data_27405 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The 15N, 13C and 1H Chemical Shift Assignment of Sis1 J domain from S. cerevisiae ; _BMRB_accession_number 27405 _BMRB_flat_file_name bmr27405.str _Entry_type original _Submission_date 2018-02-15 _Accession_date 2018-02-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chemical shift assignment of Sis1 J-domains' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pinheiro Glaucia MS . 2 Amorim Gisele C. . 3 Iqbal Anwar . . 4 Ramos Carlos HI . 5 Almeida Fabio CL . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 410 "13C chemical shifts" 323 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-04-24 original BMRB . stop_ _Original_release_date 2018-02-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 15N and 13C resonance assignments of the J-domain of co-chaperone Sis1 from Saccharomyces cerevisiae ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29713947 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pinheiro Glaucia MS . 2 Amorim Gisele C. . 3 Iqbal Anwar . . 4 Ramos Carlos HI . 5 Almeida Fabio CL . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 12 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 279 _Page_last 281 _Year 2018 _Details . loop_ _Keyword HSP40 J-domain NMR Sis1 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Sis1 J-domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Sis1J $Sis1_J-domain stop_ _System_molecular_weight 9366.455 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Sis1_J-domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sis1_J-domain _Molecular_mass 9366.455 _Mol_thiol_state 'not present' loop_ _Biological_function 'Activates ATPase activity of HSP70' 'Binding to HSP70' 'Delivers substrate to HSP70' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 84 _Mol_residue_sequence ; GMTSVKETKLYDLLGVSPSA NEQELKKGYRKAALKYHPDK PTGDTEKFKEISEAFEILND PQKREIYDQYGLEAARSGGP SFGP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 MET 3 0 THR 4 1 SER 5 2 VAL 6 3 LYS 7 4 GLU 8 5 THR 9 6 LYS 10 7 LEU 11 8 TYR 12 9 ASP 13 10 LEU 14 11 LEU 15 12 GLY 16 13 VAL 17 14 SER 18 15 PRO 19 16 SER 20 17 ALA 21 18 ASN 22 19 GLU 23 20 GLN 24 21 GLU 25 22 LEU 26 23 LYS 27 24 LYS 28 25 GLY 29 26 TYR 30 27 ARG 31 28 LYS 32 29 ALA 33 30 ALA 34 31 LEU 35 32 LYS 36 33 TYR 37 34 HIS 38 35 PRO 39 36 ASP 40 37 LYS 41 38 PRO 42 39 THR 43 40 GLY 44 41 ASP 45 42 THR 46 43 GLU 47 44 LYS 48 45 PHE 49 46 LYS 50 47 GLU 51 48 ILE 52 49 SER 53 50 GLU 54 51 ALA 55 52 PHE 56 53 GLU 57 54 ILE 58 55 LEU 59 56 ASN 60 57 ASP 61 58 PRO 62 59 GLN 63 60 LYS 64 61 ARG 65 62 GLU 66 63 ILE 67 64 TYR 68 65 ASP 69 66 GLN 70 67 TYR 71 68 GLY 72 69 LEU 73 70 GLU 74 71 ALA 75 72 ALA 76 73 ARG 77 74 SER 78 75 GLY 79 76 GLY 80 77 PRO 81 78 SER 82 79 PHE 83 80 GLY 84 81 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Sis1_J-domain "baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 $Sis1_J-domain 'recombinant technology' . Escherichia coli 'BL21 DE3' pET32a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '250 uM Sis1 J-domain in 25 mM Tris-HCl pH 7.5, 200 mM NaCl and 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Sis1_J-domain 250 uM . 'TRIS HCl' 25 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.3 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 600 _Details 'TCI cryo-probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC/HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC/HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label $sample_1 save_ save_cbcaconh_(H[N[co[{CA|ca[C]}]]])_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'cbcaconh (H[N[co[{CA|ca[C]}]]])' _Sample_label $sample_1 save_ save_hbhaconh_(H{ca|cca}[co[N]]HA)_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'hbhaconh (H{ca|cca}[co[N]]HA)' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_hncaco_(H[N[ca[CO]]])_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'hncaco (H[N[ca[CO]]])' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_hbcbcgcdcehe_(hbCBcgcdceHE)_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'hbcbcgcdcehe (hbCBcgcdceHE)' _Sample_label $sample_1 save_ save_hbcbcgcdhd_(hbCBcgcdHD)_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'hbcbcgcdhd (hbCBcgcdHD)' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_CCn-HCCHTOCSY_(H[C_[C]].Jmultibond)_14 _Saveframe_category NMR_applied_experiment _Experiment_name 'CCn-HCCHTOCSY (H[C_[C]].Jmultibond)' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 200 . mM pH 7.5 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_assigned_chem_shift_list _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC/HMQC' '2D 1H-13C HSQC/HMQC' 'cbcaconh (H[N[co[{CA|ca[C]}]]])' 'hbhaconh (H{ca|cca}[co[N]]HA)' '3D HNCA' 'hncaco (H[N[ca[CO]]])' '3D HNCO' '3D 1H-13C NOESY' '3D HNCACB' 'hbcbcgcdcehe (hbCBcgcdceHE)' 'hbcbcgcdhd (hbCBcgcdHD)' '3D 1H-15N NOESY' '3D HN(CO)CA' 'CCn-HCCHTOCSY (H[C_[C]].Jmultibond)' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Sis1J _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 4 SER C C 173.981 0.000 1 2 1 4 SER CA C 58.020 0.000 1 3 1 4 SER CB C 64.135 0.000 1 4 2 5 VAL H H 7.842 0.008 1 5 2 5 VAL HA H 4.435 0.018 1 6 2 5 VAL HB H 2.481 0.014 1 7 2 5 VAL HG1 H 0.706 0.012 2 8 2 5 VAL HG2 H 0.869 0.022 2 9 2 5 VAL C C 175.551 0.000 1 10 2 5 VAL CA C 60.815 0.145 1 11 2 5 VAL CB C 33.035 0.190 1 12 2 5 VAL CG1 C 19.434 0.000 2 13 2 5 VAL CG2 C 22.283 0.000 2 14 2 5 VAL N N 117.450 0.077 1 15 3 6 LYS H H 8.300 0.014 1 16 3 6 LYS HA H 3.946 0.006 1 17 3 6 LYS HB2 H 1.612 0.021 2 18 3 6 LYS HB3 H 1.434 0.005 2 19 3 6 LYS HG2 H 1.358 0.007 1 20 3 6 LYS HG3 H 1.358 0.007 1 21 3 6 LYS HE2 H 2.996 0.008 1 22 3 6 LYS HE3 H 2.996 0.008 1 23 3 6 LYS C C 176.984 0.000 1 24 3 6 LYS CA C 58.638 0.061 1 25 3 6 LYS CB C 33.059 0.097 1 26 3 6 LYS CG C 24.451 0.159 1 27 3 6 LYS CE C 42.117 0.050 1 28 3 6 LYS N N 125.850 0.100 1 29 4 7 GLU H H 9.227 0.011 1 30 4 7 GLU C C 175.863 0.000 1 31 4 7 GLU CA C 54.909 0.000 1 32 4 7 GLU CB C 32.636 0.000 1 33 4 7 GLU N N 117.774 0.065 1 34 5 8 THR HA H 4.787 0.012 1 35 5 8 THR HB H 4.797 0.008 1 36 5 8 THR HG2 H 1.111 0.007 1 37 5 8 THR C C 176.695 0.032 1 38 5 8 THR CA C 62.487 0.165 1 39 5 8 THR CB C 69.181 0.203 1 40 5 8 THR CG2 C 20.060 0.010 1 41 6 9 LYS H H 7.678 0.006 1 42 6 9 LYS HA H 4.168 0.012 1 43 6 9 LYS HB2 H 1.831 0.008 2 44 6 9 LYS HB3 H 2.131 0.008 2 45 6 9 LYS HG2 H 1.437 0.018 1 46 6 9 LYS HG3 H 1.425 0.026 1 47 6 9 LYS HE2 H 2.927 0.000 1 48 6 9 LYS HE3 H 2.927 0.000 1 49 6 9 LYS C C 177.407 0.012 1 50 6 9 LYS CA C 60.742 0.220 1 51 6 9 LYS CB C 33.135 0.058 1 52 6 9 LYS CG C 24.573 0.097 1 53 6 9 LYS CD C 29.219 0.018 1 54 6 9 LYS CE C 42.378 0.118 1 55 6 9 LYS N N 123.272 0.065 1 56 7 10 LEU H H 8.287 0.009 1 57 7 10 LEU HA H 3.819 0.015 1 58 7 10 LEU HB2 H 0.825 0.015 1 59 7 10 LEU HB3 H 0.823 0.016 1 60 7 10 LEU HG H 1.295 0.017 1 61 7 10 LEU HD1 H 0.812 0.108 1 62 7 10 LEU HD1 H 0.502 0.011 2 63 7 10 LEU HD2 H 0.815 0.109 1 64 7 10 LEU HD2 H -0.114 0.009 2 65 7 10 LEU HD2 H 0.815 0.109 1 66 7 10 LEU C C 177.698 0.017 1 67 7 10 LEU CA C 58.491 0.147 1 68 7 10 LEU CB C 40.485 0.109 1 69 7 10 LEU CG C 25.532 0.224 1 70 7 10 LEU CD1 C 20.986 0.033 1 71 7 10 LEU CD2 C 21.269 0.202 1 72 7 10 LEU N N 113.624 0.041 1 73 8 11 TYR H H 6.731 0.007 1 74 8 11 TYR HA H 3.770 0.011 1 75 8 11 TYR HB2 H 2.885 0.007 2 76 8 11 TYR HB3 H 3.140 0.009 2 77 8 11 TYR HD1 H 6.922 0.012 1 78 8 11 TYR HD2 H 6.922 0.012 1 79 8 11 TYR C C 178.652 0.010 1 80 8 11 TYR CA C 61.491 0.139 1 81 8 11 TYR CB C 36.930 0.186 1 82 8 11 TYR CD1 C 132.870 0.000 1 83 8 11 TYR CD2 C 132.870 0.000 1 84 8 11 TYR N N 114.814 0.052 1 85 9 12 ASP H H 8.557 0.007 1 86 9 12 ASP HA H 4.414 0.005 1 87 9 12 ASP HB2 H 2.698 0.019 2 88 9 12 ASP HB3 H 2.855 0.023 2 89 9 12 ASP C C 180.572 0.000 1 90 9 12 ASP CA C 57.482 0.190 1 91 9 12 ASP CB C 39.976 0.092 1 92 9 12 ASP N N 119.951 0.074 1 93 10 13 LEU H H 8.319 0.006 1 94 10 13 LEU HA H 4.019 0.011 1 95 10 13 LEU HB2 H 1.237 0.009 2 96 10 13 LEU HB3 H 1.953 0.008 2 97 10 13 LEU HG H 0.750 0.019 1 98 10 13 LEU HD1 H 0.775 0.012 1 99 10 13 LEU HD2 H 0.773 0.015 1 100 10 13 LEU C C 178.011 0.024 1 101 10 13 LEU CA C 57.755 0.107 1 102 10 13 LEU CB C 42.814 0.198 1 103 10 13 LEU CG C 26.441 0.139 1 104 10 13 LEU CD1 C 23.586 0.186 1 105 10 13 LEU CD2 C 23.621 0.187 1 106 10 13 LEU N N 121.079 0.057 1 107 11 14 LEU H H 6.929 0.006 1 108 11 14 LEU HA H 4.239 0.023 1 109 11 14 LEU HB2 H 1.823 0.016 2 110 11 14 LEU HB3 H 1.612 0.011 2 111 11 14 LEU HG H 0.944 0.025 1 112 11 14 LEU C C 178.036 0.000 1 113 11 14 LEU CA C 53.913 0.199 1 114 11 14 LEU CB C 42.837 0.062 1 115 11 14 LEU CG C 26.263 0.084 1 116 11 14 LEU CD1 C 23.399 0.000 1 117 11 14 LEU CD2 C 23.399 0.000 1 118 11 14 LEU N N 113.966 0.036 1 119 12 15 GLY H H 7.934 0.008 1 120 12 15 GLY HA2 H 3.949 0.017 1 121 12 15 GLY HA3 H 3.941 0.005 1 122 12 15 GLY C C 175.591 0.000 1 123 12 15 GLY CA C 46.836 0.121 1 124 12 15 GLY N N 108.323 0.041 1 125 13 16 VAL H H 7.802 0.007 1 126 13 16 VAL HA H 4.844 0.006 1 127 13 16 VAL HB H 2.452 0.008 1 128 13 16 VAL HG1 H 0.985 0.000 2 129 13 16 VAL HG2 H 0.898 0.000 2 130 13 16 VAL C C 174.562 0.000 1 131 13 16 VAL CA C 58.431 0.127 1 132 13 16 VAL CB C 35.214 0.164 1 133 13 16 VAL CG1 C 19.274 0.000 2 134 13 16 VAL CG2 C 21.401 0.000 2 135 13 16 VAL N N 110.405 0.043 1 136 14 17 SER H H 8.350 0.006 1 137 14 17 SER C C 173.279 0.000 1 138 14 17 SER CA C 56.234 0.000 1 139 14 17 SER CB C 63.757 0.000 1 140 14 17 SER N N 116.554 0.038 1 141 15 18 PRO HA H 2.451 0.016 1 142 15 18 PRO HB2 H 1.552 0.022 2 143 15 18 PRO HB3 H 1.717 0.008 2 144 15 18 PRO HG2 H 1.956 0.011 2 145 15 18 PRO HG3 H 1.381 0.012 2 146 15 18 PRO HD2 H 3.444 0.004 2 147 15 18 PRO HD3 H 3.129 0.007 2 148 15 18 PRO C C 175.894 0.000 1 149 15 18 PRO CA C 63.315 0.192 1 150 15 18 PRO CB C 32.116 0.127 1 151 15 18 PRO CG C 27.777 0.071 1 152 15 18 PRO CD C 49.866 0.279 1 153 16 19 SER H H 7.238 0.006 1 154 16 19 SER HA H 4.319 0.011 1 155 16 19 SER HB2 H 3.693 0.012 2 156 16 19 SER HB3 H 3.885 0.047 2 157 16 19 SER C C 174.495 0.000 1 158 16 19 SER CA C 57.132 0.164 1 159 16 19 SER CB C 63.313 0.219 1 160 16 19 SER N N 108.479 0.049 1 161 17 20 ALA H H 7.707 0.009 1 162 17 20 ALA HA H 4.275 0.008 1 163 17 20 ALA HB H 1.544 0.013 1 164 17 20 ALA C C 177.913 0.018 1 165 17 20 ALA CA C 53.241 0.168 1 166 17 20 ALA CB C 19.887 0.191 1 167 17 20 ALA N N 124.776 0.043 1 168 18 21 ASN H H 8.582 0.011 1 169 18 21 ASN HA H 4.963 0.012 1 170 18 21 ASN HB2 H 3.438 0.011 2 171 18 21 ASN HB3 H 3.013 0.008 2 172 18 21 ASN C C 175.428 0.007 1 173 18 21 ASN CA C 50.725 0.146 1 174 18 21 ASN CB C 38.922 0.150 1 175 18 21 ASN N N 120.382 0.134 1 176 19 22 GLU H H 8.676 0.012 1 177 19 22 GLU HA H 3.999 0.010 1 178 19 22 GLU HB2 H 2.232 0.008 2 179 19 22 GLU HB3 H 2.083 0.016 2 180 19 22 GLU HG2 H 2.230 0.008 1 181 19 22 GLU HG3 H 2.232 0.009 1 182 19 22 GLU C C 178.665 0.015 1 183 19 22 GLU CA C 60.544 0.122 1 184 19 22 GLU CB C 29.675 0.134 1 185 19 22 GLU CG C 36.273 0.040 1 186 19 22 GLU N N 117.561 0.062 1 187 20 23 GLN H H 8.104 0.005 1 188 20 23 GLN HA H 4.099 0.014 1 189 20 23 GLN HB2 H 2.183 0.022 1 190 20 23 GLN HB3 H 2.183 0.022 1 191 20 23 GLN HG2 H 2.493 0.004 1 192 20 23 GLN HG3 H 2.493 0.004 1 193 20 23 GLN C C 179.215 0.019 1 194 20 23 GLN CA C 59.417 0.135 1 195 20 23 GLN CB C 28.244 0.147 1 196 20 23 GLN CG C 34.451 0.165 1 197 20 23 GLN N N 118.656 0.090 1 198 21 24 GLU H H 8.439 0.007 1 199 21 24 GLU HA H 4.037 0.007 1 200 21 24 GLU HB2 H 2.316 0.009 2 201 21 24 GLU HB3 H 2.011 0.013 2 202 21 24 GLU HG2 H 2.543 0.011 1 203 21 24 GLU HG3 H 2.543 0.011 1 204 21 24 GLU C C 180.225 0.004 1 205 21 24 GLU CA C 59.290 0.110 1 206 21 24 GLU CB C 29.930 0.107 1 207 21 24 GLU CG C 36.956 0.216 1 208 21 24 GLU N N 121.213 0.067 1 209 22 25 LEU H H 8.712 0.009 1 210 22 25 LEU HA H 4.055 0.004 1 211 22 25 LEU HB2 H 2.109 0.009 2 212 22 25 LEU HB3 H 1.489 0.014 2 213 22 25 LEU HG H 1.833 0.010 1 214 22 25 LEU HD1 H 0.752 0.019 2 215 22 25 LEU HD2 H 0.759 0.016 2 216 22 25 LEU C C 178.487 0.015 1 217 22 25 LEU CA C 58.803 0.126 1 218 22 25 LEU CB C 42.799 0.119 1 219 22 25 LEU CG C 25.548 0.106 1 220 22 25 LEU N N 120.439 0.049 1 221 23 26 LYS H H 8.028 0.008 1 222 23 26 LYS HA H 3.962 0.015 1 223 23 26 LYS HB2 H 2.049 0.015 1 224 23 26 LYS HB3 H 2.045 0.017 1 225 23 26 LYS HG2 H 1.570 0.006 2 226 23 26 LYS HG3 H 1.764 0.011 2 227 23 26 LYS HD2 H 1.777 0.010 1 228 23 26 LYS HD3 H 1.777 0.009 1 229 23 26 LYS HE2 H 3.062 0.003 1 230 23 26 LYS HE3 H 3.061 0.001 1 231 23 26 LYS C C 178.948 0.018 1 232 23 26 LYS CA C 60.396 0.166 1 233 23 26 LYS CB C 32.412 0.103 1 234 23 26 LYS CG C 26.373 0.089 1 235 23 26 LYS CD C 29.869 0.135 1 236 23 26 LYS CE C 42.441 0.155 1 237 23 26 LYS N N 118.122 0.041 1 238 24 27 LYS H H 8.118 0.010 1 239 24 27 LYS HA H 4.007 0.010 1 240 24 27 LYS HB2 H 1.921 0.009 1 241 24 27 LYS HB3 H 1.922 0.007 1 242 24 27 LYS HG2 H 1.439 0.004 2 243 24 27 LYS HG3 H 1.667 0.011 2 244 24 27 LYS HE2 H 2.959 0.010 1 245 24 27 LYS HE3 H 2.959 0.010 1 246 24 27 LYS C C 179.543 0.018 1 247 24 27 LYS CA C 60.047 0.164 1 248 24 27 LYS CB C 32.585 0.049 1 249 24 27 LYS CG C 26.349 0.008 1 250 24 27 LYS CE C 42.639 0.116 1 251 24 27 LYS N N 119.747 0.105 1 252 25 28 GLY H H 8.379 0.006 1 253 25 28 GLY HA2 H 3.950 0.014 1 254 25 28 GLY HA3 H 3.956 0.012 1 255 25 28 GLY C C 176.364 0.012 1 256 25 28 GLY CA C 47.420 0.125 1 257 25 28 GLY N N 108.058 0.050 1 258 26 29 TYR H H 8.567 0.011 1 259 26 29 TYR HA H 4.149 0.013 1 260 26 29 TYR HB2 H 2.796 0.005 2 261 26 29 TYR HB3 H 2.575 0.009 2 262 26 29 TYR HD1 H 6.427 0.014 1 263 26 29 TYR HD2 H 6.427 0.014 1 264 26 29 TYR HE1 H 6.409 0.029 1 265 26 29 TYR HE2 H 6.409 0.029 1 266 26 29 TYR C C 175.952 0.021 1 267 26 29 TYR CA C 60.949 0.138 1 268 26 29 TYR CB C 38.626 0.147 1 269 26 29 TYR CD1 C 132.506 0.000 1 270 26 29 TYR CD2 C 132.506 0.000 1 271 26 29 TYR CE1 C 117.340 0.000 1 272 26 29 TYR CE2 C 117.340 0.000 1 273 26 29 TYR N N 121.971 0.058 1 274 27 30 ARG H H 8.233 0.010 1 275 27 30 ARG HA H 3.511 0.006 1 276 27 30 ARG HB2 H 1.842 0.014 1 277 27 30 ARG HB3 H 1.842 0.013 1 278 27 30 ARG HG2 H 1.575 0.017 1 279 27 30 ARG HG3 H 1.573 0.016 1 280 27 30 ARG HD2 H 3.146 0.009 1 281 27 30 ARG HD3 H 3.146 0.009 1 282 27 30 ARG C C 178.912 0.009 1 283 27 30 ARG CA C 59.566 0.131 1 284 27 30 ARG CB C 29.771 0.206 1 285 27 30 ARG CG C 27.631 0.081 1 286 27 30 ARG CD C 43.509 0.104 1 287 27 30 ARG N N 118.207 0.040 1 288 28 31 LYS H H 7.727 0.009 1 289 28 31 LYS HA H 3.925 0.012 1 290 28 31 LYS HB2 H 1.906 0.008 1 291 28 31 LYS HB3 H 1.903 0.004 1 292 28 31 LYS C C 178.946 0.015 1 293 28 31 LYS CA C 59.571 0.099 1 294 28 31 LYS CB C 32.623 0.048 1 295 28 31 LYS CG C 25.081 0.019 1 296 28 31 LYS CD C 29.460 0.000 1 297 28 31 LYS CE C 42.094 0.000 1 298 28 31 LYS N N 117.437 0.061 1 299 29 32 ALA H H 8.026 0.007 1 300 29 32 ALA HA H 4.165 0.004 1 301 29 32 ALA HB H 1.617 0.012 1 302 29 32 ALA C C 179.388 0.015 1 303 29 32 ALA CA C 54.981 0.132 1 304 29 32 ALA CB C 18.739 0.197 1 305 29 32 ALA N N 122.578 0.073 1 306 30 33 ALA H H 8.880 0.008 1 307 30 33 ALA HA H 3.939 0.014 1 308 30 33 ALA HB H 1.081 0.005 1 309 30 33 ALA C C 179.708 0.022 1 310 30 33 ALA CA C 55.193 0.160 1 311 30 33 ALA CB C 17.818 0.155 1 312 30 33 ALA N N 120.514 0.037 1 313 31 34 LEU H H 7.420 0.010 1 314 31 34 LEU HA H 3.982 0.011 1 315 31 34 LEU HB2 H 1.752 0.009 2 316 31 34 LEU HB3 H 1.500 0.012 2 317 31 34 LEU HG H 1.719 0.020 1 318 31 34 LEU HD1 H 0.819 0.007 1 319 31 34 LEU C C 178.228 0.015 1 320 31 34 LEU CA C 57.461 0.119 1 321 31 34 LEU CB C 42.240 0.169 1 322 31 34 LEU CD1 C 23.412 0.000 1 323 31 34 LEU CD2 C 25.126 0.764 1 324 31 34 LEU N N 116.332 0.045 1 325 32 35 LYS H H 7.133 0.008 1 326 32 35 LYS HA H 3.874 0.008 1 327 32 35 LYS HB2 H 1.445 0.006 2 328 32 35 LYS HB3 H 1.302 0.012 2 329 32 35 LYS HG2 H 1.432 0.023 1 330 32 35 LYS HG3 H 1.432 0.027 1 331 32 35 LYS HE2 H 2.754 0.008 1 332 32 35 LYS HE3 H 2.754 0.008 1 333 32 35 LYS C C 177.822 0.019 1 334 32 35 LYS CA C 58.244 0.165 1 335 32 35 LYS CB C 33.017 0.084 1 336 32 35 LYS CG C 24.573 0.067 1 337 32 35 LYS CD C 29.100 0.003 1 338 32 35 LYS CE C 42.295 0.050 1 339 32 35 LYS N N 116.404 0.085 1 340 33 36 TYR H H 7.777 0.012 1 341 33 36 TYR HA H 4.765 0.023 1 342 33 36 TYR HB2 H 3.583 0.008 2 343 33 36 TYR HB3 H 2.585 0.009 2 344 33 36 TYR HE1 H 6.900 0.003 1 345 33 36 TYR HE2 H 6.900 0.003 1 346 33 36 TYR C C 174.921 0.018 1 347 33 36 TYR CA C 58.228 0.140 1 348 33 36 TYR CB C 39.559 0.179 1 349 33 36 TYR CE1 C 118.169 0.000 1 350 33 36 TYR CE2 C 118.169 0.000 1 351 33 36 TYR N N 113.105 0.102 1 352 34 37 HIS H H 7.604 0.006 1 353 34 37 HIS HA H 3.594 0.011 1 354 34 37 HIS HB2 H 2.695 0.014 2 355 34 37 HIS HB3 H 3.147 0.004 2 356 34 37 HIS HD2 H 6.761 0.000 1 357 34 37 HIS HE1 H 7.590 0.000 1 358 34 37 HIS CA C 56.899 0.150 1 359 34 37 HIS CB C 31.142 0.170 1 360 34 37 HIS CD2 C 118.136 0.000 1 361 34 37 HIS CE1 C 138.934 0.000 1 362 34 37 HIS N N 122.795 0.102 1 363 36 39 ASP HA H 4.578 0.012 1 364 36 39 ASP HB2 H 2.674 0.010 2 365 36 39 ASP HB3 H 2.580 0.004 2 366 36 39 ASP C C 175.237 0.011 1 367 36 39 ASP CA C 54.548 0.093 1 368 36 39 ASP CB C 40.971 0.169 1 369 37 40 LYS H H 7.666 0.005 1 370 37 40 LYS C C 181.508 0.000 1 371 37 40 LYS CA C 57.738 0.000 1 372 37 40 LYS CB C 33.677 0.000 1 373 37 40 LYS N N 126.067 0.052 1 374 38 41 PRO HA H 4.427 0.014 1 375 38 41 PRO HB2 H 2.007 0.009 2 376 38 41 PRO HB3 H 2.423 0.005 2 377 38 41 PRO HG2 H 2.114 0.003 1 378 38 41 PRO HG3 H 2.108 0.014 1 379 38 41 PRO HD2 H 3.892 0.004 2 380 38 41 PRO HD3 H 3.803 0.013 2 381 38 41 PRO C C 177.681 0.000 1 382 38 41 PRO CA C 65.160 0.189 1 383 38 41 PRO CB C 31.965 0.151 1 384 38 41 PRO CG C 27.826 0.202 1 385 38 41 PRO CD C 50.441 0.073 1 386 39 42 THR H H 6.956 0.010 1 387 39 42 THR HA H 4.381 0.007 1 388 39 42 THR HB H 4.523 0.009 1 389 39 42 THR HG2 H 1.161 0.010 1 390 39 42 THR C C 174.396 0.017 1 391 39 42 THR CA C 60.554 0.121 1 392 39 42 THR CB C 68.674 0.148 1 393 39 42 THR CG2 C 21.433 0.041 1 394 39 42 THR N N 103.868 0.057 1 395 40 43 GLY H H 7.838 0.008 1 396 40 43 GLY HA2 H 3.795 0.003 1 397 40 43 GLY HA3 H 3.794 0.003 1 398 40 43 GLY C C 173.267 0.016 1 399 40 43 GLY CA C 46.237 0.138 1 400 40 43 GLY N N 109.377 0.057 1 401 41 44 ASP H H 8.321 0.005 1 402 41 44 ASP HB2 H 2.759 0.007 1 403 41 44 ASP C C 175.599 0.000 1 404 41 44 ASP CA C 54.307 0.000 1 405 41 44 ASP CB C 43.966 0.011 1 406 41 44 ASP N N 119.367 0.061 1 407 42 45 THR HA H 3.862 0.006 1 408 42 45 THR HB H 4.194 0.013 1 409 42 45 THR HG2 H 1.283 0.004 1 410 42 45 THR C C 176.206 0.000 1 411 42 45 THR CA C 66.694 0.206 1 412 42 45 THR CB C 68.866 0.238 1 413 42 45 THR CG2 C 22.096 0.020 1 414 43 46 GLU H H 8.169 0.006 1 415 43 46 GLU HA H 4.083 0.009 1 416 43 46 GLU HB2 H 2.085 0.003 1 417 43 46 GLU HB3 H 2.083 0.004 1 418 43 46 GLU HG2 H 2.300 0.010 1 419 43 46 GLU HG3 H 2.302 0.010 1 420 43 46 GLU C C 179.483 0.017 1 421 43 46 GLU CA C 59.446 0.016 1 422 43 46 GLU CB C 29.202 0.174 1 423 43 46 GLU CG C 36.419 0.142 1 424 43 46 GLU N N 121.775 0.067 1 425 44 47 LYS H H 8.259 0.011 1 426 44 47 LYS HA H 3.984 0.011 1 427 44 47 LYS HB2 H 1.397 0.009 2 428 44 47 LYS HB3 H 1.028 0.031 2 429 44 47 LYS HG2 H 1.117 0.002 1 430 44 47 LYS HG3 H 1.117 0.002 1 431 44 47 LYS HD2 H 1.242 0.008 1 432 44 47 LYS HD3 H 1.240 0.009 1 433 44 47 LYS HE2 H 2.743 0.008 1 434 44 47 LYS HE3 H 2.745 0.009 1 435 44 47 LYS C C 179.104 0.012 1 436 44 47 LYS CA C 58.359 0.178 1 437 44 47 LYS CB C 31.626 0.153 1 438 44 47 LYS CG C 24.599 0.031 1 439 44 47 LYS CD C 28.262 0.077 1 440 44 47 LYS CE C 42.160 0.175 1 441 44 47 LYS N N 121.079 0.127 1 442 45 48 PHE H H 8.752 0.013 1 443 45 48 PHE HA H 4.081 0.012 1 444 45 48 PHE HB2 H 3.350 0.015 2 445 45 48 PHE HB3 H 3.008 0.008 2 446 45 48 PHE HD1 H 7.104 0.020 1 447 45 48 PHE HD2 H 7.104 0.020 1 448 45 48 PHE HE1 H 7.297 0.000 1 449 45 48 PHE HE2 H 7.297 0.000 1 450 45 48 PHE C C 178.447 0.008 1 451 45 48 PHE CA C 62.030 0.154 1 452 45 48 PHE CB C 39.145 0.201 1 453 45 48 PHE CD1 C 131.641 0.000 1 454 45 48 PHE CD2 C 131.641 0.000 1 455 45 48 PHE N N 118.792 0.059 1 456 46 49 LYS H H 8.084 0.010 1 457 46 49 LYS HA H 3.934 0.007 1 458 46 49 LYS HB2 H 1.982 0.015 1 459 46 49 LYS C C 179.093 0.012 1 460 46 49 LYS CA C 59.955 0.168 1 461 46 49 LYS CB C 32.084 0.117 1 462 46 49 LYS N N 121.297 0.161 1 463 47 50 GLU H H 7.746 0.019 1 464 47 50 GLU HA H 4.091 0.009 1 465 47 50 GLU HB2 H 2.087 0.004 1 466 47 50 GLU HB3 H 2.089 0.001 1 467 47 50 GLU HG2 H 0.827 0.000 1 468 47 50 GLU HG3 H 2.088 0.002 1 469 47 50 GLU C C 180.053 0.016 1 470 47 50 GLU CA C 59.885 0.118 1 471 47 50 GLU CB C 30.026 0.103 1 472 47 50 GLU CG C 36.587 0.016 1 473 47 50 GLU N N 120.170 0.100 1 474 48 51 ILE H H 8.224 0.013 1 475 48 51 ILE HA H 3.714 0.010 1 476 48 51 ILE HB H 1.840 0.012 1 477 48 51 ILE HG12 H 1.267 0.008 2 478 48 51 ILE HG13 H 1.760 0.012 2 479 48 51 ILE HG2 H 0.973 0.015 1 480 48 51 ILE HD1 H 0.810 0.014 1 481 48 51 ILE C C 177.342 0.017 1 482 48 51 ILE CA C 64.802 0.155 1 483 48 51 ILE CB C 38.499 0.178 1 484 48 51 ILE CG1 C 29.141 0.169 1 485 48 51 ILE CG2 C 19.392 0.206 1 486 48 51 ILE CD1 C 15.413 0.161 1 487 48 51 ILE N N 118.189 0.049 1 488 49 52 SER H H 8.031 0.007 1 489 49 52 SER HA H 3.862 0.006 1 490 49 52 SER HB2 H 3.771 0.001 1 491 49 52 SER HB3 H 3.761 0.017 1 492 49 52 SER C C 175.973 0.000 1 493 49 52 SER CA C 62.451 0.146 1 494 49 52 SER CB C 63.982 0.000 1 495 49 52 SER N N 117.163 0.058 1 496 50 53 GLU H H 7.938 0.007 1 497 50 53 GLU HA H 3.933 0.007 1 498 50 53 GLU HB2 H 1.979 0.017 1 499 50 53 GLU HB3 H 1.976 0.015 1 500 50 53 GLU HG2 H 1.962 0.009 1 501 50 53 GLU HG3 H 1.961 0.009 1 502 50 53 GLU C C 177.247 0.016 1 503 50 53 GLU CA C 59.029 0.026 1 504 50 53 GLU CB C 29.300 0.063 1 505 50 53 GLU CG C 36.625 0.226 1 506 50 53 GLU N N 122.993 0.059 1 507 51 54 ALA H H 7.787 0.007 1 508 51 54 ALA HA H 3.727 0.015 1 509 51 54 ALA HB H 1.455 0.012 1 510 51 54 ALA C C 178.258 0.012 1 511 51 54 ALA CA C 55.248 0.162 1 512 51 54 ALA CB C 18.981 0.164 1 513 51 54 ALA N N 119.713 0.066 1 514 52 55 PHE H H 7.892 0.006 1 515 52 55 PHE HA H 3.757 0.024 1 516 52 55 PHE HB2 H 2.671 0.007 2 517 52 55 PHE HB3 H 2.478 0.007 2 518 52 55 PHE HD1 H 6.665 0.026 1 519 52 55 PHE HD2 H 6.665 0.026 1 520 52 55 PHE C C 175.447 0.010 1 521 52 55 PHE CA C 61.724 0.283 1 522 52 55 PHE CB C 39.831 0.214 1 523 52 55 PHE CD1 C 131.248 0.000 1 524 52 55 PHE CD2 C 131.248 0.000 1 525 52 55 PHE N N 114.435 1.776 1 526 53 56 GLU H H 7.921 0.015 1 527 53 56 GLU HA H 3.498 0.012 1 528 53 56 GLU HB2 H 1.984 0.016 1 529 53 56 GLU HB3 H 1.984 0.014 1 530 53 56 GLU HG2 H 2.173 0.006 1 531 53 56 GLU HG3 H 2.176 0.007 1 532 53 56 GLU C C 179.422 0.023 1 533 53 56 GLU CA C 59.333 0.128 1 534 53 56 GLU CB C 29.425 0.123 1 535 53 56 GLU CG C 36.522 0.171 1 536 53 56 GLU N N 117.841 0.078 1 537 54 57 ILE H H 7.771 0.011 1 538 54 57 ILE HA H 3.441 0.012 1 539 54 57 ILE HB H 1.382 0.010 1 540 54 57 ILE HG12 H 0.749 0.013 1 541 54 57 ILE HG13 H 1.395 0.000 2 542 54 57 ILE HG2 H 0.267 0.011 1 543 54 57 ILE HD1 H 0.538 0.009 1 544 54 57 ILE C C 175.742 0.012 1 545 54 57 ILE CA C 64.920 0.160 1 546 54 57 ILE CB C 37.893 0.203 1 547 54 57 ILE CG1 C 29.846 0.164 1 548 54 57 ILE CG2 C 17.079 0.191 1 549 54 57 ILE CD1 C 13.611 0.170 1 550 54 57 ILE N N 117.025 0.057 1 551 55 58 LEU H H 7.596 0.005 1 552 55 58 LEU HA H 3.594 0.011 1 553 55 58 LEU HB2 H 0.987 0.009 2 554 55 58 LEU HB3 H 1.447 0.005 2 555 55 58 LEU HG H 0.027 0.001 1 556 55 58 LEU HD1 H 0.174 0.010 1 557 55 58 LEU HD2 H 0.179 0.004 1 558 55 58 LEU C C 177.196 0.007 1 559 55 58 LEU CA C 56.742 0.164 1 560 55 58 LEU CB C 42.411 0.139 1 561 55 58 LEU CG C 25.160 0.007 1 562 55 58 LEU CD1 C 23.941 1.242 1 563 55 58 LEU CD2 C 22.819 0.189 1 564 55 58 LEU N N 112.446 0.052 1 565 56 59 ASN H H 8.117 0.008 1 566 56 59 ASN HA H 4.198 0.004 1 567 56 59 ASN HB2 H 1.840 0.006 2 568 56 59 ASN HB3 H 1.251 0.005 2 569 56 59 ASN HD21 H 6.997 0.004 1 570 56 59 ASN HD22 H 6.357 0.004 1 571 56 59 ASN C C 173.982 0.013 1 572 56 59 ASN CA C 53.253 0.147 1 573 56 59 ASN CB C 39.478 0.192 1 574 56 59 ASN N N 113.133 0.043 1 575 56 59 ASN ND2 N 113.005 0.097 1 576 57 60 ASP H H 6.920 0.009 1 577 57 60 ASP C C 173.755 0.000 1 578 57 60 ASP CA C 50.146 0.000 1 579 57 60 ASP CB C 42.594 0.000 1 580 57 60 ASP N N 120.550 0.089 1 581 58 61 PRO HA H 4.139 0.013 1 582 58 61 PRO HB2 H 2.377 0.010 2 583 58 61 PRO HB3 H 1.958 0.015 2 584 58 61 PRO HG2 H 2.121 0.014 1 585 58 61 PRO HG3 H 2.124 0.014 1 586 58 61 PRO HD2 H 3.787 0.010 2 587 58 61 PRO HD3 H 4.019 0.013 2 588 58 61 PRO C C 179.563 0.000 1 589 58 61 PRO CA C 65.538 0.153 1 590 58 61 PRO CB C 32.378 0.120 1 591 58 61 PRO CG C 27.910 0.094 1 592 58 61 PRO CD C 50.552 0.129 1 593 59 62 GLN H H 7.838 0.006 1 594 59 62 GLN HA H 4.225 0.011 1 595 59 62 GLN HB2 H 2.128 0.014 2 596 59 62 GLN HB3 H 2.161 0.010 2 597 59 62 GLN HG2 H 2.368 0.027 2 598 59 62 GLN HG3 H 2.387 0.012 1 599 59 62 GLN C C 179.020 0.019 1 600 59 62 GLN CA C 59.019 0.116 1 601 59 62 GLN CB C 28.983 0.125 1 602 59 62 GLN CG C 34.848 0.125 1 603 59 62 GLN N N 115.792 0.050 1 604 60 63 LYS H H 7.931 0.008 1 605 60 63 LYS HA H 4.018 0.006 1 606 60 63 LYS HB2 H 2.387 0.007 2 607 60 63 LYS HB3 H 1.720 0.008 2 608 60 63 LYS HG2 H 1.398 0.006 1 609 60 63 LYS HG3 H 1.397 0.009 1 610 60 63 LYS HD2 H 1.565 0.000 1 611 60 63 LYS HD3 H 1.565 0.000 1 612 60 63 LYS C C 178.592 0.015 1 613 60 63 LYS CA C 59.901 0.115 1 614 60 63 LYS CB C 33.085 0.138 1 615 60 63 LYS CG C 25.967 0.026 1 616 60 63 LYS CD C 29.841 0.000 1 617 60 63 LYS CE C 42.377 0.000 1 618 60 63 LYS N N 120.998 0.080 1 619 61 64 ARG H H 9.243 0.010 1 620 61 64 ARG HA H 3.642 0.012 1 621 61 64 ARG HB2 H 1.091 0.000 2 622 61 64 ARG HB3 H 2.192 0.014 2 623 61 64 ARG HG2 H 1.744 0.017 1 624 61 64 ARG HG3 H 1.754 0.016 1 625 61 64 ARG C C 177.545 0.000 1 626 61 64 ARG CA C 60.441 0.144 1 627 61 64 ARG CB C 29.902 0.075 1 628 61 64 ARG CG C 26.606 0.174 1 629 61 64 ARG CD C 44.082 0.000 1 630 61 64 ARG N N 121.995 0.073 1 631 62 65 GLU H H 7.381 0.008 1 632 62 65 GLU HA H 4.162 0.010 1 633 62 65 GLU HB2 H 2.130 0.021 1 634 62 65 GLU HB3 H 2.131 0.019 1 635 62 65 GLU HG2 H 2.142 0.012 1 636 62 65 GLU HG3 H 2.146 0.011 1 637 62 65 GLU C C 179.609 0.017 1 638 62 65 GLU CA C 59.701 0.147 1 639 62 65 GLU CB C 29.769 0.128 1 640 62 65 GLU CG C 36.275 0.002 1 641 62 65 GLU N N 116.984 0.031 1 642 63 66 ILE H H 7.379 0.013 1 643 63 66 ILE HA H 3.903 0.012 1 644 63 66 ILE HB H 1.994 0.016 1 645 63 66 ILE HG12 H 1.455 0.000 1 646 63 66 ILE HG13 H 1.455 0.000 1 647 63 66 ILE HG2 H 0.834 0.010 1 648 63 66 ILE HD1 H 0.818 0.004 1 649 63 66 ILE C C 178.114 0.029 1 650 63 66 ILE CA C 64.634 0.117 1 651 63 66 ILE CB C 38.076 0.153 1 652 63 66 ILE CG1 C 28.336 0.121 1 653 63 66 ILE CG2 C 17.811 0.222 1 654 63 66 ILE CD1 C 12.741 0.135 1 655 63 66 ILE N N 118.763 0.052 1 656 64 67 TYR H H 9.102 0.007 1 657 64 67 TYR HA H 4.100 0.016 1 658 64 67 TYR HB2 H 3.098 0.010 2 659 64 67 TYR HB3 H 2.743 0.009 2 660 64 67 TYR HD1 H 6.941 0.016 1 661 64 67 TYR HD2 H 6.941 0.016 1 662 64 67 TYR HE1 H 6.817 0.006 1 663 64 67 TYR HE2 H 6.817 0.006 1 664 64 67 TYR C C 179.340 0.045 1 665 64 67 TYR CA C 61.662 0.217 1 666 64 67 TYR CB C 38.338 0.185 1 667 64 67 TYR N N 121.657 0.048 1 668 65 68 ASP H H 9.253 0.008 1 669 65 68 ASP HA H 4.596 0.014 1 670 65 68 ASP HB2 H 2.630 0.026 2 671 65 68 ASP HB3 H 2.741 0.034 2 672 65 68 ASP C C 177.554 0.002 1 673 65 68 ASP CA C 56.931 0.127 1 674 65 68 ASP CB C 40.598 0.227 1 675 65 68 ASP N N 122.088 0.078 1 676 66 69 GLN H H 7.353 0.012 1 677 66 69 GLN HA H 4.046 0.020 1 678 66 69 GLN HB2 H 1.650 0.005 2 679 66 69 GLN HB3 H 1.204 0.007 2 680 66 69 GLN HG2 H 2.079 0.008 1 681 66 69 GLN HG3 H 2.079 0.008 1 682 66 69 GLN C C 177.326 0.000 1 683 66 69 GLN CA C 57.713 0.201 1 684 66 69 GLN CB C 30.592 0.181 1 685 66 69 GLN CG C 33.892 0.143 1 686 66 69 GLN N N 114.743 0.062 1 687 67 70 TYR H H 8.825 0.006 1 688 67 70 TYR HA H 4.755 0.004 1 689 67 70 TYR HB2 H 3.119 0.005 2 690 67 70 TYR HB3 H 2.647 0.013 2 691 67 70 TYR HD1 H 7.225 0.010 1 692 67 70 TYR HD2 H 7.225 0.010 1 693 67 70 TYR HE1 H 6.807 0.000 1 694 67 70 TYR HE2 H 6.807 0.000 1 695 67 70 TYR C C 177.322 0.000 1 696 67 70 TYR CA C 58.182 0.161 1 697 67 70 TYR CB C 41.465 0.207 1 698 67 70 TYR N N 113.706 0.043 1 699 68 71 GLY H H 8.728 0.008 1 700 68 71 GLY HA2 H 4.466 0.009 2 701 68 71 GLY HA3 H 3.356 0.005 2 702 68 71 GLY C C 174.086 0.000 1 703 68 71 GLY CA C 44.559 0.198 1 704 68 71 GLY N N 112.257 0.043 1 705 69 72 LEU H H 8.655 0.011 1 706 69 72 LEU HA H 4.098 0.010 1 707 69 72 LEU HB2 H 1.876 0.009 2 708 69 72 LEU HB3 H 2.076 0.002 2 709 69 72 LEU HG H 0.900 0.004 1 710 69 72 LEU HD1 H 0.964 0.000 1 711 69 72 LEU HD2 H 0.963 0.001 1 712 69 72 LEU C C 174.093 0.000 1 713 69 72 LEU CA C 59.378 0.028 1 714 69 72 LEU CB C 43.460 0.162 1 715 69 72 LEU CG C 26.820 0.061 1 716 69 72 LEU CD1 C 23.366 0.161 1 717 69 72 LEU CD2 C 23.356 0.197 1 718 69 72 LEU N N 119.641 0.054 1 719 70 73 GLU H H 8.592 0.010 1 720 70 73 GLU HA H 3.954 0.014 1 721 70 73 GLU HB2 H 1.973 0.005 1 722 70 73 GLU HB3 H 1.970 0.009 1 723 70 73 GLU HG2 H 1.978 0.003 1 724 70 73 GLU HG3 H 1.978 0.003 1 725 70 73 GLU C C 179.828 0.000 1 726 70 73 GLU CA C 60.077 0.144 1 727 70 73 GLU CB C 28.369 0.169 1 728 70 73 GLU CG C 36.384 0.020 1 729 70 73 GLU N N 117.874 0.045 1 730 71 74 ALA H H 8.279 0.010 1 731 71 74 ALA HA H 3.981 0.014 1 732 71 74 ALA HB H 1.103 0.011 1 733 71 74 ALA C C 179.586 0.000 1 734 71 74 ALA CA C 54.510 0.274 1 735 71 74 ALA CB C 19.481 0.191 1 736 71 74 ALA N N 121.542 0.180 1 737 72 75 ALA H H 7.943 0.007 1 738 72 75 ALA HA H 3.954 0.016 1 739 72 75 ALA HB H 1.512 0.012 1 740 72 75 ALA C C 179.182 0.000 1 741 72 75 ALA CA C 55.304 0.166 1 742 72 75 ALA CB C 18.701 0.136 1 743 72 75 ALA N N 120.409 0.065 1 744 73 76 ARG H H 8.210 0.008 1 745 73 76 ARG HA H 3.994 0.015 1 746 73 76 ARG HB2 H 1.837 0.015 2 747 73 76 ARG HB3 H 1.839 0.014 1 748 73 76 ARG HG2 H 1.551 0.012 1 749 73 76 ARG HG3 H 1.550 0.010 1 750 73 76 ARG HD2 H 2.975 0.007 1 751 73 76 ARG HD3 H 2.974 0.008 1 752 73 76 ARG HE H 10.041 0.004 1 753 73 76 ARG C C 178.015 0.014 1 754 73 76 ARG CA C 58.771 0.219 1 755 73 76 ARG CB C 31.579 0.168 1 756 73 76 ARG CG C 27.296 0.054 1 757 73 76 ARG CD C 44.164 0.302 1 758 73 76 ARG N N 116.206 0.054 1 759 73 76 ARG NE N 120.177 0.000 1 760 74 77 SER H H 7.724 0.007 1 761 74 77 SER HA H 4.403 0.006 1 762 74 77 SER HB2 H 3.922 0.023 1 763 74 77 SER HB3 H 3.928 0.027 1 764 74 77 SER C C 174.912 0.000 1 765 74 77 SER CA C 59.311 0.148 1 766 74 77 SER CB C 64.204 0.148 1 767 74 77 SER N N 112.794 0.050 1 768 75 78 GLY H H 7.974 0.005 1 769 75 78 GLY HA2 H 3.739 0.011 2 770 75 78 GLY HA3 H 4.136 0.012 2 771 75 78 GLY C C 173.920 0.000 1 772 75 78 GLY CA C 45.533 0.136 1 773 75 78 GLY N N 109.677 0.044 1 774 76 79 GLY H H 8.121 0.005 1 775 76 79 GLY C C 173.922 0.000 1 776 76 79 GLY CA C 44.545 0.000 1 777 76 79 GLY N N 108.581 0.083 1 778 77 80 PRO HA H 4.153 0.006 1 779 77 80 PRO HB2 H 1.619 0.011 2 780 77 80 PRO HB3 H 1.525 0.001 2 781 77 80 PRO CA C 62.963 0.186 1 782 77 80 PRO CB C 31.996 0.215 1 783 78 81 SER H H 8.060 0.008 1 784 78 81 SER HA H 4.306 0.008 1 785 78 81 SER HB2 H 3.687 0.015 1 786 78 81 SER HB3 H 3.681 0.004 1 787 78 81 SER C C 173.983 0.000 1 788 78 81 SER CA C 57.972 0.156 1 789 78 81 SER CB C 63.537 0.152 1 790 78 81 SER N N 115.238 0.051 1 791 79 82 PHE H H 8.069 0.006 1 792 79 82 PHE HA H 4.642 0.012 1 793 79 82 PHE HB2 H 3.145 0.005 2 794 79 82 PHE HB3 H 2.921 0.003 2 795 79 82 PHE HD1 H 7.183 0.002 1 796 79 82 PHE HD2 H 7.183 0.002 1 797 79 82 PHE C C 175.623 0.007 1 798 79 82 PHE CA C 57.455 0.086 1 799 79 82 PHE CB C 39.887 0.131 1 800 79 82 PHE CD1 C 131.516 0.000 1 801 79 82 PHE CD2 C 131.516 0.000 1 802 79 82 PHE N N 121.651 0.194 1 803 80 83 GLY H H 8.061 0.006 1 804 80 83 GLY C C 182.695 0.000 1 805 80 83 GLY CA C 44.434 0.000 1 806 80 83 GLY N N 110.669 0.051 1 stop_ save_