data_17668 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of ZiaAN sub mutant ; _BMRB_accession_number 17668 _BMRB_flat_file_name bmr17668.str _Entry_type original _Submission_date 2011-05-26 _Accession_date 2011-05-26 _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 Banci Lucia . . 2 Bertini Ivano . . 3 Felli Isabella C. . 4 Pavelkova Anna . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 400 "13C chemical shifts" 403 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-27 update BMRB 'update entry citation' 2011-11-22 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Cyanobacterial metallochaperone inhibits deleterious side reactions of copper.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22198771 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tottey Steve . . 2 Patterson Carl J. . 3 Banci Lucia . . 4 Bertini Ivano . . 5 Felli Isabella C. . 6 Pavelkova Anna . . 7 Dainty Samantha J. . 8 Pernil Rafael . . 9 Waldron Kevin J. . 10 Foster Andrew W. . 11 Robinson Nigel J. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 109 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 95 _Page_last 100 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ZiaAn sub mutant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ZiaAn sub mutant' $ZiaAn_sub_mutant 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_ZiaAn_sub_mutant _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'ZiaAn sub mutant' _Molecular_mass 7586.802 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; PLKTQQMQVGGMRCAACASS IERALERLKGVAEASVTVAT GRLTVTYDPKQVSEITIQER IAALGYTLAEPKSSVTLNGH KHPHSHREEGHSHSHGAGEF NLKQEL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 6 PRO 2 7 LEU 3 8 LYS 4 9 THR 5 10 GLN 6 11 GLN 7 12 MET 8 13 GLN 9 14 VAL 10 15 GLY 11 16 GLY 12 17 MET 13 18 ARG 14 19 CYS 15 20 ALA 16 21 ALA 17 22 CYS 18 23 ALA 19 24 SER 20 25 SER 21 26 ILE 22 27 GLU 23 28 ARG 24 29 ALA 25 30 LEU 26 31 GLU 27 32 ARG 28 33 LEU 29 34 LYS 30 35 GLY 31 36 VAL 32 37 ALA 33 38 GLU 34 39 ALA 35 40 SER 36 41 VAL 37 42 THR 38 43 VAL 39 44 ALA 40 45 THR 41 46 GLY 42 47 ARG 43 48 LEU 44 49 THR 45 50 VAL 46 51 THR 47 52 TYR 48 53 ASP 49 54 PRO 50 55 LYS 51 56 GLN 52 57 VAL 53 58 SER 54 59 GLU 55 60 ILE 56 61 THR 57 62 ILE 58 63 GLN 59 64 GLU 60 65 ARG 61 66 ILE 62 67 ALA 63 68 ALA 64 69 LEU 65 70 GLY 66 71 TYR 67 72 THR 68 73 LEU 69 74 ALA 70 75 GLU 71 76 PRO 72 77 LYS 73 78 SER 74 79 SER 75 80 VAL 76 81 THR 77 82 LEU 78 83 ASN 79 84 GLY 80 85 HIS 81 86 LYS 82 87 HIS 83 88 PRO 84 89 HIS 85 90 SER 86 91 HIS 87 92 ARG 88 93 GLU 89 94 GLU 90 95 GLY 91 96 HIS 92 97 SER 93 98 HIS 94 99 SER 95 100 HIS 96 101 GLY 97 102 ALA 98 103 GLY 99 104 GLU 100 105 PHE 101 106 ASN 102 107 LEU 103 108 LYS 104 109 GLN 105 110 GLU 106 111 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LDI "Nmr Solution Structure Of Ziaan Sub Mutant" 66.98 71 100.00 100.00 2.48e-42 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $ZiaAn_sub_mutant 'Synechocystis sp. PCC 6803' 1148 Bacteria . Synechocystis sp. 'PCC 6803' 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 $ZiaAn_sub_mutant 'recombinant technology' . Escherichia coli 'Rosetta strain (Cat. No. 71402)' pET29 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 $ZiaAn_sub_mutant 0.5 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' H20 90 % 'natural abundance' D20 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_3 _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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' 50 . mM pH 7.00 . 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 dioxane C 13 'methylene carbon' ppm 0 na direct . . . 1 TMS H 1 'methyl protons' ppm 0 na direct . . . 1 'ammonium chloride' N 15 nitrogen ppm 0 na direct . . . 1 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 HNCO' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' '3D 1H-13C NOESY' '3D 1H-15N NOESY' 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 'ZiaAn sub mutant' _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 6 1 PRO HA H 4.257 0.020 1 2 6 1 PRO HB2 H 1.804 0.020 1 3 6 1 PRO HG2 H 1.859 0.020 1 4 6 1 PRO HD2 H 3.629 0.020 1 5 6 1 PRO C C 176.927 0.3 1 6 6 1 PRO CA C 63.261 0.3 1 7 6 1 PRO CB C 32.242 0.3 1 8 6 1 PRO CG C 27.170 0.3 1 9 6 1 PRO CD C 50.941 0.3 1 10 7 2 LEU H H 7.919 0.020 1 11 7 2 LEU HA H 4.338 0.020 1 12 7 2 LEU HB2 H 1.396 0.020 2 13 7 2 LEU HB3 H 0.960 0.020 2 14 7 2 LEU HG H 1.450 0.020 1 15 7 2 LEU HD1 H 0.605 0.020 1 16 7 2 LEU HD2 H 0.551 0.020 1 17 7 2 LEU C C 176.410 0.3 1 18 7 2 LEU CA C 54.010 0.3 1 19 7 2 LEU CB C 43.226 0.3 1 20 7 2 LEU CG C 26.977 0.3 1 21 7 2 LEU CD1 C 25.432 0.3 1 22 7 2 LEU CD2 C 22.786 0.3 1 23 7 2 LEU N N 119.727 0.3 1 24 8 3 LYS H H 8.650 0.020 1 25 8 3 LYS HA H 4.365 0.020 1 26 8 3 LYS HB2 H 1.014 0.020 2 27 8 3 LYS HB3 H 1.123 0.020 2 28 8 3 LYS HG2 H 1.096 0.020 2 29 8 3 LYS HG3 H 0.938 0.020 2 30 8 3 LYS HD2 H 1.450 0.020 1 31 8 3 LYS HE2 H 2.813 0.020 1 32 8 3 LYS C C 174.512 0.3 1 33 8 3 LYS CA C 54.741 0.3 1 34 8 3 LYS CB C 35.723 0.3 1 35 8 3 LYS CG C 25.133 0.3 1 36 8 3 LYS CD C 29.530 0.3 1 37 8 3 LYS CE C 42.212 0.3 1 38 8 3 LYS N N 123.008 0.3 1 39 9 4 THR H H 8.481 0.020 1 40 9 4 THR HA H 5.372 0.020 1 41 9 4 THR HB H 3.630 0.020 1 42 9 4 THR HG2 H 0.932 0.020 1 43 9 4 THR C C 174.170 0.3 1 44 9 4 THR CA C 61.756 0.3 1 45 9 4 THR CB C 70.757 0.3 1 46 9 4 THR CG2 C 21.837 0.3 1 47 9 4 THR N N 120.273 0.3 1 48 10 5 GLN H H 9.295 0.020 1 49 10 5 GLN HB2 H 1.886 0.020 1 50 10 5 GLN HG2 H 2.267 0.020 1 51 10 5 GLN C C 173.651 0.3 1 52 10 5 GLN CA C 54.236 0.3 1 53 10 5 GLN CB C 34.484 0.3 1 54 10 5 GLN CG C 34.519 0.3 1 55 10 5 GLN N N 126.836 0.3 1 56 11 6 GLN H H 8.425 0.020 1 57 11 6 GLN HA H 5.646 0.020 1 58 11 6 GLN HB2 H 1.858 0.020 2 59 11 6 GLN HB3 H 1.750 0.020 2 60 11 6 GLN HG2 H 2.241 0.020 1 61 11 6 GLN C C 176.069 0.3 1 62 11 6 GLN CA C 53.760 0.3 1 63 11 6 GLN CB C 31.237 0.3 1 64 11 6 GLN CG C 34.224 0.3 1 65 11 6 GLN N N 121.367 0.3 1 66 12 7 MET H H 9.294 0.020 1 67 12 7 MET HB2 H 1.996 0.020 2 68 12 7 MET HB3 H 1.560 0.020 2 69 12 7 MET HG2 H 2.486 0.020 1 70 12 7 MET C C 173.824 0.3 1 71 12 7 MET CA C 54.598 0.3 1 72 12 7 MET CB C 37.258 0.3 1 73 12 7 MET CG C 33.368 0.3 1 74 12 7 MET N N 120.273 0.3 1 75 13 8 GLN H H 8.790 0.020 1 76 13 8 GLN HB2 H 1.913 0.020 2 77 13 8 GLN HB3 H 1.776 0.020 2 78 13 8 GLN C C 174.863 0.3 1 79 13 8 GLN CA C 54.753 0.3 1 80 13 8 GLN CB C 30.243 0.3 1 81 13 8 GLN CG C 36.273 0.3 1 82 13 8 GLN N N 122.461 0.3 1 83 14 9 VAL H H 8.930 0.020 1 84 14 9 VAL HB H 1.723 0.020 1 85 14 9 VAL HG1 H 0.660 0.020 1 86 14 9 VAL HG2 H 0.714 0.020 1 87 14 9 VAL C C 176.586 0.3 1 88 14 9 VAL CA C 61.255 0.3 1 89 14 9 VAL CB C 33.467 0.3 1 90 14 9 VAL CG1 C 21.913 0.3 1 91 14 9 VAL CG2 C 22.196 0.3 1 92 14 9 VAL N N 126.289 0.3 1 93 15 10 GLY H H 9.351 0.020 1 94 15 10 GLY HA2 H 3.521 0.020 1 95 15 10 GLY C C 173.997 0.3 1 96 15 10 GLY CA C 44.245 0.3 1 97 15 10 GLY N N 117.539 0.3 1 98 16 11 GLY H H 8.284 0.020 1 99 16 11 GLY C C 176.067 0.3 1 100 16 11 GLY CA C 45.256 0.3 1 101 16 11 GLY N N 107.149 0.3 1 102 17 12 MET H H 8.509 0.020 1 103 17 12 MET HB2 H 2.160 0.020 2 104 17 12 MET HB3 H 1.558 0.020 2 105 17 12 MET HG2 H 2.049 0.020 2 106 17 12 MET HG3 H 1.450 0.020 2 107 17 12 MET C C 177.102 0.3 1 108 17 12 MET CA C 57.740 0.3 1 109 17 12 MET CB C 34.243 0.3 1 110 17 12 MET CG C 32.380 0.3 1 111 17 12 MET N N 118.633 0.3 1 112 18 13 ARG H H 10.782 0.020 1 113 18 13 ARG HB2 H 1.831 0.020 2 114 18 13 ARG HB3 H 1.804 0.020 2 115 18 13 ARG HG2 H 1.696 0.020 2 116 18 13 ARG HG3 H 1.532 0.020 2 117 18 13 ARG HD2 H 3.193 0.020 2 118 18 13 ARG HD3 H 3.085 0.020 2 119 18 13 ARG C C 175.032 0.3 1 120 18 13 ARG CA C 57.239 0.3 1 121 18 13 ARG CB C 32.744 0.3 1 122 18 13 ARG CG C 27.494 0.3 1 123 18 13 ARG CD C 43.322 0.3 1 124 18 13 ARG N N 126.836 0.3 1 125 19 14 CYS H H 8.425 0.020 1 126 19 14 CYS HB2 H 3.003 0.020 2 127 19 14 CYS HB3 H 2.949 0.020 2 128 19 14 CYS CA C 56.217 0.3 1 129 19 14 CYS CB C 30.413 0.3 1 130 19 14 CYS N N 114.805 0.3 1 131 20 15 ALA CA C 51.257 0.3 1 132 20 15 ALA CB C 19.247 0.3 1 133 21 16 ALA HA H 4.147 0.020 1 134 21 16 ALA HB H 1.438 0.020 1 135 21 16 ALA C C 180.553 0.3 1 136 21 16 ALA CA C 54.756 0.3 1 137 21 16 ALA CB C 18.233 0.3 1 138 21 16 ALA N N 118.906 0.3 1 139 22 17 CYS H H 7.640 0.020 1 140 22 17 CYS HA H 3.821 0.020 1 141 22 17 CYS HB2 H 3.112 0.020 2 142 22 17 CYS HB3 H 2.513 0.020 2 143 22 17 CYS C C 177.966 0.3 1 144 22 17 CYS CA C 64.748 0.3 1 145 22 17 CYS CB C 29.245 0.3 1 146 22 17 CYS N N 121.914 0.3 1 147 23 18 ALA H H 6.629 0.020 1 148 23 18 ALA HA H 3.603 0.020 1 149 23 18 ALA C C 179.173 0.3 1 150 23 18 ALA CA C 55.258 0.3 1 151 23 18 ALA CB C 18.741 0.3 1 152 23 18 ALA N N 119.180 0.3 1 153 24 19 SER H H 7.752 0.020 1 154 24 19 SER HA H 4.147 0.020 1 155 24 19 SER HB2 H 3.847 0.020 1 156 24 19 SER C C 176.764 0.3 1 157 24 19 SER CA C 61.259 0.3 1 158 24 19 SER CB C 62.754 0.3 1 159 24 19 SER N N 112.618 0.3 1 160 25 20 SER H H 7.989 0.020 1 161 25 20 SER HA H 3.521 0.020 1 162 25 20 SER C C 177.448 0.3 1 163 25 20 SER CA C 61.870 0.3 1 164 25 20 SER CB C 62.751 0.3 1 165 25 20 SER N N 116.992 0.3 1 166 26 21 ILE H H 7.583 0.020 1 167 26 21 ILE HA H 3.330 0.020 1 168 26 21 ILE HB H 1.668 0.020 1 169 26 21 ILE HG12 H 1.586 0.020 2 170 26 21 ILE HG13 H 0.415 0.020 2 171 26 21 ILE HG2 H 0.497 0.020 1 172 26 21 ILE HD1 H 0.061 0.020 1 173 26 21 ILE C C 176.930 0.3 1 174 26 21 ILE CA C 66.255 0.3 1 175 26 21 ILE CB C 38.237 0.3 1 176 26 21 ILE CG1 C 30.409 0.3 1 177 26 21 ILE CG2 C 17.802 0.3 1 178 26 21 ILE CD1 C 14.566 0.3 1 179 26 21 ILE N N 122.461 0.3 1 180 27 22 GLU H H 8.004 0.020 1 181 27 22 GLU HA H 3.466 0.020 1 182 27 22 GLU C C 178.916 0.3 1 183 27 22 GLU CA C 60.753 0.3 1 184 27 22 GLU CB C 29.707 0.3 1 185 27 22 GLU CG C 36.567 0.3 1 186 27 22 GLU N N 116.992 0.3 1 187 28 23 ARG H H 8.256 0.020 1 188 28 23 ARG HA H 3.956 0.020 1 189 28 23 ARG HB2 H 1.831 0.020 2 190 28 23 ARG HB3 H 1.721 0.020 2 191 28 23 ARG HG2 H 1.723 0.020 2 192 28 23 ARG HG3 H 1.669 0.020 2 193 28 23 ARG HD2 H 3.112 0.020 1 194 28 23 ARG C C 179.517 0.3 1 195 28 23 ARG CA C 58.752 0.3 1 196 28 23 ARG CB C 30.746 0.3 1 197 28 23 ARG CG C 27.184 0.3 1 198 28 23 ARG CD C 43.318 0.3 1 199 28 23 ARG N N 114.805 0.3 1 200 29 24 ALA H H 7.555 0.020 1 201 29 24 ALA HA H 3.957 0.020 1 202 29 24 ALA HB H 1.341 0.020 1 203 29 24 ALA C C 181.073 0.3 1 204 29 24 ALA CA C 54.749 0.3 1 205 29 24 ALA CB C 18.729 0.3 1 206 29 24 ALA N N 118.633 0.3 1 207 30 25 LEU H H 7.976 0.020 1 208 30 25 LEU HA H 3.984 0.020 1 209 30 25 LEU HB2 H 1.668 0.020 2 210 30 25 LEU HB3 H 1.015 0.020 2 211 30 25 LEU HG H 1.805 0.020 1 212 30 25 LEU HD1 H 0.632 0.020 1 213 30 25 LEU HD2 H 0.551 0.020 1 214 30 25 LEU C C 178.658 0.3 1 215 30 25 LEU CA C 57.221 0.3 1 216 30 25 LEU CB C 41.248 0.3 1 217 30 25 LEU CG C 27.136 0.3 1 218 30 25 LEU CD1 C 23.661 0.3 1 219 30 25 LEU CD2 C 26.067 0.3 1 220 30 25 LEU N N 115.899 0.3 1 221 31 26 GLU H H 8.116 0.020 1 222 31 26 GLU HA H 3.738 0.020 1 223 31 26 GLU HB2 H 1.940 0.020 1 224 31 26 GLU HG2 H 2.484 0.020 1 225 31 26 GLU C C 177.793 0.3 1 226 31 26 GLU CA C 58.727 0.3 1 227 31 26 GLU CB C 29.241 0.3 1 228 31 26 GLU CG C 37.442 0.3 1 229 31 26 GLU N N 115.899 0.3 1 230 32 27 ARG H H 6.854 0.020 1 231 32 27 ARG HA H 4.147 0.020 1 232 32 27 ARG HB2 H 1.913 0.020 1 233 32 27 ARG HG2 H 1.750 0.020 1 234 32 27 ARG HD2 H 3.085 0.020 1 235 32 27 ARG C C 176.757 0.3 1 236 32 27 ARG CA C 56.250 0.3 1 237 32 27 ARG CB C 30.744 0.3 1 238 32 27 ARG CG C 27.484 0.3 1 239 32 27 ARG CD C 43.613 0.3 1 240 32 27 ARG N N 114.258 0.3 1 241 33 28 LEU H H 7.501 0.020 1 242 33 28 LEU HA H 4.202 0.020 1 243 33 28 LEU HB2 H 1.722 0.020 1 244 33 28 LEU HG H 1.669 0.020 1 245 33 28 LEU HD1 H 0.661 0.020 1 246 33 28 LEU HD2 H 0.606 0.020 1 247 33 28 LEU C C 176.412 0.3 1 248 33 28 LEU CA C 54.249 0.3 1 249 33 28 LEU CB C 41.739 0.3 1 250 33 28 LEU CG C 26.297 0.3 1 251 33 28 LEU CD1 C 25.364 0.3 1 252 33 28 LEU CD2 C 24.546 0.3 1 253 33 28 LEU N N 123.008 0.3 1 254 34 29 LYS H H 8.341 0.020 1 255 34 29 LYS HA H 3.874 0.020 1 256 34 29 LYS HB2 H 1.694 0.020 1 257 34 29 LYS HG2 H 1.369 0.020 2 258 34 29 LYS HG3 H 1.286 0.020 2 259 34 29 LYS HD2 H 1.614 0.020 1 260 34 29 LYS HE2 H 2.921 0.020 1 261 34 29 LYS C C 176.412 0.3 1 262 34 29 LYS CA C 58.242 0.3 1 263 34 29 LYS CB C 31.746 0.3 1 264 34 29 LYS CG C 24.839 0.3 1 265 34 29 LYS CD C 29.240 0.3 1 266 34 29 LYS CE C 42.144 0.3 1 267 34 29 LYS N N 127.383 0.3 1 268 35 30 GLY H H 8.509 0.020 1 269 35 30 GLY HA2 H 4.310 0.020 2 270 35 30 GLY HA3 H 3.438 0.020 2 271 35 30 GLY C C 175.715 0.3 1 272 35 30 GLY CA C 45.488 0.3 1 273 35 30 GLY N N 111.524 0.3 1 274 36 31 VAL H H 7.892 0.020 1 275 36 31 VAL HA H 3.874 0.020 1 276 36 31 VAL HB H 2.431 0.020 1 277 36 31 VAL HG1 H 0.687 0.020 1 278 36 31 VAL HG2 H 0.551 0.020 1 279 36 31 VAL C C 175.032 0.3 1 280 36 31 VAL CA C 63.757 0.3 1 281 36 31 VAL CB C 31.250 0.3 1 282 36 31 VAL CG1 C 23.377 0.3 1 283 36 31 VAL CG2 C 21.907 0.3 1 284 36 31 VAL N N 122.461 0.3 1 285 37 32 ALA H H 9.042 0.020 1 286 37 32 ALA HA H 4.365 0.020 1 287 37 32 ALA HB H 1.190 0.020 1 288 37 32 ALA C C 177.619 0.3 1 289 37 32 ALA CA C 53.246 0.3 1 290 37 32 ALA CB C 20.722 0.3 1 291 37 32 ALA N N 131.758 0.3 1 292 38 33 GLU H H 7.555 0.020 1 293 38 33 GLU HA H 4.501 0.020 1 294 38 33 GLU HB2 H 1.817 0.020 1 295 38 33 GLU HG2 H 2.021 0.020 2 296 38 33 GLU HG3 H 1.968 0.020 2 297 38 33 GLU C C 173.651 0.3 1 298 38 33 GLU CA C 55.577 0.3 1 299 38 33 GLU CB C 33.666 0.3 1 300 38 33 GLU CG C 36.018 0.3 1 301 38 33 GLU N N 114.258 0.3 1 302 39 34 ALA H H 9.014 0.020 1 303 39 34 ALA HA H 5.101 0.020 1 304 39 34 ALA HB H 1.150 0.020 1 305 39 34 ALA C C 175.033 0.3 1 306 39 34 ALA CA C 51.280 0.3 1 307 39 34 ALA CB C 23.237 0.3 1 308 39 34 ALA N N 125.742 0.3 1 309 40 35 SER H H 8.481 0.020 1 310 40 35 SER HA H 4.855 0.020 1 311 40 35 SER HB2 H 3.522 0.020 1 312 40 35 SER C C 173.824 0.3 1 313 40 35 SER CA C 56.254 0.3 1 314 40 35 SER CB C 65.255 0.3 1 315 40 35 SER N N 113.711 0.3 1 316 41 36 VAL H H 10.164 0.020 1 317 41 36 VAL HB H 1.777 0.020 1 318 41 36 VAL HG1 H 0.715 0.020 1 319 41 36 VAL HG2 H 0.497 0.020 1 320 41 36 VAL C C 175.204 0.3 1 321 41 36 VAL CA C 60.265 0.3 1 322 41 36 VAL CB C 33.743 0.3 1 323 41 36 VAL CG1 C 23.472 0.3 1 324 41 36 VAL CG2 C 21.636 0.3 1 325 41 36 VAL N N 129.570 0.3 1 326 42 37 THR H H 8.453 0.020 1 327 42 37 THR HA H 4.392 0.020 1 328 42 37 THR HB H 4.011 0.020 1 329 42 37 THR HG2 H 1.178 0.020 1 330 42 37 THR C C 175.030 0.3 1 331 42 37 THR CA C 60.760 0.3 1 332 42 37 THR CB C 69.255 0.3 1 333 42 37 THR CG2 C 22.651 0.3 1 334 42 37 THR N N 123.008 0.3 1 335 43 38 VAL H H 8.789 0.020 1 336 43 38 VAL HA H 3.302 0.020 1 337 43 38 VAL HB H 1.831 0.020 1 338 43 38 VAL HG1 H 0.823 0.020 1 339 43 38 VAL HG2 H 0.688 0.020 1 340 43 38 VAL C C 176.067 0.3 1 341 43 38 VAL CA C 63.268 0.3 1 342 43 38 VAL CB C 32.227 0.3 1 343 43 38 VAL CG1 C 23.081 0.3 1 344 43 38 VAL CG2 C 20.732 0.3 1 345 43 38 VAL N N 128.476 0.3 1 346 44 39 ALA H H 8.509 0.020 1 347 44 39 ALA HA H 3.984 0.020 1 348 44 39 ALA HB H 1.287 0.020 1 349 44 39 ALA C C 179.167 0.3 1 350 44 39 ALA CA C 55.225 0.3 1 351 44 39 ALA CB C 18.995 0.3 1 352 44 39 ALA N N 119.180 0.3 1 353 45 40 THR H H 6.713 0.020 1 354 45 40 THR HA H 4.338 0.020 1 355 45 40 THR HB H 4.283 0.020 1 356 45 40 THR HG2 H 1.014 0.020 1 357 45 40 THR C C 176.237 0.3 1 358 45 40 THR CA C 60.254 0.3 1 359 45 40 THR CB C 70.261 0.3 1 360 45 40 THR CG2 C 21.849 0.3 1 361 45 40 THR N N 135.586 0.3 1 362 46 41 GLY H H 7.835 0.020 1 363 46 41 GLY HA2 H 4.021 0.020 2 364 46 41 GLY HA3 H 3.304 0.020 2 365 46 41 GLY C C 172.096 0.3 1 366 46 41 GLY CA C 46.225 0.3 1 367 46 41 GLY N N 110.977 0.3 1 368 47 42 ARG H H 7.303 0.020 1 369 47 42 ARG HB2 H 1.641 0.020 2 370 47 42 ARG HB3 H 1.559 0.020 2 371 47 42 ARG HG2 H 1.368 0.020 1 372 47 42 ARG HD2 H 3.003 0.020 1 373 47 42 ARG C C 175.032 0.3 1 374 47 42 ARG CA C 56.250 0.3 1 375 47 42 ARG CB C 31.739 0.3 1 376 47 42 ARG CG C 27.165 0.3 1 377 47 42 ARG CD C 43.320 0.3 1 378 47 42 ARG N N 118.086 0.3 1 379 48 43 LEU H H 8.986 0.020 1 380 48 43 LEU HA H 5.019 0.020 1 381 48 43 LEU HB2 H 1.504 0.020 2 382 48 43 LEU HB3 H 1.096 0.020 2 383 48 43 LEU HG H 1.178 0.020 1 384 48 43 LEU HD1 H 0.497 0.020 1 385 48 43 LEU HD2 H 0.524 0.020 1 386 48 43 LEU C C 175.033 0.3 1 387 48 43 LEU CA C 53.250 0.3 1 388 48 43 LEU CB C 45.081 0.3 1 389 48 43 LEU CG C 27.756 0.3 1 390 48 43 LEU CD1 C 27.485 0.3 1 391 48 43 LEU CD2 C 24.491 0.3 1 392 48 43 LEU N N 129.023 0.3 1 393 49 44 THR H H 9.154 0.020 1 394 49 44 THR HA H 4.964 0.020 1 395 49 44 THR HB H 3.820 0.020 1 396 49 44 THR HG2 H 0.960 0.020 1 397 49 44 THR C C 173.475 0.3 1 398 49 44 THR CA C 61.752 0.3 1 399 49 44 THR CB C 69.756 0.3 1 400 49 44 THR CG2 C 21.558 0.3 1 401 49 44 THR N N 123.008 0.3 1 402 50 45 VAL H H 9.071 0.020 1 403 50 45 VAL HA H 5.182 0.020 1 404 50 45 VAL HB H 1.749 0.020 1 405 50 45 VAL HG1 H 0.933 0.020 1 406 50 45 VAL HG2 H 0.905 0.020 1 407 50 45 VAL C C 172.614 0.3 1 408 50 45 VAL CA C 58.762 0.3 1 409 50 45 VAL CB C 35.452 0.3 1 410 50 45 VAL CG1 C 22.193 0.3 1 411 50 45 VAL CG2 C 19.559 0.3 1 412 50 45 VAL N N 125.195 0.3 1 413 51 46 THR H H 8.930 0.020 1 414 51 46 THR HA H 5.782 0.020 1 415 51 46 THR HB H 3.766 0.020 1 416 51 46 THR HG2 H 0.987 0.020 1 417 51 46 THR C C 174.684 0.3 1 418 51 46 THR CA C 61.248 0.3 1 419 51 46 THR CB C 70.265 0.3 1 420 51 46 THR CG2 C 23.052 0.3 1 421 51 46 THR N N 124.648 0.3 1 422 52 47 TYR H H 9.603 0.020 1 423 52 47 TYR HA H 5.291 0.020 1 424 52 47 TYR HB2 H 2.621 0.020 2 425 52 47 TYR HB3 H 2.539 0.020 2 426 52 47 TYR C C 171.408 0.3 1 427 52 47 TYR CA C 55.245 0.3 1 428 52 47 TYR CB C 41.754 0.3 1 429 52 47 TYR N N 124.648 0.3 1 430 53 48 ASP H H 8.481 0.020 1 431 53 48 ASP HA H 4.965 0.020 1 432 53 48 ASP HB2 H 2.921 0.020 2 433 53 48 ASP HB3 H 2.431 0.020 2 434 53 48 ASP CA C 50.009 0.3 1 435 53 48 ASP CB C 41.558 0.3 1 436 53 48 ASP N N 119.180 0.3 1 437 54 49 PRO HA H 5.373 0.020 1 438 54 49 PRO HB2 H 2.212 0.020 1 439 54 49 PRO HD2 H 4.065 0.020 2 440 54 49 PRO HD3 H 3.901 0.020 2 441 54 49 PRO C C 178.311 0.3 1 442 54 49 PRO CA C 63.263 0.3 1 443 54 49 PRO CB C 32.243 0.3 1 444 54 49 PRO CG C 27.184 0.3 1 445 54 49 PRO CD C 51.520 0.3 1 446 55 50 LYS H H 8.284 0.020 1 447 55 50 LYS HA H 4.120 0.020 1 448 55 50 LYS HB2 H 1.886 0.020 1 449 55 50 LYS HG2 H 1.423 0.020 2 450 55 50 LYS HG3 H 1.314 0.020 2 451 55 50 LYS HD2 H 1.614 0.020 1 452 55 50 LYS HE2 H 2.895 0.020 1 453 55 50 LYS C C 177.802 0.3 1 454 55 50 LYS CA C 57.726 0.3 1 455 55 50 LYS CB C 31.865 0.3 1 456 55 50 LYS CG C 25.428 0.3 1 457 55 50 LYS CD C 28.935 0.3 1 458 55 50 LYS CE C 42.142 0.3 1 459 55 50 LYS N N 116.992 0.3 1 460 56 51 GLN H H 7.864 0.020 1 461 56 51 GLN HA H 4.311 0.020 1 462 56 51 GLN HB2 H 2.022 0.020 2 463 56 51 GLN HB3 H 1.859 0.020 2 464 56 51 GLN HG2 H 2.186 0.020 1 465 56 51 GLN C C 175.031 0.3 1 466 56 51 GLN CA C 56.756 0.3 1 467 56 51 GLN CB C 33.752 0.3 1 468 56 51 GLN CG C 34.522 0.3 1 469 56 51 GLN N N 115.352 0.3 1 470 57 52 VAL H H 8.172 0.020 1 471 57 52 VAL HA H 4.393 0.020 1 472 57 52 VAL HB H 2.240 0.020 1 473 57 52 VAL HG1 H 0.878 0.020 1 474 57 52 VAL HG2 H 0.633 0.020 1 475 57 52 VAL C C 170.718 0.3 1 476 57 52 VAL CA C 59.772 0.3 1 477 57 52 VAL CB C 34.228 0.3 1 478 57 52 VAL CG1 C 22.287 0.3 1 479 57 52 VAL CG2 C 20.461 0.3 1 480 57 52 VAL N N 120.273 0.3 1 481 58 53 SER H H 7.611 0.020 1 482 58 53 SER HB2 H 4.147 0.020 2 483 58 53 SER HB3 H 3.794 0.020 2 484 58 53 SER C C 175.377 0.3 1 485 58 53 SER CA C 55.251 0.3 1 486 58 53 SER CB C 66.750 0.3 1 487 58 53 SER N N 116.992 0.3 1 488 59 54 GLU H H 8.930 0.020 1 489 59 54 GLU HA H 3.358 0.020 1 490 59 54 GLU HB2 H 2.131 0.020 2 491 59 54 GLU HB3 H 1.858 0.020 2 492 59 54 GLU HG2 H 2.458 0.020 2 493 59 54 GLU HG3 H 1.832 0.020 2 494 59 54 GLU C C 178.308 0.3 1 495 59 54 GLU CA C 59.743 0.3 1 496 59 54 GLU CB C 29.240 0.3 1 497 59 54 GLU CG C 37.139 0.3 1 498 59 54 GLU N N 120.820 0.3 1 499 60 55 ILE H H 7.583 0.020 1 500 60 55 ILE HA H 3.738 0.020 1 501 60 55 ILE HB H 1.641 0.020 1 502 60 55 ILE HG12 H 1.408 0.020 2 503 60 55 ILE HG13 H 1.150 0.020 2 504 60 55 ILE HG2 H 0.742 0.020 1 505 60 55 ILE HD1 H 0.742 0.020 1 506 60 55 ILE C C 177.448 0.3 1 507 60 55 ILE CA C 63.749 0.3 1 508 60 55 ILE CB C 37.515 0.3 1 509 60 55 ILE CG1 C 28.943 0.3 1 510 60 55 ILE CG2 C 17.508 0.3 1 511 60 55 ILE CD1 C 12.509 0.3 1 512 60 55 ILE N N 118.086 0.3 1 513 61 56 THR H H 7.471 0.020 1 514 61 56 THR HA H 3.766 0.020 1 515 61 56 THR HB H 4.039 0.020 1 516 61 56 THR HG2 H 1.122 0.020 1 517 61 56 THR C C 177.104 0.3 1 518 61 56 THR CA C 66.264 0.3 1 519 61 56 THR CB C 68.245 0.3 1 520 61 56 THR CG2 C 22.859 0.3 1 521 61 56 THR N N 119.727 0.3 1 522 62 57 ILE H H 7.259 0.020 1 523 62 57 ILE HA H 3.031 0.020 1 524 62 57 ILE HB H 1.559 0.020 1 525 62 57 ILE HG12 H 1.259 0.020 2 526 62 57 ILE HG13 H 0.278 0.020 2 527 62 57 ILE HG2 H 0.524 0.020 1 528 62 57 ILE HD1 H -0.212 0.020 1 529 62 57 ILE C C 176.756 0.3 1 530 62 57 ILE CA C 65.760 0.3 1 531 62 57 ILE CB C 38.251 0.3 1 532 62 57 ILE CG1 C 29.537 0.3 1 533 62 57 ILE CG2 C 16.631 0.3 1 534 62 57 ILE CD1 C 12.520 0.3 1 535 62 57 ILE N N 121.367 0.3 1 536 63 58 GLN H H 7.976 0.020 1 537 63 58 GLN HA H 3.602 0.020 1 538 63 58 GLN HB2 H 2.159 0.020 2 539 63 58 GLN HB3 H 1.942 0.020 2 540 63 58 GLN HG2 H 2.485 0.020 1 541 63 58 GLN C C 179.172 0.3 1 542 63 58 GLN CA C 59.755 0.3 1 543 63 58 GLN CB C 27.734 0.3 1 544 63 58 GLN CG C 34.225 0.3 1 545 63 58 GLN N N 117.539 0.3 1 546 64 59 GLU H H 8.622 0.020 1 547 64 59 GLU HA H 3.874 0.020 1 548 64 59 GLU HB2 H 2.077 0.020 2 549 64 59 GLU HB3 H 1.886 0.020 2 550 64 59 GLU HG2 H 2.458 0.020 2 551 64 59 GLU HG3 H 2.077 0.020 2 552 64 59 GLU C C 179.866 0.3 1 553 64 59 GLU CA C 59.259 0.3 1 554 64 59 GLU CB C 29.700 0.3 1 555 64 59 GLU CG C 36.868 0.3 1 556 64 59 GLU N N 119.180 0.3 1 557 65 60 ARG H H 7.891 0.020 1 558 65 60 ARG HA H 4.093 0.020 1 559 65 60 ARG HB2 H 1.805 0.020 1 560 65 60 ARG HG2 H 1.614 0.020 2 561 65 60 ARG HG3 H 1.341 0.020 2 562 65 60 ARG HD2 H 3.194 0.020 2 563 65 60 ARG HD3 H 3.058 0.020 2 564 65 60 ARG C C 178.310 0.3 1 565 65 60 ARG CA C 57.256 0.3 1 566 65 60 ARG CB C 28.748 0.3 1 567 65 60 ARG CG C 26.889 0.3 1 568 65 60 ARG CD C 42.415 0.3 1 569 65 60 ARG N N 119.727 0.3 1 570 66 61 ILE H H 7.443 0.020 1 571 66 61 ILE HA H 3.547 0.020 1 572 66 61 ILE HB H 1.886 0.020 1 573 66 61 ILE HG12 H 0.905 0.020 2 574 66 61 ILE HG13 H 1.641 0.020 2 575 66 61 ILE HG2 H 0.741 0.020 1 576 66 61 ILE HD1 H 0.605 0.020 1 577 66 61 ILE C C 178.311 0.3 1 578 66 61 ILE CA C 64.745 0.3 1 579 66 61 ILE CB C 37.681 0.3 1 580 66 61 ILE CG1 C 29.239 0.3 1 581 66 61 ILE CG2 C 18.675 0.3 1 582 66 61 ILE CD1 C 14.283 0.3 1 583 66 61 ILE N N 118.086 0.3 1 584 67 62 ALA H H 8.116 0.020 1 585 67 62 ALA HA H 4.529 0.020 1 586 67 62 ALA HB H 1.368 0.020 1 587 67 62 ALA C C 182.626 0.3 1 588 67 62 ALA CA C 54.250 0.3 1 589 67 62 ALA CB C 17.735 0.3 1 590 67 62 ALA N N 121.914 0.3 1 591 68 63 ALA H H 7.948 0.020 1 592 68 63 ALA HA H 4.012 0.020 1 593 68 63 ALA HB H 1.422 0.020 1 594 68 63 ALA C C 179.690 0.3 1 595 68 63 ALA CA C 54.259 0.3 1 596 68 63 ALA CB C 18.221 0.3 1 597 68 63 ALA N N 121.367 0.3 1 598 69 64 LEU H H 7.247 0.020 1 599 69 64 LEU HA H 4.147 0.020 1 600 69 64 LEU HB2 H 1.466 0.020 1 601 69 64 LEU HG H 1.450 0.020 1 602 69 64 LEU HD1 H 0.769 0.020 1 603 69 64 LEU HD2 H 0.715 0.020 1 604 69 64 LEU C C 176.931 0.3 1 605 69 64 LEU CA C 55.245 0.3 1 606 69 64 LEU CB C 43.241 0.3 1 607 69 64 LEU CG C 27.167 0.3 1 608 69 64 LEU CD1 C 25.128 0.3 1 609 69 64 LEU CD2 C 23.660 0.3 1 610 69 64 LEU N N 116.445 0.3 1 611 70 65 GLY H H 7.668 0.020 1 612 70 65 GLY HA2 H 3.849 0.020 2 613 70 65 GLY HA3 H 3.412 0.020 2 614 70 65 GLY C C 173.651 0.3 1 615 70 65 GLY CA C 44.472 0.3 1 616 70 65 GLY N N 103.867 0.3 1 617 71 66 TYR H H 6.798 0.020 1 618 71 66 TYR HB2 H 3.385 0.020 2 619 71 66 TYR HB3 H 2.213 0.020 2 620 71 66 TYR C C 174.513 0.3 1 621 71 66 TYR CA C 57.020 0.3 1 622 71 66 TYR CB C 39.502 0.3 1 623 71 66 TYR N N 119.180 0.3 1 624 72 67 THR H H 8.144 0.020 1 625 72 67 THR HB H 4.011 0.020 1 626 72 67 THR HG2 H 0.986 0.020 1 627 72 67 THR C C 173.998 0.3 1 628 72 67 THR CA C 60.249 0.3 1 629 72 67 THR CB C 71.254 0.3 1 630 72 67 THR CG2 C 21.673 0.3 1 631 72 67 THR N N 109.883 0.3 1 632 73 68 LEU H H 8.397 0.020 1 633 73 68 LEU HA H 5.046 0.020 1 634 73 68 LEU HB2 H 1.504 0.020 1 635 73 68 LEU HG H 1.559 0.020 1 636 73 68 LEU HD1 H 0.797 0.020 1 637 73 68 LEU HD2 H 0.796 0.020 1 638 73 68 LEU C C 174.168 0.3 1 639 73 68 LEU CA C 53.252 0.3 1 640 73 68 LEU CB C 43.743 0.3 1 641 73 68 LEU CG C 27.495 0.3 1 642 73 68 LEU CD1 C 25.719 0.3 1 643 73 68 LEU CD2 C 24.839 0.3 1 644 73 68 LEU N N 122.461 0.3 1 645 74 69 ALA H H 8.200 0.020 1 646 74 69 ALA HA H 4.338 0.020 1 647 74 69 ALA HB H 1.205 0.020 1 648 74 69 ALA C C 176.931 0.3 1 649 74 69 ALA CA C 55.254 0.3 1 650 74 69 ALA CB C 18.225 0.3 1 651 74 69 ALA N N 125.195 0.3 1 652 75 70 GLU H H 8.397 0.020 1 653 75 70 GLU HA H 4.474 0.020 1 654 75 70 GLU HB2 H 1.914 0.020 2 655 75 70 GLU HB3 H 1.805 0.020 2 656 75 70 GLU HG2 H 2.187 0.020 2 657 75 70 GLU HG3 H 1.831 0.020 2 658 75 70 GLU CA C 54.458 0.3 1 659 75 70 GLU CB C 29.591 0.3 1 660 75 70 GLU CG C 36.273 0.3 1 661 75 70 GLU N N 120.820 0.3 1 662 76 71 PRO HA H 4.311 0.020 1 663 76 71 PRO HB2 H 2.104 0.020 1 664 76 71 PRO HG2 H 1.940 0.020 2 665 76 71 PRO HG3 H 1.804 0.020 2 666 76 71 PRO HD2 H 3.766 0.020 2 667 76 71 PRO HD3 H 3.603 0.020 2 668 76 71 PRO CA C 63.260 0.3 1 669 76 71 PRO CB C 31.744 0.3 1 670 76 71 PRO CG C 27.483 0.3 1 671 76 71 PRO CD C 50.939 0.3 1 672 77 72 LYS HA H 4.158 0.020 1 673 77 72 LYS HB2 H 1.695 0.020 2 674 77 72 LYS HB3 H 1.614 0.020 2 675 77 72 LYS HG2 H 1.314 0.020 1 676 77 72 LYS HD2 H 1.532 0.020 1 677 77 72 LYS HE2 H 2.867 0.020 1 678 77 72 LYS C C 176.930 0.3 1 679 77 72 LYS CA C 56.246 0.3 1 680 77 72 LYS CB C 30.616 0.3 1 681 77 72 LYS CG C 24.837 0.3 1 682 77 72 LYS CD C 29.331 0.3 1 683 77 72 LYS CE C 42.144 0.3 1 684 77 72 LYS N N 121.367 0.3 1 685 78 73 SER H H 8.285 0.020 1 686 78 73 SER HB2 H 3.656 0.020 1 687 78 73 SER C C 174.857 0.3 1 688 78 73 SER CA C 58.258 0.3 1 689 78 73 SER CB C 63.760 0.3 1 690 78 73 SER N N 116.445 0.3 1 691 79 74 SER H H 8.313 0.020 1 692 79 74 SER HB2 H 3.712 0.020 1 693 79 74 SER C C 174.515 0.3 1 694 79 74 SER CA C 58.257 0.3 1 695 79 74 SER CB C 63.760 0.3 1 696 79 74 SER N N 118.086 0.3 1 697 80 75 VAL H H 8.032 0.020 1 698 80 75 VAL HA H 4.093 0.020 1 699 80 75 VAL HB H 1.941 0.020 1 700 80 75 VAL HG2 H 0.796 0.020 1 701 80 75 VAL C C 176.241 0.3 1 702 80 75 VAL CA C 62.251 0.3 1 703 80 75 VAL CB C 32.753 0.3 1 704 80 75 VAL CG1 C 21.031 0.3 1 705 80 75 VAL CG2 C 20.438 0.3 1 706 80 75 VAL N N 121.367 0.3 1 707 81 76 THR H H 8.172 0.020 1 708 81 76 THR HA H 4.229 0.020 1 709 81 76 THR HB H 4.038 0.020 1 710 81 76 THR HG2 H 1.042 0.020 1 711 81 76 THR C C 176.589 0.3 1 712 81 76 THR CA C 61.725 0.3 1 713 81 76 THR CB C 69.776 0.3 1 714 81 76 THR CG2 C 21.903 0.3 1 715 81 76 THR N N 118.633 0.3 1 716 82 77 LEU H H 8.257 0.020 1 717 82 77 LEU HA H 4.256 0.020 1 718 82 77 LEU HB2 H 1.463 0.020 1 719 82 77 LEU HG H 1.475 0.020 1 720 82 77 LEU HD1 H 0.795 0.020 1 721 82 77 LEU HD2 H 0.742 0.020 1 722 82 77 LEU C C 176.241 0.3 1 723 82 77 LEU CA C 55.247 0.3 1 724 82 77 LEU CB C 42.701 0.3 1 725 82 77 LEU CG C 26.948 0.3 1 726 82 77 LEU CD1 C 24.823 0.3 1 727 82 77 LEU CD2 C 23.592 0.3 1 728 82 77 LEU N N 125.195 0.3 1 729 83 78 ASN H H 7.920 0.020 1 730 83 78 ASN HB2 H 2.649 0.020 2 731 83 78 ASN HB3 H 2.540 0.020 2 732 83 78 ASN C C 176.583 0.3 1 733 83 78 ASN CA C 54.753 0.3 1 734 83 78 ASN CB C 41.230 0.3 1 735 83 78 ASN N N 124.102 0.3 1 736 84 79 GLY H H 8.257 0.020 1 737 84 79 GLY HA2 H 3.739 0.020 1 738 84 79 GLY C C 174.343 0.3 1 739 84 79 GLY CA C 45.625 0.3 1 740 84 79 GLY N N 113.711 0.3 1 741 85 80 HIS H H 8.229 0.020 1 742 85 80 HIS CA C 56.246 0.3 1 743 85 80 HIS CB C 30.241 0.3 1 744 85 80 HIS N N 118.633 0.3 1 745 86 81 LYS HG2 H 1.232 0.020 1 746 86 81 LYS C C 176.070 0.3 1 747 86 81 LYS CA C 56.242 0.3 1 748 86 81 LYS CB C 32.710 0.3 1 749 86 81 LYS CG C 24.720 0.3 1 750 86 81 LYS CE C 42.145 0.3 1 751 86 81 LYS N N 121.914 0.3 1 752 87 82 HIS H H 8.201 0.020 1 753 87 82 HIS N N 116.992 0.3 1 754 88 83 PRO HB2 H 1.668 0.020 1 755 88 83 PRO HG2 H 1.832 0.020 1 756 88 83 PRO HD2 H 3.330 0.020 1 757 88 83 PRO C C 177.790 0.3 1 758 88 83 PRO CA C 66.239 0.3 1 759 88 83 PRO CB C 31.719 0.3 1 760 88 83 PRO CG C 27.169 0.3 1 761 88 83 PRO CD C 50.653 0.3 1 762 89 84 HIS H H 8.538 0.020 1 763 89 84 HIS C C 175.554 0.3 1 764 89 84 HIS CA C 56.236 0.3 1 765 89 84 HIS CB C 30.257 0.3 1 766 89 84 HIS N N 119.180 0.3 1 767 90 85 SER H H 8.144 0.020 1 768 90 85 SER HB2 H 3.957 0.020 1 769 90 85 SER CA C 58.565 0.3 1 770 90 85 SER CB C 63.886 0.3 1 771 90 85 SER N N 116.445 0.3 1 772 91 86 HIS C C 175.204 0.3 1 773 91 86 HIS CA C 56.242 0.3 1 774 91 86 HIS CB C 30.235 0.3 1 775 92 87 ARG H H 8.144 0.020 1 776 92 87 ARG HB2 H 1.913 0.020 1 777 92 87 ARG C C 177.447 0.3 1 778 92 87 ARG CA C 56.257 0.3 1 779 92 87 ARG CB C 30.241 0.3 1 780 92 87 ARG CG C 27.772 0.3 1 781 92 87 ARG N N 122.461 0.3 1 782 93 88 GLU H H 8.088 0.020 1 783 93 88 GLU HA H 4.202 0.020 1 784 93 88 GLU CA C 56.224 0.3 1 785 93 88 GLU CB C 30.723 0.3 1 786 93 88 GLU N N 121.367 0.3 1 787 94 89 GLU HA H 4.147 0.020 1 788 94 89 GLU HB2 H 1.912 0.020 2 789 94 89 GLU HB3 H 1.777 0.020 2 790 94 89 GLU HG2 H 1.967 0.020 2 791 94 89 GLU HG3 H 1.914 0.020 2 792 94 89 GLU C C 177.274 0.3 1 793 94 89 GLU CA C 56.702 0.3 1 794 94 89 GLU CB C 30.252 0.3 1 795 94 89 GLU CG C 36.274 0.3 1 796 94 89 GLU N N 122.461 0.3 1 797 95 90 GLY H H 8.341 0.020 1 798 95 90 GLY C C 174.213 0.3 1 799 95 90 GLY CA C 45.276 0.3 1 800 95 90 GLY N N 109.336 0.3 1 801 96 91 HIS H H 8.060 0.020 1 802 96 91 HIS C C 178.658 0.3 1 803 96 91 HIS N N 118.633 0.3 1 804 97 92 SER H H 8.116 0.020 1 805 97 92 SER CA C 58.258 0.3 1 806 97 92 SER CB C 63.754 0.3 1 807 97 92 SER N N 115.812 0.3 1 808 98 93 HIS N N 118.633 0.3 1 809 99 94 SER C C 179.517 0.3 1 810 99 94 SER CA C 58.256 0.3 1 811 99 94 SER CB C 63.755 0.3 1 812 100 95 HIS H H 8.312 0.020 1 813 100 95 HIS C C 175.896 0.3 1 814 100 95 HIS CA C 56.254 0.3 1 815 100 95 HIS CB C 30.254 0.3 1 816 100 95 HIS N N 120.820 0.3 1 817 101 96 GLY H H 8.313 0.020 1 818 101 96 GLY CA C 45.266 0.3 1 819 101 96 GLY N N 109.883 0.3 1 820 102 97 ALA HA H 4.214 0.020 1 821 102 97 ALA HB H 1.259 0.020 1 822 102 97 ALA C C 178.484 0.3 1 823 102 97 ALA CA C 52.736 0.3 1 824 102 97 ALA CB C 19.237 0.3 1 825 102 97 ALA N N 123.555 0.3 1 826 103 98 GLY H H 8.285 0.020 1 827 103 98 GLY C C 174.342 0.3 1 828 103 98 GLY CA C 45.241 0.3 1 829 103 98 GLY N N 107.696 0.3 1 830 104 99 GLU H H 8.060 0.020 1 831 104 99 GLU C C 176.413 0.3 1 832 104 99 GLU CA C 56.759 0.3 1 833 104 99 GLU CB C 30.236 0.3 1 834 104 99 GLU N N 119.727 0.3 1 835 105 100 PHE H H 8.117 0.020 1 836 105 100 PHE HA H 4.474 0.020 1 837 105 100 PHE HB2 H 3.003 0.020 2 838 105 100 PHE HB3 H 2.840 0.020 2 839 105 100 PHE C C 175.547 0.3 1 840 105 100 PHE CA C 57.743 0.3 1 841 105 100 PHE CB C 39.499 0.3 1 842 105 100 PHE N N 120.273 0.3 1 843 106 101 ASN H H 8.172 0.020 1 844 106 101 ASN HA H 4.528 0.020 1 845 106 101 ASN C C 175.547 0.3 1 846 106 101 ASN CA C 53.225 0.3 1 847 106 101 ASN CB C 38.753 0.3 1 848 106 101 ASN N N 119.727 0.3 1 849 107 102 LEU H H 8.060 0.020 1 850 107 102 LEU HD1 H 0.747 0.020 1 851 107 102 LEU HD2 H 0.688 0.020 1 852 107 102 LEU C C 177.446 0.3 1 853 107 102 LEU CA C 55.249 0.3 1 854 107 102 LEU CB C 42.261 0.3 1 855 107 102 LEU CG C 26.901 0.3 1 856 107 102 LEU CD1 C 24.834 0.3 1 857 107 102 LEU CD2 C 23.512 0.3 1 858 107 102 LEU N N 121.914 0.3 1 859 108 103 LYS H H 8.145 0.020 1 860 108 103 LYS HA H 4.229 0.020 1 861 108 103 LYS HB2 H 1.559 0.020 2 862 108 103 LYS HB3 H 1.505 0.020 2 863 108 103 LYS HG2 H 1.181 0.020 2 864 108 103 LYS HG3 H 1.123 0.020 2 865 108 103 LYS HD2 H 1.482 0.020 1 866 108 103 LYS C C 176.413 0.3 1 867 108 103 LYS CA C 56.240 0.3 1 868 108 103 LYS CB C 32.733 0.3 1 869 108 103 LYS CG C 24.836 0.3 1 870 108 103 LYS CD C 28.888 0.3 1 871 108 103 LYS CE C 42.144 0.3 1 872 108 103 LYS N N 121.914 0.3 1 873 109 104 GLN H H 8.256 0.020 1 874 109 104 GLN HA H 4.201 0.020 1 875 109 104 GLN HB2 H 1.995 0.020 1 876 109 104 GLN HG2 H 2.077 0.020 1 877 109 104 GLN C C 175.716 0.3 1 878 109 104 GLN CA C 55.756 0.3 1 879 109 104 GLN CB C 29.732 0.3 1 880 109 104 GLN CG C 36.499 0.3 1 881 109 104 GLN N N 121.914 0.3 1 882 110 105 GLU HA H 4.147 0.020 1 883 110 105 GLU HB2 H 1.913 0.020 2 884 110 105 GLU HB3 H 1.695 0.020 2 885 110 105 GLU HG2 H 2.130 0.020 1 886 110 105 GLU C C 175.545 0.3 1 887 110 105 GLU CA C 56.246 0.3 1 888 110 105 GLU CB C 30.241 0.3 1 889 110 105 GLU CG C 36.279 0.3 1 890 110 105 GLU N N 123.008 0.3 1 891 111 106 LEU H H 7.835 0.020 1 892 111 106 LEU HA H 4.065 0.020 1 893 111 106 LEU HB2 H 1.450 0.020 1 894 111 106 LEU HG H 1.450 0.020 1 895 111 106 LEU HD1 H 0.769 0.020 1 896 111 106 LEU HD2 H 0.715 0.020 1 897 111 106 LEU CA C 56.821 0.3 1 898 111 106 LEU CB C 43.447 0.3 1 899 111 106 LEU CG C 27.188 0.3 1 900 111 106 LEU CD1 C 25.136 0.3 1 901 111 106 LEU CD2 C 23.668 0.3 1 902 111 106 LEU N N 129.023 0.3 1 stop_ save_