0.12 1 903 122 85 GLU CB C 30.22 0.12 1 904 122 85 GLU CG C 36.11 0.12 1 905 122 85 GLU H H 8.53 0.03 1 906 122 85 GLU HA H 4.23 0.03 1 907 122 85 GLU HB2 H 1.92 0.03 1 908 122 85 GLU HB3 H 1.92 0.03 1 909 122 85 GLU HG2 H 2.24 0.03 1 910 122 85 GLU HG3 H 2.24 0.03 1 911 122 85 GLU N N 121.25 0.15 1 912 123 86 VAL CA C 62.12 0.12 1 913 123 86 VAL CB C 32.60 0.12 1 914 123 86 VAL CG1 C 20.79 0.12 1 915 123 86 VAL CG2 C 20.79 0.12 1 916 123 86 VAL H H 8.31 0.03 1 917 123 86 VAL HA H 4.05 0.03 1 918 123 86 VAL HB H 2.00 0.03 1 919 123 86 VAL HG1 H 0.91 0.03 1 920 123 86 VAL HG2 H 0.91 0.03 1 921 123 86 VAL N N 122.63 0.15 1 922 124 87 LYS CA C 56.01 0.12 1 923 124 87 LYS CB C 32.96 0.12 1 924 124 87 LYS CD C 29.03 0.12 1 925 124 87 LYS CE C 41.97 0.12 1 926 124 87 LYS CG C 24.65 0.12 1 927 124 87 LYS H H 8.51 0.03 1 928 124 87 LYS HA H 4.30 0.03 1 929 124 87 LYS HB2 H 1.74 0.03 1 930 124 87 LYS HB3 H 1.74 0.03 1 931 124 87 LYS HD2 H 1.68 0.03 1 932 124 87 LYS HD3 H 1.68 0.03 1 933 124 87 LYS HE2 H 2.97 0.03 1 934 124 87 LYS HE3 H 2.97 0.03 1 935 124 87 LYS HG2 H 1.39 0.03 1 936 124 87 LYS HG3 H 1.39 0.03 1 937 124 87 LYS N N 126.11 0.15 1 938 125 88 LYS CA C 56.27 0.12 1 939 125 88 LYS CB C 32.96 0.12 1 940 125 88 LYS CD C 29.00 0.12 1 941 125 88 LYS CE C 42.02 0.12 1 942 125 88 LYS CG C 24.62 0.12 1 943 125 88 LYS H H 8.50 0.03 1 944 125 88 LYS HA H 4.29 0.03 1 945 125 88 LYS HB2 H 1.75 0.03 1 946 125 88 LYS HB3 H 1.75 0.03 1 947 125 88 LYS HD2 H 1.68 0.03 1 948 125 88 LYS HD3 H 1.68 0.03 1 949 125 88 LYS HE2 H 2.99 0.03 1 950 125 88 LYS HE3 H 2.99 0.03 1 951 125 88 LYS HG2 H 1.42 0.03 1 952 125 88 LYS HG3 H 1.42 0.03 1 953 125 88 LYS N N 123.62 0.15 1 954 126 89 GLU CA C 56.40 0.12 1 955 126 89 GLU CB C 30.19 0.12 1 956 126 89 GLU CG C 36.07 0.12 1 957 126 89 GLU H H 8.66 0.03 1 958 126 89 GLU HA H 4.26 0.03 1 959 126 89 GLU HB2 H 1.92 0.03 2 960 126 89 GLU HB3 H 2.02 0.03 2 961 126 89 GLU HG2 H 2.24 0.03 1 962 126 89 GLU HG3 H 2.24 0.03 1 963 126 89 GLU N N 122.63 0.15 1 964 127 90 LYS CA C 56.16 0.12 1 965 127 90 LYS CB C 33.04 0.12 1 966 127 90 LYS CD C 29.05 0.12 1 967 127 90 LYS CE C 42.00 0.12 1 968 127 90 LYS CG C 24.62 0.12 1 969 127 90 LYS H H 8.43 0.03 1 970 127 90 LYS HA H 4.25 0.03 1 971 127 90 LYS HB2 H 1.79 0.03 1 972 127 90 LYS HB3 H 1.79 0.03 1 973 127 90 LYS HD2 H 1.70 0.03 1 974 127 90 LYS HD3 H 1.70 0.03 1 975 127 90 LYS HE2 H 2.98 0.03 1 976 127 90 LYS HE3 H 2.98 0.03 1 977 127 90 LYS HG2 H 1.42 0.03 1 978 127 90 LYS HG3 H 1.42 0.03 1 979 127 90 LYS N N 121.77 0.15 1 980 128 91 GLU CA C 56.43 0.12 1 981 128 91 GLU CB C 30.25 0.12 1 982 128 91 GLU CG C 36.21 0.12 1 983 128 91 GLU H H 8.54 0.03 1 984 128 91 GLU HA H 4.27 0.03 1 985 128 91 GLU HB2 H 1.93 0.03 2 986 128 91 GLU HB3 H 2.04 0.03 2 987 128 91 GLU HG2 H 2.27 0.03 1 988 128 91 GLU HG3 H 2.27 0.03 1 989 128 91 GLU N N 122.57 0.15 1 990 129 92 VAL CA C 62.09 0.12 1 991 129 92 VAL CB C 32.82 0.12 1 992 129 92 VAL CG1 C 20.72 0.12 1 993 129 92 VAL CG2 C 20.72 0.12 1 994 129 92 VAL H H 8.31 0.03 1 995 129 92 VAL HA H 4.18 0.03 1 996 129 92 VAL HB H 2.10 0.03 1 997 129 92 VAL HG1 H 0.95 0.03 1 998 129 92 VAL HG2 H 0.95 0.03 1 999 129 92 VAL N N 121.28 0.15 1 1000 130 93 SER CA C 59.83 0.12 1 1001 130 93 SER CB C 64.71 0.12 1 1002 130 93 SER H H 8.06 0.03 1 1003 130 93 SER HA H 4.26 0.03 1 1004 130 93 SER HB2 H 3.82 0.03 1 1005 130 93 SER HB3 H 3.82 0.03 1 1006 130 93 SER N N 124.99 0.15 1 stop_ save_