data_27481 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Partial 1H, 13C, and 15N assignments of DFsc ; _BMRB_accession_number 27481 _BMRB_flat_file_name bmr27481.str _Entry_type original _Submission_date 2018-05-15 _Accession_date 2018-05-15 _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 Volkov Alexander N. . 2 Makhlynets Olga . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 528 "13C chemical shifts" 414 "15N chemical shifts" 124 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-03 update BMRB 'update entry citation' 2019-10-22 original author 'original release' stop_ _Original_release_date 2018-05-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Uno Ferro, a de novo designed protein, binds transition metals with high affinity and stabilizes semiquinone radical anion ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31509280 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yoon Jennifer H. . 2 Kulesha Alona V. . 3 Lengyel-Zhand Zsofia . . 4 Volkov Alexander N. . 5 Rempillo Joel J. . 6 D'Souza Areetha . . 7 Costeas Christos . . 8 Chester Cara . . 9 Caselle Elizabeth R. . 10 Makhlynets Olga V. . stop_ _Journal_abbreviation Chemistry _Journal_name_full 'Chemistry (Weinheim an der Bergstrasse, Germany)' _Journal_volume 25 _Journal_issue 67 _Journal_ISSN 1521-3765 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 15252 _Page_last 15256 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DFsc _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DFsc $DFsc stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DFsc _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DFsc _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; NDELRELLKAEQQAIKIYKE VLKKAKEGDEQELARLIQEI VKAEKQAVKVYKEAAEKARN PEKRQVIDKILEDEEKHIEW LKAASKQGNAEQFASLVQQI LQDEQRHVEEIEKKN ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 ASP 3 GLU 4 LEU 5 ARG 6 GLU 7 LEU 8 LEU 9 LYS 10 ALA 11 GLU 12 GLN 13 GLN 14 ALA 15 ILE 16 LYS 17 ILE 18 TYR 19 LYS 20 GLU 21 VAL 22 LEU 23 LYS 24 LYS 25 ALA 26 LYS 27 GLU 28 GLY 29 ASP 30 GLU 31 GLN 32 GLU 33 LEU 34 ALA 35 ARG 36 LEU 37 ILE 38 GLN 39 GLU 40 ILE 41 VAL 42 LYS 43 ALA 44 GLU 45 LYS 46 GLN 47 ALA 48 VAL 49 LYS 50 VAL 51 TYR 52 LYS 53 GLU 54 ALA 55 ALA 56 GLU 57 LYS 58 ALA 59 ARG 60 ASN 61 PRO 62 GLU 63 LYS 64 ARG 65 GLN 66 VAL 67 ILE 68 ASP 69 LYS 70 ILE 71 LEU 72 GLU 73 ASP 74 GLU 75 GLU 76 LYS 77 HIS 78 ILE 79 GLU 80 TRP 81 LEU 82 LYS 83 ALA 84 ALA 85 SER 86 LYS 87 GLN 88 GLY 89 ASN 90 ALA 91 GLU 92 GLN 93 PHE 94 ALA 95 SER 96 LEU 97 VAL 98 GLN 99 GLN 100 ILE 101 LEU 102 GLN 103 ASP 104 GLU 105 GLN 106 ARG 107 HIS 108 VAL 109 GLU 110 GLU 111 ILE 112 GLU 113 LYS 114 LYS 115 ASN 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 $DFsc . . . . . . 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 $DFsc 'recombinant technology' . Escherichia coli . pMCSG49 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 $DFsc 0.8 mM '[U-99% 13C; U-99% 15N]' MES 25 mM 'natural abundance' NaCl 100 mM 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCD)HD_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _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' 0.1 . M pH 6.0 . pH pressure 1 . atm temperature 300 . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HN(CA)CO' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '2D (HB)CB(CGCD)HD' 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 DFsc _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 1 ASN HA H 4.762 0.04 1 2 1 1 ASN HB2 H 2.787 0.04 2 3 1 1 ASN HB3 H 2.847 0.04 2 4 1 1 ASN HD21 H 6.925 0.04 2 5 1 1 ASN HD22 H 7.667 0.04 2 6 1 1 ASN C C 175.324 0.4 1 7 1 1 ASN CA C 53.487 0.40 1 8 1 1 ASN CB C 38.686 0.40 1 9 1 1 ASN ND2 N 112.967 0.2 1 10 2 2 ASP H H 8.491 0.04 1 11 2 2 ASP HA H 4.485 0.04 1 12 2 2 ASP HB2 H 2.589 0.04 2 13 2 2 ASP HB3 H 2.704 0.04 2 14 2 2 ASP C C 177.353 0.4 1 15 2 2 ASP CA C 55.616 0.40 1 16 2 2 ASP CB C 41.020 0.40 1 17 2 2 ASP N N 121.222 0.2 1 18 3 3 GLU H H 8.841 0.04 1 19 3 3 GLU HA H 4.131 0.04 1 20 3 3 GLU HB2 H 2.035 0.04 1 21 3 3 GLU HB3 H 2.035 0.04 1 22 3 3 GLU C C 178.048 0.4 1 23 3 3 GLU CA C 58.945 0.40 1 24 3 3 GLU CB C 29.379 0.40 1 25 3 3 GLU N N 120.696 0.2 1 26 4 4 LEU H H 8.207 0.04 1 27 4 4 LEU HA H 4.356 0.04 1 28 4 4 LEU HB2 H 1.640 0.04 2 29 4 4 LEU HB3 H 1.781 0.04 2 30 4 4 LEU HG H 1.630 0.04 1 31 4 4 LEU HD1 H 0.811 0.04 2 32 4 4 LEU HD2 H 0.914 0.04 2 33 4 4 LEU C C 177.794 0.4 1 34 4 4 LEU CA C 55.647 0.40 1 35 4 4 LEU CB C 41.322 0.40 1 36 4 4 LEU CG C 27.105 0.40 1 37 4 4 LEU CD1 C 23.475 0.40 2 38 4 4 LEU CD2 C 24.898 0.40 2 39 4 4 LEU N N 118.847 0.2 1 40 5 5 ARG H H 7.685 0.04 1 41 5 5 ARG HA H 3.899 0.04 1 42 5 5 ARG HB2 H 1.929 0.04 1 43 5 5 ARG HB3 H 1.929 0.04 1 44 5 5 ARG C C 179.004 0.4 1 45 5 5 ARG CA C 59.845 0.40 1 46 5 5 ARG CB C 29.840 0.40 1 47 5 5 ARG N N 119.609 0.2 1 48 6 6 GLU H H 8.327 0.04 1 49 6 6 GLU HA H 3.991 0.04 1 50 6 6 GLU HB2 H 1.985 0.04 1 51 6 6 GLU HB3 H 1.985 0.04 1 52 6 6 GLU C C 179.306 0.4 1 53 6 6 GLU CA C 59.099 0.40 1 54 6 6 GLU CB C 28.830 0.40 1 55 6 6 GLU N N 118.428 0.2 1 56 7 7 LEU H H 7.761 0.04 1 57 7 7 LEU HA H 4.017 0.04 1 58 7 7 LEU HG H 1.719 0.04 1 59 7 7 LEU HD1 H 0.625 0.04 2 60 7 7 LEU HD2 H 0.735 0.04 2 61 7 7 LEU C C 178.375 0.4 1 62 7 7 LEU CA C 58.167 0.40 1 63 7 7 LEU CG C 27.155 0.40 1 64 7 7 LEU CD1 C 24.505 0.40 2 65 7 7 LEU CD2 C 25.973 0.40 2 66 7 7 LEU N N 121.691 0.2 1 67 8 8 LEU H H 8.096 0.04 1 68 8 8 LEU HA H 3.980 0.04 1 69 8 8 LEU HB2 H 1.621 0.04 2 70 8 8 LEU HB3 H 1.687 0.04 2 71 8 8 LEU HG H 1.623 0.04 1 72 8 8 LEU HD1 H 0.862 0.04 2 73 8 8 LEU HD2 H 0.899 0.04 2 74 8 8 LEU C C 178.965 0.4 1 75 8 8 LEU CA C 58.197 0.40 1 76 8 8 LEU CB C 41.478 0.40 1 77 8 8 LEU CG C 27.031 0.40 1 78 8 8 LEU CD1 C 24.853 0.40 2 79 8 8 LEU CD2 C 24.683 0.40 2 80 8 8 LEU N N 119.583 0.2 1 81 9 9 LYS H H 7.808 0.04 1 82 9 9 LYS HA H 4.034 0.04 1 83 9 9 LYS HB2 H 1.863 0.04 1 84 9 9 LYS HB3 H 1.863 0.04 1 85 9 9 LYS C C 179.253 0.4 1 86 9 9 LYS CA C 59.603 0.40 1 87 9 9 LYS CB C 32.212 0.40 1 88 9 9 LYS N N 118.666 0.2 1 89 10 10 ALA H H 7.804 0.04 1 90 10 10 ALA HA H 4.160 0.04 1 91 10 10 ALA HB H 1.545 0.04 1 92 10 10 ALA C C 181.101 0.4 1 93 10 10 ALA CA C 55.109 0.40 1 94 10 10 ALA CB C 18.055 0.40 1 95 10 10 ALA N N 122.180 0.2 1 96 11 11 GLU H H 8.422 0.04 1 97 11 11 GLU HA H 4.383 0.04 1 98 11 11 GLU C C 178.274 0.4 1 99 11 11 GLU CA C 58.719 0.40 1 100 11 11 GLU N N 119.587 0.2 1 101 12 12 GLN H H 8.399 0.04 1 102 12 12 GLN HA H 3.980 0.04 1 103 12 12 GLN HB2 H 2.025 0.04 1 104 12 12 GLN HB3 H 2.025 0.04 1 105 12 12 GLN HE21 H 6.767 0.04 2 106 12 12 GLN HE22 H 7.254 0.04 2 107 12 12 GLN C C 179.566 0.4 1 108 12 12 GLN CA C 59.022 0.40 1 109 12 12 GLN CB C 27.835 0.40 1 110 12 12 GLN N N 116.830 0.2 1 111 12 12 GLN NE2 N 110.664 0.2 1 112 13 13 GLN H H 7.981 0.04 1 113 13 13 GLN HA H 4.033 0.04 1 114 13 13 GLN HB2 H 2.130 0.04 1 115 13 13 GLN HB3 H 2.130 0.04 1 116 13 13 GLN HG2 H 2.397 0.04 1 117 13 13 GLN HG3 H 2.397 0.04 1 118 13 13 GLN HE21 H 6.856 0.04 2 119 13 13 GLN HE22 H 7.315 0.04 2 120 13 13 GLN C C 177.490 0.4 1 121 13 13 GLN CA C 58.588 0.40 1 122 13 13 GLN CB C 28.087 0.40 1 123 13 13 GLN CG C 33.565 0.40 1 124 13 13 GLN N N 119.737 0.2 1 125 13 13 GLN NE2 N 111.422 0.2 1 126 14 14 ALA H H 7.797 0.04 1 127 14 14 ALA HA H 3.768 0.04 1 128 14 14 ALA HB H 1.392 0.04 1 129 14 14 ALA C C 178.431 0.4 1 130 14 14 ALA CA C 55.373 0.40 1 131 14 14 ALA CB C 17.333 0.40 1 132 14 14 ALA N N 122.984 0.2 1 133 15 15 ILE H H 8.322 0.04 1 134 15 15 ILE HA H 3.398 0.04 1 135 15 15 ILE HB H 1.807 0.04 1 136 15 15 ILE HG12 H 0.855 0.04 1 137 15 15 ILE HG13 H 0.855 0.04 1 138 15 15 ILE HG2 H 0.878 0.04 1 139 15 15 ILE HD1 H 0.772 0.04 1 140 15 15 ILE C C 177.043 0.4 1 141 15 15 ILE CA C 66.187 0.40 1 142 15 15 ILE CB C 38.450 0.40 1 143 15 15 ILE CG1 C 31.390 0.40 1 144 15 15 ILE CG2 C 17.014 0.40 1 145 15 15 ILE CD1 C 13.873 0.40 1 146 15 15 ILE N N 116.491 0.2 1 147 16 16 LYS H H 7.424 0.04 1 148 16 16 LYS HA H 3.858 0.04 1 149 16 16 LYS HB2 H 1.915 0.04 1 150 16 16 LYS HB3 H 1.915 0.04 1 151 16 16 LYS C C 179.602 0.4 1 152 16 16 LYS CA C 60.226 0.40 1 153 16 16 LYS CB C 32.484 0.40 1 154 16 16 LYS N N 118.187 0.2 1 155 17 17 ILE H H 7.529 0.04 1 156 17 17 ILE HA H 3.777 0.04 1 157 17 17 ILE HB H 1.823 0.04 1 158 17 17 ILE HG12 H 1.176 0.04 2 159 17 17 ILE HG13 H 1.567 0.04 2 160 17 17 ILE HG2 H 0.789 0.04 1 161 17 17 ILE HD1 H 0.766 0.04 1 162 17 17 ILE C C 178.719 0.4 1 163 17 17 ILE CA C 64.261 0.40 1 164 17 17 ILE CB C 37.296 0.40 1 165 17 17 ILE CG1 C 28.528 0.40 1 166 17 17 ILE CG2 C 17.156 0.40 1 167 17 17 ILE CD1 C 12.764 0.40 1 168 17 17 ILE N N 119.863 0.2 1 169 18 18 TYR H H 8.791 0.04 1 170 18 18 TYR HA H 4.242 0.04 1 171 18 18 TYR HB2 H 2.857 0.04 2 172 18 18 TYR HB3 H 3.081 0.04 2 173 18 18 TYR HD1 H 6.745 0.04 3 174 18 18 TYR HD2 H 6.745 0.04 3 175 18 18 TYR C C 178.538 0.4 1 176 18 18 TYR CA C 60.298 0.40 1 177 18 18 TYR CB C 36.690 0.40 1 178 18 18 TYR CD1 C 131.046 0.4 3 179 18 18 TYR CD2 C 131.046 0.4 3 180 18 18 TYR N N 120.301 0.2 1 181 19 19 LYS H H 8.624 0.04 1 182 19 19 LYS HA H 3.860 0.04 1 183 19 19 LYS HB2 H 1.797 0.04 2 184 19 19 LYS HB3 H 1.950 0.04 2 185 19 19 LYS C C 179.739 0.4 1 186 19 19 LYS CA C 60.806 0.40 1 187 19 19 LYS CB C 32.839 0.40 1 188 19 19 LYS N N 117.460 0.2 1 189 20 20 GLU H H 7.669 0.04 1 190 20 20 GLU HA H 4.098 0.04 1 191 20 20 GLU HB2 H 2.120 0.04 2 192 20 20 GLU HB3 H 2.242 0.04 2 193 20 20 GLU C C 179.361 0.4 1 194 20 20 GLU CA C 59.246 0.40 1 195 20 20 GLU CB C 29.277 0.40 1 196 20 20 GLU N N 120.930 0.2 1 197 21 21 VAL H H 8.606 0.04 1 198 21 21 VAL HA H 3.620 0.04 1 199 21 21 VAL HB H 2.319 0.04 1 200 21 21 VAL HG1 H 1.119 0.04 2 201 21 21 VAL HG2 H 1.135 0.04 2 202 21 21 VAL C C 177.599 0.4 1 203 21 21 VAL CA C 66.690 0.40 1 204 21 21 VAL CB C 31.263 0.40 1 205 21 21 VAL CG1 C 22.751 0.40 2 206 21 21 VAL CG2 C 23.622 0.40 2 207 21 21 VAL N N 120.613 0.2 1 208 22 22 LEU H H 8.310 0.04 1 209 22 22 LEU HA H 3.864 0.04 1 210 22 22 LEU HB2 H 1.563 0.04 2 211 22 22 LEU HB3 H 1.838 0.04 2 212 22 22 LEU HG H 1.557 0.04 1 213 22 22 LEU HD1 H 0.806 0.04 2 214 22 22 LEU HD2 H 0.847 0.04 2 215 22 22 LEU C C 178.068 0.4 1 216 22 22 LEU CA C 58.217 0.40 1 217 22 22 LEU CB C 41.588 0.40 1 218 22 22 LEU CG C 26.757 0.40 1 219 22 22 LEU CD1 C 25.702 0.40 2 220 22 22 LEU CD2 C 24.384 0.40 2 221 22 22 LEU N N 120.347 0.2 1 222 23 23 LYS H H 7.344 0.04 1 223 23 23 LYS HA H 3.934 0.04 1 224 23 23 LYS HB2 H 1.916 0.04 1 225 23 23 LYS HB3 H 1.916 0.04 1 226 23 23 LYS C C 179.125 0.4 1 227 23 23 LYS CA C 59.572 0.40 1 228 23 23 LYS CB C 32.505 0.40 1 229 23 23 LYS N N 117.233 0.2 1 230 24 24 LYS H H 7.741 0.04 1 231 24 24 LYS HA H 4.131 0.04 1 232 24 24 LYS HB2 H 1.891 0.04 1 233 24 24 LYS HB3 H 1.891 0.04 1 234 24 24 LYS C C 179.264 0.4 1 235 24 24 LYS CA C 58.130 0.40 1 236 24 24 LYS CB C 32.590 0.40 1 237 24 24 LYS N N 117.613 0.2 1 238 25 25 ALA H H 8.772 0.04 1 239 25 25 ALA HA H 3.995 0.04 1 240 25 25 ALA HB H 1.518 0.04 1 241 25 25 ALA C C 179.415 0.4 1 242 25 25 ALA CA C 54.698 0.40 1 243 25 25 ALA CB C 18.119 0.40 1 244 25 25 ALA N N 122.670 0.2 1 245 26 26 LYS H H 7.861 0.04 1 246 26 26 LYS HA H 4.089 0.04 1 247 26 26 LYS HB2 H 1.870 0.04 1 248 26 26 LYS HB3 H 1.870 0.04 1 249 26 26 LYS C C 177.640 0.4 1 250 26 26 LYS CA C 57.939 0.40 1 251 26 26 LYS CB C 32.450 0.40 1 252 26 26 LYS N N 116.391 0.2 1 253 27 27 GLU H H 7.718 0.04 1 254 27 27 GLU HA H 4.243 0.04 1 255 27 27 GLU HB2 H 2.025 0.04 2 256 27 27 GLU HB3 H 2.100 0.04 2 257 27 27 GLU C C 177.705 0.4 1 258 27 27 GLU CA C 56.962 0.40 1 259 27 27 GLU CB C 30.049 0.40 1 260 27 27 GLU N N 117.391 0.2 1 261 28 28 GLY H H 7.738 0.04 1 262 28 28 GLY HA2 H 3.860 0.04 2 263 28 28 GLY HA3 H 3.891 0.04 2 264 28 28 GLY C C 173.621 0.4 1 265 28 28 GLY CA C 45.906 0.40 1 266 28 28 GLY N N 106.917 0.2 1 267 29 29 ASP H H 8.101 0.04 1 268 29 29 ASP HA H 4.694 0.04 1 269 29 29 ASP HB2 H 2.680 0.04 2 270 29 29 ASP HB3 H 2.824 0.04 2 271 29 29 ASP C C 176.925 0.4 1 272 29 29 ASP CA C 53.214 0.40 1 273 29 29 ASP CB C 41.227 0.40 1 274 29 29 ASP N N 120.000 0.2 1 275 30 30 GLU H H 8.792 0.04 1 276 30 30 GLU HA H 3.966 0.04 1 277 30 30 GLU HB2 H 2.051 0.04 1 278 30 30 GLU HB3 H 2.051 0.04 1 279 30 30 GLU C C 178.520 0.4 1 280 30 30 GLU CA C 59.372 0.40 1 281 30 30 GLU CB C 29.384 0.40 1 282 30 30 GLU N N 123.423 0.2 1 283 31 31 GLN H H 8.396 0.04 1 284 31 31 GLN HA H 4.128 0.04 1 285 31 31 GLN HB2 H 2.129 0.04 1 286 31 31 GLN HB3 H 2.129 0.04 1 287 31 31 GLN HE21 H 6.818 0.04 2 288 31 31 GLN HE22 H 7.673 0.04 2 289 31 31 GLN C C 177.944 0.4 1 290 31 31 GLN CA C 58.127 0.40 1 291 31 31 GLN CB C 28.422 0.40 1 292 31 31 GLN N N 119.030 0.2 1 293 31 31 GLN NE2 N 112.710 0.2 1 294 32 32 GLU H H 7.914 0.04 1 295 32 32 GLU HA H 4.298 0.04 1 296 32 32 GLU HB2 H 2.018 0.04 1 297 32 32 GLU HB3 H 2.018 0.04 1 298 32 32 GLU C C 177.630 0.4 1 299 32 32 GLU CA C 56.943 0.40 1 300 32 32 GLU CB C 29.741 0.40 1 301 32 32 GLU N N 120.130 0.2 1 302 33 33 LEU H H 7.741 0.04 1 303 33 33 LEU HA H 3.729 0.04 1 304 33 33 LEU HB2 H 1.513 0.04 1 305 33 33 LEU HB3 H 1.513 0.04 1 306 33 33 LEU HG H 1.356 0.04 1 307 33 33 LEU HD1 H 0.557 0.04 2 308 33 33 LEU HD2 H 0.592 0.04 2 309 33 33 LEU C C 177.654 0.4 1 310 33 33 LEU CA C 58.506 0.40 1 311 33 33 LEU CB C 41.448 0.40 1 312 33 33 LEU CG C 26.652 0.40 1 313 33 33 LEU CD1 C 24.195 0.40 2 314 33 33 LEU CD2 C 24.679 0.40 2 315 33 33 LEU N N 120.525 0.2 1 316 34 34 ALA H H 7.984 0.04 1 317 34 34 ALA HA H 3.852 0.04 1 318 34 34 ALA HB H 1.402 0.04 1 319 34 34 ALA C C 180.701 0.4 1 320 34 34 ALA CA C 55.499 0.40 1 321 34 34 ALA CB C 17.809 0.40 1 322 34 34 ALA N N 118.540 0.2 1 323 35 35 ARG H H 7.586 0.04 1 324 35 35 ARG HA H 4.003 0.04 1 325 35 35 ARG HB2 H 1.920 0.04 1 326 35 35 ARG HB3 H 1.920 0.04 1 327 35 35 ARG C C 179.129 0.4 1 328 35 35 ARG CA C 59.165 0.40 1 329 35 35 ARG CB C 30.096 0.40 1 330 35 35 ARG N N 118.253 0.2 1 331 36 36 LEU H H 8.085 0.04 1 332 36 36 LEU HA H 4.041 0.04 1 333 36 36 LEU HB2 H 1.472 0.04 2 334 36 36 LEU HB3 H 1.876 0.04 2 335 36 36 LEU HG H 1.866 0.04 1 336 36 36 LEU HD1 H 0.859 0.04 2 337 36 36 LEU HD2 H 0.884 0.04 2 338 36 36 LEU C C 179.335 0.4 1 339 36 36 LEU CA C 57.890 0.40 1 340 36 36 LEU CB C 41.727 0.40 1 341 36 36 LEU CG C 26.646 0.40 1 342 36 36 LEU CD1 C 25.536 0.40 2 343 36 36 LEU CD2 C 22.863 0.40 2 344 36 36 LEU N N 120.818 0.2 1 345 37 37 ILE H H 8.278 0.04 1 346 37 37 ILE HA H 3.524 0.04 1 347 37 37 ILE HB H 1.719 0.04 1 348 37 37 ILE HG12 H 0.475 0.04 2 349 37 37 ILE HG13 H 1.234 0.04 2 350 37 37 ILE HG2 H 0.794 0.04 1 351 37 37 ILE HD1 H 0.466 0.04 1 352 37 37 ILE C C 177.978 0.4 1 353 37 37 ILE CA C 65.844 0.40 1 354 37 37 ILE CB C 37.652 0.40 1 355 37 37 ILE CG1 C 29.666 0.40 1 356 37 37 ILE CG2 C 17.498 0.40 1 357 37 37 ILE CD1 C 13.114 0.40 1 358 37 37 ILE N N 118.704 0.2 1 359 38 38 GLN H H 7.521 0.04 1 360 38 38 GLN HA H 3.963 0.04 1 361 38 38 GLN HB2 H 2.201 0.04 1 362 38 38 GLN HB3 H 2.201 0.04 1 363 38 38 GLN HE21 H 6.799 0.04 2 364 38 38 GLN HE22 H 7.456 0.04 2 365 38 38 GLN C C 178.879 0.4 1 366 38 38 GLN CA C 58.875 0.40 1 367 38 38 GLN CB C 27.948 0.40 1 368 38 38 GLN N N 116.855 0.2 1 369 38 38 GLN NE2 N 111.757 0.2 1 370 39 39 GLU H H 7.965 0.04 1 371 39 39 GLU HA H 4.051 0.04 1 372 39 39 GLU HB2 H 2.112 0.04 2 373 39 39 GLU HB3 H 2.247 0.04 2 374 39 39 GLU C C 179.757 0.4 1 375 39 39 GLU CA C 59.535 0.40 1 376 39 39 GLU CB C 29.410 0.40 1 377 39 39 GLU N N 119.698 0.2 1 378 40 40 ILE H H 8.111 0.04 1 379 40 40 ILE HA H 3.951 0.04 1 380 40 40 ILE HB H 2.165 0.04 1 381 40 40 ILE HG12 H 1.343 0.04 2 382 40 40 ILE HG13 H 1.735 0.04 2 383 40 40 ILE HG2 H 1.006 0.04 1 384 40 40 ILE HD1 H 0.741 0.04 1 385 40 40 ILE C C 177.640 0.4 1 386 40 40 ILE CA C 64.389 0.40 1 387 40 40 ILE CB C 37.033 0.40 1 388 40 40 ILE CG1 C 28.876 0.40 1 389 40 40 ILE CG2 C 18.921 0.40 1 390 40 40 ILE CD1 C 13.512 0.40 1 391 40 40 ILE N N 120.358 0.2 1 392 41 41 VAL H H 8.552 0.04 1 393 41 41 VAL HA H 3.471 0.04 1 394 41 41 VAL HB H 2.150 0.04 1 395 41 41 VAL HG1 H 0.931 0.04 2 396 41 41 VAL HG2 H 1.064 0.04 2 397 41 41 VAL C C 177.979 0.4 1 398 41 41 VAL CA C 67.745 0.40 1 399 41 41 VAL CB C 31.624 0.40 1 400 41 41 VAL CG1 C 21.398 0.40 2 401 41 41 VAL CG2 C 24.122 0.40 2 402 41 41 VAL N N 121.809 0.2 1 403 42 42 LYS H H 8.004 0.04 1 404 42 42 LYS HA H 3.913 0.04 1 405 42 42 LYS HB2 H 1.906 0.04 1 406 42 42 LYS HB3 H 1.906 0.04 1 407 42 42 LYS C C 179.314 0.4 1 408 42 42 LYS CA C 60.165 0.40 1 409 42 42 LYS CB C 32.511 0.40 1 410 42 42 LYS N N 118.613 0.2 1 411 43 43 ALA H H 7.761 0.04 1 412 43 43 ALA HA H 4.172 0.04 1 413 43 43 ALA HB H 1.607 0.04 1 414 43 43 ALA C C 180.912 0.4 1 415 43 43 ALA CA C 54.959 0.40 1 416 43 43 ALA CB C 18.495 0.40 1 417 43 43 ALA N N 121.914 0.2 1 418 44 44 GLU H H 8.896 0.04 1 419 44 44 GLU C C 178.381 0.4 1 420 44 44 GLU N N 120.753 0.2 1 421 45 45 LYS H H 8.463 0.04 1 422 45 45 LYS HA H 3.853 0.04 1 423 45 45 LYS HB2 H 1.809 0.04 2 424 45 45 LYS HB3 H 1.936 0.04 2 425 45 45 LYS C C 179.959 0.4 1 426 45 45 LYS CA C 60.031 0.40 1 427 45 45 LYS CB C 32.248 0.40 1 428 45 45 LYS N N 118.261 0.2 1 429 46 46 GLN H H 7.591 0.04 1 430 46 46 GLN HA H 4.066 0.04 1 431 46 46 GLN HB2 H 2.124 0.04 1 432 46 46 GLN HB3 H 2.124 0.04 1 433 46 46 GLN HE21 H 6.810 0.04 2 434 46 46 GLN HE22 H 7.355 0.04 2 435 46 46 GLN C C 177.577 0.4 1 436 46 46 GLN CA C 58.287 0.40 1 437 46 46 GLN CB C 27.974 0.40 1 438 46 46 GLN N N 118.660 0.2 1 439 46 46 GLN NE2 N 111.602 0.2 1 440 47 47 ALA H H 7.899 0.04 1 441 47 47 ALA HA H 3.816 0.04 1 442 47 47 ALA HB H 1.387 0.04 1 443 47 47 ALA C C 178.961 0.4 1 444 47 47 ALA CA C 55.286 0.40 1 445 47 47 ALA CB C 17.637 0.40 1 446 47 47 ALA N N 123.499 0.2 1 447 48 48 VAL H H 8.390 0.04 1 448 48 48 VAL HA H 3.443 0.04 1 449 48 48 VAL HB H 2.073 0.04 1 450 48 48 VAL HG1 H 0.906 0.04 2 451 48 48 VAL HG2 H 1.030 0.04 2 452 48 48 VAL C C 177.089 0.4 1 453 48 48 VAL CA C 66.820 0.40 1 454 48 48 VAL CB C 31.612 0.40 1 455 48 48 VAL CG1 C 21.258 0.40 2 456 48 48 VAL CG2 C 23.883 0.40 2 457 48 48 VAL N N 115.836 0.2 1 458 49 49 LYS H H 7.214 0.04 1 459 49 49 LYS HA H 3.894 0.04 1 460 49 49 LYS HB2 H 1.891 0.04 1 461 49 49 LYS HB3 H 1.891 0.04 1 462 49 49 LYS C C 179.282 0.4 1 463 49 49 LYS CA C 60.067 0.40 1 464 49 49 LYS CB C 32.430 0.40 1 465 49 49 LYS N N 118.798 0.2 1 466 50 50 VAL H H 7.420 0.04 1 467 50 50 VAL HA H 3.674 0.04 1 468 50 50 VAL HB H 2.019 0.04 1 469 50 50 VAL HG1 H 0.762 0.04 2 470 50 50 VAL HG2 H 0.958 0.04 2 471 50 50 VAL C C 179.493 0.4 1 472 50 50 VAL CA C 65.867 0.40 1 473 50 50 VAL CB C 31.370 0.40 1 474 50 50 VAL CG1 C 21.119 0.40 2 475 50 50 VAL CG2 C 22.129 0.40 2 476 50 50 VAL N N 119.084 0.2 1 477 51 51 TYR H H 8.458 0.04 1 478 51 51 TYR HA H 4.248 0.04 1 479 51 51 TYR HB2 H 2.879 0.04 2 480 51 51 TYR HB3 H 3.059 0.04 2 481 51 51 TYR HD1 H 6.791 0.04 3 482 51 51 TYR HD2 H 6.791 0.04 3 483 51 51 TYR C C 178.020 0.4 1 484 51 51 TYR CA C 60.250 0.40 1 485 51 51 TYR CB C 37.183 0.40 1 486 51 51 TYR CD1 C 131.386 0.4 3 487 51 51 TYR CD2 C 131.386 0.4 3 488 51 51 TYR N N 121.026 0.2 1 489 52 52 LYS H H 8.864 0.04 1 490 52 52 LYS HA H 3.925 0.04 1 491 52 52 LYS HB2 H 1.874 0.04 1 492 52 52 LYS HB3 H 1.874 0.04 1 493 52 52 LYS C C 179.608 0.4 1 494 52 52 LYS CA C 60.193 0.40 1 495 52 52 LYS CB C 32.407 0.40 1 496 52 52 LYS N N 119.296 0.2 1 497 53 53 GLU H H 7.671 0.04 1 498 53 53 GLU HA H 4.027 0.04 1 499 53 53 GLU HB2 H 1.978 0.04 2 500 53 53 GLU HB3 H 2.113 0.04 2 501 53 53 GLU C C 178.827 0.4 1 502 53 53 GLU CA C 59.260 0.40 1 503 53 53 GLU CB C 29.172 0.40 1 504 53 53 GLU N N 119.525 0.2 1 505 54 54 ALA H H 8.040 0.04 1 506 54 54 ALA HA H 4.051 0.04 1 507 54 54 ALA HB H 1.511 0.04 1 508 54 54 ALA C C 180.342 0.4 1 509 54 54 ALA CA C 54.798 0.40 1 510 54 54 ALA CB C 18.318 0.40 1 511 54 54 ALA N N 121.377 0.2 1 512 55 55 ALA H H 8.443 0.04 1 513 55 55 ALA HA H 3.823 0.04 1 514 55 55 ALA HB H 1.449 0.04 1 515 55 55 ALA C C 179.269 0.4 1 516 55 55 ALA CA C 55.373 0.40 1 517 55 55 ALA CB C 17.657 0.40 1 518 55 55 ALA N N 120.872 0.2 1 519 56 56 GLU H H 7.506 0.04 1 520 56 56 GLU HA H 3.972 0.04 1 521 56 56 GLU HB2 H 2.085 0.04 1 522 56 56 GLU HB3 H 2.085 0.04 1 523 56 56 GLU C C 178.195 0.4 1 524 56 56 GLU CA C 58.318 0.40 1 525 56 56 GLU CB C 29.652 0.40 1 526 56 56 GLU N N 115.090 0.2 1 527 57 57 LYS H H 7.355 0.04 1 528 57 57 LYS HA H 4.207 0.04 1 529 57 57 LYS HB2 H 1.739 0.04 2 530 57 57 LYS HB3 H 1.910 0.04 2 531 57 57 LYS C C 176.528 0.4 1 532 57 57 LYS CA C 56.243 0.40 1 533 57 57 LYS CB C 33.481 0.40 1 534 57 57 LYS N N 115.876 0.2 1 535 58 58 ALA H H 7.367 0.04 1 536 58 58 ALA HA H 4.217 0.04 1 537 58 58 ALA HB H 1.280 0.04 1 538 58 58 ALA C C 177.532 0.4 1 539 58 58 ALA CA C 52.893 0.40 1 540 58 58 ALA CB C 18.103 0.40 1 541 58 58 ALA N N 123.223 0.2 1 542 61 61 PRO HA H 4.185 0.04 1 543 61 61 PRO HB2 H 1.949 0.04 2 544 61 61 PRO HB3 H 2.333 0.04 2 545 61 61 PRO C C 178.649 0.4 1 546 61 61 PRO CA C 65.197 0.40 1 547 61 61 PRO CB C 32.188 0.40 1 548 62 62 GLU H H 8.278 0.04 1 549 62 62 GLU HA H 4.060 0.04 1 550 62 62 GLU HB2 H 1.982 0.04 2 551 62 62 GLU HB3 H 2.067 0.04 2 552 62 62 GLU C C 179.298 0.4 1 553 62 62 GLU CA C 59.651 0.40 1 554 62 62 GLU CB C 29.010 0.40 1 555 62 62 GLU N N 118.225 0.2 1 556 63 63 LYS H H 7.718 0.04 1 557 63 63 LYS HA H 4.065 0.04 1 558 63 63 LYS HB2 H 1.760 0.04 1 559 63 63 LYS HB3 H 1.760 0.04 1 560 63 63 LYS C C 178.353 0.4 1 561 63 63 LYS CA C 58.181 0.40 1 562 63 63 LYS CB C 32.166 0.40 1 563 63 63 LYS N N 118.683 0.2 1 564 64 64 ARG H H 8.057 0.04 1 565 64 64 ARG HA H 3.715 0.04 1 566 64 64 ARG HB2 H 1.799 0.04 2 567 64 64 ARG HB3 H 1.887 0.04 2 568 64 64 ARG C C 177.291 0.4 1 569 64 64 ARG CA C 59.275 0.40 1 570 64 64 ARG CB C 29.454 0.40 1 571 64 64 ARG N N 118.827 0.2 1 572 65 65 GLN H H 7.856 0.04 1 573 65 65 GLN HA H 4.088 0.04 1 574 65 65 GLN HB2 H 2.100 0.04 1 575 65 65 GLN HB3 H 2.100 0.04 1 576 65 65 GLN C C 178.443 0.4 1 577 65 65 GLN CA C 59.139 0.40 1 578 65 65 GLN CB C 28.392 0.40 1 579 65 65 GLN N N 116.482 0.2 1 580 66 66 VAL H H 7.195 0.04 1 581 66 66 VAL HA H 3.584 0.04 1 582 66 66 VAL HB H 2.174 0.04 1 583 66 66 VAL HG1 H 0.808 0.04 2 584 66 66 VAL HG2 H 1.049 0.04 2 585 66 66 VAL C C 177.911 0.4 1 586 66 66 VAL CA C 65.958 0.40 1 587 66 66 VAL CB C 31.900 0.40 1 588 66 66 VAL CG1 C 21.080 0.40 2 589 66 66 VAL CG2 C 22.670 0.40 2 590 66 66 VAL N N 118.868 0.2 1 591 67 67 ILE H H 7.554 0.04 1 592 67 67 ILE HA H 3.315 0.04 1 593 67 67 ILE HB H 1.735 0.04 1 594 67 67 ILE HG12 H 0.745 0.04 2 595 67 67 ILE HG13 H 1.752 0.04 2 596 67 67 ILE HG2 H 0.899 0.04 1 597 67 67 ILE HD1 H 0.661 0.04 1 598 67 67 ILE C C 177.205 0.4 1 599 67 67 ILE CA C 65.415 0.40 1 600 67 67 ILE CB C 37.984 0.40 1 601 67 67 ILE CG1 C 29.133 0.40 1 602 67 67 ILE CG2 C 18.919 0.40 1 603 67 67 ILE CD1 C 13.864 0.40 1 604 67 67 ILE N N 119.738 0.2 1 605 68 68 ASP H H 8.684 0.04 1 606 68 68 ASP HA H 4.285 0.04 1 607 68 68 ASP HB2 H 2.512 0.04 2 608 68 68 ASP HB3 H 2.661 0.04 2 609 68 68 ASP C C 179.403 0.4 1 610 68 68 ASP CA C 57.676 0.40 1 611 68 68 ASP CB C 39.891 0.40 1 612 68 68 ASP N N 120.300 0.2 1 613 69 69 LYS H H 7.507 0.04 1 614 69 69 LYS HA H 4.001 0.04 1 615 69 69 LYS HB2 H 1.856 0.04 1 616 69 69 LYS HB3 H 1.856 0.04 1 617 69 69 LYS C C 178.788 0.4 1 618 69 69 LYS CA C 58.659 0.40 1 619 69 69 LYS CB C 31.601 0.40 1 620 69 69 LYS N N 120.117 0.2 1 621 70 70 ILE H H 7.541 0.04 1 622 70 70 ILE HA H 2.739 0.04 1 623 70 70 ILE HB H 1.562 0.04 1 624 70 70 ILE HG12 H -0.296 0.04 2 625 70 70 ILE HG13 H 1.487 0.04 2 626 70 70 ILE HG2 H -0.081 0.04 1 627 70 70 ILE HD1 H 0.515 0.04 1 628 70 70 ILE C C 178.064 0.4 1 629 70 70 ILE CA C 66.198 0.40 1 630 70 70 ILE CB C 37.153 0.40 1 631 70 70 ILE CG1 C 29.118 0.40 1 632 70 70 ILE CG2 C 15.889 0.40 1 633 70 70 ILE CD1 C 14.251 0.40 1 634 70 70 ILE N N 121.512 0.2 1 635 71 71 LEU H H 8.371 0.04 1 636 71 71 LEU HA H 3.719 0.04 1 637 71 71 LEU HB2 H 1.784 0.04 1 638 71 71 LEU HB3 H 1.784 0.04 1 639 71 71 LEU HG H 1.574 0.04 1 640 71 71 LEU HD1 H 0.883 0.04 2 641 71 71 LEU HD2 H 0.941 0.04 2 642 71 71 LEU C C 178.799 0.4 1 643 71 71 LEU CA C 58.555 0.40 1 644 71 71 LEU CB C 41.637 0.40 1 645 71 71 LEU CG C 27.384 0.40 1 646 71 71 LEU CD1 C 25.577 0.40 2 647 71 71 LEU CD2 C 25.566 0.40 2 648 71 71 LEU N N 119.934 0.2 1 649 72 72 GLU H H 7.806 0.04 1 650 72 72 GLU HA H 3.901 0.04 1 651 72 72 GLU HB2 H 2.019 0.04 1 652 72 72 GLU HB3 H 2.019 0.04 1 653 72 72 GLU C C 179.601 0.4 1 654 72 72 GLU CA C 59.430 0.40 1 655 72 72 GLU CB C 29.547 0.40 1 656 72 72 GLU N N 119.405 0.2 1 657 73 73 ASP H H 7.760 0.04 1 658 73 73 ASP HA H 4.079 0.04 1 659 73 73 ASP HB2 H 2.950 0.04 1 660 73 73 ASP HB3 H 2.950 0.04 1 661 73 73 ASP C C 177.640 0.4 1 662 73 73 ASP CA C 56.738 0.40 1 663 73 73 ASP CB C 40.254 0.40 1 664 73 73 ASP N N 119.902 0.2 1 665 74 74 GLU H H 8.309 0.04 1 666 74 74 GLU HA H 3.625 0.04 1 667 74 74 GLU HB2 H 2.007 0.04 2 668 74 74 GLU HB3 H 2.143 0.04 2 669 74 74 GLU C C 178.450 0.4 1 670 74 74 GLU CA C 58.332 0.40 1 671 74 74 GLU CB C 27.974 0.40 1 672 74 74 GLU N N 118.436 0.2 1 673 75 75 GLU H H 7.944 0.04 1 674 75 75 GLU HA H 3.887 0.04 1 675 75 75 GLU HB2 H 1.945 0.04 1 676 75 75 GLU HB3 H 1.945 0.04 1 677 75 75 GLU C C 179.717 0.4 1 678 75 75 GLU CA C 59.637 0.40 1 679 75 75 GLU CB C 28.930 0.40 1 680 75 75 GLU N N 117.770 0.2 1 681 76 76 LYS H H 7.345 0.04 1 682 76 76 LYS HA H 3.692 0.04 1 683 76 76 LYS HB2 H 1.260 0.04 2 684 76 76 LYS HB3 H 1.519 0.04 2 685 76 76 LYS C C 177.277 0.4 1 686 76 76 LYS CA C 59.005 0.40 1 687 76 76 LYS CB C 30.912 0.40 1 688 76 76 LYS N N 120.646 0.2 1 689 77 77 HIS H H 7.794 0.04 1 690 77 77 HIS HA H 3.751 0.04 1 691 77 77 HIS HB2 H 2.465 0.04 2 692 77 77 HIS HB3 H 2.819 0.04 2 693 77 77 HIS C C 177.098 0.4 1 694 77 77 HIS CA C 56.733 0.40 1 695 77 77 HIS CB C 28.500 0.40 1 696 77 77 HIS N N 115.335 0.2 1 697 78 78 ILE H H 7.810 0.04 1 698 78 78 ILE HA H 3.663 0.04 1 699 78 78 ILE HB H 2.018 0.04 1 700 78 78 ILE HG12 H 1.111 0.04 2 701 78 78 ILE HG13 H 1.742 0.04 2 702 78 78 ILE HG2 H 0.903 0.04 1 703 78 78 ILE HD1 H 0.794 0.04 1 704 78 78 ILE C C 178.048 0.4 1 705 78 78 ILE CA C 65.197 0.40 1 706 78 78 ILE CB C 37.257 0.40 1 707 78 78 ILE CG1 C 29.674 0.40 1 708 78 78 ILE CG2 C 17.534 0.40 1 709 78 78 ILE CD1 C 12.684 0.40 1 710 78 78 ILE N N 117.928 0.2 1 711 79 79 GLU H H 7.505 0.04 1 712 79 79 GLU HA H 4.039 0.04 1 713 79 79 GLU HB2 H 2.180 0.04 1 714 79 79 GLU HB3 H 2.180 0.04 1 715 79 79 GLU C C 180.644 0.4 1 716 79 79 GLU CA C 59.705 0.40 1 717 79 79 GLU CB C 28.740 0.40 1 718 79 79 GLU N N 120.675 0.2 1 719 80 80 TRP H H 8.825 0.04 1 720 80 80 TRP HA H 4.703 0.04 1 721 80 80 TRP HB2 H 3.229 0.04 2 722 80 80 TRP HB3 H 3.680 0.04 2 723 80 80 TRP HD1 H 7.150 0.04 1 724 80 80 TRP HE1 H 10.198 0.04 1 725 80 80 TRP HE3 H 7.201 0.04 1 726 80 80 TRP HZ2 H 7.507 0.04 1 727 80 80 TRP HZ3 H 6.683 0.04 1 728 80 80 TRP HH2 H 7.306 0.04 1 729 80 80 TRP C C 180.166 0.4 1 730 80 80 TRP CA C 57.763 0.40 1 731 80 80 TRP CB C 29.371 0.40 1 732 80 80 TRP CD1 C 125.185 0.4 1 733 80 80 TRP CE3 C 119.418 0.4 1 734 80 80 TRP CZ2 C 114.974 0.4 1 735 80 80 TRP CZ3 C 121.475 0.4 1 736 80 80 TRP CH2 C 124.564 0.4 1 737 80 80 TRP N N 121.103 0.2 1 738 80 80 TRP NE1 N 128.627 0.2 1 739 81 81 LEU H H 8.556 0.04 1 740 81 81 LEU HA H 4.040 0.04 1 741 81 81 LEU HB2 H 1.420 0.04 2 742 81 81 LEU HB3 H 2.064 0.04 2 743 81 81 LEU HG H 1.978 0.04 1 744 81 81 LEU HD1 H 0.919 0.04 2 745 81 81 LEU HD2 H 0.964 0.04 2 746 81 81 LEU C C 179.063 0.4 1 747 81 81 LEU CA C 57.920 0.40 1 748 81 81 LEU CB C 42.070 0.40 1 749 81 81 LEU CG C 27.214 0.40 1 750 81 81 LEU CD1 C 26.219 0.40 2 751 81 81 LEU CD2 C 23.491 0.40 2 752 81 81 LEU N N 120.554 0.2 1 753 82 82 LYS H H 8.411 0.04 1 754 82 82 LYS C C 179.935 0.4 1 755 82 82 LYS N N 120.819 0.2 1 756 83 83 ALA HA H 4.199 0.04 1 757 83 83 ALA HB H 1.560 0.04 1 758 83 83 ALA C C 180.157 0.4 1 759 83 83 ALA CA C 54.786 0.40 1 760 83 83 ALA CB C 18.017 0.40 1 761 84 84 ALA H H 8.097 0.04 1 762 84 84 ALA HA H 4.212 0.04 1 763 84 84 ALA HB H 1.483 0.04 1 764 84 84 ALA C C 179.471 0.4 1 765 84 84 ALA CA C 54.187 0.40 1 766 84 84 ALA CB C 18.194 0.40 1 767 84 84 ALA N N 121.183 0.2 1 768 85 85 SER H H 8.030 0.04 1 769 85 85 SER HA H 4.050 0.04 1 770 85 85 SER HB2 H 3.948 0.04 1 771 85 85 SER HB3 H 3.948 0.04 1 772 85 85 SER C C 175.260 0.4 1 773 85 85 SER CA C 60.796 0.40 1 774 85 85 SER CB C 63.184 0.40 1 775 85 85 SER N N 112.571 0.2 1 776 86 86 LYS H H 7.405 0.04 1 777 86 86 LYS HA H 4.222 0.04 1 778 86 86 LYS HB2 H 1.861 0.04 1 779 86 86 LYS HB3 H 1.861 0.04 1 780 86 86 LYS C C 177.110 0.4 1 781 86 86 LYS CA C 57.378 0.40 1 782 86 86 LYS CB C 32.812 0.40 1 783 86 86 LYS N N 120.105 0.2 1 784 87 87 GLN H H 7.755 0.04 1 785 87 87 GLN HA H 4.301 0.04 1 786 87 87 GLN HB2 H 2.058 0.04 1 787 87 87 GLN HB3 H 2.058 0.04 1 788 87 87 GLN HE21 H 6.769 0.04 2 789 87 87 GLN HE22 H 7.424 0.04 2 790 87 87 GLN C C 176.342 0.4 1 791 87 87 GLN CA C 56.467 0.40 1 792 87 87 GLN CB C 29.699 0.40 1 793 87 87 GLN N N 117.202 0.2 1 794 87 87 GLN NE2 N 111.494 0.2 1 795 88 88 GLY H H 8.091 0.04 1 796 88 88 GLY HA2 H 3.862 0.04 1 797 88 88 GLY HA3 H 3.862 0.04 1 798 88 88 GLY C C 173.282 0.4 1 799 88 88 GLY CA C 46.292 0.40 1 800 88 88 GLY N N 108.067 0.2 1 801 89 89 ASN H H 8.115 0.04 1 802 89 89 ASN HA H 4.849 0.04 1 803 89 89 ASN HB2 H 2.865 0.04 1 804 89 89 ASN HB3 H 2.865 0.04 1 805 89 89 ASN C C 175.479 0.4 1 806 89 89 ASN CA C 52.138 0.40 1 807 89 89 ASN CB C 40.105 0.40 1 808 89 89 ASN N N 118.097 0.2 1 809 90 90 ALA H H 9.154 0.04 1 810 90 90 ALA HA H 4.043 0.04 1 811 90 90 ALA HB H 1.474 0.04 1 812 90 90 ALA C C 179.360 0.4 1 813 90 90 ALA CA C 55.908 0.40 1 814 90 90 ALA CB C 18.496 0.40 1 815 90 90 ALA N N 126.925 0.2 1 816 91 91 GLU H H 8.384 0.04 1 817 91 91 GLU HA H 4.046 0.04 1 818 91 91 GLU HB2 H 2.069 0.04 1 819 91 91 GLU HB3 H 2.069 0.04 1 820 91 91 GLU C C 179.422 0.4 1 821 91 91 GLU CA C 59.733 0.40 1 822 91 91 GLU CB C 29.055 0.40 1 823 91 91 GLU N N 119.760 0.2 1 824 92 92 GLN H H 8.263 0.04 1 825 92 92 GLN HA H 4.056 0.04 1 826 92 92 GLN HB2 H 2.005 0.04 2 827 92 92 GLN HB3 H 2.079 0.04 2 828 92 92 GLN HE21 H 6.633 0.04 2 829 92 92 GLN HE22 H 7.363 0.04 2 830 92 92 GLN C C 179.036 0.4 1 831 92 92 GLN CA C 58.233 0.40 1 832 92 92 GLN CB C 28.264 0.40 1 833 92 92 GLN N N 119.917 0.2 1 834 92 92 GLN NE2 N 110.623 0.2 1 835 93 93 PHE H H 8.316 0.04 1 836 93 93 PHE HA H 4.181 0.04 1 837 93 93 PHE HB2 H 3.001 0.04 2 838 93 93 PHE HB3 H 3.253 0.04 2 839 93 93 PHE HD1 H 6.998 0.04 3 840 93 93 PHE HD2 H 6.998 0.04 3 841 93 93 PHE C C 176.377 0.4 1 842 93 93 PHE CA C 61.234 0.40 1 843 93 93 PHE CB C 39.182 0.40 1 844 93 93 PHE CD1 C 131.455 0.4 3 845 93 93 PHE CD2 C 131.455 0.4 3 846 93 93 PHE N N 120.721 0.2 1 847 94 94 ALA H H 8.367 0.04 1 848 94 94 ALA HA H 3.552 0.04 1 849 94 94 ALA HB H 1.368 0.04 1 850 94 94 ALA C C 179.502 0.4 1 851 94 94 ALA CA C 55.609 0.40 1 852 94 94 ALA CB C 17.499 0.40 1 853 94 94 ALA N N 120.729 0.2 1 854 95 95 SER H H 7.650 0.04 1 855 95 95 SER HA H 4.042 0.04 1 856 95 95 SER HB2 H 3.824 0.04 2 857 95 95 SER HB3 H 3.848 0.04 2 858 95 95 SER C C 176.817 0.4 1 859 95 95 SER CA C 61.535 0.40 1 860 95 95 SER CB C 62.586 0.40 1 861 95 95 SER N N 112.424 0.2 1 862 96 96 LEU H H 7.742 0.04 1 863 96 96 LEU HA H 3.943 0.04 1 864 96 96 LEU HB2 H 1.622 0.04 2 865 96 96 LEU HB3 H 1.730 0.04 2 866 96 96 LEU HG H 1.502 0.04 1 867 96 96 LEU HD1 H 0.742 0.04 2 868 96 96 LEU HD2 H 0.801 0.04 2 869 96 96 LEU C C 178.657 0.4 1 870 96 96 LEU CA C 57.826 0.40 1 871 96 96 LEU CB C 41.568 0.40 1 872 96 96 LEU CG C 27.024 0.40 1 873 96 96 LEU CD1 C 25.425 0.40 2 874 96 96 LEU CD2 C 25.292 0.40 2 875 96 96 LEU N N 124.382 0.2 1 876 97 97 VAL H H 8.212 0.04 1 877 97 97 VAL HA H 3.098 0.04 1 878 97 97 VAL HB H 1.741 0.04 1 879 97 97 VAL HG1 H 0.237 0.04 2 880 97 97 VAL HG2 H 0.751 0.04 2 881 97 97 VAL C C 177.450 0.4 1 882 97 97 VAL CA C 66.958 0.40 1 883 97 97 VAL CB C 30.563 0.40 1 884 97 97 VAL CG1 C 23.729 0.40 2 885 97 97 VAL CG2 C 23.092 0.40 2 886 97 97 VAL N N 119.193 0.2 1 887 98 98 GLN H H 7.936 0.04 1 888 98 98 GLN HA H 3.877 0.04 1 889 98 98 GLN HB2 H 2.092 0.04 1 890 98 98 GLN HB3 H 2.092 0.04 1 891 98 98 GLN HE21 H 6.753 0.04 2 892 98 98 GLN HE22 H 7.168 0.04 2 893 98 98 GLN C C 178.208 0.4 1 894 98 98 GLN CA C 59.575 0.40 1 895 98 98 GLN CB C 28.094 0.40 1 896 98 98 GLN N N 118.641 0.2 1 897 98 98 GLN NE2 N 111.120 0.2 1 898 99 99 GLN H H 7.597 0.04 1 899 99 99 GLN HA H 3.934 0.04 1 900 99 99 GLN HB2 H 2.112 0.04 1 901 99 99 GLN HB3 H 2.112 0.04 1 902 99 99 GLN HE21 H 6.537 0.04 2 903 99 99 GLN HE22 H 7.127 0.04 2 904 99 99 GLN C C 178.522 0.4 1 905 99 99 GLN CA C 58.943 0.40 1 906 99 99 GLN CB C 28.505 0.40 1 907 99 99 GLN N N 120.077 0.2 1 908 99 99 GLN NE2 N 112.883 0.2 1 909 100 100 ILE H H 8.316 0.04 1 910 100 100 ILE HA H 2.938 0.04 1 911 100 100 ILE HB H 1.530 0.04 1 912 100 100 ILE HG12 H -0.209 0.04 2 913 100 100 ILE HG13 H 1.527 0.04 2 914 100 100 ILE HG2 H -0.019 0.04 1 915 100 100 ILE HD1 H 0.600 0.04 1 916 100 100 ILE C C 177.902 0.4 1 917 100 100 ILE CA C 66.476 0.40 1 918 100 100 ILE CB C 37.277 0.40 1 919 100 100 ILE CG1 C 29.637 0.40 1 920 100 100 ILE CG2 C 15.811 0.40 1 921 100 100 ILE CD1 C 13.630 0.40 1 922 100 100 ILE N N 121.442 0.2 1 923 101 101 LEU H H 8.511 0.04 1 924 101 101 LEU HA H 3.768 0.04 1 925 101 101 LEU HB2 H 1.600 0.04 2 926 101 101 LEU HB3 H 1.739 0.04 2 927 101 101 LEU HG H 1.507 0.04 1 928 101 101 LEU HD1 H 0.858 0.04 2 929 101 101 LEU HD2 H 0.974 0.04 2 930 101 101 LEU C C 178.942 0.4 1 931 101 101 LEU CA C 58.726 0.40 1 932 101 101 LEU CB C 41.967 0.40 1 933 101 101 LEU CG C 27.926 0.40 1 934 101 101 LEU CD1 C 26.061 0.40 2 935 101 101 LEU CD2 C 26.351 0.40 2 936 101 101 LEU N N 119.826 0.2 1 937 102 102 GLN H H 7.920 0.04 1 938 102 102 GLN HA H 4.007 0.04 1 939 102 102 GLN HB2 H 2.112 0.04 2 940 102 102 GLN HB3 H 2.198 0.04 2 941 102 102 GLN HE21 H 6.796 0.04 2 942 102 102 GLN HE22 H 7.357 0.04 2 943 102 102 GLN C C 179.159 0.4 1 944 102 102 GLN CA C 59.149 0.40 1 945 102 102 GLN CB C 28.213 0.40 1 946 102 102 GLN N N 118.983 0.2 1 947 102 102 GLN NE2 N 111.367 0.2 1 948 103 103 ASP H H 8.056 0.04 1 949 103 103 ASP HA H 4.234 0.04 1 950 103 103 ASP HB2 H 2.299 0.04 2 951 103 103 ASP HB3 H 3.196 0.04 2 952 103 103 ASP C C 177.848 0.4 1 953 103 103 ASP CA C 57.046 0.40 1 954 103 103 ASP CB C 40.095 0.40 1 955 103 103 ASP N N 120.775 0.2 1 956 104 104 GLU H H 8.428 0.04 1 957 104 104 GLU HA H 3.859 0.04 1 958 104 104 GLU HB2 H 2.223 0.04 2 959 104 104 GLU HB3 H 2.696 0.04 2 960 104 104 GLU C C 178.552 0.4 1 961 104 104 GLU CA C 58.235 0.40 1 962 104 104 GLU CB C 28.418 0.40 1 963 104 104 GLU N N 117.422 0.2 1 964 105 105 GLN H H 8.308 0.04 1 965 105 105 GLN HA H 3.933 0.04 1 966 105 105 GLN HB2 H 2.028 0.04 2 967 105 105 GLN HB3 H 2.172 0.04 2 968 105 105 GLN HE21 H 6.735 0.04 2 969 105 105 GLN HE22 H 7.443 0.04 2 970 105 105 GLN C C 178.742 0.4 1 971 105 105 GLN CA C 58.892 0.40 1 972 105 105 GLN CB C 27.859 0.40 1 973 105 105 GLN N N 118.035 0.2 1 974 105 105 GLN NE2 N 110.797 0.2 1 975 106 106 ARG H H 7.677 0.04 1 976 106 106 ARG HA H 4.099 0.04 1 977 106 106 ARG HB2 H 1.857 0.04 2 978 106 106 ARG HB3 H 1.947 0.04 2 979 106 106 ARG C C 178.863 0.4 1 980 106 106 ARG CA C 59.300 0.40 1 981 106 106 ARG CB C 29.278 0.40 1 982 106 106 ARG N N 120.318 0.2 1 983 107 107 HIS H H 8.000 0.04 1 984 107 107 HIS HA H 4.515 0.04 1 985 107 107 HIS HB2 H 2.878 0.04 2 986 107 107 HIS HB3 H 3.717 0.04 2 987 107 107 HIS C C 177.030 0.4 1 988 107 107 HIS CA C 56.817 0.40 1 989 107 107 HIS CB C 28.675 0.40 1 990 107 107 HIS N N 117.264 0.2 1 991 108 108 VAL H H 7.890 0.04 1 992 108 108 VAL HA H 3.414 0.04 1 993 108 108 VAL HB H 2.162 0.04 1 994 108 108 VAL HG1 H 0.860 0.04 2 995 108 108 VAL HG2 H 0.995 0.04 2 996 108 108 VAL C C 177.339 0.4 1 997 108 108 VAL CA C 67.275 0.40 1 998 108 108 VAL CB C 31.671 0.40 1 999 108 108 VAL CG1 C 21.149 0.40 2 1000 108 108 VAL CG2 C 23.385 0.40 2 1001 108 108 VAL N N 117.995 0.2 1 1002 109 109 GLU H H 7.661 0.04 1 1003 109 109 GLU HA H 3.997 0.04 1 1004 109 109 GLU HB2 H 2.045 0.04 2 1005 109 109 GLU HB3 H 2.190 0.04 2 1006 109 109 GLU C C 179.410 0.4 1 1007 109 109 GLU CA C 59.162 0.40 1 1008 109 109 GLU CB C 29.421 0.40 1 1009 109 109 GLU N N 118.249 0.2 1 1010 110 110 GLU H H 8.164 0.04 1 1011 110 110 GLU HA H 3.976 0.04 1 1012 110 110 GLU HB2 H 2.011 0.04 2 1013 110 110 GLU HB3 H 2.235 0.04 2 1014 110 110 GLU C C 179.240 0.4 1 1015 110 110 GLU CA C 59.056 0.40 1 1016 110 110 GLU CB C 29.585 0.40 1 1017 110 110 GLU N N 118.217 0.2 1 1018 111 111 ILE H H 8.154 0.04 1 1019 111 111 ILE HA H 3.641 0.04 1 1020 111 111 ILE HB H 1.936 0.04 1 1021 111 111 ILE HG12 H 0.990 0.04 2 1022 111 111 ILE HG13 H 1.720 0.04 2 1023 111 111 ILE HG2 H 0.857 0.04 1 1024 111 111 ILE HD1 H 0.694 0.04 1 1025 111 111 ILE C C 177.904 0.4 1 1026 111 111 ILE CA C 64.391 0.40 1 1027 111 111 ILE CB C 38.040 0.40 1 1028 111 111 ILE CG1 C 28.860 0.40 1 1029 111 111 ILE CG2 C 18.556 0.40 1 1030 111 111 ILE CD1 C 13.512 0.40 1 1031 111 111 ILE N N 118.812 0.2 1 1032 112 112 GLU H H 8.220 0.04 1 1033 112 112 GLU HA H 4.056 0.04 1 1034 112 112 GLU HB2 H 2.007 0.04 1 1035 112 112 GLU HB3 H 2.007 0.04 1 1036 112 112 GLU C C 177.614 0.4 1 1037 112 112 GLU CA C 58.262 0.40 1 1038 112 112 GLU CB C 29.981 0.40 1 1039 112 112 GLU N N 117.981 0.2 1 1040 113 113 LYS H H 7.472 0.04 1 1041 113 113 LYS HA H 4.124 0.04 1 1042 113 113 LYS HB2 H 1.853 0.04 1 1043 113 113 LYS HB3 H 1.853 0.04 1 1044 113 113 LYS C C 177.007 0.4 1 1045 113 113 LYS CA C 57.599 0.40 1 1046 113 113 LYS CB C 32.776 0.40 1 1047 113 113 LYS N N 118.591 0.2 1 1048 114 114 LYS H H 7.955 0.04 1 1049 114 114 LYS HA H 4.335 0.04 1 1050 114 114 LYS HB2 H 1.755 0.04 2 1051 114 114 LYS HB3 H 1.878 0.04 2 1052 114 114 LYS C C 175.373 0.4 1 1053 114 114 LYS CA C 55.703 0.40 1 1054 114 114 LYS CB C 32.768 0.40 1 1055 114 114 LYS N N 121.245 0.2 1 1056 115 115 ASN H H 7.806 0.04 1 1057 115 115 ASN HA H 4.403 0.04 1 1058 115 115 ASN HB2 H 2.622 0.04 2 1059 115 115 ASN HB3 H 2.715 0.04 2 1060 115 115 ASN HD21 H 6.710 0.04 2 1061 115 115 ASN HD22 H 7.479 0.04 2 1062 115 115 ASN C C 179.55 0.4 1 1063 115 115 ASN CA C 54.923 0.40 1 1064 115 115 ASN CB C 40.460 0.40 1 1065 115 115 ASN N N 124.878 0.2 1 1066 115 115 ASN ND2 N 112.343 0.2 1 stop_ save_