data_36071 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of the aromatic mutant H43F H67F cytochrome b5 ; _BMRB_accession_number 36071 _BMRB_flat_file_name bmr36071.str _Entry_type original _Submission_date 2017-04-04 _Accession_date 2017-06-08 _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 Swati B. . . 2 Siddhartha P. S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 415 "13C chemical shifts" 302 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-12 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 36070 'NMR solution structure of the aromatic mutant H43W H67F cytochrome b5' stop_ _Original_release_date 2017-06-07 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Engineering Aromatic-Aromatic Interactions To Nucleate Folding in Intrinsically Disordered Regions of Proteins ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28738155 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Balakrishnan Swati . . 2 Sarma Siddhartha P. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 56 _Journal_issue 33 _Journal_ISSN 1520-4995 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4346 _Page_last 4359 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Cytochrome b5' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Cytochrome b5' _Molecular_mass 11275.436 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; AEQSDKDVKYYTLEEIQKHK DSKSTWVILHHKVYDLTKFL EEFPGGEEVLREQAGGDATE NFEDVGFSTDARELSKKYII GELHPDDRSKIAKPSETL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 GLU 3 3 GLN 4 4 SER 5 5 ASP 6 6 LYS 7 7 ASP 8 8 VAL 9 9 LYS 10 10 TYR 11 11 TYR 12 12 THR 13 13 LEU 14 14 GLU 15 15 GLU 16 16 ILE 17 17 GLN 18 18 LYS 19 19 HIS 20 20 LYS 21 21 ASP 22 22 SER 23 23 LYS 24 24 SER 25 25 THR 26 26 TRP 27 27 VAL 28 28 ILE 29 29 LEU 30 30 HIS 31 31 HIS 32 32 LYS 33 33 VAL 34 34 TYR 35 35 ASP 36 36 LEU 37 37 THR 38 38 LYS 39 39 PHE 40 40 LEU 41 41 GLU 42 42 GLU 43 43 PHE 44 44 PRO 45 45 GLY 46 46 GLY 47 47 GLU 48 48 GLU 49 49 VAL 50 50 LEU 51 51 ARG 52 52 GLU 53 53 GLN 54 54 ALA 55 55 GLY 56 56 GLY 57 57 ASP 58 58 ALA 59 59 THR 60 60 GLU 61 61 ASN 62 62 PHE 63 63 GLU 64 64 ASP 65 65 VAL 66 66 GLY 67 67 PHE 68 68 SER 69 69 THR 70 70 ASP 71 71 ALA 72 72 ARG 73 73 GLU 74 74 LEU 75 75 SER 76 76 LYS 77 77 LYS 78 78 TYR 79 79 ILE 80 80 ILE 81 81 GLY 82 82 GLU 83 83 LEU 84 84 HIS 85 85 PRO 86 86 ASP 87 87 ASP 88 88 ARG 89 89 SER 90 90 LYS 91 91 ILE 92 92 ALA 93 93 LYS 94 94 PRO 95 95 SER 96 96 GLU 97 97 THR 98 98 LEU 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 _Gene_mnemonic $entity_1 Rat 10116 Eukaryota Metazoa Rattus norvegicus 'Cyb5a, Cyb5' 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 $entity_1 'recombinant technology' . . . BL21(DE3) . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-99% 15N] FFcytb5, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' Proline+Arginine+Glutamate 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-13C; U-15N] FFcytb5, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' Proline+Arginine+Glutamate 20 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-13C; U-15N; U-2H] FFcytb5, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-13C; U-15N; U-2H]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' Proline+Arginine+Glutamate 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 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' 50 . mM pH 7 . pH pressure 1 . atm temperature 283 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCA' '3D HNCO' '3D HN(CO)CA' '3D 1H-15N NOESY' '2D 1H-1H NOESY' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 GLN HA H 4.298 . 1 2 3 3 GLN HB2 H 1.604 0.006 1 3 3 3 GLN HG2 H 2.294 0.005 2 4 3 3 GLN HG3 H 2.360 . 2 5 3 3 GLN C C 175.883 . 1 6 3 3 GLN CA C 55.961 0.021 1 7 3 3 GLN CB C 29.550 . 1 8 3 3 GLN CG C 33.788 . 1 9 4 4 SER H H 8.533 0.013 1 10 4 4 SER HA H 4.414 0.009 1 11 4 4 SER HB2 H 3.798 . 2 12 4 4 SER HB3 H 3.864 . 2 13 4 4 SER HG H 4.928 0.003 1 14 4 4 SER C C 174.550 . 1 15 4 4 SER CA C 58.249 0.037 1 16 4 4 SER CB C 63.813 0.042 1 17 4 4 SER N N 117.470 0.196 1 18 5 5 ASP H H 8.477 0.012 1 19 5 5 ASP HA H 4.120 0.011 1 20 5 5 ASP HB2 H 2.294 0.007 1 21 5 5 ASP C C 177.394 . 1 22 5 5 ASP CA C 54.524 0.008 1 23 5 5 ASP CB C 40.940 0.068 1 24 5 5 ASP N N 122.676 0.192 1 25 6 6 LYS H H 8.267 0.005 1 26 6 6 LYS HA H 4.524 0.009 1 27 6 6 LYS HB2 H 1.947 . 1 28 6 6 LYS HE2 H 2.562 . 1 29 6 6 LYS CA C 56.326 . 1 30 6 6 LYS N N 120.683 0.123 1 31 8 8 VAL HA H 4.637 0.014 1 32 8 8 VAL HB H 2.704 0.0 1 33 8 8 VAL C C 175.001 . 1 34 8 8 VAL CB C 33.887 0.004 1 35 9 9 LYS H H 8.315 0.01 1 36 9 9 LYS HA H 4.032 0.022 1 37 9 9 LYS HB2 H 1.502 0.027 2 38 9 9 LYS HB3 H 2.172 0.012 2 39 9 9 LYS HD2 H 1.588 0.01 1 40 9 9 LYS HD3 H 1.598 . 1 41 9 9 LYS HE2 H 2.490 0.024 1 42 9 9 LYS C C 176.248 . 1 43 9 9 LYS CA C 58.398 0.016 1 44 9 9 LYS CG C 24.404 . 1 45 9 9 LYS CD C 28.823 . 1 46 9 9 LYS CE C 41.923 . 1 47 9 9 LYS N N 121.252 0.182 1 48 10 10 TYR H H 8.208 0.013 1 49 10 10 TYR HA H 4.676 0.016 1 50 10 10 TYR HB2 H 3.071 0.006 2 51 10 10 TYR HB3 H 2.579 0.021 2 52 10 10 TYR HD1 H 6.588 0.026 3 53 10 10 TYR HD2 H 6.588 0.026 3 54 10 10 TYR HE1 H 6.751 0.013 3 55 10 10 TYR HE2 H 6.751 0.013 3 56 10 10 TYR C C 176.264 . 1 57 10 10 TYR CA C 55.316 0.065 1 58 10 10 TYR CB C 41.184 0.041 1 59 10 10 TYR N N 120.990 0.071 1 60 11 11 TYR H H 8.763 0.012 1 61 11 11 TYR HA H 5.131 0.023 1 62 11 11 TYR HB2 H 3.161 0.02 2 63 11 11 TYR HB3 H 3.311 0.022 2 64 11 11 TYR HD1 H 6.517 0.009 3 65 11 11 TYR HD2 H 6.517 0.009 3 66 11 11 TYR HE1 H 6.861 0.023 3 67 11 11 TYR HE2 H 6.861 0.023 3 68 11 11 TYR C C 176.212 . 1 69 11 11 TYR CA C 56.820 0.024 1 70 11 11 TYR CB C 42.774 0.006 1 71 11 11 TYR N N 118.651 0.114 1 72 12 12 THR H H 9.495 0.016 1 73 12 12 THR HA H 4.549 0.028 1 74 12 12 THR HB H 3.922 . 1 75 12 12 THR HG1 H 1.126 0.002 1 76 12 12 THR HG2 H 0.882 0.023 1 77 12 12 THR C C 175.589 . 1 78 12 12 THR CA C 60.536 0.017 1 79 12 12 THR CB C 70.629 0.017 1 80 12 12 THR CG2 C 22.088 . 1 81 12 12 THR N N 115.644 0.155 1 82 13 13 LEU H H 9.717 0.024 1 83 13 13 LEU HA H 3.950 0.028 1 84 13 13 LEU HB2 H 1.633 0.023 2 85 13 13 LEU HB3 H 1.905 0.027 2 86 13 13 LEU HG H 2.170 0.009 1 87 13 13 LEU HD1 H 0.774 0.017 2 88 13 13 LEU HD2 H 1.017 0.027 2 89 13 13 LEU C C 175.874 . 1 90 13 13 LEU CA C 58.380 0.035 1 91 13 13 LEU CB C 41.796 . 1 92 13 13 LEU CD2 C 27.306 0.06 1 93 13 13 LEU N N 123.310 0.079 1 94 14 14 GLU H H 8.356 0.014 1 95 14 14 GLU HA H 4.938 0.022 1 96 14 14 GLU HB2 H 1.900 0.013 1 97 14 14 GLU HG2 H 2.299 0.014 1 98 14 14 GLU C C 176.660 . 1 99 14 14 GLU CA C 56.829 0.002 1 100 14 14 GLU CB C 30.248 0.081 1 101 14 14 GLU N N 120.898 0.161 1 102 15 15 GLU H H 8.590 0.006 1 103 15 15 GLU HA H 4.137 0.018 1 104 15 15 GLU HB2 H 2.014 0.027 1 105 15 15 GLU HG2 H 2.180 0.004 1 106 15 15 GLU C C 177.136 . 1 107 15 15 GLU CA C 56.938 0.019 1 108 15 15 GLU CB C 29.887 0.04 1 109 15 15 GLU CG C 36.266 0.011 1 110 15 15 GLU N N 122.400 0.018 1 111 16 16 ILE H H 8.196 0.009 1 112 16 16 ILE HA H 3.978 . 1 113 16 16 ILE HB H 1.539 0.027 1 114 16 16 ILE HD1 H 0.798 0.02 1 115 16 16 ILE CA C 55.790 0.04 1 116 16 16 ILE CB C 41.850 . 1 117 16 16 ILE CD1 C 12.385 0.041 1 118 16 16 ILE N N 122.452 0.187 1 119 17 17 GLN H H 8.484 . 1 120 17 17 GLN C C 175.317 . 1 121 17 17 GLN N N 120.462 . 1 122 18 18 LYS HA H 4.151 . 1 123 19 19 HIS H H 7.202 . 1 124 19 19 HIS HA H 4.942 0.015 1 125 19 19 HIS HB2 H 3.067 . 1 126 19 19 HIS HB3 H 3.067 . 1 127 19 19 HIS HD1 H 6.926 0.008 1 128 19 19 HIS C C 176.481 . 1 129 19 19 HIS CA C 56.926 0.0 1 130 19 19 HIS CB C 29.993 0.076 1 131 20 20 LYS H H 8.131 0.007 1 132 20 20 LYS HA H 3.978 0.0 1 133 20 20 LYS HB2 H 1.888 . 1 134 20 20 LYS HG2 H 1.515 . 1 135 20 20 LYS HD2 H 1.742 . 1 136 20 20 LYS C C 176.130 . 1 137 20 20 LYS CA C 62.489 0.003 1 138 20 20 LYS CB C 32.826 0.007 1 139 20 20 LYS N N 122.216 0.078 1 140 21 21 ASP H H 8.317 0.009 1 141 21 21 ASP HA H 4.233 0.008 1 142 21 21 ASP HB2 H 2.682 . 2 143 21 21 ASP HB3 H 2.559 0.016 2 144 21 21 ASP C C 178.922 . 1 145 21 21 ASP CA C 55.349 . 1 146 21 21 ASP CB C 41.984 0.056 1 147 21 21 ASP N N 126.223 0.082 1 148 22 22 SER H H 7.981 0.011 1 149 22 22 SER HA H 3.861 0.013 1 150 22 22 SER HB2 H 4.098 0.026 1 151 22 22 SER HG H 6.870 0.016 1 152 22 22 SER C C 175.832 . 1 153 22 22 SER CA C 61.178 0.031 1 154 22 22 SER CB C 62.986 0.023 1 155 22 22 SER N N 112.852 0.061 1 156 23 23 LYS H H 8.115 0.012 1 157 23 23 LYS HA H 4.110 0.02 1 158 23 23 LYS HB2 H 2.020 0.013 2 159 23 23 LYS HB3 H 1.939 . 2 160 23 23 LYS HG2 H 1.673 0.018 1 161 23 23 LYS HG3 H 1.688 0.02 1 162 23 23 LYS HD2 H 1.329 . 1 163 23 23 LYS HZ H 7.520 0.012 1 164 23 23 LYS C C 177.274 . 1 165 23 23 LYS CA C 57.586 0.032 1 166 23 23 LYS CB C 32.323 0.039 1 167 23 23 LYS CG C 25.035 . 1 168 23 23 LYS CD C 28.784 . 1 169 23 23 LYS CE C 41.938 . 1 170 23 23 LYS N N 121.128 0.107 1 171 24 24 SER H H 7.603 0.009 1 172 24 24 SER HA H 4.647 0.021 1 173 24 24 SER HB2 H 3.749 0.02 1 174 24 24 SER C C 173.317 . 1 175 24 24 SER CA C 57.870 0.086 1 176 24 24 SER CB C 62.549 0.056 1 177 24 24 SER N N 114.031 0.09 1 178 25 25 THR H H 9.262 0.019 1 179 25 25 THR HA H 4.663 0.004 1 180 25 25 THR HB H 4.255 0.02 1 181 25 25 THR HG1 H 6.675 0.008 1 182 25 25 THR HG2 H 1.217 0.017 1 183 25 25 THR C C 172.811 . 1 184 25 25 THR CA C 61.767 0.022 1 185 25 25 THR CB C 71.158 0.004 1 186 25 25 THR N N 124.684 0.078 1 187 26 26 TRP H H 8.841 0.034 1 188 26 26 TRP HA H 6.084 0.01 1 189 26 26 TRP HB2 H 3.081 0.015 2 190 26 26 TRP HB3 H 2.815 0.025 2 191 26 26 TRP HD1 H 6.856 0.026 1 192 26 26 TRP HE1 H 9.270 0.005 1 193 26 26 TRP HE3 H 7.773 0.026 1 194 26 26 TRP HZ2 H 7.515 0.015 1 195 26 26 TRP C C 175.944 . 1 196 26 26 TRP CA C 52.594 0.03 1 197 26 26 TRP CB C 32.498 0.042 1 198 26 26 TRP N N 127.369 0.093 1 199 26 26 TRP NE1 N 126.038 0.033 1 200 27 27 VAL H H 8.904 0.015 1 201 27 27 VAL HA H 4.694 0.025 1 202 27 27 VAL HB H 2.014 0.004 1 203 27 27 VAL HG1 H 0.898 0.025 2 204 27 27 VAL HG2 H 0.780 0.019 2 205 27 27 VAL C C 173.553 . 1 206 27 27 VAL CA C 59.371 0.05 1 207 27 27 VAL CB C 36.316 0.03 1 208 27 27 VAL CG1 C 21.923 0.033 2 209 27 27 VAL CG2 C 20.703 0.056 2 210 27 27 VAL N N 115.324 0.119 1 211 28 28 ILE H H 8.696 0.013 1 212 28 28 ILE HA H 5.183 0.018 1 213 28 28 ILE HB H 1.755 0.011 1 214 28 28 ILE HG12 H 0.613 . 1 215 28 28 ILE HG2 H 0.229 0.027 1 216 28 28 ILE HD1 H 0.854 0.008 1 217 28 28 ILE C C 176.267 . 1 218 28 28 ILE CA C 59.759 0.072 1 219 28 28 ILE CB C 39.781 . 1 220 28 28 ILE CD1 C 12.537 0.13 1 221 28 28 ILE N N 122.844 0.099 1 222 29 29 LEU H H 9.263 0.013 1 223 29 29 LEU HA H 4.556 0.01 1 224 29 29 LEU HB2 H 1.596 0.024 1 225 29 29 LEU HG H 1.401 0.018 1 226 29 29 LEU HD2 H 0.754 0.027 1 227 29 29 LEU C C 178.986 . 1 228 29 29 LEU CA C 54.843 . 1 229 29 29 LEU CB C 42.678 . 1 230 29 29 LEU N N 128.884 0.123 1 231 30 30 HIS H H 9.271 0.009 1 232 30 30 HIS HA H 4.867 0.025 1 233 30 30 HIS HB2 H 3.215 0.008 2 234 30 30 HIS HB3 H 2.283 . 2 235 30 30 HIS HD1 H 6.826 0.027 1 236 30 30 HIS HD2 H 6.179 0.005 1 237 30 30 HIS HE1 H 8.299 . 1 238 30 30 HIS HE2 H 7.767 . 1 239 30 30 HIS C C 178.541 . 1 240 30 30 HIS CA C 56.596 0.043 1 241 30 30 HIS CB C 30.579 0.0 1 242 30 30 HIS N N 125.938 0.119 1 243 31 31 HIS H H 8.306 0.02 1 244 31 31 HIS HA H 3.931 0.015 1 245 31 31 HIS HB2 H 2.454 0.027 1 246 31 31 HIS HD1 H 7.294 0.012 1 247 31 31 HIS HE1 H 7.766 0.014 1 248 31 31 HIS C C 176.337 . 1 249 31 31 HIS CA C 57.656 0.025 1 250 31 31 HIS CB C 28.219 0.062 1 251 31 31 HIS N N 116.600 0.157 1 252 32 32 LYS H H 7.293 0.01 1 253 32 32 LYS HA H 4.023 0.019 1 254 32 32 LYS HB2 H 2.095 0.032 1 255 32 32 LYS HG2 H 1.236 0.023 2 256 32 32 LYS HG3 H 1.187 0.019 2 257 32 32 LYS HD2 H 1.593 0.008 1 258 32 32 LYS HE2 H 2.830 . 1 259 32 32 LYS C C 173.967 . 1 260 32 32 LYS CA C 56.687 . 1 261 32 32 LYS CB C 32.195 . 1 262 32 32 LYS N N 116.294 0.168 1 263 33 33 VAL H H 8.514 0.016 1 264 33 33 VAL HA H 4.676 0.021 1 265 33 33 VAL HB H 2.166 0.018 1 266 33 33 VAL HG1 H 0.700 0.027 2 267 33 33 VAL HG2 H 0.243 0.021 2 268 33 33 VAL C C 174.305 . 1 269 33 33 VAL CA C 61.265 0.011 1 270 33 33 VAL CB C 32.349 0.023 1 271 33 33 VAL CG2 C 21.901 0.001 1 272 33 33 VAL N N 121.530 0.062 1 273 34 34 TYR H H 9.493 0.015 1 274 34 34 TYR HA H 4.934 0.009 1 275 34 34 TYR HB2 H 2.691 0.019 1 276 34 34 TYR HD1 H 6.825 0.021 3 277 34 34 TYR HD2 H 6.825 0.021 3 278 34 34 TYR HE1 H 6.315 0.016 3 279 34 34 TYR HE2 H 6.315 0.016 3 280 34 34 TYR C C 175.496 . 1 281 34 34 TYR CA C 56.125 0.034 1 282 34 34 TYR CB C 41.365 0.056 1 283 34 34 TYR N N 125.707 0.128 1 284 35 35 ASP H H 8.439 0.014 1 285 35 35 ASP HA H 4.840 0.011 1 286 35 35 ASP HB2 H 2.680 0.013 2 287 35 35 ASP HB3 H 3.155 0.023 2 288 35 35 ASP C C 175.536 . 1 289 35 35 ASP CA C 52.893 0.062 1 290 35 35 ASP CB C 40.060 . 1 291 35 35 ASP N N 120.013 0.061 1 292 36 36 LEU H H 8.309 0.009 1 293 36 36 LEU HA H 4.016 0.018 1 294 36 36 LEU HB2 H 1.760 0.021 2 295 36 36 LEU HB3 H 2.145 0.008 2 296 36 36 LEU HG H 1.219 0.02 1 297 36 36 LEU HD1 H 0.796 0.018 2 298 36 36 LEU HD2 H 0.247 0.019 2 299 36 36 LEU C C 177.396 . 1 300 36 36 LEU CA C 57.295 0.008 1 301 36 36 LEU CB C 42.463 0.07 1 302 36 36 LEU CD2 C 24.146 0.086 1 303 36 36 LEU N N 127.051 0.063 1 304 37 37 THR H H 8.173 0.014 1 305 37 37 THR HA H 3.752 0.023 1 306 37 37 THR HB H 4.345 0.025 1 307 37 37 THR HG1 H 7.056 0.012 1 308 37 37 THR HG2 H 1.235 0.024 1 309 37 37 THR C C 177.062 . 1 310 37 37 THR CA C 67.418 0.056 1 311 37 37 THR CB C 69.119 . 1 312 37 37 THR CG2 C 22.275 . 1 313 37 37 THR N N 115.059 0.068 1 314 38 38 LYS H H 7.917 0.019 1 315 38 38 LYS HA H 4.423 0.01 1 316 38 38 LYS HB2 H 1.765 0.027 1 317 38 38 LYS HG2 H 1.271 0.022 1 318 38 38 LYS HE2 H 3.095 0.011 2 319 38 38 LYS HE3 H 2.551 0.015 2 320 38 38 LYS C C 178.497 . 1 321 38 38 LYS CA C 58.575 0.075 1 322 38 38 LYS CB C 32.340 0.084 1 323 38 38 LYS N N 119.941 0.106 1 324 39 39 PHE H H 7.741 0.021 1 325 39 39 PHE HA H 3.691 0.026 1 326 39 39 PHE HB2 H 3.106 0.02 1 327 39 39 PHE HD1 H 7.346 0.02 3 328 39 39 PHE HD2 H 7.346 0.02 3 329 39 39 PHE C C 177.839 . 1 330 39 39 PHE CA C 59.978 0.074 1 331 39 39 PHE CB C 38.755 0.022 1 332 39 39 PHE N N 122.475 0.137 1 333 40 40 LEU H H 8.521 0.015 1 334 40 40 LEU HA H 3.946 0.016 1 335 40 40 LEU HB2 H 1.993 0.026 1 336 40 40 LEU HG H 1.338 0.012 1 337 40 40 LEU HD1 H 0.800 0.014 2 338 40 40 LEU HD2 H 0.626 0.009 2 339 40 40 LEU C C 178.893 . 1 340 40 40 LEU CA C 56.276 0.023 1 341 40 40 LEU CB C 41.584 0.042 1 342 40 40 LEU CD2 C 24.928 0.061 1 343 40 40 LEU N N 117.113 0.088 1 344 41 41 GLU H H 7.343 0.017 1 345 41 41 GLU HA H 3.857 0.024 1 346 41 41 GLU HB2 H 2.108 . 1 347 41 41 GLU HG2 H 2.333 0.01 2 348 41 41 GLU HG3 H 2.540 0.03 2 349 41 41 GLU C C 178.626 . 1 350 41 41 GLU CA C 59.663 0.002 1 351 41 41 GLU CB C 29.666 0.092 1 352 41 41 GLU CG C 36.257 . 1 353 41 41 GLU N N 117.324 0.086 1 354 42 42 GLU H H 7.807 0.009 1 355 42 42 GLU HA H 3.964 0.01 1 356 42 42 GLU HB2 H 2.034 0.025 2 357 42 42 GLU HB3 H 1.620 0.023 2 358 42 42 GLU HG2 H 2.477 0.015 1 359 42 42 GLU C C 179.610 . 1 360 42 42 GLU CA C 59.431 0.004 1 361 42 42 GLU CB C 30.326 0.025 1 362 42 42 GLU CG C 36.867 . 1 363 42 42 GLU N N 119.303 0.109 1 364 43 43 PHE H H 8.476 0.025 1 365 43 43 PHE HA H 4.929 0.019 1 366 43 43 PHE HB2 H 2.488 0.021 1 367 43 43 PHE HD1 H 6.853 0.026 3 368 43 43 PHE HD2 H 6.853 0.026 3 369 43 43 PHE HE1 H 6.850 0.02 3 370 43 43 PHE HE2 H 6.850 0.02 3 371 43 43 PHE HZ H 6.884 0.0 1 372 43 43 PHE CA C 65.354 . 1 373 43 43 PHE N N 121.453 0.146 1 374 44 44 PRO HA H 4.390 . 1 375 44 44 PRO HG2 H 1.734 . 1 376 44 44 PRO C C 178.363 0.043 1 377 44 44 PRO CA C 64.199 . 1 378 44 44 PRO CB C 31.597 . 1 379 45 45 GLY H H 8.402 0.015 1 380 45 45 GLY HA2 H 4.029 . 2 381 45 45 GLY HA3 H 3.780 0.008 2 382 45 45 GLY C C 176.152 . 1 383 45 45 GLY CA C 45.594 0.018 1 384 45 45 GLY N N 108.587 0.025 1 385 46 46 GLY H H 8.061 0.005 1 386 46 46 GLY HA2 H 3.950 0.021 2 387 46 46 GLY HA3 H 3.486 0.014 2 388 46 46 GLY C C 174.150 . 1 389 46 46 GLY CA C 46.856 0.019 1 390 46 46 GLY N N 107.575 0.11 1 391 47 47 GLU H H 9.087 0.013 1 392 47 47 GLU HA H 3.766 0.021 1 393 47 47 GLU HB2 H 1.998 0.019 1 394 47 47 GLU HG2 H 1.967 0.02 1 395 47 47 GLU CA C 60.695 0.002 1 396 47 47 GLU N N 121.987 0.063 1 397 48 48 GLU H H 8.509 0.014 1 398 48 48 GLU HA H 3.907 0.02 1 399 48 48 GLU HG2 H 2.300 0.022 1 400 48 48 GLU C C 178.056 . 1 401 48 48 GLU CA C 58.712 0.001 1 402 48 48 GLU CB C 29.165 . 1 403 48 48 GLU CG C 36.298 . 1 404 49 49 VAL H H 7.478 0.007 1 405 49 49 VAL HA H 3.748 0.03 1 406 49 49 VAL HB H 2.064 0.018 1 407 49 49 VAL HG1 H 0.151 0.002 2 408 49 49 VAL HG2 H 0.902 0.026 2 409 49 49 VAL C C 177.232 . 1 410 49 49 VAL CA C 64.610 0.012 1 411 49 49 VAL CB C 31.708 0.076 1 412 49 49 VAL CG2 C 24.857 0.061 1 413 49 49 VAL N N 118.365 0.126 1 414 50 50 LEU H H 7.346 0.01 1 415 50 50 LEU HA H 3.897 0.011 1 416 50 50 LEU HB2 H 1.703 0.018 1 417 50 50 LEU HG H 1.220 0.014 1 418 50 50 LEU HD1 H 1.021 0.019 2 419 50 50 LEU HD2 H 0.838 0.027 2 420 50 50 LEU C C 176.825 . 1 421 50 50 LEU CA C 55.611 0.005 1 422 50 50 LEU CD1 C 24.106 0.037 2 423 50 50 LEU CD2 C 21.090 0.061 2 424 50 50 LEU N N 119.413 0.081 1 425 51 51 ARG H H 7.624 0.007 1 426 51 51 ARG HA H 3.901 0.015 1 427 51 51 ARG HB2 H 1.711 0.016 1 428 51 51 ARG C C 176.435 . 1 429 51 51 ARG CA C 57.586 . 1 430 51 51 ARG CB C 30.888 0.011 1 431 51 51 ARG CG C 27.404 . 1 432 51 51 ARG CD C 43.174 . 1 433 51 51 ARG N N 117.951 0.033 1 434 52 52 GLU H H 8.501 0.006 1 435 52 52 GLU HA H 5.229 . 1 436 52 52 GLU HB2 H 2.150 . 1 437 52 52 GLU HG2 H 2.280 0.005 1 438 52 52 GLU C C 176.401 . 1 439 52 52 GLU CA C 56.418 0.17 1 440 52 52 GLU CB C 30.413 0.001 1 441 52 52 GLU CG C 36.183 . 1 442 52 52 GLU N N 122.275 0.061 1 443 53 53 GLN H H 8.717 0.005 1 444 53 53 GLN CA C 55.936 0.082 1 445 53 53 GLN CB C 29.539 0.04 1 446 53 53 GLN CG C 33.759 . 1 447 53 53 GLN N N 122.018 0.085 1 448 54 54 ALA H H 8.484 0.003 1 449 54 54 ALA CA C 52.647 0.003 1 450 54 54 ALA CB C 19.345 0.041 1 451 54 54 ALA N N 125.884 0.002 1 452 55 55 GLY H H 8.483 0.005 1 453 55 55 GLY HA2 H 3.892 0.012 2 454 55 55 GLY HA3 H 4.947 0.006 2 455 55 55 GLY C C 174.667 . 1 456 55 55 GLY CA C 45.371 0.073 1 457 55 55 GLY N N 108.652 0.056 1 458 56 56 GLY H H 8.194 0.008 1 459 56 56 GLY HA2 H 4.031 . 1 460 56 56 GLY C C 173.771 . 1 461 56 56 GLY CA C 44.678 0.072 1 462 56 56 GLY N N 108.642 0.101 1 463 57 57 ASP H H 8.360 0.006 1 464 57 57 ASP C C 176.153 0.006 1 465 57 57 ASP CA C 54.294 0.066 1 466 57 57 ASP CB C 41.338 0.053 1 467 57 57 ASP N N 120.421 0.065 1 468 58 58 ALA H H 8.350 0.003 1 469 58 58 ALA HA H 4.275 0.008 1 470 58 58 ALA HB H 1.353 0.021 1 471 58 58 ALA C C 177.980 0.003 1 472 58 58 ALA CA C 52.861 0.029 1 473 58 58 ALA CB C 19.195 0.042 1 474 58 58 ALA N N 124.344 0.018 1 475 59 59 THR H H 8.179 0.009 1 476 59 59 THR HA H 4.177 0.017 1 477 59 59 THR HB H 4.951 0.011 1 478 59 59 THR HG2 H 1.210 0.008 1 479 59 59 THR C C 174.684 . 1 480 59 59 THR CA C 62.248 0.06 1 481 59 59 THR CB C 69.616 0.009 1 482 59 59 THR CG2 C 21.662 . 1 483 59 59 THR N N 112.942 0.091 1 484 60 60 GLU H H 8.328 0.016 1 485 60 60 GLU HA H 4.130 0.024 1 486 60 60 GLU HB2 H 2.157 0.001 1 487 60 60 GLU HG2 H 2.729 . 1 488 60 60 GLU C C 175.825 . 1 489 60 60 GLU CA C 56.700 0.024 1 490 60 60 GLU CB C 30.333 0.093 1 491 60 60 GLU CG C 36.255 . 1 492 60 60 GLU N N 122.561 0.083 1 493 61 61 ASN H H 8.369 0.012 1 494 61 61 ASN HA H 4.959 0.02 1 495 61 61 ASN HB2 H 2.640 0.023 1 496 61 61 ASN HD21 H 7.663 0.019 1 497 61 61 ASN HD22 H 6.845 0.016 1 498 61 61 ASN CA C 53.208 . 1 499 61 61 ASN CB C 39.058 . 1 500 61 61 ASN N N 119.384 0.006 1 501 62 62 PHE H H 8.722 . 1 502 62 62 PHE HA H 4.539 0.015 1 503 62 62 PHE HB2 H 2.633 0.016 1 504 62 62 PHE HD1 H 6.641 0.02 3 505 62 62 PHE HD2 H 6.641 0.02 3 506 62 62 PHE C C 176.276 . 1 507 62 62 PHE CA C 54.605 0.003 1 508 62 62 PHE CB C 40.836 0.063 1 509 63 63 GLU H H 8.146 0.007 1 510 63 63 GLU HA H 4.023 0.009 1 511 63 63 GLU HB2 H 2.001 0.023 1 512 63 63 GLU HG2 H 1.533 . 1 513 63 63 GLU C C 174.252 . 1 514 63 63 GLU CA C 55.444 0.703 1 515 63 63 GLU CB C 33.059 0.103 1 516 63 63 GLU N N 120.634 0.083 1 517 64 64 ASP H H 8.301 0.006 1 518 64 64 ASP HA H 4.542 0.014 1 519 64 64 ASP HB2 H 2.627 0.019 1 520 64 64 ASP C C 176.441 . 1 521 64 64 ASP CA C 55.113 . 1 522 64 64 ASP CB C 41.128 0.089 1 523 64 64 ASP N N 122.547 0.094 1 524 65 65 VAL H H 8.055 0.014 1 525 65 65 VAL HA H 4.016 0.021 1 526 65 65 VAL HB H 2.045 0.023 1 527 65 65 VAL HG1 H 0.388 0.018 2 528 65 65 VAL HG2 H 0.854 0.025 2 529 65 65 VAL C C 176.736 . 1 530 65 65 VAL CA C 62.568 0.025 1 531 65 65 VAL CB C 32.529 0.038 1 532 65 65 VAL CG1 C 23.533 0.058 2 533 65 65 VAL CG2 C 20.650 0.078 2 534 65 65 VAL N N 119.617 0.116 1 535 66 66 GLY H H 8.458 0.008 1 536 66 66 GLY HA2 H 3.758 0.013 2 537 66 66 GLY HA3 H 3.772 0.022 2 538 66 66 GLY C C 176.275 . 1 539 66 66 GLY CA C 45.297 0.07 1 540 66 66 GLY N N 111.212 0.133 1 541 67 67 PHE H H 8.042 0.044 1 542 67 67 PHE HA H 4.530 0.014 1 543 67 67 PHE HB2 H 2.996 0.02 1 544 67 67 PHE HD1 H 7.139 0.008 3 545 67 67 PHE HD2 H 7.139 0.008 3 546 67 67 PHE HZ H 5.776 0.021 1 547 67 67 PHE C C 173.891 . 1 548 67 67 PHE CA C 57.799 0.0 1 549 67 67 PHE CB C 39.838 . 1 550 67 67 PHE N N 119.951 0.156 1 551 68 68 SER CA C 58.410 0.0 1 552 68 68 SER CB C 63.855 0.05 1 553 69 69 THR H H 8.296 0.013 1 554 69 69 THR HB H 3.876 0.0 1 555 69 69 THR C C 175.177 . 1 556 69 69 THR CA C 63.226 0.043 1 557 69 69 THR CB C 69.619 0.092 1 558 69 69 THR CG2 C 21.893 . 1 559 70 70 ASP H H 8.425 0.003 1 560 70 70 ASP HA H 4.503 0.026 1 561 70 70 ASP HB2 H 2.676 0.022 2 562 70 70 ASP HB3 H 2.546 0.02 2 563 70 70 ASP C C 177.295 . 1 564 70 70 ASP CA C 55.883 0.072 1 565 70 70 ASP CB C 40.650 0.046 1 566 70 70 ASP N N 122.006 0.013 1 567 71 71 ALA H H 8.257 0.011 1 568 71 71 ALA HA H 4.076 0.012 1 569 71 71 ALA HB H 1.234 0.022 1 570 71 71 ALA C C 178.938 . 1 571 71 71 ALA CA C 54.395 0.0 1 572 71 71 ALA CB C 18.958 0.082 1 573 71 71 ALA N N 123.852 0.083 1 574 72 72 ARG H H 8.126 0.012 1 575 72 72 ARG HA H 3.725 0.017 1 576 72 72 ARG HB2 H 1.797 0.01 1 577 72 72 ARG HG2 H 1.230 0.021 1 578 72 72 ARG HD2 H 3.097 0.019 1 579 72 72 ARG C C 177.893 . 1 580 72 72 ARG CA C 58.756 0.063 1 581 72 72 ARG CB C 29.788 0.002 1 582 72 72 ARG N N 118.248 0.079 1 583 73 73 GLU H H 7.078 0.015 1 584 73 73 GLU HA H 3.985 0.01 1 585 73 73 GLU HB2 H 1.801 0.011 1 586 73 73 GLU HG2 H 2.092 . 2 587 73 73 GLU HG3 H 2.535 0.009 2 588 73 73 GLU C C 175.769 . 1 589 73 73 GLU CA C 57.367 0.075 1 590 73 73 GLU CB C 30.387 0.028 1 591 73 73 GLU CG C 36.488 . 1 592 73 73 GLU N N 117.731 0.104 1 593 74 74 LEU H H 8.278 0.018 1 594 74 74 LEU HA H 4.647 0.016 1 595 74 74 LEU HB2 H 1.890 0.016 1 596 74 74 LEU HD2 H 0.810 0.027 1 597 74 74 LEU CA C 54.944 . 1 598 74 74 LEU CB C 39.302 . 1 599 74 74 LEU N N 119.832 0.083 1 600 75 75 SER C C 175.850 . 1 601 75 75 SER CA C 61.097 . 1 602 76 76 LYS H H 7.480 0.013 1 603 76 76 LYS HA H 4.908 0.019 1 604 76 76 LYS HE2 H 3.222 0.007 1 605 76 76 LYS HZ H 6.860 0.027 1 606 76 76 LYS C C 178.589 . 1 607 76 76 LYS CA C 58.684 0.08 1 608 76 76 LYS CB C 32.218 0.013 1 609 76 76 LYS N N 120.727 0.019 1 610 77 77 LYS H H 7.745 0.007 1 611 77 77 LYS HA H 3.968 0.005 1 612 77 77 LYS HG2 H 1.096 0.021 1 613 77 77 LYS HD2 H 1.566 0.006 1 614 77 77 LYS HE2 H 2.819 . 1 615 77 77 LYS C C 176.798 . 1 616 77 77 LYS CA C 57.934 0.046 1 617 77 77 LYS CB C 31.896 0.067 1 618 77 77 LYS N N 118.036 0.061 1 619 78 78 TYR H H 7.744 0.012 1 620 78 78 TYR HA H 4.493 0.017 1 621 78 78 TYR HB2 H 2.056 0.017 2 622 78 78 TYR HB3 H 2.680 0.013 2 623 78 78 TYR HD1 H 7.215 0.009 3 624 78 78 TYR HD2 H 7.215 0.009 3 625 78 78 TYR HE1 H 6.865 0.022 3 626 78 78 TYR HE2 H 6.865 0.022 3 627 78 78 TYR C C 174.195 . 1 628 78 78 TYR CA C 58.219 0.069 1 629 78 78 TYR CB C 37.923 0.049 1 630 78 78 TYR N N 116.264 0.103 1 631 79 79 ILE H H 6.928 0.014 1 632 79 79 ILE HA H 3.777 0.022 1 633 79 79 ILE HB H 2.150 0.014 1 634 79 79 ILE HG12 H 1.440 0.008 1 635 79 79 ILE HG2 H 0.186 0.022 1 636 79 79 ILE HD1 H 0.697 0.027 1 637 79 79 ILE C C 177.734 . 1 638 79 79 ILE CA C 62.310 0.017 1 639 79 79 ILE CB C 38.547 . 1 640 79 79 ILE N N 120.727 0.075 1 641 80 80 ILE H H 8.854 0.014 1 642 80 80 ILE HA H 4.418 0.021 1 643 80 80 ILE HB H 2.267 0.013 1 644 80 80 ILE HG2 H -0.457 0.01 1 645 80 80 ILE HD1 H -1.069 0.012 1 646 80 80 ILE C C 175.780 . 1 647 80 80 ILE CA C 60.813 0.004 1 648 80 80 ILE CG2 C 18.370 . 1 649 80 80 ILE N N 122.807 0.093 1 650 81 81 GLY H H 7.445 0.012 1 651 81 81 GLY HA2 H 4.255 0.016 2 652 81 81 GLY HA3 H 4.029 0.019 2 653 81 81 GLY C C 170.980 . 1 654 81 81 GLY CA C 45.430 0.104 1 655 81 81 GLY N N 110.557 0.135 1 656 82 82 GLU H H 9.052 0.01 1 657 82 82 GLU HA H 5.273 0.024 1 658 82 82 GLU HB2 H 1.591 0.009 1 659 82 82 GLU HG2 H 2.168 0.014 1 660 82 82 GLU C C 175.492 . 1 661 82 82 GLU CA C 54.282 0.038 1 662 82 82 GLU CB C 34.692 0.075 1 663 82 82 GLU CG C 36.867 . 1 664 82 82 GLU N N 117.858 0.056 1 665 83 83 LEU H H 8.848 0.014 1 666 83 83 LEU HA H 4.672 0.018 1 667 83 83 LEU HB2 H 1.620 0.026 2 668 83 83 LEU HB3 H 1.222 . 2 669 83 83 LEU HD1 H 1.033 0.02 2 670 83 83 LEU HD2 H 0.757 0.026 2 671 83 83 LEU C C 177.017 . 1 672 83 83 LEU CA C 54.504 0.013 1 673 83 83 LEU CB C 43.275 0.041 1 674 83 83 LEU CG C 27.545 . 1 675 83 83 LEU N N 122.789 0.076 1 676 84 84 HIS H H 9.172 0.013 1 677 84 84 HIS HA H 4.578 0.002 1 678 84 84 HIS HB2 H 2.766 0.002 2 679 84 84 HIS HB3 H 2.574 0.018 2 680 84 84 HIS HD2 H 6.850 0.019 1 681 84 84 HIS HE1 H 8.277 . 1 682 84 84 HIS CA C 56.888 . 1 683 84 84 HIS CB C 31.951 . 1 684 84 84 HIS N N 131.329 0.096 1 685 85 85 PRO HB2 H 2.149 . 1 686 85 85 PRO HG2 H 1.560 0.027 1 687 85 85 PRO HD2 H 3.634 0.019 2 688 85 85 PRO HD3 H 3.750 0.018 2 689 85 85 PRO C C 178.620 . 1 690 85 85 PRO CA C 65.987 0.036 1 691 85 85 PRO CB C 32.831 0.041 1 692 85 85 PRO CG C 27.420 . 1 693 86 86 ASP H H 11.287 0.012 1 694 86 86 ASP HA H 4.412 0.022 1 695 86 86 ASP HB2 H 2.664 0.009 1 696 86 86 ASP C C 177.408 . 1 697 86 86 ASP CA C 56.998 0.026 1 698 86 86 ASP CB C 39.803 0.05 1 699 86 86 ASP N N 121.281 0.08 1 700 87 87 ASP H H 8.217 0.01 1 701 87 87 ASP HA H 4.922 0.017 1 702 87 87 ASP HB2 H 2.568 0.02 1 703 87 87 ASP C C 177.305 . 1 704 87 87 ASP CA C 54.601 0.079 1 705 87 87 ASP CB C 43.006 0.101 1 706 87 87 ASP N N 117.365 0.081 1 707 88 88 ARG H H 7.262 0.018 1 708 88 88 ARG HA H 3.960 0.016 1 709 88 88 ARG HB2 H 1.650 0.029 2 710 88 88 ARG HB3 H 1.948 0.022 2 711 88 88 ARG HG2 H 0.954 0.016 2 712 88 88 ARG HG3 H 2.277 . 2 713 88 88 ARG HD2 H 3.070 0.0 2 714 88 88 ARG HD3 H 2.653 . 2 715 88 88 ARG HE H 6.848 0.022 1 716 88 88 ARG C C 175.866 . 1 717 88 88 ARG CA C 59.452 . 1 718 88 88 ARG CB C 29.624 0.089 1 719 88 88 ARG N N 119.883 0.065 1 720 89 89 SER H H 8.444 0.01 1 721 89 89 SER HA H 4.574 0.021 1 722 89 89 SER HB2 H 3.921 0.021 1 723 89 89 SER C C 175.200 . 1 724 89 89 SER CA C 59.433 0.088 1 725 89 89 SER CB C 63.209 0.423 1 726 89 89 SER N N 117.419 0.104 1 727 90 90 LYS H H 7.778 0.019 1 728 90 90 LYS HA H 4.930 0.021 1 729 90 90 LYS HD2 H 1.641 0.024 1 730 90 90 LYS HZ H 7.126 0.012 1 731 90 90 LYS C C 176.835 . 1 732 90 90 LYS CA C 57.125 0.005 1 733 90 90 LYS CB C 33.170 0.027 1 734 90 90 LYS CG C 25.747 . 1 735 90 90 LYS CD C 29.584 . 1 736 90 90 LYS CE C 42.477 . 1 737 90 90 LYS N N 121.268 0.142 1 738 91 91 ILE H H 7.495 0.013 1 739 91 91 ILE HA H 4.234 0.019 1 740 91 91 ILE HB H 1.899 0.02 1 741 91 91 ILE HG12 H 1.342 0.005 1 742 91 91 ILE HG2 H 0.904 0.02 1 743 91 91 ILE HD1 H 0.880 0.066 1 744 91 91 ILE C C 175.563 . 1 745 91 91 ILE CA C 60.351 0.026 1 746 91 91 ILE CB C 38.456 0.009 1 747 91 91 ILE CG1 C 26.946 . 1 748 91 91 ILE CG2 C 17.861 . 1 749 91 91 ILE CD1 C 13.370 0.001 1 750 91 91 ILE N N 117.200 0.132 1 751 92 92 ALA H H 8.120 0.008 1 752 92 92 ALA HA H 4.236 0.019 1 753 92 92 ALA HB H 1.368 0.033 1 754 92 92 ALA C C 177.327 . 1 755 92 92 ALA CA C 52.431 0.017 1 756 92 92 ALA CB C 19.410 0.007 1 757 92 92 ALA N N 127.800 0.101 1 758 93 93 LYS H H 8.410 0.005 1 759 93 93 LYS HA H 4.953 0.01 1 760 93 93 LYS HG2 H 1.344 0.005 1 761 93 93 LYS HD2 H 1.708 . 1 762 93 93 LYS CA C 54.202 0.052 1 763 93 93 LYS CB C 32.658 . 1 764 93 93 LYS N N 122.352 0.118 1 765 94 94 PRO HA H 4.415 . 1 766 94 94 PRO HG2 H 1.997 0.002 1 767 94 94 PRO C C 176.985 . 1 768 94 94 PRO CA C 63.355 0.029 1 769 94 94 PRO CB C 32.141 0.099 1 770 94 94 PRO CG C 27.551 . 1 771 94 94 PRO CD C 50.621 . 1 772 95 95 SER H H 8.435 0.002 1 773 95 95 SER HA H 4.952 0.009 1 774 95 95 SER HB2 H 3.792 . 1 775 95 95 SER C C 174.615 . 1 776 95 95 SER CA C 58.509 0.015 1 777 95 95 SER CB C 63.837 0.053 1 778 95 95 SER N N 115.806 0.091 1 779 96 96 GLU H H 8.525 0.015 1 780 96 96 GLU HA H 4.163 0.02 1 781 96 96 GLU C C 176.312 . 1 782 96 96 GLU CA C 56.533 0.113 1 783 96 96 GLU CB C 30.533 0.0 1 784 96 96 GLU CG C 36.420 . 1 785 96 96 GLU N N 122.758 0.18 1 786 97 97 THR H H 8.271 0.009 1 787 97 97 THR HA H 4.247 0.024 1 788 97 97 THR HG2 H 1.174 0.017 1 789 97 97 THR C C 173.623 . 1 790 97 97 THR CA C 61.828 0.02 1 791 97 97 THR CB C 69.944 0.074 1 792 97 97 THR CG2 C 21.519 . 1 793 97 97 THR N N 116.094 0.006 1 794 98 98 LEU H H 8.055 0.008 1 795 98 98 LEU HA H 4.127 0.007 1 796 98 98 LEU HB2 H 1.520 . 1 797 98 98 LEU HG H 1.158 . 1 798 98 98 LEU HD2 H 0.828 . 1 799 98 98 LEU CA C 56.814 0.041 1 800 98 98 LEU CB C 43.252 . 1 801 98 98 LEU N N 131.045 0.159 1 stop_ save_