data_30024 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural basis for therapeutic inhibition of complement C5 ; _BMRB_accession_number 30024 _BMRB_flat_file_name bmr30024.str _Entry_type original _Submission_date 2016-02-25 _Accession_date 2016-02-25 _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 Sheppard D. . . 2 Lea S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 339 "13C chemical shifts" 203 "15N chemical shifts" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-05 update author 'update chemical shifts, etc.' 2016-07-13 original author 'original release' stop_ _Original_release_date 2016-08-05 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for therapeutic inhibition of complement C5. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27018802 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jore M. M. . 2 Johnson S. . . 3 Sheppard D. . . 4 Barber N. M. . 5 Li Y. I. . 6 Nunn M. A. . 7 Elmlund H. . . 8 Lea S. M. . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_volume 23 _Journal_issue 5 _Journal_ISSN 1545-9985 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 378 _Page_last 386 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name RaCI2 _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 entity_1 _Molecular_mass 7476.488 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; GPMEEANTTPISVKDQCANV TCRRTVDNRGKRHIDGCPPG CLCVLKGPDSKDNLDGTCYL LATTPKSTTT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 19 GLY 2 20 PRO 3 21 MET 4 22 GLU 5 23 GLU 6 24 ALA 7 25 ASN 8 26 THR 9 27 THR 10 28 PRO 11 29 ILE 12 30 SER 13 31 VAL 14 32 LYS 15 33 ASP 16 34 GLN 17 35 CYS 18 36 ALA 19 37 ASN 20 38 VAL 21 39 THR 22 40 CYS 23 41 ARG 24 42 ARG 25 43 THR 26 44 VAL 27 45 ASP 28 46 ASN 29 47 ARG 30 48 GLY 31 49 LYS 32 50 ARG 33 51 HIS 34 52 ILE 35 53 ASP 36 54 GLY 37 55 CYS 38 56 PRO 39 57 PRO 40 58 GLY 41 59 CYS 42 60 LEU 43 61 CYS 44 62 VAL 45 63 LEU 46 64 LYS 47 65 GLY 48 66 PRO 49 67 ASP 50 68 SER 51 69 LYS 52 70 ASP 53 71 ASN 54 72 LEU 55 73 ASP 56 74 GLY 57 75 THR 58 76 CYS 59 77 TYR 60 78 LEU 61 79 LEU 62 80 ALA 63 81 THR 64 82 THR 65 83 PRO 66 84 LYS 67 85 SER 68 86 THR 69 87 THR 70 88 THR 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 $entity_1 'mites & ticks' 34631 Eukaryota Metazoa Rhipicephalus appendiculatus 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' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '330 uM [U-100% 13C] [U-100% 15N] RaCI2, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 330 uM '[U-100% 13C] [U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CS-Rosetta _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_aliphatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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_CBCANH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_CC(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH' _Sample_label $sample_1 save_ save_3D_HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _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' 162.7 . mM pH 7.4 . pH pressure 1 . atm temperature 298 . 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 . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_ _Software_label $software_4 stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D CBCANH' '3D HNCO' '3D HCCH-TOCSY' '3D HNCA' '3D HN(CO)CA' '3D HBHA(CO)NH' '3D CC(CO)NH' stop_ loop_ _Sample_label $sample_1 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 19 1 GLY H H 7.700 . . 2 19 1 GLY HA2 H 3.775 . . 3 19 1 GLY HA3 H 4.146 . . 4 19 1 GLY CA C 44.097 . . 5 19 1 GLY N N 107.040 . . 6 20 2 PRO HA H 4.297 . . 7 20 2 PRO HB2 H 2.209 . . 8 20 2 PRO HB3 H 1.837 . . 9 20 2 PRO HG2 H 1.915 . . 10 20 2 PRO HG3 H 1.915 . . 11 20 2 PRO HD2 H 3.439 . . 12 20 2 PRO HD3 H 3.439 . . 13 20 2 PRO CA C 63.557 . . 14 20 2 PRO CB C 32.422 . . 15 20 2 PRO CG C 27.226 . . 16 20 2 PRO CD C 49.597 . . 17 21 3 MET H H 8.564 . . 18 21 3 MET HA H 4.282 . . 19 21 3 MET HB2 H 1.740 . . 20 21 3 MET HB3 H 1.740 . . 21 21 3 MET HG2 H 2.152 . . 22 21 3 MET HG3 H 2.152 . . 23 21 3 MET CA C 56.030 . . 24 21 3 MET CB C 32.373 . . 25 21 3 MET CG C 36.206 . . 26 21 3 MET N N 119.539 . . 27 22 4 GLU H H 8.211 . . 28 22 4 GLU HA H 4.271 . . 29 22 4 GLU HB2 H 1.850 . . 30 22 4 GLU HB3 H 1.850 . . 31 22 4 GLU HG2 H 2.409 . . 32 22 4 GLU HG3 H 2.409 . . 33 22 4 GLU CA C 56.064 . . 34 22 4 GLU CB C 30.113 . . 35 22 4 GLU CG C 41.530 . . 36 22 4 GLU N N 121.220 . . 37 23 5 GLU H H 8.182 . . 38 23 5 GLU HA H 4.126 . . 39 23 5 GLU HB2 H 1.854 . . 40 23 5 GLU HB3 H 1.854 . . 41 23 5 GLU HG2 H 2.120 . . 42 23 5 GLU HG3 H 2.120 . . 43 23 5 GLU CA C 57.064 . . 44 23 5 GLU CB C 30.404 . . 45 23 5 GLU CG C 36.230 . . 46 23 5 GLU N N 121.465 . . 47 24 6 ALA H H 8.133 . . 48 24 6 ALA HA H 4.176 . . 49 24 6 ALA HB H 1.221 . . 50 24 6 ALA CA C 52.591 . . 51 24 6 ALA CB C 18.780 . . 52 24 6 ALA N N 124.328 . . 53 25 7 ASN H H 8.269 . . 54 25 7 ASN HA H 4.657 . . 55 25 7 ASN HB2 H 2.698 . . 56 25 7 ASN HB3 H 2.610 . . 57 25 7 ASN CA C 52.980 . . 58 25 7 ASN CB C 38.822 . . 59 25 7 ASN N N 117.788 . . 60 26 8 THR H H 8.024 . . 61 26 8 THR HA H 4.259 . . 62 26 8 THR HG2 H 0.944 . . 63 26 8 THR CA C 61.560 . . 64 26 8 THR CB C 69.684 . . 65 26 8 THR CG2 C 21.840 . . 66 26 8 THR N N 114.056 . . 67 27 9 THR H H 8.113 . . 68 27 9 THR HA H 4.300 . . 69 27 9 THR HG2 H 1.100 . . 70 27 9 THR CA C 61.540 . . 71 27 9 THR CB C 69.685 . . 72 27 9 THR CG2 C 21.630 . . 73 27 9 THR N N 116.359 . . 74 28 10 PRO HA H 4.310 . . 75 28 10 PRO HB2 H 1.813 . . 76 28 10 PRO HB3 H 1.813 . . 77 28 10 PRO HG2 H 1.890 . . 78 28 10 PRO HG3 H 1.890 . . 79 28 10 PRO HD2 H 3.520 . . 80 28 10 PRO HD3 H 3.520 . . 81 28 10 PRO CA C 63.053 . . 82 28 10 PRO CB C 32.232 . . 83 28 10 PRO CG C 28.330 . . 84 28 10 PRO CD C 49.800 . . 85 29 11 ILE H H 8.169 . . 86 29 11 ILE HA H 4.015 . . 87 29 11 ILE HB H 1.699 . . 88 29 11 ILE HG12 H 1.357 . . 89 29 11 ILE HG13 H 1.357 . . 90 29 11 ILE HG2 H 1.072 . . 91 29 11 ILE CA C 61.918 . . 92 29 11 ILE CB C 38.865 . . 93 29 11 ILE CG1 C 27.278 . . 94 29 11 ILE CG2 C 17.347 . . 95 29 11 ILE CD1 C 13.029 . . 96 29 11 ILE N N 121.225 . . 97 30 12 SER H H 8.259 . . 98 30 12 SER HA H 4.385 . . 99 30 12 SER HB2 H 3.700 . . 100 30 12 SER HB3 H 3.700 . . 101 30 12 SER CA C 58.230 . . 102 30 12 SER CB C 64.021 . . 103 30 12 SER N N 119.932 . . 104 31 13 VAL H H 8.105 . . 105 31 13 VAL HA H 3.998 . . 106 31 13 VAL HB H 1.955 . . 107 31 13 VAL HG1 H 0.761 . . 108 31 13 VAL HG2 H 0.806 . . 109 31 13 VAL CA C 61.996 . . 110 31 13 VAL CB C 32.796 . . 111 31 13 VAL CG1 C 20.874 . . 112 31 13 VAL CG2 C 20.505 . . 113 31 13 VAL N N 122.463 . . 114 32 14 LYS H H 8.260 . . 115 32 14 LYS HA H 4.128 . . 116 32 14 LYS HB2 H 1.609 . . 117 32 14 LYS HB3 H 1.609 . . 118 32 14 LYS HG2 H 1.340 . . 119 32 14 LYS HG3 H 1.340 . . 120 32 14 LYS HD2 H 1.580 . . 121 32 14 LYS HD3 H 1.580 . . 122 32 14 LYS HE2 H 2.830 . . 123 32 14 LYS HE3 H 2.830 . . 124 32 14 LYS CA C 56.329 . . 125 32 14 LYS CB C 32.982 . . 126 32 14 LYS CG C 25.030 . . 127 32 14 LYS CD C 29.330 . . 128 32 14 LYS CE C 42.430 . . 129 32 14 LYS N N 125.130 . . 130 33 15 ASP H H 8.078 . . 131 33 15 ASP HA H 4.494 . . 132 33 15 ASP HB2 H 2.704 . . 133 33 15 ASP HB3 H 2.440 . . 134 33 15 ASP CA C 53.562 . . 135 33 15 ASP CB C 41.287 . . 136 33 15 ASP N N 121.458 . . 137 35 17 CYS H H 8.772 . . 138 35 17 CYS HA H 4.082 . . 139 35 17 CYS HB2 H 2.847 . . 140 35 17 CYS HB3 H 2.379 . . 141 35 17 CYS CA C 54.354 . . 142 35 17 CYS CB C 39.462 . . 143 35 17 CYS N N 118.951 . . 144 36 18 ALA H H 6.918 . . 145 36 18 ALA HA H 3.854 . . 146 36 18 ALA HB H 1.130 . . 147 36 18 ALA CA C 53.463 . . 148 36 18 ALA CB C 18.551 . . 149 36 18 ALA N N 118.852 . . 150 37 19 ASN H H 8.693 . . 151 37 19 ASN HA H 4.021 . . 152 37 19 ASN HB2 H 2.836 . . 153 37 19 ASN HB3 H 2.836 . . 154 37 19 ASN CA C 54.316 . . 155 37 19 ASN CB C 37.710 . . 156 37 19 ASN N N 113.851 . . 157 38 20 VAL H H 7.818 . . 158 38 20 VAL HA H 4.017 . . 159 38 20 VAL HB H 1.771 . . 160 38 20 VAL HG1 H 0.736 . . 161 38 20 VAL HG2 H 0.785 . . 162 38 20 VAL CA C 62.842 . . 163 38 20 VAL CB C 32.484 . . 164 38 20 VAL CG1 C 22.072 . . 165 38 20 VAL CG2 C 20.760 . . 166 38 20 VAL N N 122.369 . . 167 39 21 THR H H 8.101 . . 168 39 21 THR HA H 4.575 . . 169 39 21 THR HG2 H 1.106 . . 170 39 21 THR CA C 61.198 . . 171 39 21 THR CB C 70.688 . . 172 39 21 THR CG2 C 21.530 . . 173 39 21 THR N N 118.128 . . 174 40 22 CYS H H 7.645 . . 175 40 22 CYS HA H 5.087 . . 176 40 22 CYS HB2 H 3.549 . . 177 40 22 CYS HB3 H 2.699 . . 178 40 22 CYS CA C 54.465 . . 179 40 22 CYS CB C 52.719 . . 180 40 22 CYS N N 113.689 . . 181 41 23 ARG H H 8.715 . . 182 41 23 ARG HA H 4.982 . . 183 41 23 ARG HB2 H 1.830 . . 184 41 23 ARG HB3 H 1.698 . . 185 41 23 ARG HG2 H 1.478 . . 186 41 23 ARG HG3 H 1.392 . . 187 41 23 ARG HD2 H 2.964 . . 188 41 23 ARG HD3 H 2.964 . . 189 41 23 ARG CA C 55.325 . . 190 41 23 ARG CB C 33.309 . . 191 41 23 ARG CG C 27.030 . . 192 41 23 ARG CD C 42.230 . . 193 41 23 ARG N N 116.564 . . 194 42 24 ARG H H 9.152 . . 195 42 24 ARG HA H 5.458 . . 196 42 24 ARG HB2 H 1.472 . . 197 42 24 ARG HB3 H 1.472 . . 198 42 24 ARG HG2 H 1.937 . . 199 42 24 ARG HG3 H 1.937 . . 200 42 24 ARG HD2 H 2.940 . . 201 42 24 ARG HD3 H 2.940 . . 202 42 24 ARG CA C 54.500 . . 203 42 24 ARG CB C 33.704 . . 204 42 24 ARG CG C 33.930 . . 205 42 24 ARG CD C 43.230 . . 206 42 24 ARG N N 124.024 . . 207 43 25 THR H H 8.769 . . 208 43 25 THR HA H 4.768 . . 209 43 25 THR HG2 H 0.976 . . 210 43 25 THR CA C 59.586 . . 211 43 25 THR CB C 71.932 . . 212 43 25 THR CG2 C 22.030 . . 213 43 25 THR N N 117.415 . . 214 44 26 VAL H H 8.223 . . 215 44 26 VAL HA H 4.843 . . 216 44 26 VAL HB H 1.992 . . 217 44 26 VAL HG1 H 0.866 . . 218 44 26 VAL HG2 H 0.718 . . 219 44 26 VAL CA C 59.935 . . 220 44 26 VAL CB C 34.579 . . 221 44 26 VAL CG1 C 20.821 . . 222 44 26 VAL CG2 C 17.926 . . 223 44 26 VAL N N 117.994 . . 224 45 27 ASP H H 8.366 . . 225 45 27 ASP HA H 4.645 . . 226 45 27 ASP HB2 H 2.571 . . 227 45 27 ASP HB3 H 2.571 . . 228 45 27 ASP CA C 52.408 . . 229 45 27 ASP CB C 41.925 . . 230 45 27 ASP N N 125.646 . . 231 46 28 ASN H H 8.410 . . 232 46 28 ASN HA H 5.031 . . 233 46 28 ASN HB2 H 2.971 . . 234 46 28 ASN HB3 H 2.971 . . 235 46 28 ASN CA C 54.802 . . 236 46 28 ASN CB C 37.535 . . 237 46 28 ASN N N 115.466 . . 238 47 29 ARG H H 8.338 . . 239 47 29 ARG HA H 4.388 . . 240 47 29 ARG HB2 H 1.868 . . 241 47 29 ARG HB3 H 1.868 . . 242 47 29 ARG HG2 H 1.540 . . 243 47 29 ARG HG3 H 1.540 . . 244 47 29 ARG HD2 H 3.052 . . 245 47 29 ARG HD3 H 3.052 . . 246 47 29 ARG CA C 54.956 . . 247 47 29 ARG CB C 30.139 . . 248 47 29 ARG CG C 29.045 . . 249 47 29 ARG CD C 43.330 . . 250 47 29 ARG N N 119.093 . . 251 48 30 GLY H H 8.020 . . 252 48 30 GLY HA2 H 3.438 . . 253 48 30 GLY HA3 H 4.036 . . 254 48 30 GLY CA C 45.496 . . 255 48 30 GLY N N 108.336 . . 256 49 31 LYS H H 8.248 . . 257 49 31 LYS HA H 4.278 . . 258 49 31 LYS HB2 H 1.767 . . 259 49 31 LYS HB3 H 1.767 . . 260 49 31 LYS HG2 H 1.490 . . 261 49 31 LYS HG3 H 1.490 . . 262 49 31 LYS HD2 H 1.690 . . 263 49 31 LYS HD3 H 1.690 . . 264 49 31 LYS HE2 H 3.050 . . 265 49 31 LYS HE3 H 3.050 . . 266 49 31 LYS CA C 55.041 . . 267 49 31 LYS CB C 32.426 . . 268 49 31 LYS CG C 29.130 . . 269 49 31 LYS CD C 32.530 . . 270 49 31 LYS CE C 43.490 . . 271 49 31 LYS N N 122.311 . . 272 50 32 ARG H H 8.498 . . 273 50 32 ARG HA H 4.770 . . 274 50 32 ARG HB2 H 1.652 . . 275 50 32 ARG HB3 H 1.652 . . 276 50 32 ARG HG2 H 1.508 . . 277 50 32 ARG HG3 H 1.508 . . 278 50 32 ARG HD2 H 2.830 . . 279 50 32 ARG HD3 H 2.830 . . 280 50 32 ARG CA C 55.819 . . 281 50 32 ARG CB C 31.943 . . 282 50 32 ARG CG C 29.030 . . 283 50 32 ARG CD C 42.550 . . 284 50 32 ARG N N 123.630 . . 285 52 34 ILE H H 8.542 . . 286 52 34 ILE HA H 4.799 . . 287 52 34 ILE HB H 1.637 . . 288 52 34 ILE HG12 H 1.380 . . 289 52 34 ILE HG13 H 1.380 . . 290 52 34 ILE HG2 H 0.865 . . 291 52 34 ILE CA C 59.684 . . 292 52 34 ILE CB C 39.155 . . 293 52 34 ILE CG1 C 27.230 . . 294 52 34 ILE CG2 C 23.404 . . 295 52 34 ILE CD1 C 17.511 . . 296 52 34 ILE N N 124.799 . . 297 53 35 ASP H H 8.619 . . 298 53 35 ASP HA H 4.918 . . 299 53 35 ASP HB2 H 2.469 . . 300 53 35 ASP HB3 H 2.469 . . 301 53 35 ASP CA C 53.664 . . 302 53 35 ASP CB C 44.702 . . 303 53 35 ASP N N 125.547 . . 304 54 36 GLY H H 8.268 . . 305 54 36 GLY HA2 H 4.581 . . 306 54 36 GLY HA3 H 3.521 . . 307 54 36 GLY CA C 45.500 . . 308 54 36 GLY N N 107.371 . . 309 55 37 CYS H H 8.269 . . 310 55 37 CYS HA H 4.154 . . 311 55 37 CYS HB2 H 2.858 . . 312 55 37 CYS HB3 H 2.858 . . 313 55 37 CYS CA C 56.517 . . 314 55 37 CYS CB C 42.215 . . 315 55 37 CYS N N 123.300 . . 316 57 39 PRO HA H 4.222 . . 317 57 39 PRO HB2 H 1.866 . . 318 57 39 PRO HB3 H 1.866 . . 319 57 39 PRO HG2 H 1.778 . . 320 57 39 PRO HG3 H 1.778 . . 321 57 39 PRO HD2 H 4.221 . . 322 57 39 PRO HD3 H 4.221 . . 323 57 39 PRO CA C 63.612 . . 324 57 39 PRO CB C 31.604 . . 325 57 39 PRO CG C 29.430 . . 326 57 39 PRO CD C 56.010 . . 327 58 40 GLY H H 8.747 . . 328 58 40 GLY HA2 H 4.072 . . 329 58 40 GLY HA3 H 3.560 . . 330 58 40 GLY CA C 44.890 . . 331 58 40 GLY N N 110.227 . . 332 59 41 CYS H H 7.408 . . 333 59 41 CYS HA H 5.243 . . 334 59 41 CYS HB2 H 2.868 . . 335 59 41 CYS HB3 H 2.692 . . 336 59 41 CYS CA C 52.820 . . 337 59 41 CYS CB C 42.731 . . 338 59 41 CYS N N 116.140 . . 339 60 42 LEU H H 9.651 . . 340 60 42 LEU HA H 4.475 . . 341 60 42 LEU HB2 H 1.351 . . 342 60 42 LEU HB3 H 1.588 . . 343 60 42 LEU HG H 1.325 . . 344 60 42 LEU HD1 H 0.795 . . 345 60 42 LEU HD2 H 0.856 . . 346 60 42 LEU CA C 53.343 . . 347 60 42 LEU CB C 45.408 . . 348 60 42 LEU CG C 26.515 . . 349 60 42 LEU CD1 C 24.759 . . 350 60 42 LEU CD2 C 24.863 . . 351 60 42 LEU N N 124.957 . . 352 61 43 CYS H H 8.705 . . 353 61 43 CYS HA H 4.579 . . 354 61 43 CYS HB2 H 2.722 . . 355 61 43 CYS HB3 H 2.722 . . 356 61 43 CYS CA C 54.959 . . 357 61 43 CYS CB C 40.657 . . 358 61 43 CYS N N 123.597 . . 359 62 44 VAL H H 8.944 . . 360 62 44 VAL HA H 4.018 . . 361 62 44 VAL HB H 2.080 . . 362 62 44 VAL HG1 H 0.684 . . 363 62 44 VAL HG2 H 0.738 . . 364 62 44 VAL CA C 62.209 . . 365 62 44 VAL CB C 31.594 . . 366 62 44 VAL CG1 C 21.592 . . 367 62 44 VAL CG2 C 26.443 . . 368 62 44 VAL N N 132.956 . . 369 63 45 LEU H H 8.503 . . 370 63 45 LEU HA H 4.376 . . 371 63 45 LEU HB2 H 1.514 . . 372 63 45 LEU HB3 H 1.167 . . 373 63 45 LEU HG H 1.445 . . 374 63 45 LEU HD1 H 0.691 . . 375 63 45 LEU HD2 H 0.442 . . 376 63 45 LEU CA C 54.475 . . 377 63 45 LEU CB C 42.547 . . 378 63 45 LEU CG C 27.024 . . 379 63 45 LEU CD1 C 26.179 . . 380 63 45 LEU CD2 C 23.599 . . 381 63 45 LEU N N 129.990 . . 382 64 46 LYS H H 8.621 . . 383 64 46 LYS HA H 4.452 . . 384 64 46 LYS HB2 H 1.673 . . 385 64 46 LYS HB3 H 1.673 . . 386 64 46 LYS HG2 H 1.320 . . 387 64 46 LYS HG3 H 1.320 . . 388 64 46 LYS HD2 H 1.610 . . 389 64 46 LYS HD3 H 1.610 . . 390 64 46 LYS HE2 H 2.730 . . 391 64 46 LYS HE3 H 2.730 . . 392 64 46 LYS CA C 55.217 . . 393 64 46 LYS CB C 33.596 . . 394 64 46 LYS CG C 24.930 . . 395 64 46 LYS CD C 29.330 . . 396 64 46 LYS CE C 41.430 . . 397 64 46 LYS N N 122.860 . . 398 65 47 GLY H H 8.062 . . 399 65 47 GLY HA2 H 4.453 . . 400 65 47 GLY HA3 H 3.790 . . 401 65 47 GLY CA C 44.223 . . 402 65 47 GLY N N 111.038 . . 403 66 48 PRO HA H 4.325 . . 404 66 48 PRO HB2 H 2.119 . . 405 66 48 PRO HB3 H 1.874 . . 406 66 48 PRO HG2 H 1.693 . . 407 66 48 PRO HG3 H 1.693 . . 408 66 48 PRO HD2 H 3.490 . . 409 66 48 PRO HD3 H 3.490 . . 410 66 48 PRO CA C 62.434 . . 411 66 48 PRO CB C 32.104 . . 412 66 48 PRO CG C 32.530 . . 413 66 48 PRO CD C 49.930 . . 414 67 49 ASP H H 8.482 . . 415 67 49 ASP HA H 4.275 . . 416 67 49 ASP HB2 H 2.512 . . 417 67 49 ASP HB3 H 2.512 . . 418 67 49 ASP CA C 55.877 . . 419 67 49 ASP CB C 41.484 . . 420 67 49 ASP N N 120.724 . . 421 68 50 SER H H 7.628 . . 422 68 50 SER HA H 4.097 . . 423 68 50 SER HB2 H 3.721 . . 424 68 50 SER HB3 H 3.721 . . 425 68 50 SER CA C 58.367 . . 426 68 50 SER CB C 63.116 . . 427 68 50 SER N N 110.062 . . 428 69 51 LYS H H 7.612 . . 429 69 51 LYS HA H 4.193 . . 430 69 51 LYS HB2 H 1.565 . . 431 69 51 LYS HB3 H 1.565 . . 432 69 51 LYS HG2 H 1.400 . . 433 69 51 LYS HG3 H 1.400 . . 434 69 51 LYS HD2 H 1.620 . . 435 69 51 LYS HD3 H 1.620 . . 436 69 51 LYS HE2 H 2.840 . . 437 69 51 LYS HE3 H 2.840 . . 438 69 51 LYS CA C 55.725 . . 439 69 51 LYS CB C 32.982 . . 440 69 51 LYS CG C 26.180 . . 441 69 51 LYS CD C 33.210 . . 442 69 51 LYS CE C 42.330 . . 443 69 51 LYS N N 124.299 . . 444 70 52 ASP H H 7.844 . . 445 70 52 ASP HA H 5.100 . . 446 70 52 ASP HB2 H 2.500 . . 447 70 52 ASP HB3 H 2.500 . . 448 70 52 ASP CA C 52.462 . . 449 70 52 ASP CB C 42.731 . . 450 70 52 ASP N N 115.723 . . 451 71 53 ASN H H 8.362 . . 452 71 53 ASN HA H 5.075 . . 453 71 53 ASN HB2 H 2.589 . . 454 71 53 ASN HB3 H 2.589 . . 455 71 53 ASN CA C 52.553 . . 456 71 53 ASN CB C 38.303 . . 457 71 53 ASN N N 115.631 . . 458 72 54 LEU H H 7.717 . . 459 72 54 LEU HA H 4.556 . . 460 72 54 LEU HB2 H 1.493 . . 461 72 54 LEU HB3 H 1.385 . . 462 72 54 LEU HG H 1.428 . . 463 72 54 LEU HD1 H 0.606 . . 464 72 54 LEU HD2 H 0.822 . . 465 72 54 LEU CA C 53.743 . . 466 72 54 LEU CB C 47.530 . . 467 72 54 LEU CG C 26.878 . . 468 72 54 LEU CD1 C 25.775 . . 469 72 54 LEU CD2 C 23.483 . . 470 72 54 LEU N N 122.659 . . 471 73 55 ASP H H 8.539 . . 472 73 55 ASP HA H 5.112 . . 473 73 55 ASP HB2 H 2.589 . . 474 73 55 ASP HB3 H 2.589 . . 475 73 55 ASP CA C 53.679 . . 476 73 55 ASP CB C 43.503 . . 477 73 55 ASP N N 120.751 . . 478 74 56 GLY H H 8.365 . . 479 74 56 GLY HA2 H 4.570 . . 480 74 56 GLY HA3 H 3.812 . . 481 74 56 GLY CA C 46.096 . . 482 74 56 GLY N N 106.459 . . 483 75 57 THR H H 8.067 . . 484 75 57 THR HA H 4.689 . . 485 75 57 THR HG2 H 0.944 . . 486 75 57 THR CA C 61.514 . . 487 75 57 THR CB C 71.821 . . 488 75 57 THR CG2 C 21.930 . . 489 75 57 THR N N 114.905 . . 490 76 58 CYS H H 8.138 . . 491 76 58 CYS HA H 5.241 . . 492 76 58 CYS HB2 H 3.459 . . 493 76 58 CYS HB3 H 2.413 . . 494 76 58 CYS CA C 55.651 . . 495 76 58 CYS CB C 43.037 . . 496 76 58 CYS N N 122.638 . . 497 77 59 TYR H H 9.095 . . 498 77 59 TYR HA H 4.560 . . 499 77 59 TYR HB2 H 2.827 . . 500 77 59 TYR HB3 H 2.588 . . 501 77 59 TYR CA C 56.907 . . 502 77 59 TYR CB C 43.173 . . 503 77 59 TYR N N 119.629 . . 504 78 60 LEU H H 8.830 . . 505 78 60 LEU HA H 4.402 . . 506 78 60 LEU HB2 H 1.459 . . 507 78 60 LEU HB3 H 1.459 . . 508 78 60 LEU HG H 1.600 . . 509 78 60 LEU HD1 H 0.758 . . 510 78 60 LEU HD2 H 0.808 . . 511 78 60 LEU CA C 56.313 . . 512 78 60 LEU CB C 42.450 . . 513 78 60 LEU CG C 29.430 . . 514 78 60 LEU CD1 C 24.759 . . 515 78 60 LEU CD2 C 24.863 . . 516 78 60 LEU N N 125.785 . . 517 79 61 LEU H H 7.772 . . 518 79 61 LEU HA H 4.115 . . 519 79 61 LEU HB2 H 1.385 . . 520 79 61 LEU HB3 H 1.385 . . 521 79 61 LEU HG H 1.350 . . 522 79 61 LEU HD1 H 0.740 . . 523 79 61 LEU HD2 H 0.715 . . 524 79 61 LEU CA C 55.482 . . 525 79 61 LEU CB C 42.737 . . 526 79 61 LEU CG C 27.230 . . 527 79 61 LEU CD1 C 24.630 . . 528 79 61 LEU CD2 C 24.630 . . 529 79 61 LEU N N 126.191 . . 530 80 62 ALA H H 8.306 . . 531 80 62 ALA HA H 4.223 . . 532 80 62 ALA HB H 1.302 . . 533 80 62 ALA CA C 52.432 . . 534 80 62 ALA CB C 19.228 . . 535 80 62 ALA N N 124.886 . . 536 81 63 THR H H 7.926 . . 537 81 63 THR HA H 4.250 . . 538 81 63 THR HG2 H 1.040 . . 539 81 63 THR CA C 61.221 . . 540 81 63 THR CB C 69.703 . . 541 81 63 THR CG2 C 21.780 . . 542 81 63 THR N N 112.586 . . 543 82 64 THR H H 8.127 . . 544 82 64 THR HA H 4.435 . . 545 82 64 THR HG2 H 1.104 . . 546 82 64 THR CA C 60.030 . . 547 82 64 THR CB C 69.630 . . 548 82 64 THR CG2 C 21.530 . . 549 82 64 THR N N 119.673 . . 550 83 65 PRO HA H 4.280 . . 551 83 65 PRO HB2 H 2.159 . . 552 83 65 PRO HB3 H 1.783 . . 553 83 65 PRO HG2 H 1.930 . . 554 83 65 PRO HG3 H 1.930 . . 555 83 65 PRO HD2 H 3.678 . . 556 83 65 PRO HD3 H 3.678 . . 557 83 65 PRO CA C 63.013 . . 558 83 65 PRO CB C 32.265 . . 559 83 65 PRO CG C 29.930 . . 560 83 65 PRO CD C 51.130 . . 561 84 66 LYS H H 8.349 . . 562 84 66 LYS HA H 4.154 . . 563 84 66 LYS HB2 H 1.670 . . 564 84 66 LYS HB3 H 1.670 . . 565 84 66 LYS HG2 H 1.318 . . 566 84 66 LYS HG3 H 1.318 . . 567 84 66 LYS HD2 H 1.542 . . 568 84 66 LYS HD3 H 1.542 . . 569 84 66 LYS HE2 H 2.880 . . 570 84 66 LYS HE3 H 2.880 . . 571 84 66 LYS CA C 56.242 . . 572 84 66 LYS CB C 33.030 . . 573 84 66 LYS CG C 24.819 . . 574 84 66 LYS CD C 28.930 . . 575 84 66 LYS CE C 42.230 . . 576 84 66 LYS N N 121.982 . . 577 85 67 SER H H 8.324 . . 578 85 67 SER HA H 4.500 . . 579 85 67 SER HB2 H 3.762 . . 580 85 67 SER HB3 H 3.762 . . 581 85 67 SER CA C 58.098 . . 582 85 67 SER CB C 64.031 . . 583 85 67 SER N N 117.259 . . 584 86 68 THR H H 8.179 . . 585 86 68 THR HA H 4.086 . . 586 86 68 THR HG2 H 1.100 . . 587 86 68 THR CA C 61.829 . . 588 86 68 THR CB C 69.685 . . 589 86 68 THR CG2 C 21.930 . . 590 86 68 THR N N 115.614 . . 591 87 69 THR H H 8.019 . . 592 87 69 THR HA H 4.662 . . 593 87 69 THR HG2 H 1.116 . . 594 87 69 THR CA C 61.387 . . 595 87 69 THR CB C 69.630 . . 596 87 69 THR CG2 C 21.530 . . 597 87 69 THR N N 118.956 . . 598 88 70 THR H H 7.738 . . 599 88 70 THR HA H 4.253 . . 600 88 70 THR HG2 H 1.080 . . 601 88 70 THR CA C 61.650 . . 602 88 70 THR CB C 69.720 . . 603 88 70 THR CG2 C 21.730 . . 604 88 70 THR N N 121.419 . . stop_ save_