data_25853 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignments and Structure Determination for spider toxin, U33-theraphotoxin-Cg1c ; _BMRB_accession_number 25853 _BMRB_flat_file_name bmr25853.str _Entry_type original _Submission_date 2015-10-20 _Accession_date 2015-10-20 _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 Chin Yanni K.-Y. . 2 Pineda Sandy S. . 3 Mobli Mehdi . . 4 King Glenn F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 436 "13C chemical shifts" 290 "15N chemical shifts" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-25 original BMRB . stop_ _Original_release_date 2016-08-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Single-gene recruitment underlies venom complexity in the Australian Funnel-web spider Hadronyche infensa ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pineda Sandy S. . 2 Chin Yanni K.-Y. . 3 Senff Sebastian . . 4 Mobli Mehdi . . 5 Escoubas Pierre . . 6 Nicholson Graham . . 7 Kass Quentin . . 8 Fry Bryan G. . 9 Mattick John S. . 10 King Glenn F. . stop_ _Journal_abbreviation 'Nature Commun.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'spider toxin, U33-theraphotoxin-Cg1c' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8143.186 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; SVTCGGKQCKPNSCCVQNSH GKGKDSPRCHPLGKLNNPCE VEPNENGIYSQHCPCGEGLS CTKVGEPNKLRCQEES ; loop_ _Residue_seq_code _Residue_label 1 SER 2 VAL 3 THR 4 CYS 5 GLY 6 GLY 7 LYS 8 GLN 9 CYS 10 LYS 11 PRO 12 ASN 13 SER 14 CYS 15 CYS 16 VAL 17 GLN 18 ASN 19 SER 20 HIS 21 GLY 22 LYS 23 GLY 24 LYS 25 ASP 26 SER 27 PRO 28 ARG 29 CYS 30 HIS 31 PRO 32 LEU 33 GLY 34 LYS 35 LEU 36 ASN 37 ASN 38 PRO 39 CYS 40 GLU 41 VAL 42 GLU 43 PRO 44 ASN 45 GLU 46 ASN 47 GLY 48 ILE 49 TYR 50 SER 51 GLN 52 HIS 53 CYS 54 PRO 55 CYS 56 GLY 57 GLU 58 GLY 59 LEU 60 SER 61 CYS 62 THR 63 LYS 64 VAL 65 GLY 66 GLU 67 PRO 68 ASN 69 LYS 70 LEU 71 ARG 72 CYS 73 GLN 74 GLU 75 GLU 76 SER 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 'Chilobrachys guangxiensis' 278060 Eukaryota Metazoa Chilobrachys guangxiensis 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 'recombinant technology' . Escherichia coli BL21 'pLICC vector' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Cg1c _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 300 uM '[U-99% 13C; U-99% 15N]' D2O 5 % 'natural abundance' DSS 10 uM 'natural abundance' H2O 95 % 'natural abundance' 'sodium azide' 5 % 'natural abundance' MES 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'Dihedral angle prediction' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_Rowland_NMR_Toolkit _Saveframe_category software _Name Rowland_NMR_Toolkit _Version . loop_ _Vendor _Address _Electronic_address 'Hoch JC' . . stop_ loop_ _Task 'processing NUS data' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II+' _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Cg1c save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $Cg1c save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $Cg1c save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $Cg1c save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $Cg1c save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $Cg1c save_ save_3D_1H-13C_NOESY_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $Cg1c save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $Cg1c save_ save_4D_HCC(CO)NH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCC(CO)NH-TOCSY' _Sample_label $Cg1c save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6 . pH pressure 1 . atm temperature 298 . 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 CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D HBHA(CO)NH' '4D HCC(CO)NH-TOCSY' stop_ loop_ _Sample_label $Cg1c stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 SER HA H 4.179 0.02 1 2 1 1 SER HB2 H 3.958 0.02 2 3 1 1 SER HB3 H 3.870 0.02 2 4 1 1 SER C C 171.024 0.3 1 5 1 1 SER CA C 57.550 0.3 1 6 1 1 SER CB C 63.549 0.3 1 7 2 2 VAL H H 8.624 0.02 1 8 2 2 VAL HA H 4.295 0.02 1 9 2 2 VAL HB H 1.940 0.02 1 10 2 2 VAL HG1 H 0.973 0.02 2 11 2 2 VAL HG2 H 0.900 0.02 2 12 2 2 VAL C C 174.704 0.3 1 13 2 2 VAL CA C 62.162 0.3 1 14 2 2 VAL CB C 33.868 0.3 1 15 2 2 VAL CG1 C 21.047 0.3 2 16 2 2 VAL CG2 C 21.454 0.3 2 17 2 2 VAL N N 121.677 0.2 1 18 3 3 THR H H 8.231 0.02 1 19 3 3 THR HA H 4.795 0.02 1 20 3 3 THR HB H 3.833 0.02 1 21 3 3 THR HG2 H 0.978 0.02 1 22 3 3 THR CA C 61.046 0.3 1 23 3 3 THR CB C 70.494 0.3 1 24 3 3 THR CG2 C 21.098 0.3 1 25 3 3 THR N N 119.822 0.2 1 26 4 4 CYS H H 8.892 0.02 1 27 4 4 CYS HA H 4.966 0.02 1 28 4 4 CYS HB2 H 2.721 0.02 2 29 4 4 CYS HB3 H 2.721 0.02 2 30 4 4 CYS C C 175.697 0.3 1 31 4 4 CYS CA C 52.870 0.3 1 32 4 4 CYS CB C 38.872 0.3 1 33 4 4 CYS N N 122.836 0.2 1 34 5 5 GLY H H 9.717 0.02 1 35 5 5 GLY HA2 H 3.963 0.02 2 36 5 5 GLY HA3 H 3.845 0.02 2 37 5 5 GLY C C 175.371 0.3 1 38 5 5 GLY CA C 47.335 0.3 1 39 5 5 GLY N N 118.846 0.2 1 40 6 6 GLY H H 8.486 0.02 1 41 6 6 GLY HA2 H 4.189 0.02 2 42 6 6 GLY HA3 H 3.574 0.02 2 43 6 6 GLY C C 173.435 0.3 1 44 6 6 GLY CA C 44.893 0.3 1 45 6 6 GLY N N 105.079 0.2 1 46 7 7 LYS H H 7.443 0.02 1 47 7 7 LYS HA H 4.595 0.02 1 48 7 7 LYS HB2 H 1.818 0.02 2 49 7 7 LYS HB3 H 1.818 0.02 2 50 7 7 LYS HG2 H 1.400 0.02 2 51 7 7 LYS HG3 H 1.400 0.02 2 52 7 7 LYS HD2 H 1.697 0.02 2 53 7 7 LYS HD3 H 1.697 0.02 2 54 7 7 LYS HE2 H 3.041 0.02 2 55 7 7 LYS HE3 H 3.041 0.02 2 56 7 7 LYS C C 174.892 0.3 1 57 7 7 LYS CA C 54.257 0.3 1 58 7 7 LYS CB C 34.235 0.3 1 59 7 7 LYS CG C 24.560 0.3 1 60 7 7 LYS CD C 28.695 0.3 1 61 7 7 LYS CE C 42.339 0.3 1 62 7 7 LYS N N 119.945 0.2 1 63 8 8 GLN H H 8.640 0.02 1 64 8 8 GLN HA H 4.425 0.02 1 65 8 8 GLN HB2 H 1.971 0.02 2 66 8 8 GLN HB3 H 1.971 0.02 2 67 8 8 GLN HG2 H 2.333 0.02 2 68 8 8 GLN HG3 H 2.301 0.02 2 69 8 8 GLN HE21 H 6.781 0.02 2 70 8 8 GLN HE22 H 7.520 0.02 2 71 8 8 GLN C C 176.520 0.3 1 72 8 8 GLN CA C 55.891 0.3 1 73 8 8 GLN CB C 29.176 0.3 1 74 8 8 GLN CG C 33.979 0.3 1 75 8 8 GLN N N 122.168 0.2 1 76 8 8 GLN NE2 N 112.742 0.2 1 77 9 9 CYS H H 8.758 0.02 1 78 9 9 CYS HA H 4.948 0.02 1 79 9 9 CYS HB2 H 3.436 0.02 2 80 9 9 CYS HB3 H 2.544 0.02 2 81 9 9 CYS C C 176.331 0.3 1 82 9 9 CYS CA C 52.336 0.3 1 83 9 9 CYS CB C 36.773 0.3 1 84 9 9 CYS N N 124.437 0.2 1 85 10 10 LYS H H 8.878 0.02 1 86 10 10 LYS HA H 4.419 0.02 1 87 10 10 LYS HB2 H 1.913 0.02 2 88 10 10 LYS HB3 H 1.638 0.02 2 89 10 10 LYS HG2 H 1.633 0.02 2 90 10 10 LYS HG3 H 1.535 0.02 2 91 10 10 LYS HD2 H 1.741 0.02 2 92 10 10 LYS HD3 H 1.741 0.02 2 93 10 10 LYS HE2 H 3.018 0.02 2 94 10 10 LYS HE3 H 3.018 0.02 2 95 10 10 LYS CA C 55.861 0.3 1 96 10 10 LYS CB C 30.876 0.3 1 97 10 10 LYS CG C 25.266 0.3 1 98 10 10 LYS CD C 28.851 0.3 1 99 10 10 LYS CE C 42.152 0.3 1 100 10 10 LYS N N 122.375 0.2 1 101 11 11 PRO HA H 4.346 0.02 1 102 11 11 PRO HB2 H 2.369 0.02 2 103 11 11 PRO HB3 H 1.767 0.02 2 104 11 11 PRO HG2 H 2.092 0.02 2 105 11 11 PRO HG3 H 2.010 0.02 2 106 11 11 PRO HD2 H 3.557 0.02 2 107 11 11 PRO HD3 H 3.836 0.02 2 108 11 11 PRO C C 175.600 0.3 1 109 11 11 PRO CA C 64.060 0.3 1 110 11 11 PRO CB C 32.059 0.3 1 111 11 11 PRO CG C 27.922 0.3 1 112 11 11 PRO CD C 50.479 0.3 1 113 12 12 ASN H H 8.740 0.02 1 114 12 12 ASN HA H 4.375 0.02 1 115 12 12 ASN HB2 H 3.096 0.02 2 116 12 12 ASN HB3 H 2.841 0.02 2 117 12 12 ASN HD21 H 7.556 0.02 2 118 12 12 ASN HD22 H 6.995 0.02 2 119 12 12 ASN C C 174.843 0.3 1 120 12 12 ASN CA C 54.064 0.3 1 121 12 12 ASN CB C 36.825 0.3 1 122 12 12 ASN N N 116.452 0.2 1 123 12 12 ASN ND2 N 113.965 0.2 1 124 13 13 SER H H 7.941 0.02 1 125 13 13 SER HA H 5.534 0.02 1 126 13 13 SER HB2 H 3.873 0.02 2 127 13 13 SER HB3 H 3.499 0.02 2 128 13 13 SER C C 171.947 0.3 1 129 13 13 SER CA C 58.262 0.3 1 130 13 13 SER CB C 67.397 0.3 1 131 13 13 SER N N 114.112 0.2 1 132 14 14 CYS H H 9.868 0.02 1 133 14 14 CYS HA H 5.126 0.02 1 134 14 14 CYS HB2 H 3.375 0.02 2 135 14 14 CYS HB3 H 2.694 0.02 2 136 14 14 CYS CA C 56.032 0.3 1 137 14 14 CYS CB C 42.371 0.3 1 138 14 14 CYS N N 120.894 0.2 1 139 15 15 CYS H H 8.957 0.02 1 140 15 15 CYS HA H 5.528 0.02 1 141 15 15 CYS HB2 H 2.792 0.02 2 142 15 15 CYS HB3 H 2.931 0.02 2 143 15 15 CYS CB C 38.295 0.3 1 144 15 15 CYS N N 118.121 0.2 1 145 16 16 VAL H H 8.926 0.02 1 146 16 16 VAL HA H 4.854 0.02 1 147 16 16 VAL HB H 1.533 0.02 1 148 16 16 VAL HG1 H 0.497 0.02 2 149 16 16 VAL HG2 H 0.342 0.02 2 150 16 16 VAL C C 175.555 0.3 1 151 16 16 VAL CA C 58.847 0.3 1 152 16 16 VAL CB C 34.657 0.3 1 153 16 16 VAL CG1 C 19.895 0.3 2 154 16 16 VAL CG2 C 20.883 0.3 2 155 16 16 VAL N N 120.961 0.2 1 156 17 17 GLN H H 8.310 0.02 1 157 17 17 GLN HA H 4.150 0.02 1 158 17 17 GLN HB2 H 2.032 0.02 2 159 17 17 GLN HB3 H 1.946 0.02 2 160 17 17 GLN HG2 H 2.291 0.02 2 161 17 17 GLN HG3 H 2.239 0.02 2 162 17 17 GLN HE21 H 7.506 0.02 2 163 17 17 GLN HE22 H 6.705 0.02 2 164 17 17 GLN C C 174.889 0.3 1 165 17 17 GLN CA C 56.677 0.3 1 166 17 17 GLN CB C 30.632 0.3 1 167 17 17 GLN CG C 33.303 0.3 1 168 17 17 GLN N N 121.824 0.2 1 169 17 17 GLN NE2 N 111.014 0.2 1 170 18 18 ASN H H 8.668 0.02 1 171 18 18 ASN HA H 4.677 0.02 1 172 18 18 ASN HB2 H 2.863 0.02 2 173 18 18 ASN HB3 H 2.660 0.02 2 174 18 18 ASN HD21 H 7.640 0.02 2 175 18 18 ASN HD22 H 6.917 0.02 2 176 18 18 ASN C C 175.315 0.3 1 177 18 18 ASN CA C 53.349 0.3 1 178 18 18 ASN CB C 39.089 0.3 1 179 18 18 ASN N N 120.596 0.2 1 180 18 18 ASN ND2 N 112.627 0.2 1 181 19 19 SER H H 8.444 0.02 1 182 19 19 SER HA H 4.374 0.02 1 183 19 19 SER HB2 H 3.787 0.02 2 184 19 19 SER HB3 H 3.748 0.02 2 185 19 19 SER C C 174.661 0.3 1 186 19 19 SER CA C 58.809 0.3 1 187 19 19 SER CB C 63.800 0.3 1 188 19 19 SER N N 116.881 0.2 1 189 20 20 HIS H H 8.506 0.02 1 190 20 20 HIS HA H 4.688 0.02 1 191 20 20 HIS HB2 H 3.277 0.02 2 192 20 20 HIS HB3 H 3.099 0.02 2 193 20 20 HIS HD2 H 7.166 0.02 1 194 20 20 HIS HE1 H 8.285 0.02 1 195 20 20 HIS C C 175.089 0.3 1 196 20 20 HIS CA C 55.800 0.3 1 197 20 20 HIS CB C 29.470 0.3 1 198 20 20 HIS CD2 C 120.025 0.3 1 199 20 20 HIS CE1 C 137.085 0.3 1 200 20 20 HIS N N 120.164 0.2 1 201 21 21 GLY H H 8.294 0.02 1 202 21 21 GLY HA2 H 3.994 0.02 2 203 21 21 GLY HA3 H 3.870 0.02 2 204 21 21 GLY C C 174.060 0.3 1 205 21 21 GLY CA C 45.429 0.3 1 206 21 21 GLY N N 109.894 0.2 1 207 22 22 LYS H H 8.325 0.02 1 208 22 22 LYS HA H 4.308 0.02 1 209 22 22 LYS HB2 H 1.878 0.02 2 210 22 22 LYS HB3 H 1.739 0.02 2 211 22 22 LYS HG2 H 1.439 0.02 2 212 22 22 LYS HG3 H 1.359 0.02 2 213 22 22 LYS HD2 H 1.664 0.02 2 214 22 22 LYS HD3 H 1.664 0.02 2 215 22 22 LYS HE2 H 2.977 0.02 2 216 22 22 LYS HE3 H 2.977 0.02 2 217 22 22 LYS C C 177.137 0.3 1 218 22 22 LYS CA C 56.371 0.3 1 219 22 22 LYS CB C 32.558 0.3 1 220 22 22 LYS CG C 24.623 0.3 1 221 22 22 LYS CD C 28.970 0.3 1 222 22 22 LYS CE C 42.109 0.3 1 223 22 22 LYS N N 120.838 0.2 1 224 23 23 GLY H H 8.400 0.02 1 225 23 23 GLY HA2 H 3.975 0.02 2 226 23 23 GLY HA3 H 3.926 0.02 2 227 23 23 GLY C C 173.966 0.3 1 228 23 23 GLY CA C 45.213 0.3 1 229 23 23 GLY N N 110.032 0.2 1 230 24 24 LYS H H 8.150 0.02 1 231 24 24 LYS HA H 4.360 0.02 1 232 24 24 LYS HB2 H 1.799 0.02 2 233 24 24 LYS HB3 H 1.679 0.02 2 234 24 24 LYS HG2 H 1.356 0.02 2 235 24 24 LYS HG3 H 1.356 0.02 2 236 24 24 LYS HD2 H 1.624 0.02 2 237 24 24 LYS HD3 H 1.624 0.02 2 238 24 24 LYS HE2 H 2.963 0.02 2 239 24 24 LYS HE3 H 2.963 0.02 2 240 24 24 LYS C C 176.125 0.3 1 241 24 24 LYS CA C 56.047 0.3 1 242 24 24 LYS CB C 32.997 0.3 1 243 24 24 LYS CG C 24.612 0.3 1 244 24 24 LYS CD C 29.339 0.3 1 245 24 24 LYS CE C 42.110 0.3 1 246 24 24 LYS N N 120.590 0.2 1 247 25 25 ASP H H 8.348 0.02 1 248 25 25 ASP HA H 4.689 0.02 1 249 25 25 ASP HB2 H 2.721 0.02 2 250 25 25 ASP HB3 H 2.617 0.02 2 251 25 25 ASP C C 175.782 0.3 1 252 25 25 ASP CA C 54.024 0.3 1 253 25 25 ASP CB C 41.872 0.3 1 254 25 25 ASP N N 121.857 0.2 1 255 26 26 SER H H 8.332 0.02 1 256 26 26 SER HA H 4.754 0.02 1 257 26 26 SER HB2 H 3.885 0.02 2 258 26 26 SER HB3 H 3.783 0.02 2 259 26 26 SER CA C 56.681 0.3 1 260 26 26 SER CB C 63.435 0.3 1 261 26 26 SER N N 116.768 0.2 1 262 27 27 PRO HA H 4.758 0.02 1 263 27 27 PRO HB2 H 2.068 0.02 2 264 27 27 PRO HB3 H 1.727 0.02 2 265 27 27 PRO HG2 H 1.978 0.02 2 266 27 27 PRO HG3 H 1.924 0.02 2 267 27 27 PRO HD2 H 3.812 0.02 2 268 27 27 PRO HD3 H 3.553 0.02 2 269 27 27 PRO C C 175.545 0.3 1 270 27 27 PRO CA C 63.071 0.3 1 271 27 27 PRO CB C 32.542 0.3 1 272 27 27 PRO CG C 27.780 0.3 1 273 27 27 PRO CD C 50.634 0.3 1 274 28 28 ARG H H 8.981 0.02 1 275 28 28 ARG HA H 4.750 0.02 1 276 28 28 ARG HB2 H 1.812 0.02 2 277 28 28 ARG HB3 H 1.725 0.02 2 278 28 28 ARG HG2 H 1.646 0.02 2 279 28 28 ARG HG3 H 1.601 0.02 2 280 28 28 ARG HD2 H 3.200 0.02 2 281 28 28 ARG HD3 H 3.200 0.02 2 282 28 28 ARG C C 175.084 0.3 1 283 28 28 ARG CA C 54.233 0.3 1 284 28 28 ARG CB C 34.066 0.3 1 285 28 28 ARG CG C 26.726 0.3 1 286 28 28 ARG CD C 43.529 0.3 1 287 28 28 ARG N N 119.387 0.2 1 288 29 29 CYS H H 8.552 0.02 1 289 29 29 CYS HA H 5.105 0.02 1 290 29 29 CYS HB2 H 2.965 0.02 2 291 29 29 CYS HB3 H 2.847 0.02 2 292 29 29 CYS C C 175.530 0.3 1 293 29 29 CYS CA C 56.220 0.3 1 294 29 29 CYS CB C 41.115 0.3 1 295 29 29 CYS N N 121.336 0.2 1 296 30 30 HIS H H 9.596 0.02 1 297 30 30 HIS HA H 5.024 0.02 1 298 30 30 HIS HB2 H 3.089 0.02 2 299 30 30 HIS HB3 H 2.883 0.02 2 300 30 30 HIS HD2 H 7.249 0.02 1 301 30 30 HIS HE1 H 8.229 0.02 1 302 30 30 HIS CA C 54.056 0.3 1 303 30 30 HIS CB C 34.719 0.3 1 304 30 30 HIS CD2 C 121.447 0.3 1 305 30 30 HIS CE1 C 137.885 0.3 1 306 30 30 HIS N N 126.593 0.2 1 307 31 31 PRO HA H 4.761 0.02 1 308 31 31 PRO HB2 H 2.302 0.02 2 309 31 31 PRO HB3 H 1.850 0.02 2 310 31 31 PRO HG2 H 1.783 0.02 2 311 31 31 PRO HG3 H 1.783 0.02 2 312 31 31 PRO HD2 H 3.433 0.02 2 313 31 31 PRO HD3 H 2.385 0.02 2 314 31 31 PRO C C 177.727 0.3 1 315 31 31 PRO CA C 63.070 0.3 1 316 31 31 PRO CB C 32.474 0.3 1 317 31 31 PRO CG C 27.473 0.3 1 318 31 31 PRO CD C 50.453 0.3 1 319 32 32 LEU H H 7.784 0.02 1 320 32 32 LEU HA H 3.997 0.02 1 321 32 32 LEU HB2 H 1.121 0.02 2 322 32 32 LEU HB3 H 1.531 0.02 2 323 32 32 LEU HG H 1.240 0.02 1 324 32 32 LEU HD1 H 0.830 0.02 2 325 32 32 LEU HD2 H 0.649 0.02 2 326 32 32 LEU C C 178.347 0.3 1 327 32 32 LEU CA C 55.241 0.3 1 328 32 32 LEU CB C 41.350 0.3 1 329 32 32 LEU CG C 27.007 0.3 1 330 32 32 LEU CD1 C 26.106 0.3 2 331 32 32 LEU CD2 C 22.166 0.3 2 332 32 32 LEU N N 119.176 0.2 1 333 33 33 GLY H H 8.650 0.02 1 334 33 33 GLY HA2 H 3.963 0.02 2 335 33 33 GLY HA3 H 4.170 0.02 2 336 33 33 GLY C C 174.236 0.3 1 337 33 33 GLY CA C 47.661 0.3 1 338 33 33 GLY N N 108.803 0.2 1 339 34 34 LYS H H 8.181 0.02 1 340 34 34 LYS HA H 4.321 0.02 1 341 34 34 LYS HB2 H 1.900 0.02 2 342 34 34 LYS HB3 H 1.570 0.02 2 343 34 34 LYS HG2 H 1.499 0.02 2 344 34 34 LYS HG3 H 1.411 0.02 2 345 34 34 LYS HD2 H 1.689 0.02 2 346 34 34 LYS HD3 H 1.689 0.02 2 347 34 34 LYS HE2 H 3.022 0.02 2 348 34 34 LYS HE3 H 3.022 0.02 2 349 34 34 LYS C C 175.600 0.3 1 350 34 34 LYS CA C 54.155 0.3 1 351 34 34 LYS CB C 34.504 0.3 1 352 34 34 LYS CG C 25.176 0.3 1 353 34 34 LYS CD C 29.352 0.3 1 354 34 34 LYS CE C 42.140 0.3 1 355 34 34 LYS N N 122.519 0.2 1 356 35 35 LEU H H 8.257 0.02 1 357 35 35 LEU HA H 3.413 0.02 1 358 35 35 LEU HB2 H 1.605 0.02 2 359 35 35 LEU HB3 H 1.404 0.02 2 360 35 35 LEU HG H 1.497 0.02 1 361 35 35 LEU HD1 H 0.926 0.02 2 362 35 35 LEU HD2 H 0.883 0.02 2 363 35 35 LEU C C 176.480 0.3 1 364 35 35 LEU CA C 57.784 0.3 1 365 35 35 LEU CB C 42.114 0.3 1 366 35 35 LEU CG C 26.446 0.3 1 367 35 35 LEU CD1 C 23.782 0.3 2 368 35 35 LEU CD2 C 25.848 0.3 2 369 35 35 LEU N N 120.853 0.2 1 370 36 36 ASN H H 8.985 0.02 1 371 36 36 ASN HA H 4.224 0.02 1 372 36 36 ASN HB2 H 3.229 0.02 2 373 36 36 ASN HB3 H 2.989 0.02 2 374 36 36 ASN HD21 H 7.598 0.02 2 375 36 36 ASN HD22 H 6.987 0.02 2 376 36 36 ASN C C 174.567 0.3 1 377 36 36 ASN CA C 55.874 0.3 1 378 36 36 ASN CB C 37.437 0.3 1 379 36 36 ASN N N 117.105 0.2 1 380 36 36 ASN ND2 N 113.047 0.2 1 381 37 37 ASN H H 8.324 0.02 1 382 37 37 ASN HA H 4.906 0.02 1 383 37 37 ASN HB2 H 2.909 0.02 2 384 37 37 ASN HB3 H 2.746 0.02 2 385 37 37 ASN HD21 H 7.337 0.02 2 386 37 37 ASN HD22 H 7.337 0.02 2 387 37 37 ASN CA C 51.807 0.3 1 388 37 37 ASN CB C 38.386 0.3 1 389 37 37 ASN N N 118.952 0.2 1 390 37 37 ASN ND2 N 111.649 0.2 1 391 38 38 PRO HA H 4.896 0.02 1 392 38 38 PRO HB2 H 1.919 0.02 2 393 38 38 PRO HB3 H 0.368 0.02 2 394 38 38 PRO HG2 H 1.640 0.02 2 395 38 38 PRO HG3 H 1.582 0.02 2 396 38 38 PRO HD2 H 3.777 0.02 2 397 38 38 PRO HD3 H 3.454 0.02 2 398 38 38 PRO C C 174.716 0.3 1 399 38 38 PRO CA C 62.411 0.3 1 400 38 38 PRO CB C 31.320 0.3 1 401 38 38 PRO CG C 27.991 0.3 1 402 38 38 PRO CD C 50.302 0.3 1 403 39 39 CYS H H 7.165 0.02 1 404 39 39 CYS HA H 4.964 0.02 1 405 39 39 CYS HB2 H 3.239 0.02 2 406 39 39 CYS HB3 H 3.001 0.02 2 407 39 39 CYS C C 170.806 0.3 1 408 39 39 CYS CA C 53.759 0.3 1 409 39 39 CYS CB C 48.207 0.3 1 410 39 39 CYS N N 114.232 0.2 1 411 40 40 GLU H H 6.769 0.02 1 412 40 40 GLU HA H 4.491 0.02 1 413 40 40 GLU HB2 H 2.188 0.02 2 414 40 40 GLU HB3 H 1.966 0.02 2 415 40 40 GLU HG2 H 2.579 0.02 2 416 40 40 GLU HG3 H 2.188 0.02 2 417 40 40 GLU C C 174.666 0.3 1 418 40 40 GLU CA C 54.967 0.3 1 419 40 40 GLU CB C 34.744 0.3 1 420 40 40 GLU CG C 38.847 0.3 1 421 40 40 GLU N N 117.461 0.2 1 422 41 41 VAL H H 8.412 0.02 1 423 41 41 VAL HA H 4.286 0.02 1 424 41 41 VAL HB H 2.141 0.02 1 425 41 41 VAL HG1 H 0.998 0.02 2 426 41 41 VAL HG2 H 0.931 0.02 2 427 41 41 VAL C C 176.533 0.3 1 428 41 41 VAL CA C 63.021 0.3 1 429 41 41 VAL CB C 33.696 0.3 1 430 41 41 VAL CG1 C 22.018 0.3 2 431 41 41 VAL CG2 C 20.902 0.3 2 432 41 41 VAL N N 114.051 0.2 1 433 42 42 GLU H H 7.953 0.02 1 434 42 42 GLU HA H 5.101 0.02 1 435 42 42 GLU HB2 H 2.093 0.02 2 436 42 42 GLU HB3 H 1.966 0.02 2 437 42 42 GLU HG2 H 2.306 0.02 2 438 42 42 GLU HG3 H 2.306 0.02 2 439 42 42 GLU CA C 53.084 0.3 1 440 42 42 GLU CB C 31.691 0.3 1 441 42 42 GLU CG C 35.455 0.3 1 442 42 42 GLU N N 119.921 0.2 1 443 43 43 PRO HA H 3.886 0.02 1 444 43 43 PRO HB2 H 1.304 0.02 2 445 43 43 PRO HB3 H 0.379 0.02 2 446 43 43 PRO HG2 H 1.778 0.02 2 447 43 43 PRO HG3 H 1.778 0.02 2 448 43 43 PRO HD2 H 3.771 0.02 2 449 43 43 PRO HD3 H 3.730 0.02 2 450 43 43 PRO C C 175.662 0.3 1 451 43 43 PRO CA C 62.259 0.3 1 452 43 43 PRO CB C 31.149 0.3 1 453 43 43 PRO CG C 25.394 0.3 1 454 43 43 PRO CD C 49.625 0.3 1 455 44 44 ASN H H 8.075 0.02 1 456 44 44 ASN HA H 4.619 0.02 1 457 44 44 ASN HB2 H 3.372 0.02 2 458 44 44 ASN HB3 H 3.018 0.02 2 459 44 44 ASN HD21 H 7.533 0.02 2 460 44 44 ASN HD22 H 6.756 0.02 2 461 44 44 ASN C C 176.956 0.3 1 462 44 44 ASN CA C 51.751 0.3 1 463 44 44 ASN CB C 37.966 0.3 1 464 44 44 ASN N N 115.849 0.2 1 465 44 44 ASN ND2 N 112.012 0.2 1 466 45 45 GLU H H 9.216 0.02 1 467 45 45 GLU HA H 4.102 0.02 1 468 45 45 GLU HB2 H 2.027 0.02 2 469 45 45 GLU HB3 H 2.027 0.02 2 470 45 45 GLU HG2 H 2.268 0.02 2 471 45 45 GLU HG3 H 2.197 0.02 2 472 45 45 GLU C C 176.477 0.3 1 473 45 45 GLU CA C 58.802 0.3 1 474 45 45 GLU CB C 28.686 0.3 1 475 45 45 GLU CG C 35.426 0.3 1 476 45 45 GLU N N 117.926 0.2 1 477 46 46 ASN H H 7.894 0.02 1 478 46 46 ASN HA H 4.880 0.02 1 479 46 46 ASN HB2 H 3.002 0.02 2 480 46 46 ASN HB3 H 2.596 0.02 2 481 46 46 ASN HD21 H 7.523 0.02 2 482 46 46 ASN HD22 H 6.973 0.02 2 483 46 46 ASN C C 175.308 0.3 1 484 46 46 ASN CA C 52.852 0.3 1 485 46 46 ASN CB C 39.520 0.3 1 486 46 46 ASN N N 116.435 0.2 1 487 46 46 ASN ND2 N 112.932 0.2 1 488 47 47 GLY H H 8.197 0.02 1 489 47 47 GLY HA2 H 4.111 0.02 2 490 47 47 GLY HA3 H 3.409 0.02 2 491 47 47 GLY C C 172.910 0.3 1 492 47 47 GLY CA C 45.912 0.3 1 493 47 47 GLY N N 107.490 0.2 1 494 48 48 ILE H H 7.396 0.02 1 495 48 48 ILE HA H 4.077 0.02 1 496 48 48 ILE HB H 1.708 0.02 1 497 48 48 ILE HG12 H 1.353 0.02 2 498 48 48 ILE HG13 H 0.849 0.02 2 499 48 48 ILE HG2 H 0.914 0.02 1 500 48 48 ILE HD1 H 0.742 0.02 1 501 48 48 ILE C C 175.172 0.3 1 502 48 48 ILE CA C 59.968 0.3 1 503 48 48 ILE CB C 38.918 0.3 1 504 48 48 ILE CG1 C 27.560 0.3 1 505 48 48 ILE CG2 C 18.267 0.3 1 506 48 48 ILE CD1 C 12.635 0.3 1 507 48 48 ILE N N 120.052 0.2 1 508 49 49 TYR H H 8.852 0.02 1 509 49 49 TYR HA H 4.407 0.02 1 510 49 49 TYR HB2 H 2.635 0.02 2 511 49 49 TYR HB3 H 3.479 0.02 2 512 49 49 TYR HD1 H 7.306 0.02 3 513 49 49 TYR HD2 H 7.306 0.02 3 514 49 49 TYR C C 174.986 0.3 1 515 49 49 TYR CA C 59.733 0.3 1 516 49 49 TYR CB C 38.061 0.3 1 517 49 49 TYR CD1 C 134.559 0.3 1 518 49 49 TYR CD2 C 134.559 0.3 1 519 49 49 TYR N N 129.078 0.2 1 520 50 50 SER H H 10.671 0.02 1 521 50 50 SER HA H 4.516 0.02 1 522 50 50 SER HB2 H 4.175 0.02 2 523 50 50 SER HB3 H 4.076 0.02 2 524 50 50 SER C C 174.953 0.3 1 525 50 50 SER CA C 61.735 0.3 1 526 50 50 SER CB C 63.133 0.3 1 527 50 50 SER N N 119.729 0.2 1 528 51 51 GLN H H 10.268 0.02 1 529 51 51 GLN HA H 4.010 0.02 1 530 51 51 GLN HB2 H 1.554 0.02 2 531 51 51 GLN HB3 H 1.436 0.02 2 532 51 51 GLN HG2 H 2.046 0.02 2 533 51 51 GLN HG3 H 1.885 0.02 2 534 51 51 GLN HE21 H 7.442 0.02 2 535 51 51 GLN HE22 H 6.808 0.02 2 536 51 51 GLN C C 173.612 0.3 1 537 51 51 GLN CA C 56.839 0.3 1 538 51 51 GLN CB C 32.892 0.3 1 539 51 51 GLN CG C 34.198 0.3 1 540 51 51 GLN N N 118.471 0.2 1 541 51 51 GLN NE2 N 111.729 0.2 1 542 52 52 HIS H H 8.370 0.02 1 543 52 52 HIS HA H 4.616 0.02 1 544 52 52 HIS HB2 H 3.115 0.02 2 545 52 52 HIS HB3 H 2.379 0.02 2 546 52 52 HIS HD2 H 7.134 0.02 1 547 52 52 HIS HE1 H 7.930 0.02 1 548 52 52 HIS C C 172.078 0.3 1 549 52 52 HIS CA C 53.582 0.3 1 550 52 52 HIS CB C 34.138 0.3 1 551 52 52 HIS CD2 C 121.113 0.3 1 552 52 52 HIS CE1 C 137.909 0.3 1 553 52 52 HIS N N 117.131 0.2 1 554 53 53 CYS H H 7.636 0.02 1 555 53 53 CYS HA H 4.416 0.02 1 556 53 53 CYS HB2 H 2.753 0.02 2 557 53 53 CYS HB3 H 3.147 0.02 2 558 53 53 CYS CA C 51.710 0.3 1 559 53 53 CYS CB C 39.673 0.3 1 560 53 53 CYS N N 112.231 0.2 1 561 54 54 PRO HA H 5.002 0.02 1 562 54 54 PRO HB2 H 1.753 0.02 2 563 54 54 PRO HB3 H 2.579 0.02 2 564 54 54 PRO HG2 H 1.745 0.02 2 565 54 54 PRO HG3 H 1.799 0.02 2 566 54 54 PRO HD2 H 2.618 0.02 2 567 54 54 PRO HD3 H 1.688 0.02 2 568 54 54 PRO C C 174.863 0.3 1 569 54 54 PRO CA C 63.476 0.3 1 570 54 54 PRO CB C 32.414 0.3 1 571 54 54 PRO CG C 28.657 0.3 1 572 54 54 PRO CD C 49.796 0.3 1 573 55 55 CYS H H 8.571 0.02 1 574 55 55 CYS HA H 4.154 0.02 1 575 55 55 CYS HB2 H 2.605 0.02 2 576 55 55 CYS HB3 H 2.883 0.02 2 577 55 55 CYS C C 175.032 0.3 1 578 55 55 CYS CA C 56.052 0.3 1 579 55 55 CYS CB C 43.487 0.3 1 580 55 55 CYS N N 116.464 0.2 1 581 56 56 GLY H H 8.812 0.02 1 582 56 56 GLY HA2 H 4.072 0.02 2 583 56 56 GLY HA3 H 3.817 0.02 2 584 56 56 GLY C C 171.606 0.3 1 585 56 56 GLY CA C 44.069 0.3 1 586 56 56 GLY N N 107.523 0.2 1 587 57 57 GLU H H 8.151 0.02 1 588 57 57 GLU HA H 3.978 0.02 1 589 57 57 GLU HB2 H 1.959 0.02 2 590 57 57 GLU HB3 H 1.959 0.02 2 591 57 57 GLU HG2 H 2.277 0.02 2 592 57 57 GLU HG3 H 2.239 0.02 2 593 57 57 GLU C C 177.505 0.3 1 594 57 57 GLU CA C 57.907 0.3 1 595 57 57 GLU CB C 29.787 0.3 1 596 57 57 GLU CG C 36.128 0.3 1 597 57 57 GLU N N 116.413 0.2 1 598 58 58 GLY H H 8.888 0.02 1 599 58 58 GLY HA2 H 4.135 0.02 2 600 58 58 GLY HA3 H 3.726 0.02 2 601 58 58 GLY C C 173.733 0.3 1 602 58 58 GLY CA C 45.303 0.3 1 603 58 58 GLY N N 111.817 0.2 1 604 59 59 LEU H H 7.649 0.02 1 605 59 59 LEU HA H 4.964 0.02 1 606 59 59 LEU HB2 H 1.972 0.02 2 607 59 59 LEU HB3 H 0.992 0.02 2 608 59 59 LEU HG H 1.421 0.02 1 609 59 59 LEU HD1 H 0.687 0.02 2 610 59 59 LEU HD2 H 0.645 0.02 2 611 59 59 LEU C C 175.593 0.3 1 612 59 59 LEU CA C 53.205 0.3 1 613 59 59 LEU CB C 45.805 0.3 1 614 59 59 LEU CG C 26.545 0.3 1 615 59 59 LEU CD1 C 27.006 0.3 2 616 59 59 LEU CD2 C 24.023 0.3 2 617 59 59 LEU N N 119.973 0.2 1 618 60 60 SER H H 9.224 0.02 1 619 60 60 SER HA H 4.684 0.02 1 620 60 60 SER HB2 H 3.548 0.02 2 621 60 60 SER HB3 H 3.592 0.02 2 622 60 60 SER C C 174.283 0.3 1 623 60 60 SER CA C 56.657 0.3 1 624 60 60 SER CB C 65.563 0.3 1 625 60 60 SER N N 114.284 0.2 1 626 61 61 CYS H H 8.974 0.02 1 627 61 61 CYS HA H 4.667 0.02 1 628 61 61 CYS HB2 H 3.196 0.02 2 629 61 61 CYS HB3 H 2.795 0.02 2 630 61 61 CYS C C 173.159 0.3 1 631 61 61 CYS CA C 56.023 0.3 1 632 61 61 CYS CB C 36.957 0.3 1 633 61 61 CYS N N 128.535 0.2 1 634 62 62 THR H H 8.511 0.02 1 635 62 62 THR HA H 4.398 0.02 1 636 62 62 THR HB H 3.809 0.02 1 637 62 62 THR HG2 H 1.095 0.02 1 638 62 62 THR C C 172.225 0.3 1 639 62 62 THR CA C 61.913 0.3 1 640 62 62 THR CB C 71.935 0.3 1 641 62 62 THR CG2 C 20.547 0.3 1 642 62 62 THR N N 127.057 0.2 1 643 63 63 LYS H H 8.703 0.02 1 644 63 63 LYS HA H 4.653 0.02 1 645 63 63 LYS HB2 H 1.826 0.02 2 646 63 63 LYS HB3 H 1.581 0.02 2 647 63 63 LYS HG2 H 1.410 0.02 2 648 63 63 LYS HG3 H 1.210 0.02 2 649 63 63 LYS HD2 H 1.736 0.02 2 650 63 63 LYS HD3 H 1.641 0.02 2 651 63 63 LYS HE2 H 2.844 0.02 2 652 63 63 LYS HE3 H 2.844 0.02 2 653 63 63 LYS C C 176.687 0.3 1 654 63 63 LYS CA C 57.197 0.3 1 655 63 63 LYS CB C 31.865 0.3 1 656 63 63 LYS CG C 25.897 0.3 1 657 63 63 LYS CD C 29.581 0.3 1 658 63 63 LYS CE C 42.220 0.3 1 659 63 63 LYS N N 126.629 0.2 1 660 64 64 VAL H H 8.970 0.02 1 661 64 64 VAL HA H 4.553 0.02 1 662 64 64 VAL HB H 2.327 0.02 1 663 64 64 VAL HG1 H 0.814 0.02 2 664 64 64 VAL HG2 H 0.640 0.02 2 665 64 64 VAL C C 175.765 0.3 1 666 64 64 VAL CA C 60.679 0.3 1 667 64 64 VAL CB C 32.739 0.3 1 668 64 64 VAL CG1 C 21.206 0.3 2 669 64 64 VAL CG2 C 18.779 0.3 2 670 64 64 VAL N N 121.648 0.2 1 671 65 65 GLY H H 7.676 0.02 1 672 65 65 GLY HA2 H 4.230 0.02 2 673 65 65 GLY HA3 H 3.994 0.02 2 674 65 65 GLY C C 171.482 0.3 1 675 65 65 GLY CA C 44.999 0.3 1 676 65 65 GLY N N 109.277 0.2 1 677 66 66 GLU H H 8.567 0.02 1 678 66 66 GLU HA H 4.871 0.02 1 679 66 66 GLU HB2 H 2.006 0.02 2 680 66 66 GLU HB3 H 1.681 0.02 2 681 66 66 GLU HG2 H 2.360 0.02 2 682 66 66 GLU HG3 H 2.226 0.02 2 683 66 66 GLU CA C 53.395 0.3 1 684 66 66 GLU CB C 30.503 0.3 1 685 66 66 GLU CG C 34.443 0.3 1 686 66 66 GLU N N 118.752 0.2 1 687 67 67 PRO HA H 4.981 0.02 1 688 67 67 PRO HB2 H 2.365 0.02 2 689 67 67 PRO HB3 H 2.109 0.02 2 690 67 67 PRO HG2 H 2.015 0.02 2 691 67 67 PRO HG3 H 2.015 0.02 2 692 67 67 PRO HD2 H 3.610 0.02 2 693 67 67 PRO HD3 H 3.547 0.02 2 694 67 67 PRO C C 176.621 0.3 1 695 67 67 PRO CA C 62.823 0.3 1 696 67 67 PRO CB C 33.399 0.3 1 697 67 67 PRO CG C 24.905 0.3 1 698 67 67 PRO CD C 50.127 0.3 1 699 68 68 ASN H H 8.463 0.02 1 700 68 68 ASN HA H 4.463 0.02 1 701 68 68 ASN HB2 H 2.895 0.02 2 702 68 68 ASN HB3 H 2.663 0.02 2 703 68 68 ASN HD21 H 7.612 0.02 2 704 68 68 ASN HD22 H 6.846 0.02 2 705 68 68 ASN C C 173.209 0.3 1 706 68 68 ASN CA C 54.001 0.3 1 707 68 68 ASN CB C 38.618 0.3 1 708 68 68 ASN N N 121.782 0.2 1 709 68 68 ASN ND2 N 111.430 0.2 1 710 69 69 LYS H H 7.919 0.02 1 711 69 69 LYS HA H 4.258 0.02 1 712 69 69 LYS HB2 H 1.404 0.02 2 713 69 69 LYS HB3 H 1.475 0.02 2 714 69 69 LYS HG2 H 1.183 0.02 2 715 69 69 LYS HG3 H 1.009 0.02 2 716 69 69 LYS HD2 H 1.513 0.02 2 717 69 69 LYS HD3 H 1.478 0.02 2 718 69 69 LYS HE2 H 2.883 0.02 2 719 69 69 LYS HE3 H 2.791 0.02 2 720 69 69 LYS C C 174.142 0.3 1 721 69 69 LYS CA C 56.249 0.3 1 722 69 69 LYS CB C 32.283 0.3 1 723 69 69 LYS CG C 24.875 0.3 1 724 69 69 LYS CD C 29.695 0.3 1 725 69 69 LYS CE C 41.981 0.3 1 726 69 69 LYS N N 120.130 0.2 1 727 70 70 LEU H H 8.124 0.02 1 728 70 70 LEU HA H 5.061 0.02 1 729 70 70 LEU HB2 H 1.878 0.02 2 730 70 70 LEU HB3 H 1.384 0.02 2 731 70 70 LEU HG H 1.510 0.02 1 732 70 70 LEU HD1 H 0.962 0.02 2 733 70 70 LEU HD2 H 0.626 0.02 2 734 70 70 LEU C C 178.321 0.3 1 735 70 70 LEU CA C 53.932 0.3 1 736 70 70 LEU CB C 43.034 0.3 1 737 70 70 LEU CG C 26.997 0.3 1 738 70 70 LEU CD1 C 25.975 0.3 2 739 70 70 LEU CD2 C 22.928 0.3 2 740 70 70 LEU N N 128.061 0.2 1 741 71 71 ARG H H 9.143 0.02 1 742 71 71 ARG HA H 5.014 0.02 1 743 71 71 ARG HB2 H 1.494 0.02 2 744 71 71 ARG HB3 H 1.337 0.02 2 745 71 71 ARG HG2 H 1.415 0.02 2 746 71 71 ARG HG3 H 1.206 0.02 2 747 71 71 ARG HD2 H 2.924 0.02 2 748 71 71 ARG HD3 H 2.924 0.02 2 749 71 71 ARG C C 176.757 0.3 1 750 71 71 ARG CA C 53.604 0.3 1 751 71 71 ARG CB C 35.827 0.3 1 752 71 71 ARG CG C 27.440 0.3 1 753 71 71 ARG CD C 43.245 0.3 1 754 71 71 ARG N N 122.594 0.2 1 755 72 72 CYS H H 8.512 0.02 1 756 72 72 CYS HA H 5.013 0.02 1 757 72 72 CYS HB2 H 3.219 0.02 2 758 72 72 CYS HB3 H 2.578 0.02 2 759 72 72 CYS C C 175.776 0.3 1 760 72 72 CYS CA C 54.978 0.3 1 761 72 72 CYS CB C 40.923 0.3 1 762 72 72 CYS N N 119.113 0.2 1 763 73 73 GLN H H 9.228 0.02 1 764 73 73 GLN HA H 4.736 0.02 1 765 73 73 GLN HB2 H 2.212 0.02 2 766 73 73 GLN HB3 H 1.892 0.02 2 767 73 73 GLN HG2 H 2.266 0.02 2 768 73 73 GLN HG3 H 2.184 0.02 2 769 73 73 GLN HE21 H 7.197 0.02 2 770 73 73 GLN HE22 H 6.866 0.02 2 771 73 73 GLN C C 174.367 0.3 1 772 73 73 GLN CA C 54.148 0.3 1 773 73 73 GLN CB C 33.236 0.3 1 774 73 73 GLN CG C 34.564 0.3 1 775 73 73 GLN N N 125.642 0.2 1 776 73 73 GLN NE2 N 112.193 0.2 1 777 74 74 GLU H H 8.949 0.02 1 778 74 74 GLU HA H 4.293 0.02 1 779 74 74 GLU HB2 H 2.059 0.02 2 780 74 74 GLU HB3 H 1.916 0.02 2 781 74 74 GLU HG2 H 2.286 0.02 2 782 74 74 GLU HG3 H 2.286 0.02 2 783 74 74 GLU C C 176.630 0.3 1 784 74 74 GLU CA C 57.708 0.3 1 785 74 74 GLU CB C 30.034 0.3 1 786 74 74 GLU CG C 36.701 0.3 1 787 74 74 GLU N N 121.726 0.2 1 788 75 75 GLU H H 8.240 0.02 1 789 75 75 GLU HA H 4.261 0.02 1 790 75 75 GLU HB2 H 1.917 0.02 2 791 75 75 GLU HB3 H 1.820 0.02 2 792 75 75 GLU HG2 H 2.177 0.02 2 793 75 75 GLU HG3 H 2.177 0.02 2 794 75 75 GLU C C 175.368 0.3 1 795 75 75 GLU CA C 56.714 0.3 1 796 75 75 GLU CB C 30.493 0.3 1 797 75 75 GLU CG C 35.793 0.3 1 798 75 75 GLU N N 123.739 0.2 1 799 76 76 SER H H 8.060 0.02 1 800 76 76 SER HA H 4.249 0.02 1 801 76 76 SER HB2 H 3.822 0.02 2 802 76 76 SER HB3 H 3.822 0.02 2 803 76 76 SER CA C 59.919 0.3 1 804 76 76 SER CB C 65.010 0.3 1 805 76 76 SER N N 123.347 0.2 1 stop_ save_