data_17553 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of acyl CoA binding protein from Babesia bovis T2Bo. Seattle Structure Genomics Center for Infectious Disease (SSGCID) ; _BMRB_accession_number 17553 _BMRB_flat_file_name bmr17553.str _Entry_type original _Submission_date 2011-03-29 _Accession_date 2011-03-29 _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" 471 "13C chemical shifts" 367 "15N chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-04-11 original author . stop_ _Original_release_date 2011-04-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of acyl CoA binding protein from Babesia bovis T2Bo' _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 'acyl CoA binding protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'acyl CoA binding protein' $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 10086.520 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; MSADDFDAAVKYVSNTTTMM ASNDDKLCFYKYYKQATVGD CNKPKPGMLQLQEKYKWEAW NALRGMSTESAKEAYVKLLD TLAPSWRN ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 ALA 4 ASP 5 ASP 6 PHE 7 ASP 8 ALA 9 ALA 10 VAL 11 LYS 12 TYR 13 VAL 14 SER 15 ASN 16 THR 17 THR 18 THR 19 MET 20 MET 21 ALA 22 SER 23 ASN 24 ASP 25 ASP 26 LYS 27 LEU 28 CYS 29 PHE 30 TYR 31 LYS 32 TYR 33 TYR 34 LYS 35 GLN 36 ALA 37 THR 38 VAL 39 GLY 40 ASP 41 CYS 42 ASN 43 LYS 44 PRO 45 LYS 46 PRO 47 GLY 48 MET 49 LEU 50 GLN 51 LEU 52 GLN 53 GLU 54 LYS 55 TYR 56 LYS 57 TRP 58 GLU 59 ALA 60 TRP 61 ASN 62 ALA 63 LEU 64 ARG 65 GLY 66 MET 67 SER 68 THR 69 GLU 70 SER 71 ALA 72 LYS 73 GLU 74 ALA 75 TYR 76 VAL 77 LYS 78 LEU 79 LEU 80 ASP 81 THR 82 LEU 83 ALA 84 PRO 85 SER 86 TRP 87 ARG 88 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-04 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 2LBB "Solution Structure Of Acyl Coa Binding Protein From Babesia Bovis T2bo" 100.00 96 100.00 100.00 1.93e-58 DBJ BAN64849 "acyl CoA binding protein [Babesia bovis]" 100.00 88 98.86 98.86 4.18e-57 GB EDO05649 "acyl CoA binding protein [Babesia bovis]" 100.00 88 100.00 100.00 1.22e-57 REF XP_001609217 "acyl CoA binding protein [Babesia bovis T2Bo]" 100.00 88 100.00 100.00 1.22e-57 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 $entity 'Babesia bovis T2Bo' 484906 Eukaryota Chromalveolata Babesia bovis T2Bo 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 . 'LIC VECTOR BG1861' 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 $entity 0.8 mM '[U-95% 15N]' BIS-TRIS 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 5 mM 'natural abundance' EDTA 2 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.8 mM '[U-95% 13C; U-95% 15N]' BIS-TRIS 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 5 mM 'natural abundance' EDTA 2 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM 'natural abundance' BIS-TRIS 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 5 mM 'natural abundance' EDTA 2 mM '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_3 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_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HCACO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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 6.5 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 'acyl CoA binding protein' _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 4.582 0.008 1 2 1 1 MET HB2 H 2.179 0.011 2 3 1 1 MET HB3 H 2.002 0.013 2 4 1 1 MET C C 176.523 0.000 1 5 1 1 MET CA C 54.964 0.031 1 6 1 1 MET CB C 32.776 0.010 1 7 1 1 MET N N 123.818 0.029 1 8 2 2 SER H H 8.709 0.003 1 9 2 2 SER HA H 4.410 0.011 1 10 2 2 SER HB3 H 3.943 0.007 2 11 2 2 SER C C 175.681 0.000 1 12 2 2 SER CA C 60.653 0.000 1 13 2 2 SER CB C 63.811 0.031 1 14 2 2 SER N N 118.878 0.035 1 15 3 3 ALA H H 8.868 0.006 1 16 3 3 ALA HA H 3.993 0.009 1 17 3 3 ALA HB H 1.484 0.007 1 18 3 3 ALA C C 178.889 0.000 1 19 3 3 ALA CA C 54.700 0.051 1 20 3 3 ALA CB C 19.108 0.014 1 21 3 3 ALA N N 123.102 0.039 1 22 4 4 ASP H H 8.036 0.005 1 23 4 4 ASP HA H 4.591 0.004 1 24 4 4 ASP HB2 H 2.739 0.005 2 25 4 4 ASP HB3 H 2.826 0.001 2 26 4 4 ASP C C 177.474 0.000 1 27 4 4 ASP CA C 55.998 0.038 1 28 4 4 ASP CB C 40.617 0.024 1 29 4 4 ASP N N 117.055 0.022 1 30 5 5 ASP H H 8.137 0.003 1 31 5 5 ASP HA H 5.018 0.000 1 32 5 5 ASP HB2 H 3.238 0.001 2 33 5 5 ASP HB3 H 3.263 0.000 2 34 5 5 ASP C C 176.324 0.000 1 35 5 5 ASP CA C 55.634 0.000 1 36 5 5 ASP CB C 41.692 0.008 1 37 5 5 ASP N N 120.002 0.042 1 38 6 6 PHE H H 7.974 0.004 1 39 6 6 PHE HA H 4.026 0.005 1 40 6 6 PHE HB2 H 3.096 0.008 2 41 6 6 PHE HB3 H 3.243 0.006 2 42 6 6 PHE HD1 H 7.217 0.000 3 43 6 6 PHE HD2 H 7.217 0.000 3 44 6 6 PHE C C 175.221 0.000 1 45 6 6 PHE CA C 62.388 0.110 1 46 6 6 PHE CB C 39.883 0.008 1 47 6 6 PHE CD1 C 132.368 0.000 3 48 6 6 PHE CD2 C 132.368 0.000 3 49 6 6 PHE N N 120.289 0.026 1 50 7 7 ASP H H 8.614 0.004 1 51 7 7 ASP HA H 4.033 0.008 1 52 7 7 ASP HB2 H 2.727 0.005 2 53 7 7 ASP HB3 H 2.628 0.005 2 54 7 7 ASP C C 179.367 0.000 1 55 7 7 ASP CA C 57.923 0.038 1 56 7 7 ASP CB C 40.206 0.031 1 57 7 7 ASP N N 117.908 0.015 1 58 8 8 ALA H H 8.252 0.003 1 59 8 8 ALA HA H 4.209 0.003 1 60 8 8 ALA HB H 1.813 0.006 1 61 8 8 ALA C C 179.900 0.000 1 62 8 8 ALA CA C 54.942 0.003 1 63 8 8 ALA CB C 17.986 0.009 1 64 8 8 ALA N N 122.450 0.010 1 65 9 9 ALA H H 8.714 0.002 1 66 9 9 ALA HA H 3.114 0.010 1 67 9 9 ALA HB H 1.262 0.006 1 68 9 9 ALA C C 178.346 0.000 1 69 9 9 ALA CA C 54.847 0.023 1 70 9 9 ALA CB C 19.250 0.005 1 71 9 9 ALA N N 126.332 0.040 1 72 10 10 VAL H H 8.234 0.005 1 73 10 10 VAL HA H 3.797 0.007 1 74 10 10 VAL HB H 1.648 0.005 1 75 10 10 VAL HG1 H 0.573 0.002 1 76 10 10 VAL HG2 H -0.122 0.004 1 77 10 10 VAL C C 180.557 0.000 1 78 10 10 VAL CA C 64.798 0.009 1 79 10 10 VAL CB C 32.034 0.060 1 80 10 10 VAL CG1 C 21.160 0.008 2 81 10 10 VAL CG2 C 22.159 0.012 2 82 10 10 VAL N N 119.717 0.013 1 83 11 11 LYS H H 7.516 0.007 1 84 11 11 LYS HA H 3.857 0.005 1 85 11 11 LYS HB2 H 1.865 0.004 2 86 11 11 LYS HB3 H 1.913 0.013 2 87 11 11 LYS HG2 H 1.498 0.005 2 88 11 11 LYS HG3 H 1.423 0.001 2 89 11 11 LYS HD3 H 1.695 0.000 2 90 11 11 LYS HE3 H 2.981 0.000 2 91 11 11 LYS C C 178.267 0.000 1 92 11 11 LYS CA C 59.684 0.091 1 93 11 11 LYS CB C 32.255 0.042 1 94 11 11 LYS CG C 25.386 0.012 1 95 11 11 LYS CD C 29.484 0.000 1 96 11 11 LYS N N 120.895 0.060 1 97 12 12 TYR H H 8.159 0.004 1 98 12 12 TYR HA H 4.022 0.000 1 99 12 12 TYR HB2 H 3.171 0.008 2 100 12 12 TYR HB3 H 3.062 0.001 2 101 12 12 TYR HD1 H 7.056 0.000 3 102 12 12 TYR HD2 H 7.056 0.000 3 103 12 12 TYR C C 179.025 0.000 1 104 12 12 TYR CA C 62.723 0.034 1 105 12 12 TYR CB C 38.410 0.033 1 106 12 12 TYR CD1 C 134.055 0.000 3 107 12 12 TYR CD2 C 134.055 0.000 3 108 12 12 TYR N N 121.095 0.027 1 109 13 13 VAL H H 8.671 0.002 1 110 13 13 VAL HA H 3.173 0.006 1 111 13 13 VAL HB H 1.918 0.008 1 112 13 13 VAL HG1 H 0.426 0.003 1 113 13 13 VAL HG2 H 0.242 0.002 1 114 13 13 VAL C C 178.361 0.000 1 115 13 13 VAL CA C 66.676 0.020 1 116 13 13 VAL CB C 31.527 0.058 1 117 13 13 VAL CG1 C 25.225 0.017 2 118 13 13 VAL CG2 C 20.583 0.020 2 119 13 13 VAL N N 121.550 0.026 1 120 14 14 SER H H 8.019 0.005 1 121 14 14 SER HA H 4.055 0.006 1 122 14 14 SER HB2 H 3.855 0.004 2 123 14 14 SER HB3 H 3.789 0.001 2 124 14 14 SER C C 174.984 0.000 1 125 14 14 SER CA C 61.032 0.014 1 126 14 14 SER CB C 63.365 0.025 1 127 14 14 SER N N 112.289 0.021 1 128 15 15 ASN H H 7.478 0.003 1 129 15 15 ASN HA H 4.768 0.000 1 130 15 15 ASN HB2 H 2.725 0.002 2 131 15 15 ASN HB3 H 2.691 0.003 2 132 15 15 ASN HD21 H 7.739 0.000 2 133 15 15 ASN HD22 H 6.962 0.002 2 134 15 15 ASN C C 175.575 0.000 1 135 15 15 ASN CA C 53.774 0.000 1 136 15 15 ASN CB C 40.710 0.010 1 137 15 15 ASN N N 115.926 0.024 1 138 15 15 ASN ND2 N 113.848 0.002 1 139 16 16 THR H H 7.579 0.002 1 140 16 16 THR HA H 4.278 0.000 1 141 16 16 THR HB H 3.560 0.003 1 142 16 16 THR HG2 H 1.081 0.000 1 143 16 16 THR C C 175.246 0.000 1 144 16 16 THR CA C 62.328 0.077 1 145 16 16 THR CB C 68.019 0.035 1 146 16 16 THR CG2 C 21.253 0.000 1 147 16 16 THR N N 117.498 0.022 1 148 17 17 THR H H 8.448 0.000 1 149 17 17 THR HA H 4.410 0.006 1 150 17 17 THR HB H 4.465 0.000 1 151 17 17 THR HG2 H 1.226 0.000 1 152 17 17 THR C C 175.870 0.000 1 153 17 17 THR CA C 62.841 0.074 1 154 17 17 THR CB C 68.965 0.013 1 155 17 17 THR CG2 C 21.767 0.000 1 156 17 17 THR N N 117.531 0.000 1 157 18 18 THR H H 7.666 0.003 1 158 18 18 THR HA H 4.372 0.003 1 159 18 18 THR HB H 4.472 0.002 1 160 18 18 THR HG2 H 1.192 0.000 1 161 18 18 THR C C 174.668 0.000 1 162 18 18 THR CA C 61.375 0.052 1 163 18 18 THR CB C 69.319 0.009 1 164 18 18 THR CG2 C 21.711 0.000 1 165 18 18 THR N N 110.060 0.024 1 166 19 19 MET H H 7.464 0.004 1 167 19 19 MET HA H 4.330 0.008 1 168 19 19 MET HB3 H 2.104 0.006 2 169 19 19 MET HG2 H 2.567 0.000 2 170 19 19 MET HG3 H 2.423 0.000 2 171 19 19 MET HE H 2.020 0.000 1 172 19 19 MET C C 175.806 0.000 1 173 19 19 MET CA C 56.728 0.026 1 174 19 19 MET CB C 34.218 0.010 1 175 19 19 MET CG C 31.687 0.021 1 176 19 19 MET CE C 17.429 0.000 1 177 19 19 MET N N 122.566 0.016 1 178 20 20 MET H H 8.846 0.003 1 179 20 20 MET HA H 4.586 0.002 1 180 20 20 MET HB3 H 2.112 0.006 2 181 20 20 MET C C 174.651 0.000 1 182 20 20 MET CA C 54.780 0.025 1 183 20 20 MET CB C 31.384 0.008 1 184 20 20 MET N N 126.939 0.029 1 185 21 21 ALA H H 7.970 0.004 1 186 21 21 ALA HA H 4.805 0.000 1 187 21 21 ALA HB H 1.448 0.008 1 188 21 21 ALA C C 176.899 0.000 1 189 21 21 ALA CA C 51.048 0.000 1 190 21 21 ALA CB C 20.932 0.013 1 191 21 21 ALA N N 125.536 0.020 1 192 22 22 SER H H 10.082 0.002 1 193 22 22 SER HA H 4.610 0.000 1 194 22 22 SER HB2 H 4.104 0.000 2 195 22 22 SER HB3 H 4.443 0.000 2 196 22 22 SER C C 175.090 0.000 1 197 22 22 SER CA C 57.214 0.032 1 198 22 22 SER CB C 65.632 0.033 1 199 22 22 SER N N 121.208 0.011 1 200 23 23 ASN H H 9.236 0.000 1 201 23 23 ASN HA H 4.421 0.007 1 202 23 23 ASN HB3 H 2.858 0.007 2 203 23 23 ASN HD21 H 7.779 0.000 2 204 23 23 ASN HD22 H 7.078 0.000 2 205 23 23 ASN C C 178.317 0.000 1 206 23 23 ASN CA C 57.007 0.049 1 207 23 23 ASN CB C 37.665 0.035 1 208 23 23 ASN N N 120.074 0.000 1 209 23 23 ASN ND2 N 113.480 0.001 1 210 24 24 ASP H H 8.352 0.006 1 211 24 24 ASP HA H 4.432 0.001 1 212 24 24 ASP HB2 H 2.526 0.000 2 213 24 24 ASP HB3 H 2.610 0.004 2 214 24 24 ASP C C 178.759 0.000 1 215 24 24 ASP CA C 57.505 0.004 1 216 24 24 ASP CB C 40.672 0.015 1 217 24 24 ASP N N 120.286 0.044 1 218 25 25 ASP H H 8.062 0.003 1 219 25 25 ASP HA H 4.190 0.001 1 220 25 25 ASP HB2 H 2.337 0.005 2 221 25 25 ASP HB3 H 3.019 0.009 2 222 25 25 ASP C C 178.116 0.000 1 223 25 25 ASP CA C 57.897 0.016 1 224 25 25 ASP CB C 41.019 0.012 1 225 25 25 ASP N N 122.760 0.005 1 226 26 26 LYS H H 8.423 0.004 1 227 26 26 LYS HA H 4.152 0.005 1 228 26 26 LYS HB3 H 1.967 0.005 2 229 26 26 LYS HG2 H 1.477 0.003 2 230 26 26 LYS HG3 H 1.727 0.000 2 231 26 26 LYS HD2 H 1.686 0.000 2 232 26 26 LYS HD3 H 1.751 0.000 2 233 26 26 LYS C C 180.288 0.000 1 234 26 26 LYS CA C 60.865 0.014 1 235 26 26 LYS CB C 32.376 0.018 1 236 26 26 LYS CG C 26.589 0.017 1 237 26 26 LYS CD C 29.755 0.010 1 238 26 26 LYS N N 118.211 0.020 1 239 27 27 LEU H H 7.896 0.005 1 240 27 27 LEU HA H 4.250 0.003 1 241 27 27 LEU HB3 H 1.839 0.006 2 242 27 27 LEU HG H 1.743 0.000 1 243 27 27 LEU HD1 H 0.971 0.000 1 244 27 27 LEU HD2 H 0.893 0.000 1 245 27 27 LEU C C 178.695 0.000 1 246 27 27 LEU CA C 57.775 0.043 1 247 27 27 LEU CB C 41.868 0.011 1 248 27 27 LEU CG C 27.045 0.000 1 249 27 27 LEU CD1 C 24.682 0.000 2 250 27 27 LEU CD2 C 25.108 0.000 2 251 27 27 LEU N N 122.519 0.034 1 252 28 28 CYS H H 7.744 0.002 1 253 28 28 CYS HA H 3.835 0.007 1 254 28 28 CYS HB2 H 3.144 0.007 2 255 28 28 CYS HB3 H 2.406 0.012 2 256 28 28 CYS C C 175.747 0.000 1 257 28 28 CYS CA C 63.309 0.062 1 258 28 28 CYS CB C 26.461 0.021 1 259 28 28 CYS N N 117.866 0.040 1 260 29 29 PHE H H 8.402 0.004 1 261 29 29 PHE HA H 4.292 0.002 1 262 29 29 PHE HB2 H 2.869 0.006 2 263 29 29 PHE HB3 H 3.201 0.010 2 264 29 29 PHE HD1 H 6.439 0.000 3 265 29 29 PHE HD2 H 6.439 0.000 3 266 29 29 PHE C C 177.885 0.000 1 267 29 29 PHE CA C 62.478 0.009 1 268 29 29 PHE CB C 38.061 0.019 1 269 29 29 PHE CD1 C 130.712 0.000 3 270 29 29 PHE CD2 C 130.712 0.000 3 271 29 29 PHE N N 117.889 0.027 1 272 30 30 TYR H H 7.881 0.010 1 273 30 30 TYR HA H 4.259 0.011 1 274 30 30 TYR HB3 H 3.256 0.000 2 275 30 30 TYR HD1 H 7.081 0.000 3 276 30 30 TYR HD2 H 7.081 0.000 3 277 30 30 TYR C C 176.751 0.000 1 278 30 30 TYR CA C 62.117 0.077 1 279 30 30 TYR CB C 38.121 0.044 1 280 30 30 TYR CD1 C 133.093 0.000 3 281 30 30 TYR CD2 C 133.093 0.000 3 282 30 30 TYR N N 117.002 0.035 1 283 31 31 LYS H H 8.566 0.002 1 284 31 31 LYS HA H 3.568 0.008 1 285 31 31 LYS HB2 H 1.592 0.010 2 286 31 31 LYS HB3 H 1.766 0.004 2 287 31 31 LYS HG2 H 2.082 0.000 2 288 31 31 LYS HG3 H 0.517 0.000 2 289 31 31 LYS HE2 H 2.590 0.000 2 290 31 31 LYS HE3 H 2.459 0.000 2 291 31 31 LYS C C 176.880 0.000 1 292 31 31 LYS CA C 59.483 0.027 1 293 31 31 LYS CB C 30.151 0.032 1 294 31 31 LYS CG C 23.879 0.060 1 295 31 31 LYS CE C 42.562 0.015 1 296 31 31 LYS N N 118.788 0.021 1 297 32 32 TYR H H 8.049 0.003 1 298 32 32 TYR HA H 4.570 0.013 1 299 32 32 TYR HB2 H 3.125 0.008 2 300 32 32 TYR HB3 H 3.818 0.003 2 301 32 32 TYR HD1 H 6.841 0.000 3 302 32 32 TYR HD2 H 6.841 0.000 3 303 32 32 TYR HE1 H 6.668 0.000 3 304 32 32 TYR HE2 H 6.668 0.000 3 305 32 32 TYR C C 177.642 0.000 1 306 32 32 TYR CA C 59.717 0.089 1 307 32 32 TYR CB C 37.858 0.005 1 308 32 32 TYR CD1 C 132.154 0.000 3 309 32 32 TYR CD2 C 132.154 0.000 3 310 32 32 TYR CE1 C 117.931 0.000 3 311 32 32 TYR CE2 C 117.931 0.000 3 312 32 32 TYR N N 119.691 0.021 1 313 33 33 TYR H H 8.659 0.002 1 314 33 33 TYR HA H 3.996 0.004 1 315 33 33 TYR HB2 H 3.233 0.010 2 316 33 33 TYR HB3 H 3.547 0.004 2 317 33 33 TYR HD1 H 6.717 0.000 3 318 33 33 TYR HD2 H 6.717 0.000 3 319 33 33 TYR HE1 H 6.728 0.000 3 320 33 33 TYR HE2 H 6.728 0.000 3 321 33 33 TYR C C 179.569 0.000 1 322 33 33 TYR CA C 63.094 0.033 1 323 33 33 TYR CB C 38.709 0.044 1 324 33 33 TYR CD1 C 132.528 0.000 3 325 33 33 TYR CD2 C 132.528 0.000 3 326 33 33 TYR CE1 C 118.557 0.000 3 327 33 33 TYR CE2 C 118.557 0.000 3 328 33 33 TYR N N 119.966 0.030 1 329 34 34 LYS H H 8.154 0.000 1 330 34 34 LYS HA H 3.188 0.008 1 331 34 34 LYS HB2 H 0.251 0.007 2 332 34 34 LYS HB3 H -0.535 0.011 2 333 34 34 LYS HG2 H 0.557 0.009 2 334 34 34 LYS HG3 H -0.064 0.000 2 335 34 34 LYS HD2 H 1.169 0.003 2 336 34 34 LYS HD3 H 0.811 0.003 2 337 34 34 LYS HE3 H 2.421 0.000 2 338 34 34 LYS C C 178.265 0.000 1 339 34 34 LYS CA C 56.653 0.057 1 340 34 34 LYS CB C 27.195 0.057 1 341 34 34 LYS CG C 22.523 0.020 1 342 34 34 LYS CD C 26.412 0.055 1 343 34 34 LYS CE C 41.707 0.000 1 344 34 34 LYS N N 119.952 0.003 1 345 35 35 GLN H H 8.058 0.003 1 346 35 35 GLN HA H 4.293 0.005 1 347 35 35 GLN HB2 H 2.650 0.006 2 348 35 35 GLN HB3 H 1.825 0.012 2 349 35 35 GLN HG2 H 1.757 0.000 2 350 35 35 GLN HG3 H 2.118 0.000 2 351 35 35 GLN C C 176.814 0.000 1 352 35 35 GLN CA C 57.507 0.065 1 353 35 35 GLN CB C 27.467 0.069 1 354 35 35 GLN CG C 32.385 0.020 1 355 35 35 GLN N N 121.417 0.013 1 356 36 36 ALA H H 8.004 0.003 1 357 36 36 ALA HA H 3.994 0.008 1 358 36 36 ALA HB H 0.909 0.010 1 359 36 36 ALA C C 177.940 0.000 1 360 36 36 ALA CA C 54.116 0.032 1 361 36 36 ALA CB C 21.701 0.045 1 362 36 36 ALA N N 115.844 0.035 1 363 37 37 THR H H 7.338 0.004 1 364 37 37 THR HA H 4.161 0.001 1 365 37 37 THR HB H 3.922 0.001 1 366 37 37 THR HG2 H 0.858 0.003 1 367 37 37 THR C C 175.321 0.000 1 368 37 37 THR CA C 62.223 0.024 1 369 37 37 THR CB C 70.540 0.024 1 370 37 37 THR CG2 C 21.004 0.020 1 371 37 37 THR N N 104.718 0.023 1 372 38 38 VAL H H 8.470 0.002 1 373 38 38 VAL HA H 4.062 0.007 1 374 38 38 VAL HB H 2.292 0.009 1 375 38 38 VAL HG1 H 1.118 0.000 1 376 38 38 VAL HG2 H 0.998 0.000 1 377 38 38 VAL C C 176.653 0.000 1 378 38 38 VAL CA C 63.747 0.007 1 379 38 38 VAL CB C 32.957 0.015 1 380 38 38 VAL CG1 C 21.505 0.000 2 381 38 38 VAL CG2 C 22.062 0.000 2 382 38 38 VAL N N 123.486 0.043 1 383 39 39 GLY H H 7.779 0.003 1 384 39 39 GLY HA2 H 4.384 0.006 2 385 39 39 GLY HA3 H 3.971 0.002 2 386 39 39 GLY C C 172.165 0.000 1 387 39 39 GLY CA C 43.413 0.014 1 388 39 39 GLY N N 110.048 0.013 1 389 40 40 ASP H H 8.246 0.006 1 390 40 40 ASP HA H 4.453 0.007 1 391 40 40 ASP HB2 H 2.342 0.008 2 392 40 40 ASP HB3 H 2.444 0.011 2 393 40 40 ASP C C 176.510 0.000 1 394 40 40 ASP CA C 54.422 0.093 1 395 40 40 ASP CB C 41.175 0.024 1 396 40 40 ASP N N 119.900 0.027 1 397 41 41 CYS H H 8.532 0.003 1 398 41 41 CYS HA H 1.875 0.008 1 399 41 41 CYS HB2 H 1.886 0.000 2 400 41 41 CYS HB3 H 0.508 0.005 2 401 41 41 CYS C C 175.112 0.000 1 402 41 41 CYS CA C 60.273 0.033 1 403 41 41 CYS CB C 25.094 0.062 1 404 41 41 CYS N N 121.374 0.012 1 405 42 42 ASN H H 7.293 0.005 1 406 42 42 ASN HA H 4.835 0.000 1 407 42 42 ASN HB2 H 3.067 0.009 2 408 42 42 ASN HB3 H 2.714 0.004 2 409 42 42 ASN HD21 H 7.575 0.001 2 410 42 42 ASN HD22 H 6.746 0.003 2 411 42 42 ASN C C 175.029 0.000 1 412 42 42 ASN CA C 52.067 0.000 1 413 42 42 ASN CB C 37.681 0.010 1 414 42 42 ASN N N 128.445 0.006 1 415 42 42 ASN ND2 N 110.085 0.025 1 416 43 43 LYS H H 7.290 0.003 1 417 43 43 LYS HB2 H 1.828 0.004 2 418 43 43 LYS HB3 H 2.104 0.001 2 419 43 43 LYS HG2 H 1.894 0.000 2 420 43 43 LYS HG3 H 1.726 0.000 2 421 43 43 LYS HD3 H 1.971 0.000 2 422 43 43 LYS HE3 H 3.250 0.002 2 423 43 43 LYS C C 174.848 0.000 1 424 43 43 LYS CA C 52.951 0.000 1 425 43 43 LYS CB C 34.267 0.032 1 426 43 43 LYS CG C 24.373 0.043 1 427 43 43 LYS CD C 29.157 0.000 1 428 43 43 LYS CE C 42.368 0.000 1 429 43 43 LYS N N 119.964 0.026 1 430 44 44 PRO HA H 4.464 0.009 1 431 44 44 PRO HB2 H 2.216 0.006 2 432 44 44 PRO HB3 H 1.744 0.011 2 433 44 44 PRO HG3 H 1.978 0.003 2 434 44 44 PRO HD2 H 3.874 0.004 2 435 44 44 PRO HD3 H 3.659 0.002 2 436 44 44 PRO C C 175.233 0.000 1 437 44 44 PRO CA C 62.252 0.004 1 438 44 44 PRO CB C 32.172 0.038 1 439 44 44 PRO CG C 27.246 0.014 1 440 44 44 PRO CD C 50.701 0.027 1 441 45 45 LYS H H 8.079 0.005 1 442 45 45 LYS HA H 2.287 0.013 1 443 45 45 LYS HB2 H 0.647 0.006 2 444 45 45 LYS HB3 H 1.006 0.001 2 445 45 45 LYS HG2 H 0.234 0.006 2 446 45 45 LYS HG3 H 0.946 0.000 2 447 45 45 LYS HD3 H 1.350 0.002 2 448 45 45 LYS HE3 H 2.798 0.004 2 449 45 45 LYS C C 175.137 0.000 1 450 45 45 LYS CA C 54.368 0.024 1 451 45 45 LYS CB C 32.529 0.032 1 452 45 45 LYS CG C 23.692 0.013 1 453 45 45 LYS CD C 29.616 0.006 1 454 45 45 LYS CE C 41.968 0.020 1 455 45 45 LYS N N 123.250 0.032 1 456 46 46 PRO HA H 4.288 0.002 1 457 46 46 PRO HB2 H 2.309 0.006 2 458 46 46 PRO HB3 H 1.723 0.007 2 459 46 46 PRO HG2 H 1.836 0.000 2 460 46 46 PRO HG3 H 1.700 0.000 2 461 46 46 PRO HD2 H 2.779 0.000 2 462 46 46 PRO HD3 H 3.360 0.000 2 463 46 46 PRO C C 175.828 0.000 1 464 46 46 PRO CA C 62.401 0.003 1 465 46 46 PRO CB C 32.555 0.003 1 466 46 46 PRO CG C 27.310 0.012 1 467 46 46 PRO CD C 51.013 0.007 1 468 47 47 GLY H H 8.204 0.006 1 469 47 47 GLY HA2 H 4.005 0.006 2 470 47 47 GLY HA3 H 3.805 0.006 2 471 47 47 GLY C C 174.734 0.000 1 472 47 47 GLY CA C 44.890 0.008 1 473 47 47 GLY N N 106.711 0.022 1 474 48 48 MET H H 8.192 0.004 1 475 48 48 MET HA H 4.103 0.008 1 476 48 48 MET HB2 H 2.047 0.000 2 477 48 48 MET HB3 H 2.581 0.006 2 478 48 48 MET C C 177.162 0.000 1 479 48 48 MET CA C 57.076 0.021 1 480 48 48 MET CB C 32.225 0.022 1 481 48 48 MET N N 117.117 0.023 1 482 49 49 LEU H H 8.248 0.006 1 483 49 49 LEU HA H 4.350 0.006 1 484 49 49 LEU HB2 H 1.645 0.004 2 485 49 49 LEU HB3 H 1.707 0.008 2 486 49 49 LEU HG H 1.630 0.000 1 487 49 49 LEU HD1 H 0.923 0.000 1 488 49 49 LEU HD2 H 0.866 0.003 1 489 49 49 LEU C C 178.037 0.000 1 490 49 49 LEU CA C 55.312 0.099 1 491 49 49 LEU CB C 41.526 0.029 1 492 49 49 LEU CG C 27.206 0.000 1 493 49 49 LEU CD1 C 25.164 0.000 2 494 49 49 LEU CD2 C 22.776 0.047 2 495 49 49 LEU N N 117.402 0.043 1 496 50 50 GLN H H 7.757 0.004 1 497 50 50 GLN HA H 4.562 0.008 1 498 50 50 GLN HB2 H 2.172 0.003 2 499 50 50 GLN HB3 H 2.091 0.002 2 500 50 50 GLN HG2 H 2.311 0.000 2 501 50 50 GLN HG3 H 2.290 0.000 2 502 50 50 GLN HE21 H 6.889 0.001 2 503 50 50 GLN HE22 H 7.597 0.001 2 504 50 50 GLN C C 176.366 0.000 1 505 50 50 GLN CA C 54.594 0.018 1 506 50 50 GLN CB C 28.114 0.023 1 507 50 50 GLN CG C 34.051 0.017 1 508 50 50 GLN N N 121.225 0.010 1 509 50 50 GLN NE2 N 112.430 0.010 1 510 51 51 LEU H H 7.757 0.005 1 511 51 51 LEU HA H 3.706 0.009 1 512 51 51 LEU HB2 H 1.714 0.005 2 513 51 51 LEU HB3 H 1.486 0.010 2 514 51 51 LEU HG H 1.581 0.000 1 515 51 51 LEU HD1 H 0.945 0.000 1 516 51 51 LEU HD2 H 0.904 0.000 1 517 51 51 LEU C C 178.198 0.000 1 518 51 51 LEU CA C 58.819 0.039 1 519 51 51 LEU CB C 41.787 0.021 1 520 51 51 LEU CG C 26.922 0.000 1 521 51 51 LEU CD1 C 24.569 0.000 2 522 51 51 LEU CD2 C 23.701 0.000 2 523 51 51 LEU N N 121.796 0.031 1 524 52 52 GLN H H 8.563 0.003 1 525 52 52 GLN HA H 4.119 0.009 1 526 52 52 GLN HB3 H 2.129 0.007 2 527 52 52 GLN HG3 H 2.497 0.004 2 528 52 52 GLN HE21 H 7.652 0.001 2 529 52 52 GLN HE22 H 7.044 0.002 2 530 52 52 GLN C C 179.173 0.000 1 531 52 52 GLN CA C 59.034 0.030 1 532 52 52 GLN CB C 27.837 0.015 1 533 52 52 GLN CG C 34.110 0.007 1 534 52 52 GLN N N 115.712 0.036 1 535 52 52 GLN NE2 N 112.544 0.004 1 536 53 53 GLU H H 8.049 0.008 1 537 53 53 GLU HA H 4.157 0.007 1 538 53 53 GLU HB2 H 2.075 0.002 2 539 53 53 GLU HB3 H 2.168 0.008 2 540 53 53 GLU HG2 H 2.174 0.000 2 541 53 53 GLU HG3 H 2.405 0.001 2 542 53 53 GLU C C 179.564 0.000 1 543 53 53 GLU CA C 58.462 0.039 1 544 53 53 GLU CB C 29.109 0.064 1 545 53 53 GLU CG C 36.547 0.094 1 546 53 53 GLU N N 117.478 0.015 1 547 54 54 LYS H H 8.457 0.006 1 548 54 54 LYS HA H 3.915 0.006 1 549 54 54 LYS HB2 H 1.907 0.001 2 550 54 54 LYS HB3 H 1.765 0.006 2 551 54 54 LYS HG2 H 1.367 0.000 2 552 54 54 LYS HG3 H 1.279 0.002 2 553 54 54 LYS HD2 H 1.636 0.000 2 554 54 54 LYS HD3 H 1.489 0.001 2 555 54 54 LYS HE3 H 2.884 0.000 2 556 54 54 LYS C C 177.957 0.000 1 557 54 54 LYS CA C 60.793 0.040 1 558 54 54 LYS CB C 32.091 0.021 1 559 54 54 LYS CG C 25.145 0.010 1 560 54 54 LYS CD C 29.731 0.007 1 561 54 54 LYS CE C 42.039 0.000 1 562 54 54 LYS N N 123.398 0.016 1 563 55 55 TYR H H 8.145 0.004 1 564 55 55 TYR HA H 4.602 0.003 1 565 55 55 TYR HB2 H 3.236 0.012 2 566 55 55 TYR HB3 H 3.123 0.006 2 567 55 55 TYR HD1 H 7.209 0.000 3 568 55 55 TYR HD2 H 7.209 0.000 3 569 55 55 TYR HE1 H 6.860 0.000 3 570 55 55 TYR HE2 H 6.860 0.000 3 571 55 55 TYR C C 180.036 0.000 1 572 55 55 TYR CA C 59.946 0.002 1 573 55 55 TYR CB C 37.288 0.083 1 574 55 55 TYR CD1 C 132.668 0.000 3 575 55 55 TYR CD2 C 132.668 0.000 3 576 55 55 TYR CE1 C 118.235 0.000 3 577 55 55 TYR CE2 C 118.235 0.000 3 578 55 55 TYR N N 117.975 0.007 1 579 56 56 LYS H H 7.633 0.005 1 580 56 56 LYS HA H 3.900 0.004 1 581 56 56 LYS HB3 H 1.730 0.007 2 582 56 56 LYS HD2 H 1.271 0.000 2 583 56 56 LYS HD3 H 1.061 0.000 2 584 56 56 LYS C C 177.184 0.000 1 585 56 56 LYS CA C 60.475 0.004 1 586 56 56 LYS CB C 32.699 0.015 1 587 56 56 LYS CD C 29.595 0.020 1 588 56 56 LYS N N 120.315 0.027 1 589 57 57 TRP H H 8.321 0.006 1 590 57 57 TRP HA H 4.408 0.007 1 591 57 57 TRP HB2 H 3.512 0.005 2 592 57 57 TRP HB3 H 3.409 0.003 2 593 57 57 TRP HD1 H 7.053 0.000 1 594 57 57 TRP HE1 H 9.657 0.000 1 595 57 57 TRP HE3 H 7.384 0.000 1 596 57 57 TRP HZ2 H 7.322 0.000 1 597 57 57 TRP C C 178.602 0.000 1 598 57 57 TRP CA C 63.078 0.084 1 599 57 57 TRP CB C 30.123 0.028 1 600 57 57 TRP CD1 C 126.596 0.000 1 601 57 57 TRP CE3 C 120.106 0.000 1 602 57 57 TRP CZ2 C 114.573 0.000 1 603 57 57 TRP N N 120.183 0.021 1 604 57 57 TRP NE1 N 131.536 0.000 1 605 58 58 GLU H H 9.247 0.004 1 606 58 58 GLU HA H 3.906 0.003 1 607 58 58 GLU HB2 H 2.326 0.012 2 608 58 58 GLU HB3 H 2.239 0.007 2 609 58 58 GLU HG2 H 2.940 0.000 2 610 58 58 GLU HG3 H 2.711 0.000 2 611 58 58 GLU C C 179.910 0.000 1 612 58 58 GLU CA C 59.846 0.097 1 613 58 58 GLU CB C 29.951 0.017 1 614 58 58 GLU CG C 37.233 0.014 1 615 58 58 GLU N N 117.367 0.018 1 616 59 59 ALA H H 7.928 0.003 1 617 59 59 ALA HA H 4.202 0.007 1 618 59 59 ALA HB H 1.674 0.005 1 619 59 59 ALA C C 179.260 0.000 1 620 59 59 ALA CA C 54.795 0.005 1 621 59 59 ALA CB C 18.792 0.008 1 622 59 59 ALA N N 121.373 0.019 1 623 60 60 TRP H H 8.073 0.004 1 624 60 60 TRP HA H 4.822 0.000 1 625 60 60 TRP HB2 H 3.586 0.001 2 626 60 60 TRP HB3 H 3.223 0.002 2 627 60 60 TRP HD1 H 7.590 0.000 1 628 60 60 TRP HE1 H 10.163 0.000 1 629 60 60 TRP HZ2 H 7.246 0.000 1 630 60 60 TRP C C 179.720 0.000 1 631 60 60 TRP CA C 57.750 0.000 1 632 60 60 TRP CB C 30.183 0.024 1 633 60 60 TRP CD1 C 127.686 0.000 1 634 60 60 TRP CZ2 C 116.020 0.000 1 635 60 60 TRP N N 118.108 0.035 1 636 60 60 TRP NE1 N 131.241 0.000 1 637 61 61 ASN H H 9.543 0.005 1 638 61 61 ASN HA H 3.513 0.007 1 639 61 61 ASN HB2 H 1.921 0.002 2 640 61 61 ASN HB3 H 1.085 0.008 2 641 61 61 ASN HD21 H 6.789 0.001 2 642 61 61 ASN HD22 H 7.618 0.005 2 643 61 61 ASN C C 176.507 0.000 1 644 61 61 ASN CA C 57.536 0.049 1 645 61 61 ASN CB C 38.970 0.006 1 646 61 61 ASN N N 120.881 0.017 1 647 61 61 ASN ND2 N 116.803 0.018 1 648 62 62 ALA H H 7.349 0.004 1 649 62 62 ALA HA H 4.188 0.005 1 650 62 62 ALA HB H 1.549 0.008 1 651 62 62 ALA C C 178.226 0.000 1 652 62 62 ALA CA C 53.861 0.017 1 653 62 62 ALA CB C 18.682 0.013 1 654 62 62 ALA N N 117.313 0.028 1 655 63 63 LEU H H 7.724 0.002 1 656 63 63 LEU HA H 4.378 0.006 1 657 63 63 LEU HB2 H 2.130 0.007 2 658 63 63 LEU HB3 H 1.835 0.008 2 659 63 63 LEU HD2 H 0.983 0.000 1 660 63 63 LEU C C 175.265 0.000 1 661 63 63 LEU CA C 54.054 0.001 1 662 63 63 LEU CB C 41.612 0.028 1 663 63 63 LEU CD2 C 27.322 0.000 2 664 63 63 LEU N N 116.196 0.011 1 665 64 64 ARG H H 6.800 0.003 1 666 64 64 ARG HA H 4.003 0.008 1 667 64 64 ARG HB2 H 1.730 0.011 2 668 64 64 ARG HB3 H 1.602 0.008 2 669 64 64 ARG HG2 H 1.591 0.000 2 670 64 64 ARG HG3 H 1.407 0.001 2 671 64 64 ARG HD2 H 3.261 0.001 2 672 64 64 ARG HD3 H 3.086 0.005 2 673 64 64 ARG HE H 7.030 0.002 1 674 64 64 ARG C C 177.909 0.000 1 675 64 64 ARG CA C 59.036 0.029 1 676 64 64 ARG CB C 30.024 0.027 1 677 64 64 ARG CG C 27.493 0.038 1 678 64 64 ARG CD C 43.201 0.019 1 679 64 64 ARG N N 119.415 0.017 1 680 64 64 ARG NE N 113.551 0.054 1 681 65 65 GLY H H 9.905 0.005 1 682 65 65 GLY HA2 H 3.736 0.005 2 683 65 65 GLY HA3 H 4.427 0.006 2 684 65 65 GLY C C 175.028 0.000 1 685 65 65 GLY CA C 44.440 0.066 1 686 65 65 GLY N N 116.241 0.027 1 687 66 66 MET H H 8.535 0.001 1 688 66 66 MET HA H 4.315 0.006 1 689 66 66 MET HB2 H 2.438 0.005 2 690 66 66 MET HB3 H 1.990 0.014 2 691 66 66 MET HG2 H 2.553 0.000 2 692 66 66 MET HG3 H 3.084 0.000 2 693 66 66 MET HE H 2.187 0.000 1 694 66 66 MET C C 176.983 0.000 1 695 66 66 MET CA C 56.780 0.001 1 696 66 66 MET CB C 34.243 0.030 1 697 66 66 MET CG C 32.670 0.019 1 698 66 66 MET CE C 18.237 0.000 1 699 66 66 MET N N 123.914 0.012 1 700 67 67 SER H H 9.238 0.004 1 701 67 67 SER HA H 4.508 0.007 1 702 67 67 SER HB2 H 4.451 0.001 2 703 67 67 SER HB3 H 4.162 0.004 2 704 67 67 SER C C 174.719 0.000 1 705 67 67 SER CA C 58.014 0.066 1 706 67 67 SER CB C 64.904 0.045 1 707 67 67 SER N N 126.221 0.029 1 708 68 68 THR H H 8.806 0.002 1 709 68 68 THR HA H 3.854 0.010 1 710 68 68 THR HB H 4.161 0.007 1 711 68 68 THR HG2 H 1.321 0.000 1 712 68 68 THR C C 176.872 0.000 1 713 68 68 THR CA C 66.458 0.012 1 714 68 68 THR CB C 68.900 0.022 1 715 68 68 THR CG2 C 21.518 0.000 1 716 68 68 THR N N 116.709 0.019 1 717 69 69 GLU H H 8.521 0.003 1 718 69 69 GLU HA H 3.789 0.008 1 719 69 69 GLU HB2 H 2.006 0.001 2 720 69 69 GLU HB3 H 1.950 0.000 2 721 69 69 GLU HG2 H 2.249 0.000 2 722 69 69 GLU HG3 H 2.329 0.000 2 723 69 69 GLU C C 178.893 0.000 1 724 69 69 GLU CA C 60.210 0.029 1 725 69 69 GLU CB C 29.169 0.006 1 726 69 69 GLU CG C 36.628 0.003 1 727 69 69 GLU N N 119.523 0.017 1 728 70 70 SER H H 8.079 0.004 1 729 70 70 SER HA H 4.018 0.000 1 730 70 70 SER HB3 H 3.837 0.000 2 731 70 70 SER C C 177.107 0.000 1 732 70 70 SER CB C 62.632 0.000 1 733 70 70 SER N N 116.532 0.017 1 734 71 71 ALA H H 8.127 0.004 1 735 71 71 ALA HA H 4.085 0.004 1 736 71 71 ALA HB H 1.557 0.011 1 737 71 71 ALA C C 178.645 0.000 1 738 71 71 ALA CA C 55.673 0.031 1 739 71 71 ALA CB C 17.989 0.023 1 740 71 71 ALA N N 127.022 0.008 1 741 72 72 LYS H H 7.997 0.003 1 742 72 72 LYS HA H 3.627 0.007 1 743 72 72 LYS HB2 H 1.860 0.007 2 744 72 72 LYS HB3 H 1.504 0.005 2 745 72 72 LYS HG2 H 1.286 0.002 2 746 72 72 LYS HG3 H -0.820 0.001 2 747 72 72 LYS HD2 H 1.369 0.000 2 748 72 72 LYS HD3 H 1.281 0.000 2 749 72 72 LYS HE3 H 2.438 0.000 2 750 72 72 LYS C C 178.857 0.000 1 751 72 72 LYS CA C 60.064 0.027 1 752 72 72 LYS CB C 33.519 0.032 1 753 72 72 LYS CG C 26.302 0.025 1 754 72 72 LYS CD C 30.225 0.009 1 755 72 72 LYS CE C 41.989 0.000 1 756 72 72 LYS N N 117.767 0.012 1 757 73 73 GLU H H 8.005 0.002 1 758 73 73 GLU HA H 3.759 0.010 1 759 73 73 GLU HB2 H 2.167 0.007 2 760 73 73 GLU HB3 H 2.075 0.001 2 761 73 73 GLU C C 178.021 0.000 1 762 73 73 GLU CA C 59.593 0.042 1 763 73 73 GLU CB C 29.843 0.024 1 764 73 73 GLU N N 117.232 0.031 1 765 74 74 ALA H H 7.830 0.004 1 766 74 74 ALA HA H 3.770 0.007 1 767 74 74 ALA HB H 0.460 0.006 1 768 74 74 ALA C C 179.737 0.000 1 769 74 74 ALA CA C 54.978 0.030 1 770 74 74 ALA CB C 15.455 0.032 1 771 74 74 ALA N N 121.261 0.015 1 772 75 75 TYR H H 7.922 0.003 1 773 75 75 TYR HA H 3.922 0.000 1 774 75 75 TYR HB2 H 3.839 0.000 2 775 75 75 TYR HB3 H 3.206 0.000 2 776 75 75 TYR HD1 H 7.139 0.000 3 777 75 75 TYR HD2 H 7.139 0.000 3 778 75 75 TYR HE1 H 6.638 0.000 3 779 75 75 TYR HE2 H 6.638 0.000 3 780 75 75 TYR C C 176.886 0.000 1 781 75 75 TYR CA C 62.540 0.030 1 782 75 75 TYR CB C 39.822 0.014 1 783 75 75 TYR CD1 C 132.725 0.000 3 784 75 75 TYR CD2 C 132.725 0.000 3 785 75 75 TYR CE1 C 118.671 0.000 3 786 75 75 TYR CE2 C 118.671 0.000 3 787 75 75 TYR N N 120.474 0.037 1 788 76 76 VAL H H 8.102 0.005 1 789 76 76 VAL HA H 3.447 0.006 1 790 76 76 VAL HB H 2.194 0.006 1 791 76 76 VAL HG2 H 1.349 0.000 1 792 76 76 VAL C C 177.026 0.000 1 793 76 76 VAL CA C 67.360 0.012 1 794 76 76 VAL CB C 32.329 0.036 1 795 76 76 VAL CG2 C 22.807 0.000 2 796 76 76 VAL N N 117.622 0.023 1 797 77 77 LYS H H 8.763 0.003 1 798 77 77 LYS HA H 4.156 0.007 1 799 77 77 LYS HB3 H 1.832 0.005 2 800 77 77 LYS HG2 H 1.627 0.001 2 801 77 77 LYS HG3 H 1.474 0.000 2 802 77 77 LYS HD3 H 1.689 0.000 2 803 77 77 LYS C C 179.777 0.000 1 804 77 77 LYS CA C 59.450 0.021 1 805 77 77 LYS CB C 32.197 0.002 1 806 77 77 LYS CG C 25.591 0.038 1 807 77 77 LYS CD C 29.342 0.000 1 808 77 77 LYS N N 118.055 0.014 1 809 78 78 LEU H H 7.686 0.003 1 810 78 78 LEU HA H 4.193 0.001 1 811 78 78 LEU HB2 H 1.256 0.006 2 812 78 78 LEU HB3 H 1.791 0.005 2 813 78 78 LEU HD1 H 0.771 0.003 1 814 78 78 LEU HD2 H -0.030 0.005 1 815 78 78 LEU C C 179.123 0.000 1 816 78 78 LEU CA C 57.685 0.037 1 817 78 78 LEU CB C 40.507 0.018 1 818 78 78 LEU CD1 C 22.444 0.021 2 819 78 78 LEU CD2 C 25.822 0.052 2 820 78 78 LEU N N 120.939 0.043 1 821 79 79 LEU H H 7.884 0.001 1 822 79 79 LEU HA H 4.124 0.006 1 823 79 79 LEU HB2 H 1.794 0.003 2 824 79 79 LEU HB3 H 1.048 0.005 2 825 79 79 LEU HG H 0.609 0.000 1 826 79 79 LEU HD1 H 0.769 0.002 1 827 79 79 LEU HD2 H -0.494 0.000 1 828 79 79 LEU C C 177.612 0.000 1 829 79 79 LEU CA C 58.761 0.041 1 830 79 79 LEU CB C 40.909 0.016 1 831 79 79 LEU CG C 26.664 0.000 1 832 79 79 LEU CD1 C 24.110 0.035 2 833 79 79 LEU CD2 C 26.390 0.041 2 834 79 79 LEU N N 122.467 0.026 1 835 80 80 ASP H H 9.152 0.004 1 836 80 80 ASP HA H 4.544 0.007 1 837 80 80 ASP HB2 H 3.071 0.001 2 838 80 80 ASP HB3 H 2.721 0.006 2 839 80 80 ASP C C 178.540 0.000 1 840 80 80 ASP CA C 57.817 0.076 1 841 80 80 ASP CB C 40.958 0.009 1 842 80 80 ASP N N 117.387 0.023 1 843 81 81 THR H H 7.632 0.001 1 844 81 81 THR HA H 4.123 0.003 1 845 81 81 THR HB H 4.472 0.003 1 846 81 81 THR HG2 H 1.326 0.000 1 847 81 81 THR C C 175.791 0.000 1 848 81 81 THR CA C 65.489 0.038 1 849 81 81 THR CB C 69.542 0.002 1 850 81 81 THR CG2 C 21.366 0.000 1 851 81 81 THR N N 112.396 0.020 1 852 82 82 LEU H H 8.010 0.005 1 853 82 82 LEU HA H 4.343 0.005 1 854 82 82 LEU HB2 H 1.832 0.005 2 855 82 82 LEU HB3 H 1.658 0.005 2 856 82 82 LEU HG H 1.883 0.000 1 857 82 82 LEU HD1 H 0.963 0.000 1 858 82 82 LEU HD2 H 0.937 0.003 1 859 82 82 LEU C C 178.164 0.000 1 860 82 82 LEU CA C 56.803 0.030 1 861 82 82 LEU CB C 43.996 0.020 1 862 82 82 LEU CG C 26.979 0.000 1 863 82 82 LEU CD1 C 22.378 0.000 2 864 82 82 LEU CD2 C 25.991 0.036 2 865 82 82 LEU N N 121.831 0.023 1 866 83 83 ALA H H 9.093 0.004 1 867 83 83 ALA HA H 4.931 0.000 1 868 83 83 ALA HB H 1.375 0.002 1 869 83 83 ALA C C 172.937 0.000 1 870 83 83 ALA CA C 49.928 0.000 1 871 83 83 ALA CB C 18.987 0.040 1 872 83 83 ALA N N 122.964 0.017 1 873 84 84 PRO HA H 4.746 0.000 1 874 84 84 PRO HB2 H 2.009 0.009 2 875 84 84 PRO HB3 H 2.571 0.006 2 876 84 84 PRO HG2 H 2.172 0.000 2 877 84 84 PRO HG3 H 2.093 0.000 2 878 84 84 PRO HD2 H 3.711 0.005 2 879 84 84 PRO HD3 H 3.487 0.004 2 880 84 84 PRO C C 179.052 0.000 1 881 84 84 PRO CA C 65.344 0.000 1 882 84 84 PRO CB C 32.181 0.018 1 883 84 84 PRO CG C 27.552 0.018 1 884 84 84 PRO CD C 49.646 0.005 1 885 85 85 SER H H 8.313 0.006 1 886 85 85 SER HA H 4.545 0.005 1 887 85 85 SER HB2 H 4.054 0.011 2 888 85 85 SER HB3 H 4.000 0.002 2 889 85 85 SER C C 176.203 0.000 1 890 85 85 SER CA C 57.774 0.003 1 891 85 85 SER CB C 63.290 0.053 1 892 85 85 SER N N 112.018 0.005 1 893 86 86 TRP H H 8.278 0.004 1 894 86 86 TRP HA H 3.893 0.009 1 895 86 86 TRP HB2 H 2.808 0.002 2 896 86 86 TRP HB3 H 1.792 0.011 2 897 86 86 TRP HD1 H 7.764 0.000 1 898 86 86 TRP HE1 H 10.586 0.000 1 899 86 86 TRP HE3 H 7.200 0.000 1 900 86 86 TRP HZ2 H 7.291 0.000 1 901 86 86 TRP C C 176.700 0.000 1 902 86 86 TRP CA C 60.247 0.000 1 903 86 86 TRP CB C 25.410 0.024 1 904 86 86 TRP CD1 C 128.743 0.000 1 905 86 86 TRP CE3 C 123.146 0.000 1 906 86 86 TRP CZ2 C 113.225 0.000 1 907 86 86 TRP N N 123.153 0.030 1 908 86 86 TRP NE1 N 131.084 0.000 1 909 87 87 ARG H H 6.973 0.010 1 910 87 87 ARG HA H 3.344 0.006 1 911 87 87 ARG HB2 H 1.225 0.006 2 912 87 87 ARG HB3 H 0.810 0.009 2 913 87 87 ARG HG2 H -0.374 0.006 2 914 87 87 ARG HG3 H -0.252 0.002 2 915 87 87 ARG HD2 H 2.470 0.000 2 916 87 87 ARG HD3 H 2.623 0.000 2 917 87 87 ARG HE H 7.295 0.015 1 918 87 87 ARG C C 176.351 0.000 1 919 87 87 ARG CA C 56.978 0.013 1 920 87 87 ARG CB C 29.789 0.008 1 921 87 87 ARG CG C 25.689 0.009 1 922 87 87 ARG CD C 42.798 0.023 1 923 87 87 ARG N N 119.029 0.021 1 924 87 87 ARG NE N 115.346 0.039 1 925 88 88 ASN H H 7.700 0.002 1 926 88 88 ASN HA H 4.290 0.003 1 927 88 88 ASN HB2 H 2.823 0.006 2 928 88 88 ASN HB3 H 2.722 0.001 2 929 88 88 ASN HD21 H 6.832 0.000 2 930 88 88 ASN HD22 H 7.499 0.000 2 931 88 88 ASN C C 179.994 0.000 1 932 88 88 ASN CA C 55.392 0.057 1 933 88 88 ASN CB C 39.789 0.067 1 934 88 88 ASN N N 122.518 0.020 1 935 88 88 ASN ND2 N 111.413 0.003 1 stop_ save_