data_17962 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of putative oxidoreductase from Ehrlichia chaffeensis. (Seattle Structural Genomics Center for Infectious Disease (SSGCID)) ; _BMRB_accession_number 17962 _BMRB_flat_file_name bmr17962.str _Entry_type original _Submission_date 2011-09-30 _Accession_date 2011-09-30 _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 Yang Fan . . 2 Barnwal Ravi . . 3 Varani Gabriele . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 395 "13C chemical shifts" 381 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-10-26 original author . stop_ _Original_release_date 2011-10-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of putative oxidoreductase from Ehrlichia chaffeensis' _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 Yang Fan . . 2 Barnwal Ravi . . 3 Varani Gabriele . . stop_ _Journal_abbreviation 'Not known' _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 'putative oxidoreductase from Ehrlichia chaffeensis' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'putative oxidoreductase from Ehrlichia chaffeensis' $oxidoreductase 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_oxidoreductase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'putative oxidoreductase from Ehrlichia chaffeensis' _Molecular_mass 12015.776 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; MQEQVSNVRARIYKPAKSTM QSGHSKLKAWKLEFEPSCTQ YTEPLMNWTGSHDTKQQVCL SFTTRELAIAYAVAHKIDYT VLQDNPRTIVPKSYADNFTK PRDM ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 GLU 4 GLN 5 VAL 6 SER 7 ASN 8 VAL 9 ARG 10 ALA 11 ARG 12 ILE 13 TYR 14 LYS 15 PRO 16 ALA 17 LYS 18 SER 19 THR 20 MET 21 GLN 22 SER 23 GLY 24 HIS 25 SER 26 LYS 27 LEU 28 LYS 29 ALA 30 TRP 31 LYS 32 LEU 33 GLU 34 PHE 35 GLU 36 PRO 37 SER 38 CYS 39 THR 40 GLN 41 TYR 42 THR 43 GLU 44 PRO 45 LEU 46 MET 47 ASN 48 TRP 49 THR 50 GLY 51 SER 52 HIS 53 ASP 54 THR 55 LYS 56 GLN 57 GLN 58 VAL 59 CYS 60 LEU 61 SER 62 PHE 63 THR 64 THR 65 ARG 66 GLU 67 LEU 68 ALA 69 ILE 70 ALA 71 TYR 72 ALA 73 VAL 74 ALA 75 HIS 76 LYS 77 ILE 78 ASP 79 TYR 80 THR 81 VAL 82 LEU 83 GLN 84 ASP 85 ASN 86 PRO 87 ARG 88 THR 89 ILE 90 VAL 91 PRO 92 LYS 93 SER 94 TYR 95 ALA 96 ASP 97 ASN 98 PHE 99 THR 100 LYS 101 PRO 102 ARG 103 ASP 104 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 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 2LJU "Solution Structure Of Putative Oxidoreductase From Ehrlichia Chaffeensis, Seattle Structural Genomics Center For Infectious Dis" 100.00 108 100.00 100.00 5.97e-72 GB ABD44783 "putative oxidoreductase [Ehrlichia chaffeensis str. Arkansas]" 100.00 104 100.00 100.00 3.52e-72 GB AHX03349 "ETC complex I subunit conserved region family protein [Ehrlichia chaffeensis str. Heartland]" 81.73 85 100.00 100.00 1.84e-57 GB AHX05932 "ETC complex I subunit conserved region family protein [Ehrlichia chaffeensis str. Jax]" 81.73 85 100.00 100.00 1.84e-57 GB AHX06922 "ETC complex I subunit conserved region family protein [Ehrlichia chaffeensis str. Liberty]" 100.00 104 100.00 100.00 3.52e-72 GB AHX07274 "ETC complex I subunit conserved region family protein [Ehrlichia chaffeensis str. Osceola]" 81.73 85 100.00 100.00 1.84e-57 REF WP_006010520 "NADH-ubiquinone oxidoreductase [Ehrlichia chaffeensis]" 100.00 104 100.00 100.00 3.52e-72 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $oxidoreductase 'Ehrlichia chaffeensis' 945 Bacteria . Ehrlichia chaffeensis 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 $oxidoreductase 'recombinant technology' . Escherichia coli . Ava 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 $oxidoreductase 0.5 mM '[U-95% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $oxidoreductase 0.5 mM '[U-95% 13C; U-95% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure display' stop_ _Details . save_ save_NMRPipe _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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . 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' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'putative oxidoreductase from Ehrlichia chaffeensis' _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 MET HA H 4.490 0.000 1 2 1 1 MET C C 176.264 0.006 1 3 1 1 MET CA C 55.401 0.022 1 4 1 1 MET CB C 32.297 0.000 1 5 1 1 MET N N 122.139 0.063 1 6 2 2 GLN H H 8.389 0.004 1 7 2 2 GLN CA C 55.662 0.014 1 8 2 2 GLN CB C 28.959 0.000 1 9 2 2 GLN N N 121.079 0.096 1 10 3 3 GLU H H 8.432 0.002 1 11 3 3 GLU HA H 4.338 0.000 1 12 3 3 GLU HB3 H 1.820 0.000 2 13 3 3 GLU C C 176.379 0.036 1 14 3 3 GLU CA C 56.016 0.033 1 15 3 3 GLU CB C 31.865 0.002 1 16 3 3 GLU N N 121.939 0.064 1 17 4 4 GLN H H 8.240 0.002 1 18 4 4 GLN HA H 4.387 0.001 1 19 4 4 GLN HB2 H 2.118 0.000 2 20 4 4 GLN HB3 H 2.012 0.000 2 21 4 4 GLN HG3 H 2.372 0.000 2 22 4 4 GLN C C 175.811 0.000 1 23 4 4 GLN CA C 55.336 0.051 1 24 4 4 GLN CB C 29.032 0.008 1 25 4 4 GLN CG C 33.465 0.047 1 26 4 4 GLN N N 120.510 0.044 1 27 5 5 VAL H H 8.247 0.001 1 28 5 5 VAL HA H 4.202 0.001 1 29 5 5 VAL HB H 2.119 0.003 1 30 5 5 VAL HG1 H 0.950 0.000 1 31 5 5 VAL HG2 H 0.948 0.003 1 32 5 5 VAL C C 175.943 0.000 1 33 5 5 VAL CA C 61.773 0.086 1 34 5 5 VAL CB C 32.387 0.048 1 35 5 5 VAL CG1 C 20.788 0.053 2 36 5 5 VAL CG2 C 19.843 0.051 2 37 5 5 VAL N N 121.358 0.007 1 38 6 6 SER H H 8.444 0.001 1 39 6 6 SER HA H 4.545 0.001 1 40 6 6 SER HB3 H 3.893 0.002 2 41 6 6 SER C C 173.962 0.000 1 42 6 6 SER CA C 57.727 0.080 1 43 6 6 SER CB C 63.694 0.073 1 44 6 6 SER N N 119.239 0.017 1 45 7 7 ASN H H 8.553 0.001 1 46 7 7 ASN HA H 4.819 0.000 1 47 7 7 ASN HB2 H 2.888 0.009 2 48 7 7 ASN HB3 H 2.787 0.001 2 49 7 7 ASN HD21 H 7.648 0.000 2 50 7 7 ASN HD22 H 6.946 0.000 2 51 7 7 ASN C C 174.815 0.000 1 52 7 7 ASN CA C 52.925 0.069 1 53 7 7 ASN CB C 38.492 0.053 1 54 7 7 ASN N N 121.138 0.011 1 55 7 7 ASN ND2 N 112.653 0.008 1 56 8 8 VAL H H 8.320 0.001 1 57 8 8 VAL HA H 4.269 0.004 1 58 8 8 VAL HB H 2.151 0.002 1 59 8 8 VAL HG2 H 1.013 0.007 1 60 8 8 VAL C C 174.697 0.000 1 61 8 8 VAL CA C 62.112 0.021 1 62 8 8 VAL CB C 32.563 0.065 1 63 8 8 VAL CG2 C 20.641 0.000 2 64 8 8 VAL N N 120.844 0.028 1 65 9 9 ARG H H 8.489 0.007 1 66 9 9 ARG HA H 5.132 0.000 1 67 9 9 ARG HB2 H 1.829 0.000 2 68 9 9 ARG HB3 H 1.717 0.000 2 69 9 9 ARG HD3 H 3.177 0.000 2 70 9 9 ARG C C 175.472 0.000 1 71 9 9 ARG CA C 54.782 0.014 1 72 9 9 ARG CB C 32.625 0.009 1 73 9 9 ARG CD C 43.367 0.000 1 74 9 9 ARG N N 124.794 0.056 1 75 10 10 ALA H H 8.512 0.003 1 76 10 10 ALA HA H 5.153 0.000 1 77 10 10 ALA HB H 1.061 0.004 1 78 10 10 ALA C C 176.011 0.000 1 79 10 10 ALA CA C 50.681 0.028 1 80 10 10 ALA CB C 23.325 0.026 1 81 10 10 ALA N N 121.587 0.016 1 82 11 11 ARG H H 9.008 0.003 1 83 11 11 ARG HA H 5.339 0.000 1 84 11 11 ARG HB3 H 1.830 0.000 2 85 11 11 ARG C C 174.710 0.000 1 86 11 11 ARG CA C 54.044 0.049 1 87 11 11 ARG CB C 32.794 0.036 1 88 11 11 ARG CG C 26.800 0.000 1 89 11 11 ARG CD C 43.192 0.051 1 90 11 11 ARG N N 119.573 0.018 1 91 12 12 ILE H H 8.908 0.003 1 92 12 12 ILE HA H 5.763 0.002 1 93 12 12 ILE HB H 1.762 0.008 1 94 12 12 ILE HG12 H 0.851 0.002 2 95 12 12 ILE HG13 H 1.584 0.007 2 96 12 12 ILE HG2 H 1.002 0.000 1 97 12 12 ILE HD1 H 0.348 0.001 1 98 12 12 ILE C C 174.880 0.000 1 99 12 12 ILE CA C 59.607 0.083 1 100 12 12 ILE CB C 40.412 0.037 1 101 12 12 ILE CG1 C 28.559 0.090 1 102 12 12 ILE CG2 C 16.977 0.001 1 103 12 12 ILE CD1 C 13.728 0.061 1 104 12 12 ILE N N 123.253 0.024 1 105 13 13 TYR H H 9.022 0.002 1 106 13 13 TYR HA H 5.173 0.000 1 107 13 13 TYR HB2 H 3.239 0.000 2 108 13 13 TYR HB3 H 2.912 0.000 2 109 13 13 TYR HD1 H 6.706 0.005 3 110 13 13 TYR HD2 H 6.706 0.005 3 111 13 13 TYR C C 171.159 0.002 1 112 13 13 TYR CA C 55.824 0.000 1 113 13 13 TYR CB C 39.893 0.039 1 114 13 13 TYR CD1 C 133.472 0.000 3 115 13 13 TYR CD2 C 133.472 0.000 3 116 13 13 TYR N N 123.009 0.015 1 117 14 14 LYS H H 8.438 0.001 1 118 14 14 LYS HA H 4.515 0.000 1 119 14 14 LYS HB3 H 0.966 0.000 2 120 14 14 LYS HG2 H 0.280 0.000 2 121 14 14 LYS HG3 H 0.466 0.000 2 122 14 14 LYS HD2 H 1.079 0.000 2 123 14 14 LYS HD3 H 1.213 0.000 2 124 14 14 LYS HE3 H 2.723 0.000 2 125 14 14 LYS CA C 51.513 0.000 1 126 14 14 LYS CB C 31.688 0.000 1 127 14 14 LYS CG C 22.626 0.033 1 128 14 14 LYS CD C 28.592 0.035 1 129 14 14 LYS CE C 41.237 0.000 1 130 14 14 LYS N N 122.911 0.015 1 131 15 15 PRO HA H 4.430 0.000 1 132 15 15 PRO HB2 H 1.890 0.000 2 133 15 15 PRO HB3 H 2.317 0.000 2 134 15 15 PRO C C 176.165 0.000 1 135 15 15 PRO CA C 62.195 0.000 1 136 15 15 PRO CB C 32.006 0.000 1 137 15 15 PRO CG C 26.922 0.000 1 138 15 15 PRO CD C 50.417 0.000 1 139 16 16 ALA H H 8.525 0.002 1 140 16 16 ALA HA H 4.230 0.000 1 141 16 16 ALA HB H 1.412 0.000 1 142 16 16 ALA C C 177.959 0.000 1 143 16 16 ALA CA C 52.269 0.067 1 144 16 16 ALA CB C 18.649 0.024 1 145 16 16 ALA N N 124.594 0.019 1 146 17 17 LYS H H 8.301 0.002 1 147 17 17 LYS CA C 56.043 0.031 1 148 17 17 LYS CB C 28.985 0.000 1 149 17 17 LYS N N 120.363 0.006 1 150 19 19 THR C C 173.134 0.000 1 151 20 20 MET H H 8.271 0.004 1 152 20 20 MET CA C 53.953 0.000 1 153 20 20 MET CB C 29.905 0.000 1 154 20 20 MET N N 122.417 0.000 1 155 21 21 GLN HA H 4.339 0.000 1 156 21 21 GLN HB2 H 2.107 0.000 2 157 21 21 GLN HB3 H 1.953 0.000 2 158 21 21 GLN C C 175.870 0.000 1 159 21 21 GLN CA C 55.653 0.000 1 160 21 21 GLN CB C 29.033 0.000 1 161 22 22 SER H H 8.372 0.001 1 162 22 22 SER HA H 3.875 0.000 1 163 22 22 SER HB3 H 4.413 0.000 2 164 22 22 SER C C 175.084 0.000 1 165 22 22 SER CA C 58.098 0.000 1 166 22 22 SER CB C 63.413 0.048 1 167 22 22 SER N N 116.763 0.012 1 168 23 23 GLY H H 8.549 0.011 1 169 23 23 GLY CA C 44.950 0.000 1 170 23 23 GLY N N 110.854 0.062 1 171 24 24 HIS CA C 58.161 0.000 1 172 24 24 HIS CB C 27.716 0.000 1 173 25 25 SER H H 8.194 0.005 1 174 25 25 SER HA H 4.299 0.000 1 175 25 25 SER C C 174.781 0.000 1 176 25 25 SER CA C 61.904 0.006 1 177 25 25 SER N N 115.769 0.071 1 178 26 26 LYS H H 8.334 0.002 1 179 26 26 LYS HA H 4.290 0.000 1 180 26 26 LYS HB2 H 1.859 0.000 2 181 26 26 LYS HB3 H 1.743 0.000 2 182 26 26 LYS C C 176.445 0.000 1 183 26 26 LYS CA C 56.169 0.063 1 184 26 26 LYS CB C 32.138 0.015 1 185 26 26 LYS CE C 41.626 0.000 1 186 26 26 LYS N N 122.841 0.016 1 187 27 27 LEU H H 8.012 0.003 1 188 27 27 LEU HA H 4.259 0.003 1 189 27 27 LEU HB3 H 1.584 0.006 2 190 27 27 LEU HG H 1.581 0.005 1 191 27 27 LEU HD1 H 0.857 0.001 1 192 27 27 LEU HD2 H 0.893 0.002 1 193 27 27 LEU C C 177.277 0.000 1 194 27 27 LEU CA C 55.139 0.072 1 195 27 27 LEU CB C 41.974 0.031 1 196 27 27 LEU CG C 26.644 0.011 1 197 27 27 LEU CD1 C 23.163 0.053 2 198 27 27 LEU CD2 C 24.203 0.038 2 199 27 27 LEU N N 121.597 0.014 1 200 28 28 LYS H H 8.214 0.002 1 201 28 28 LYS HA H 4.299 0.000 1 202 28 28 LYS HB2 H 1.635 0.000 2 203 28 28 LYS HB3 H 1.479 0.000 2 204 28 28 LYS HE3 H 2.904 0.000 2 205 28 28 LYS C C 175.377 0.000 1 206 28 28 LYS CA C 55.252 0.026 1 207 28 28 LYS CB C 31.854 0.012 1 208 28 28 LYS CG C 24.140 0.000 1 209 28 28 LYS CD C 28.952 0.000 1 210 28 28 LYS CE C 41.703 0.000 1 211 28 28 LYS N N 122.665 0.037 1 212 29 29 ALA H H 8.102 0.002 1 213 29 29 ALA HA H 4.076 0.001 1 214 29 29 ALA HB H 1.358 0.001 1 215 29 29 ALA C C 176.946 0.000 1 216 29 29 ALA CA C 53.189 0.005 1 217 29 29 ALA CB C 20.288 0.021 1 218 29 29 ALA N N 123.209 0.010 1 219 30 30 TRP H H 8.412 0.001 1 220 30 30 TRP HA H 4.345 0.000 1 221 30 30 TRP HB2 H 2.828 0.000 2 222 30 30 TRP HB3 H 2.702 0.000 2 223 30 30 TRP HD1 H 6.968 0.007 1 224 30 30 TRP HE1 H 10.340 0.001 1 225 30 30 TRP HE3 H 7.182 0.014 1 226 30 30 TRP HZ3 H 6.991 0.000 1 227 30 30 TRP C C 175.128 0.001 1 228 30 30 TRP CA C 56.853 0.081 1 229 30 30 TRP CB C 29.362 0.040 1 230 30 30 TRP CD1 C 125.962 0.000 1 231 30 30 TRP N N 129.172 0.000 1 232 30 30 TRP NE1 N 129.184 0.000 1 233 31 31 LYS H H 9.096 0.002 1 234 31 31 LYS HA H 5.095 0.000 1 235 31 31 LYS HB2 H 1.285 0.004 2 236 31 31 LYS HB3 H 1.001 0.009 2 237 31 31 LYS HE3 H 2.829 0.000 2 238 31 31 LYS C C 174.028 0.000 1 239 31 31 LYS CA C 53.503 0.017 1 240 31 31 LYS CB C 34.849 0.037 1 241 31 31 LYS CG C 24.654 0.000 1 242 31 31 LYS CD C 28.588 0.000 1 243 31 31 LYS CE C 41.970 0.000 1 244 31 31 LYS N N 122.290 0.014 1 245 32 32 LEU H H 8.667 0.004 1 246 32 32 LEU HA H 5.131 0.000 1 247 32 32 LEU HB2 H 1.870 0.000 2 248 32 32 LEU HB3 H 1.314 0.000 2 249 32 32 LEU HG H 0.711 0.000 1 250 32 32 LEU HD2 H 0.477 0.000 1 251 32 32 LEU C C 174.186 0.000 1 252 32 32 LEU CA C 53.829 0.055 1 253 32 32 LEU CB C 45.668 0.029 1 254 32 32 LEU CG C 26.850 0.000 1 255 32 32 LEU CD2 C 25.905 0.080 2 256 32 32 LEU N N 123.282 0.023 1 257 33 33 GLU H H 9.332 0.002 1 258 33 33 GLU HA H 5.213 0.000 1 259 33 33 GLU HB2 H 2.069 0.000 2 260 33 33 GLU HB3 H 2.282 0.000 2 261 33 33 GLU C C 175.647 0.000 1 262 33 33 GLU CA C 53.888 0.062 1 263 33 33 GLU CB C 34.229 0.017 1 264 33 33 GLU CG C 36.466 0.000 1 265 33 33 GLU N N 126.755 0.021 1 266 34 34 PHE H H 8.741 0.001 1 267 34 34 PHE HA H 4.870 0.000 1 268 34 34 PHE HB2 H 3.019 0.000 2 269 34 34 PHE HB3 H 3.238 0.000 2 270 34 34 PHE HD1 H 7.212 0.000 3 271 34 34 PHE HD2 H 7.212 0.000 3 272 34 34 PHE C C 175.172 0.000 1 273 34 34 PHE CA C 58.003 0.033 1 274 34 34 PHE CB C 39.563 0.023 1 275 34 34 PHE CD1 C 133.416 0.000 3 276 34 34 PHE CD2 C 133.416 0.000 3 277 34 34 PHE N N 125.009 0.013 1 278 35 35 GLU H H 8.698 0.001 1 279 35 35 GLU C C 174.835 0.000 1 280 35 35 GLU CA C 53.764 0.000 1 281 35 35 GLU CB C 29.605 0.000 1 282 35 35 GLU N N 122.571 0.050 1 283 36 36 PRO HA H 4.543 0.000 1 284 36 36 PRO HB2 H 2.320 0.000 2 285 36 36 PRO HB3 H 2.015 0.000 2 286 36 36 PRO C C 176.879 0.000 1 287 36 36 PRO CA C 62.990 0.000 1 288 36 36 PRO CB C 31.746 0.000 1 289 36 36 PRO CG C 27.036 0.000 1 290 36 36 PRO CD C 49.209 0.000 1 291 37 37 SER H H 8.507 0.002 1 292 37 37 SER HA H 3.849 0.000 1 293 37 37 SER C C 174.814 0.000 1 294 37 37 SER CA C 58.292 0.000 1 295 37 37 SER CB C 63.486 0.000 1 296 37 37 SER N N 115.459 0.040 1 297 38 38 CYS H H 8.423 0.001 1 298 38 38 CYS HA H 4.402 0.000 1 299 38 38 CYS HB3 H 1.828 0.000 2 300 38 38 CYS C C 176.552 0.000 1 301 38 38 CYS CA C 55.879 0.000 1 302 38 38 CYS CB C 30.259 0.000 1 303 38 38 CYS N N 122.863 0.001 1 304 39 39 THR H H 8.410 0.003 1 305 39 39 THR HA H 4.229 0.000 1 306 39 39 THR C C 174.309 0.000 1 307 39 39 THR CA C 61.844 0.030 1 308 39 39 THR CB C 69.236 0.056 1 309 39 39 THR N N 117.868 0.065 1 310 40 40 GLN H H 8.292 0.004 1 311 40 40 GLN HA H 4.298 0.003 1 312 40 40 GLN HB3 H 1.938 0.000 2 313 40 40 GLN C C 175.407 0.038 1 314 40 40 GLN CA C 55.661 0.059 1 315 40 40 GLN CB C 28.922 0.022 1 316 40 40 GLN CG C 32.962 0.000 1 317 40 40 GLN N N 121.814 0.073 1 318 41 41 TYR H H 8.188 0.002 1 319 41 41 TYR HA H 4.637 0.000 1 320 41 41 TYR HB2 H 3.076 0.002 2 321 41 41 TYR HB3 H 2.912 0.003 2 322 41 41 TYR HD1 H 7.102 0.009 3 323 41 41 TYR HD2 H 7.102 0.009 3 324 41 41 TYR HE1 H 6.829 0.000 3 325 41 41 TYR HE2 H 6.829 0.000 3 326 41 41 TYR C C 175.716 0.050 1 327 41 41 TYR CA C 57.525 0.012 1 328 41 41 TYR CB C 38.400 0.036 1 329 41 41 TYR CD1 C 133.408 0.000 3 330 41 41 TYR CD2 C 133.408 0.000 3 331 41 41 TYR N N 120.855 0.025 1 332 42 42 THR H H 7.961 0.001 1 333 42 42 THR HA H 4.289 0.000 1 334 42 42 THR HB H 4.170 0.000 1 335 42 42 THR HG2 H 1.177 0.001 1 336 42 42 THR C C 173.917 0.010 1 337 42 42 THR CA C 61.404 0.088 1 338 42 42 THR CB C 69.420 0.020 1 339 42 42 THR CG2 C 21.259 0.057 1 340 42 42 THR N N 115.141 0.011 1 341 43 43 GLU H H 8.158 0.001 1 342 43 43 GLU C C 174.504 0.000 1 343 43 43 GLU CA C 54.539 0.000 1 344 43 43 GLU CB C 29.217 0.000 1 345 43 43 GLU N N 123.890 0.013 1 346 44 44 PRO HB3 H 2.266 0.000 2 347 44 44 PRO C C 177.012 0.000 1 348 44 44 PRO CA C 63.218 0.000 1 349 45 45 LEU H H 8.241 0.001 1 350 45 45 LEU HA H 4.281 0.000 1 351 45 45 LEU HB2 H 1.634 0.000 2 352 45 45 LEU HB3 H 1.554 0.000 2 353 45 45 LEU HG H 1.585 0.000 1 354 45 45 LEU HD1 H 0.864 0.000 1 355 45 45 LEU HD2 H 0.825 0.000 1 356 45 45 LEU C C 177.379 0.042 1 357 45 45 LEU CA C 54.951 0.000 1 358 45 45 LEU CB C 41.541 0.016 1 359 45 45 LEU CG C 26.604 0.000 1 360 45 45 LEU CD1 C 24.549 0.000 2 361 45 45 LEU CD2 C 23.020 0.000 2 362 45 45 LEU N N 120.624 0.027 1 363 46 46 MET H H 8.167 0.004 1 364 46 46 MET HA H 4.382 0.000 1 365 46 46 MET HB3 H 1.908 0.000 2 366 46 46 MET C C 175.772 0.000 1 367 46 46 MET CA C 55.140 0.014 1 368 46 46 MET CB C 32.108 0.084 1 369 46 46 MET N N 119.535 0.028 1 370 47 47 ASN H H 8.299 0.001 1 371 47 47 ASN HA H 4.668 0.000 1 372 47 47 ASN HB3 H 2.784 0.000 2 373 47 47 ASN HD21 H 6.905 0.000 2 374 47 47 ASN HD22 H 7.585 0.000 2 375 47 47 ASN C C 174.777 0.000 1 376 47 47 ASN CA C 52.854 0.040 1 377 47 47 ASN CB C 38.142 0.000 1 378 47 47 ASN N N 118.736 0.016 1 379 47 47 ASN ND2 N 112.631 0.003 1 380 48 48 TRP H H 8.137 0.002 1 381 48 48 TRP HA H 4.737 0.000 1 382 48 48 TRP HB3 H 3.282 0.002 2 383 48 48 TRP HD1 H 7.244 0.000 1 384 48 48 TRP HE1 H 10.129 0.000 1 385 48 48 TRP C C 176.597 0.000 1 386 48 48 TRP CA C 57.223 0.066 1 387 48 48 TRP CB C 29.260 0.024 1 388 48 48 TRP CD1 C 127.394 0.000 1 389 48 48 TRP N N 129.619 0.000 1 390 48 48 TRP NE1 N 129.630 0.000 1 391 49 49 THR H H 8.088 0.003 1 392 49 49 THR HA H 4.235 0.000 1 393 49 49 THR C C 174.758 0.031 1 394 49 49 THR CA C 61.509 0.000 1 395 49 49 THR CB C 69.356 0.003 1 396 49 49 THR CG2 C 20.681 0.000 1 397 49 49 THR N N 115.253 0.052 1 398 50 50 GLY H H 7.571 0.004 1 399 50 50 GLY HA2 H 3.856 0.006 2 400 50 50 GLY HA3 H 3.762 0.001 2 401 50 50 GLY C C 173.786 0.000 1 402 50 50 GLY CA C 44.861 0.085 1 403 50 50 GLY N N 110.068 0.020 1 404 51 51 SER H H 8.075 0.003 1 405 51 51 SER C C 174.525 0.000 1 406 51 51 SER CA C 57.694 0.000 1 407 51 51 SER CB C 63.488 0.000 1 408 51 51 SER N N 115.078 0.042 1 409 52 52 HIS HA H 4.626 0.000 1 410 52 52 HIS HB2 H 3.155 0.000 2 411 52 52 HIS HB3 H 3.039 0.000 2 412 52 52 HIS CA C 55.875 0.000 1 413 52 52 HIS CB C 30.030 0.000 1 414 53 53 ASP H H 8.293 0.001 1 415 53 53 ASP HA H 4.641 0.000 1 416 53 53 ASP HB2 H 2.702 0.000 2 417 53 53 ASP HB3 H 2.609 0.000 2 418 53 53 ASP C C 176.493 0.000 1 419 53 53 ASP CA C 53.845 0.000 1 420 53 53 ASP CB C 40.783 0.000 1 421 53 53 ASP N N 121.079 0.024 1 422 54 54 THR H H 8.133 0.003 1 423 54 54 THR C C 174.766 0.000 1 424 54 54 THR CA C 61.912 0.000 1 425 54 54 THR CB C 69.156 0.000 1 426 54 54 THR N N 114.526 0.014 1 427 55 55 LYS HA H 4.422 0.000 1 428 55 55 LYS HB3 H 2.062 0.000 2 429 55 55 LYS C C 176.280 0.000 1 430 55 55 LYS CA C 56.001 0.000 1 431 55 55 LYS CB C 29.775 0.000 1 432 56 56 GLN H H 8.432 0.002 1 433 56 56 GLN HA H 4.311 0.000 1 434 56 56 GLN HB2 H 2.085 0.000 2 435 56 56 GLN HB3 H 1.963 0.000 2 436 56 56 GLN C C 175.472 0.000 1 437 56 56 GLN CA C 55.328 0.000 1 438 56 56 GLN CB C 29.172 0.000 1 439 56 56 GLN N N 121.581 0.098 1 440 57 57 GLN H H 8.354 0.001 1 441 57 57 GLN HA H 4.413 0.000 1 442 57 57 GLN HB2 H 2.075 0.000 2 443 57 57 GLN HB3 H 1.938 0.000 2 444 57 57 GLN HG3 H 2.311 0.000 2 445 57 57 GLN HE21 H 6.845 0.000 2 446 57 57 GLN HE22 H 7.600 0.000 2 447 57 57 GLN C C 175.508 0.000 1 448 57 57 GLN CA C 55.324 0.032 1 449 57 57 GLN CB C 29.509 0.057 1 450 57 57 GLN CG C 33.936 0.000 1 451 57 57 GLN N N 121.543 0.021 1 452 57 57 GLN NE2 N 112.140 0.003 1 453 58 58 VAL H H 8.499 0.001 1 454 58 58 VAL HA H 4.107 0.002 1 455 58 58 VAL HB H 1.801 0.000 1 456 58 58 VAL HG2 H 0.847 0.000 1 457 58 58 VAL C C 174.813 0.000 1 458 58 58 VAL CA C 62.208 0.060 1 459 58 58 VAL CB C 32.232 0.068 1 460 58 58 VAL CG2 C 20.652 0.018 2 461 58 58 VAL N N 123.308 0.031 1 462 59 59 CYS H H 8.317 0.001 1 463 59 59 CYS HA H 5.318 0.000 1 464 59 59 CYS HB2 H 2.833 0.000 2 465 59 59 CYS HB3 H 2.874 0.014 2 466 59 59 CYS C C 173.576 0.000 1 467 59 59 CYS CA C 56.745 0.000 1 468 59 59 CYS CB C 28.807 0.023 1 469 59 59 CYS N N 122.905 0.023 1 470 60 60 LEU H H 9.033 0.003 1 471 60 60 LEU HA H 4.576 0.000 1 472 60 60 LEU HB2 H 1.592 0.003 2 473 60 60 LEU HB3 H 1.218 0.007 2 474 60 60 LEU HG H 1.577 0.000 1 475 60 60 LEU HD1 H 0.702 0.000 1 476 60 60 LEU HD2 H 0.741 0.000 1 477 60 60 LEU C C 175.187 0.000 1 478 60 60 LEU CA C 53.462 0.004 1 479 60 60 LEU CB C 45.053 0.023 1 480 60 60 LEU CG C 26.849 0.021 1 481 60 60 LEU CD1 C 25.602 0.000 2 482 60 60 LEU CD2 C 22.633 0.057 2 483 60 60 LEU N N 127.313 0.014 1 484 61 61 SER H H 7.865 0.002 1 485 61 61 SER HA H 5.508 0.001 1 486 61 61 SER HB2 H 3.521 0.002 2 487 61 61 SER HB3 H 3.690 0.001 2 488 61 61 SER C C 172.825 0.000 1 489 61 61 SER CA C 56.874 0.022 1 490 61 61 SER CB C 65.131 0.019 1 491 61 61 SER N N 114.502 0.014 1 492 62 62 PHE H H 9.379 0.002 1 493 62 62 PHE HA H 4.890 0.000 1 494 62 62 PHE HB2 H 2.546 0.000 2 495 62 62 PHE HB3 H 3.198 0.000 2 496 62 62 PHE HD1 H 7.009 0.000 3 497 62 62 PHE HD2 H 7.009 0.000 3 498 62 62 PHE HE1 H 6.568 0.000 3 499 62 62 PHE HE2 H 6.568 0.000 3 500 62 62 PHE HZ H 6.226 0.000 1 501 62 62 PHE C C 175.747 0.000 1 502 62 62 PHE CA C 56.260 0.000 1 503 62 62 PHE CB C 44.909 0.027 1 504 62 62 PHE CZ C 129.141 0.000 1 505 62 62 PHE N N 118.954 0.027 1 506 63 63 THR H H 9.169 0.005 1 507 63 63 THR HA H 4.472 0.001 1 508 63 63 THR HB H 4.326 0.000 1 509 63 63 THR HG2 H 1.444 0.002 1 510 63 63 THR C C 175.599 0.000 1 511 63 63 THR CA C 64.558 0.095 1 512 63 63 THR CB C 68.742 0.073 1 513 63 63 THR CG2 C 22.919 0.041 1 514 63 63 THR N N 112.743 0.053 1 515 64 64 THR H H 7.021 0.002 1 516 64 64 THR HA H 4.616 0.000 1 517 64 64 THR HB H 4.524 0.000 1 518 64 64 THR HG2 H 1.254 0.000 1 519 64 64 THR C C 172.851 0.000 1 520 64 64 THR CA C 58.326 0.055 1 521 64 64 THR CB C 72.517 0.016 1 522 64 64 THR CG2 C 21.259 0.000 1 523 64 64 THR N N 106.164 0.016 1 524 65 65 ARG H H 7.466 0.003 1 525 65 65 ARG HA H 2.454 0.003 1 526 65 65 ARG HB2 H -0.461 0.000 2 527 65 65 ARG HB3 H 0.761 0.000 2 528 65 65 ARG HG2 H 0.592 0.000 2 529 65 65 ARG HG3 H 0.944 0.000 2 530 65 65 ARG HD2 H 2.800 0.000 2 531 65 65 ARG HD3 H 3.013 0.001 2 532 65 65 ARG C C 177.239 0.000 1 533 65 65 ARG CA C 58.218 0.071 1 534 65 65 ARG CB C 28.649 0.066 1 535 65 65 ARG CG C 25.766 0.000 1 536 65 65 ARG CD C 42.775 0.016 1 537 65 65 ARG N N 121.703 0.009 1 538 66 66 GLU H H 8.315 0.001 1 539 66 66 GLU HA H 3.577 0.001 1 540 66 66 GLU HB2 H 1.949 0.000 2 541 66 66 GLU HB3 H 1.783 0.000 2 542 66 66 GLU C C 179.667 0.000 1 543 66 66 GLU CA C 60.321 0.026 1 544 66 66 GLU CB C 28.071 0.038 1 545 66 66 GLU N N 116.080 0.047 1 546 67 67 LEU H H 7.803 0.001 1 547 67 67 LEU HA H 4.023 0.000 1 548 67 67 LEU HB2 H 1.799 0.015 2 549 67 67 LEU HB3 H 1.582 0.000 2 550 67 67 LEU HG H 1.583 0.000 1 551 67 67 LEU HD1 H 1.127 0.001 1 552 67 67 LEU HD2 H 0.937 0.001 1 553 67 67 LEU C C 178.632 0.000 1 554 67 67 LEU CA C 57.151 0.084 1 555 67 67 LEU CB C 41.469 0.031 1 556 67 67 LEU CG C 27.092 0.000 1 557 67 67 LEU CD1 C 25.498 0.095 2 558 67 67 LEU CD2 C 22.216 0.021 2 559 67 67 LEU N N 121.239 0.024 1 560 68 68 ALA H H 6.871 0.003 1 561 68 68 ALA HA H 2.045 0.006 1 562 68 68 ALA HB H 0.927 0.005 1 563 68 68 ALA C C 178.160 0.000 1 564 68 68 ALA CA C 53.693 0.002 1 565 68 68 ALA CB C 17.938 0.001 1 566 68 68 ALA N N 124.422 0.013 1 567 69 69 ILE H H 7.886 0.001 1 568 69 69 ILE HA H 2.642 0.000 1 569 69 69 ILE HB H 1.371 0.002 1 570 69 69 ILE HG12 H 1.356 0.005 2 571 69 69 ILE HG13 H 0.198 0.007 2 572 69 69 ILE HG2 H 0.577 0.002 1 573 69 69 ILE HD1 H 0.643 0.000 1 574 69 69 ILE C C 176.897 0.000 1 575 69 69 ILE CA C 64.900 0.063 1 576 69 69 ILE CB C 37.764 0.039 1 577 69 69 ILE CG1 C 28.810 0.007 1 578 69 69 ILE CG2 C 15.591 0.008 1 579 69 69 ILE CD1 C 13.927 0.023 1 580 69 69 ILE N N 117.578 0.021 1 581 70 70 ALA H H 7.895 0.002 1 582 70 70 ALA HA H 3.918 0.004 1 583 70 70 ALA HB H 1.393 0.003 1 584 70 70 ALA C C 180.873 0.000 1 585 70 70 ALA CA C 54.553 0.057 1 586 70 70 ALA CB C 17.245 0.035 1 587 70 70 ALA N N 119.629 0.017 1 588 71 71 TYR H H 7.536 0.003 1 589 71 71 TYR HA H 4.147 0.003 1 590 71 71 TYR HB2 H 2.977 0.000 2 591 71 71 TYR HB3 H 2.876 0.000 2 592 71 71 TYR HD1 H 7.101 0.000 3 593 71 71 TYR HD2 H 7.101 0.000 3 594 71 71 TYR C C 178.430 0.000 1 595 71 71 TYR CA C 61.656 0.081 1 596 71 71 TYR CB C 38.335 0.026 1 597 71 71 TYR N N 119.899 0.030 1 598 72 72 ALA H H 7.964 0.006 1 599 72 72 ALA HA H 3.930 0.001 1 600 72 72 ALA HB H 1.337 0.002 1 601 72 72 ALA C C 179.498 0.000 1 602 72 72 ALA CA C 55.568 0.027 1 603 72 72 ALA CB C 16.864 0.049 1 604 72 72 ALA N N 124.152 0.037 1 605 73 73 VAL H H 8.916 0.003 1 606 73 73 VAL HA H 3.849 0.002 1 607 73 73 VAL HB H 2.000 0.003 1 608 73 73 VAL HG1 H 1.137 0.002 1 609 73 73 VAL HG2 H 0.952 0.000 1 610 73 73 VAL C C 180.797 0.000 1 611 73 73 VAL CA C 65.582 0.003 1 612 73 73 VAL CB C 31.754 0.060 1 613 73 73 VAL CG1 C 22.684 0.003 2 614 73 73 VAL CG2 C 20.504 0.000 2 615 73 73 VAL N N 118.392 0.019 1 616 74 74 ALA H H 8.059 0.002 1 617 74 74 ALA HA H 4.031 0.002 1 618 74 74 ALA HB H 1.261 0.002 1 619 74 74 ALA C C 178.649 0.000 1 620 74 74 ALA CA C 54.031 0.046 1 621 74 74 ALA CB C 17.456 0.058 1 622 74 74 ALA N N 122.212 0.036 1 623 75 75 HIS H H 7.537 0.003 1 624 75 75 HIS HA H 4.427 0.000 1 625 75 75 HIS HB2 H 2.474 0.001 2 626 75 75 HIS HB3 H 3.505 0.005 2 627 75 75 HIS CA C 56.137 0.042 1 628 75 75 HIS CB C 28.117 0.072 1 629 75 75 HIS N N 112.761 0.043 1 630 76 76 LYS H H 7.819 0.001 1 631 76 76 LYS HA H 3.968 0.000 1 632 76 76 LYS HB2 H 2.000 0.000 2 633 76 76 LYS HB3 H 2.058 0.000 2 634 76 76 LYS HE3 H 3.015 0.000 2 635 76 76 LYS C C 175.152 0.000 1 636 76 76 LYS CA C 56.991 0.089 1 637 76 76 LYS CB C 28.275 0.031 1 638 76 76 LYS CE C 41.895 0.000 1 639 76 76 LYS N N 117.133 0.015 1 640 77 77 ILE H H 8.543 0.004 1 641 77 77 ILE HA H 4.168 0.002 1 642 77 77 ILE HB H 1.729 0.005 1 643 77 77 ILE HG13 H 1.012 0.002 2 644 77 77 ILE HG2 H 0.810 0.001 1 645 77 77 ILE HD1 H 0.905 0.001 1 646 77 77 ILE C C 176.100 0.000 1 647 77 77 ILE CA C 60.217 0.043 1 648 77 77 ILE CB C 39.466 0.056 1 649 77 77 ILE CG1 C 27.022 0.033 1 650 77 77 ILE CG2 C 17.543 0.022 1 651 77 77 ILE CD1 C 14.081 0.008 1 652 77 77 ILE N N 119.913 0.012 1 653 78 78 ASP H H 8.740 0.003 1 654 78 78 ASP HA H 4.703 0.000 1 655 78 78 ASP HB2 H 2.676 0.000 2 656 78 78 ASP HB3 H 2.744 0.000 2 657 78 78 ASP C C 174.984 0.000 1 658 78 78 ASP CA C 53.887 0.041 1 659 78 78 ASP CB C 40.387 0.072 1 660 78 78 ASP N N 128.552 0.019 1 661 79 79 TYR H H 7.679 0.002 1 662 79 79 TYR HA H 5.871 0.005 1 663 79 79 TYR HB2 H 2.680 0.000 2 664 79 79 TYR HB3 H 2.500 0.000 2 665 79 79 TYR HD1 H 6.965 0.000 3 666 79 79 TYR HD2 H 6.965 0.000 3 667 79 79 TYR HE1 H 6.713 0.000 3 668 79 79 TYR HE2 H 6.713 0.000 3 669 79 79 TYR C C 173.959 0.000 1 670 79 79 TYR CA C 54.862 0.062 1 671 79 79 TYR CB C 41.546 0.014 1 672 79 79 TYR CD1 C 133.459 0.000 3 673 79 79 TYR CD2 C 133.459 0.000 3 674 79 79 TYR CE1 C 118.033 0.000 3 675 79 79 TYR CE2 C 118.033 0.000 3 676 79 79 TYR N N 120.465 0.020 1 677 80 80 THR H H 8.199 0.002 1 678 80 80 THR HA H 4.482 0.000 1 679 80 80 THR HB H 3.965 0.002 1 680 80 80 THR HG2 H 1.206 0.001 1 681 80 80 THR C C 172.840 0.000 1 682 80 80 THR CA C 60.584 0.010 1 683 80 80 THR CB C 71.249 0.008 1 684 80 80 THR CG2 C 20.492 0.068 1 685 80 80 THR N N 115.291 0.027 1 686 81 81 VAL H H 8.986 0.003 1 687 81 81 VAL HA H 5.009 0.000 1 688 81 81 VAL HB H 2.168 0.004 1 689 81 81 VAL HG2 H 1.062 0.000 1 690 81 81 VAL C C 175.957 0.000 1 691 81 81 VAL CA C 60.911 0.063 1 692 81 81 VAL CB C 31.950 0.049 1 693 81 81 VAL CG2 C 21.030 0.036 2 694 81 81 VAL N N 126.554 0.020 1 695 82 82 LEU H H 9.011 0.003 1 696 82 82 LEU HA H 4.624 0.000 1 697 82 82 LEU HB2 H 1.814 0.001 2 698 82 82 LEU HB3 H 1.715 0.002 2 699 82 82 LEU HG H 1.718 0.000 1 700 82 82 LEU HD1 H 0.868 0.004 1 701 82 82 LEU HD2 H 0.819 0.001 1 702 82 82 LEU C C 176.781 0.004 1 703 82 82 LEU CA C 54.342 0.068 1 704 82 82 LEU CB C 41.642 0.046 1 705 82 82 LEU CG C 26.959 0.043 1 706 82 82 LEU CD1 C 22.990 0.000 2 707 82 82 LEU CD2 C 24.563 0.000 2 708 82 82 LEU N N 129.175 0.010 1 709 83 83 GLN H H 8.645 0.001 1 710 83 83 GLN HG3 H 2.468 0.000 2 711 83 83 GLN HE21 H 6.938 0.000 2 712 83 83 GLN HE22 H 7.689 0.000 2 713 83 83 GLN C C 175.252 0.012 1 714 83 83 GLN CA C 55.328 0.000 1 715 83 83 GLN CB C 29.565 0.036 1 716 83 83 GLN CG C 33.300 0.000 1 717 83 83 GLN N N 121.540 0.018 1 718 83 83 GLN NE2 N 112.443 0.002 1 719 84 84 ASP H H 8.462 0.002 1 720 84 84 ASP HA H 4.654 0.000 1 721 84 84 ASP HB2 H 2.700 0.010 2 722 84 84 ASP HB3 H 2.616 0.000 2 723 84 84 ASP C C 175.338 0.000 1 724 84 84 ASP CA C 53.699 0.074 1 725 84 84 ASP CB C 41.048 0.093 1 726 84 84 ASP N N 121.527 0.012 1 727 85 85 ASN H H 8.524 0.001 1 728 85 85 ASN HB3 H 2.850 0.000 2 729 85 85 ASN HD21 H 6.968 0.000 2 730 85 85 ASN HD22 H 7.645 0.000 2 731 85 85 ASN C C 173.237 0.000 1 732 85 85 ASN CA C 50.969 0.000 1 733 85 85 ASN CB C 38.470 0.000 1 734 85 85 ASN N N 119.986 0.014 1 735 85 85 ASN ND2 N 113.136 0.000 1 736 86 86 PRO HA H 4.431 0.000 1 737 86 86 PRO HB2 H 2.266 0.000 2 738 86 86 PRO HB3 H 1.939 0.000 2 739 86 86 PRO C C 176.812 0.000 1 740 86 86 PRO CA C 62.960 0.000 1 741 86 86 PRO CB C 31.770 0.000 1 742 86 86 PRO CG C 26.921 0.000 1 743 86 86 PRO CD C 50.379 0.000 1 744 87 87 ARG H H 8.400 0.003 1 745 87 87 ARG HA H 4.353 0.000 1 746 87 87 ARG HB2 H 1.863 0.004 2 747 87 87 ARG HB3 H 1.791 0.001 2 748 87 87 ARG HD3 H 3.209 0.000 2 749 87 87 ARG C C 176.438 0.035 1 750 87 87 ARG CA C 55.726 0.000 1 751 87 87 ARG CB C 30.320 0.101 1 752 87 87 ARG CG C 26.578 0.000 1 753 87 87 ARG CD C 42.910 0.000 1 754 87 87 ARG N N 120.580 0.050 1 755 88 88 THR H H 8.129 0.002 1 756 88 88 THR HA H 4.303 0.000 1 757 88 88 THR HB H 4.143 0.000 1 758 88 88 THR C C 174.060 0.003 1 759 88 88 THR CA C 61.697 0.060 1 760 88 88 THR CB C 69.323 0.021 1 761 88 88 THR CG2 C 21.174 0.000 1 762 88 88 THR N N 116.150 0.015 1 763 89 89 ILE H H 8.246 0.002 1 764 89 89 ILE HA H 4.192 0.001 1 765 89 89 ILE HB H 1.835 0.002 1 766 89 89 ILE HG12 H 1.169 0.006 2 767 89 89 ILE HG13 H 1.475 0.001 2 768 89 89 ILE HG2 H 0.853 0.004 1 769 89 89 ILE HD1 H 0.846 0.003 1 770 89 89 ILE C C 175.801 0.000 1 771 89 89 ILE CA C 60.376 0.046 1 772 89 89 ILE CB C 38.189 0.074 1 773 89 89 ILE CG1 C 26.795 0.027 1 774 89 89 ILE CG2 C 16.921 0.022 1 775 89 89 ILE CD1 C 12.214 0.012 1 776 89 89 ILE N N 124.554 0.009 1 777 90 90 VAL H H 8.317 0.001 1 778 90 90 VAL C C 174.224 0.000 1 779 90 90 VAL CA C 59.510 0.000 1 780 90 90 VAL CB C 32.053 0.000 1 781 90 90 VAL N N 127.102 0.012 1 782 91 91 PRO CA C 62.557 0.000 1 783 91 91 PRO CB C 31.786 0.000 1 784 92 92 LYS HA H 4.238 0.000 1 785 92 92 LYS HB3 H 1.721 0.000 2 786 92 92 LYS C C 176.490 0.000 1 787 92 92 LYS CA C 56.095 0.000 1 788 92 92 LYS CB C 32.553 0.000 1 789 93 93 SER H H 8.278 0.002 1 790 93 93 SER HA H 4.417 0.000 1 791 93 93 SER HB3 H 3.808 0.000 2 792 93 93 SER C C 174.143 0.000 1 793 93 93 SER CA C 57.555 0.008 1 794 93 93 SER CB C 63.552 0.012 1 795 93 93 SER N N 116.334 0.018 1 796 94 94 TYR H H 8.242 0.002 1 797 94 94 TYR HA H 4.530 0.000 1 798 94 94 TYR HB2 H 3.073 0.000 2 799 94 94 TYR HB3 H 2.946 0.000 2 800 94 94 TYR C C 175.546 0.000 1 801 94 94 TYR CA C 57.711 0.005 1 802 94 94 TYR CB C 38.359 0.012 1 803 94 94 TYR N N 122.315 0.019 1 804 95 95 ALA H H 8.149 0.002 1 805 95 95 ALA HA H 4.259 0.002 1 806 95 95 ALA HB H 1.351 0.008 1 807 95 95 ALA C C 177.260 0.000 1 808 95 95 ALA CA C 52.160 0.038 1 809 95 95 ALA CB C 18.892 0.018 1 810 95 95 ALA N N 124.490 0.012 1 811 96 96 ASP H H 8.149 0.001 1 812 96 96 ASP HA H 4.515 0.000 1 813 96 96 ASP HB3 H 2.616 0.000 2 814 96 96 ASP C C 175.992 0.000 1 815 96 96 ASP CA C 54.069 0.050 1 816 96 96 ASP CB C 40.707 0.012 1 817 96 96 ASP N N 119.171 0.006 1 818 97 97 ASN H H 8.202 0.002 1 819 97 97 ASN HA H 4.626 0.000 1 820 97 97 ASN HB3 H 2.682 0.000 2 821 97 97 ASN HD21 H 6.855 0.000 2 822 97 97 ASN HD22 H 7.489 0.000 2 823 97 97 ASN C C 174.942 0.000 1 824 97 97 ASN CA C 53.001 0.036 1 825 97 97 ASN CB C 38.274 0.014 1 826 97 97 ASN N N 118.137 0.017 1 827 97 97 ASN ND2 N 112.735 0.007 1 828 98 98 PHE H H 8.176 0.002 1 829 98 98 PHE HA H 4.652 0.000 1 830 98 98 PHE HB2 H 3.177 0.000 2 831 98 98 PHE HB3 H 3.057 0.000 2 832 98 98 PHE C C 175.787 0.003 1 833 98 98 PHE CA C 57.568 0.004 1 834 98 98 PHE CB C 38.954 0.053 1 835 98 98 PHE N N 120.046 0.107 1 836 99 99 THR H H 8.056 0.002 1 837 99 99 THR HA H 4.258 0.000 1 838 99 99 THR HB H 4.106 0.000 1 839 99 99 THR C C 173.745 0.003 1 840 99 99 THR CA C 61.518 0.000 1 841 99 99 THR CB C 69.349 0.000 1 842 99 99 THR CG2 C 21.102 0.000 1 843 99 99 THR N N 116.359 0.013 1 844 100 100 LYS H H 8.241 0.001 1 845 100 100 LYS C C 174.225 0.000 1 846 100 100 LYS CA C 53.920 0.000 1 847 100 100 LYS CB C 32.043 0.000 1 848 100 100 LYS N N 125.514 0.014 1 849 101 101 PRO HA H 4.414 0.000 1 850 101 101 PRO HB3 H 2.319 0.000 2 851 101 101 PRO C C 176.756 0.000 1 852 101 101 PRO CA C 62.664 0.000 1 853 101 101 PRO CB C 31.779 0.000 1 854 101 101 PRO CG C 26.852 0.000 1 855 101 101 PRO CD C 50.409 0.000 1 856 102 102 ARG H H 8.447 0.001 1 857 102 102 ARG HA H 4.290 0.000 1 858 102 102 ARG HB3 H 1.812 0.000 2 859 102 102 ARG C C 176.012 0.011 1 860 102 102 ARG CA C 55.792 0.057 1 861 102 102 ARG CB C 30.252 0.048 1 862 102 102 ARG N N 121.276 0.052 1 863 103 103 ASP H H 8.412 0.002 1 864 103 103 ASP HA H 4.601 0.000 1 865 103 103 ASP HB2 H 2.621 0.000 2 866 103 103 ASP HB3 H 2.734 0.000 2 867 103 103 ASP C C 175.014 0.000 1 868 103 103 ASP CA C 54.133 0.050 1 869 103 103 ASP CB C 40.559 0.000 1 870 103 103 ASP N N 121.360 0.032 1 871 104 104 MET H H 7.850 0.002 1 872 104 104 MET C C 180.710 0.000 1 873 104 104 MET CA C 56.754 0.000 1 874 104 104 MET CB C 33.531 0.000 1 875 104 104 MET N N 125.154 0.014 1 stop_ save_