data_18425 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Resonance Assignments of Ca2+-bound human S100A11 ; _BMRB_accession_number 18425 _BMRB_flat_file_name bmr18425.str _Entry_type original _Submission_date 2012-04-25 _Accession_date 2012-04-25 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hung Kuo-Wei . . 2 Chang Yuan-Ming . . 3 Yu Chin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 406 "13C chemical shifts" 353 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-24 update BMRB 'update entry citation' 2012-09-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Resonance assignments of Ca2+-bound human S100A11.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22825890 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hung Kuo-Wei . . 2 Chang Yuan-Ming . . 3 Yu Chin . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 211 _Page_last 214 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'S100A11 dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'S100A11, chain 1' $S100A11 'S100A11, chain 2' $S100A11 'Ca2+, 1' $entity_CA 'Ca2+, 2' $entity_CA 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_S100A11 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100A11 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; MAKISSPTETERCIESLIAV FQKYAGKDGYNYTLSKTEFL SFMNTELAAFTKNQKDPGVL DRMMKKLDTNSDGQLDFSEF LNLIGGLAMACHDSFLKAVP SQKRT ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 LYS 4 ILE 5 SER 6 SER 7 PRO 8 THR 9 GLU 10 THR 11 GLU 12 ARG 13 CYS 14 ILE 15 GLU 16 SER 17 LEU 18 ILE 19 ALA 20 VAL 21 PHE 22 GLN 23 LYS 24 TYR 25 ALA 26 GLY 27 LYS 28 ASP 29 GLY 30 TYR 31 ASN 32 TYR 33 THR 34 LEU 35 SER 36 LYS 37 THR 38 GLU 39 PHE 40 LEU 41 SER 42 PHE 43 MET 44 ASN 45 THR 46 GLU 47 LEU 48 ALA 49 ALA 50 PHE 51 THR 52 LYS 53 ASN 54 GLN 55 LYS 56 ASP 57 PRO 58 GLY 59 VAL 60 LEU 61 ASP 62 ARG 63 MET 64 MET 65 LYS 66 LYS 67 LEU 68 ASP 69 THR 70 ASN 71 SER 72 ASP 73 GLY 74 GLN 75 LEU 76 ASP 77 PHE 78 SER 79 GLU 80 PHE 81 LEU 82 ASN 83 LEU 84 ILE 85 GLY 86 GLY 87 LEU 88 ALA 89 MET 90 ALA 91 CYS 92 HIS 93 ASP 94 SER 95 PHE 96 LEU 97 LYS 98 ALA 99 VAL 100 PRO 101 SER 102 GLN 103 LYS 104 ARG 105 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 2LUC "Solution Structure Of Human S100 Calcium-binding Protein A11" 100.00 105 100.00 100.00 8.43e-71 DBJ BAA07597 "calgizzarin [Homo sapiens]" 100.00 105 100.00 100.00 8.43e-71 DBJ BAA08354 "human S100C protein [Homo sapiens]" 100.00 105 100.00 100.00 8.43e-71 DBJ BAA23325 "calcium binding protein [Homo sapiens]" 100.00 105 100.00 100.00 8.43e-71 DBJ BAG35117 "unnamed protein product [Homo sapiens]" 100.00 105 99.05 99.05 1.10e-69 DBJ BAG73698 "S100 calcium binding protein A11 [synthetic construct]" 100.00 105 100.00 100.00 8.43e-71 EMBL CAA56492 "MLN 70, S100 C [Homo sapiens]" 100.00 105 100.00 100.00 8.43e-71 GB AAH01410 "S100 calcium binding protein A11 [Homo sapiens]" 100.00 105 100.00 100.00 8.43e-71 GB AAH14354 "S100 calcium binding protein A11 [Homo sapiens]" 100.00 105 100.00 100.00 8.43e-71 GB AAP36737 "Homo sapiens S100 calcium binding protein A11 (calgizzarin) [synthetic construct]" 100.00 106 100.00 100.00 6.92e-71 GB AAP88914 "S100 calcium binding protein A11 (calgizzarin) [Homo sapiens]" 100.00 105 100.00 100.00 8.43e-71 GB AAX32121 "S100 calcium binding protein A11 [synthetic construct]" 100.00 105 100.00 100.00 8.43e-71 REF NP_001244459 "protein S100-A11-like [Macaca mulatta]" 99.05 105 98.08 100.00 1.20e-69 REF NP_005611 "protein S100-A11 [Homo sapiens]" 100.00 105 100.00 100.00 8.43e-71 REF XP_002810252 "PREDICTED: protein S100-A11 [Pongo abelii]" 100.00 105 100.00 100.00 8.43e-71 REF XP_003259306 "PREDICTED: protein S100-A11 [Nomascus leucogenys]" 100.00 105 100.00 100.00 8.43e-71 REF XP_003339045 "PREDICTED: protein S100-A11 [Pan troglodytes]" 100.00 105 100.00 100.00 8.43e-71 SP P31949 "RecName: Full=Protein S100-A11; AltName: Full=Calgizzarin; AltName: Full=Metastatic lymph node gene 70 protein; Short=MLN 70; A" 100.00 105 100.00 100.00 8.43e-71 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S100A11 Human 9606 Eukaryota Metazoa Homo sapiens 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 $S100A11 'recombinant technology' . Escherichia coli . pET20b 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 $S100A11 1 mM '[U-100% 13C; U-100% 15N]' TRIS 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 700 _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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' 0.0725 . M pH 7.5 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HN(CA)CO' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' '2D 1H-13C HSQC' '3D H(CCO)NH' '3D C(CO)NH' 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 'S100A11, chain 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 7 7 PRO HA H 4.634 0.02 1 2 7 7 PRO HB2 H 2.155 0.02 2 3 7 7 PRO HB3 H 1.845 0.02 2 4 7 7 PRO HG2 H 1.854 0.02 2 5 7 7 PRO HD2 H 3.569 0.02 2 6 7 7 PRO C C 177.908 0.02 1 7 7 7 PRO CA C 62.697 0.015 1 8 7 7 PRO CB C 32.255 0.02 1 9 7 7 PRO CG C 27.117 0.02 1 10 8 8 THR H H 9.022 0.005 1 11 8 8 THR HA H 4.314 0.02 1 12 8 8 THR HB H 4.819 0.01 1 13 8 8 THR HG2 H 1.358 0.02 1 14 8 8 THR C C 174.692 0.02 1 15 8 8 THR CA C 60.971 0.009 1 16 8 8 THR CB C 70.818 0.027 1 17 8 8 THR CG2 C 21.93 0.02 1 18 8 8 THR N N 115.239 0.045 1 19 9 9 GLU H H 9.452 0.006 1 20 9 9 GLU HA H 3.935 0.01 1 21 9 9 GLU HB2 H 2.087 0.02 2 22 9 9 GLU HG2 H 2.241 0.02 2 23 9 9 GLU C C 179.73 0.02 1 24 9 9 GLU CA C 60.238 0.006 1 25 9 9 GLU CB C 29.449 0.016 1 26 9 9 GLU CG C 36.64 0.02 1 27 9 9 GLU N N 122.031 0.044 1 28 10 10 THR H H 8.588 0.002 1 29 10 10 THR HA H 3.715 0.004 1 30 10 10 THR HB H 3.795 0.02 1 31 10 10 THR HG2 H 1.023 0.02 1 32 10 10 THR C C 176.618 0.02 1 33 10 10 THR CA C 68.81 0.058 1 34 10 10 THR CB C 67.931 0.02 1 35 10 10 THR CG2 C 21.718 0.02 1 36 10 10 THR N N 116.618 0.037 1 37 11 11 GLU H H 7.642 0.006 1 38 11 11 GLU HA H 3.673 0.02 1 39 11 11 GLU HB2 H 1.864 0.02 2 40 11 11 GLU HG2 H 2.416 0.02 2 41 11 11 GLU HG3 H 2.073 0.02 2 42 11 11 GLU C C 179.749 0.02 1 43 11 11 GLU CA C 60.19 0.01 1 44 11 11 GLU CB C 29.928 0.043 1 45 11 11 GLU CG C 37.859 0.001 1 46 11 11 GLU N N 121.747 0.038 1 47 12 12 ARG H H 8.724 0.003 1 48 12 12 ARG HA H 3.961 0.02 1 49 12 12 ARG HB2 H 1.867 0.02 2 50 12 12 ARG HG2 H 1.673 0.02 2 51 12 12 ARG HG3 H 1.523 0.02 2 52 12 12 ARG HD2 H 3.108 0.02 2 53 12 12 ARG C C 178.945 0.02 1 54 12 12 ARG CA C 59.33 0.008 1 55 12 12 ARG CB C 29.979 0.027 1 56 12 12 ARG CG C 27.833 0.02 1 57 12 12 ARG CD C 43.5 0.02 1 58 12 12 ARG N N 119.087 0.045 1 59 13 13 CYS H H 8.103 0.002 1 60 13 13 CYS HA H 4.157 0.02 1 61 13 13 CYS HB2 H 3.256 0.02 2 62 13 13 CYS HB3 H 2.832 0.02 2 63 13 13 CYS C C 176.311 0.02 1 64 13 13 CYS CA C 63.617 0.015 1 65 13 13 CYS CB C 26.506 0.095 1 66 13 13 CYS N N 120.007 0.061 1 67 14 14 ILE H H 7.807 0.006 1 68 14 14 ILE HA H 3.388 0.02 1 69 14 14 ILE HB H 1.871 0.02 1 70 14 14 ILE HG12 H 1.716 0.02 2 71 14 14 ILE HG2 H 0.741 0.02 1 72 14 14 ILE HD1 H 0.666 0.008 1 73 14 14 ILE C C 176.801 0.02 1 74 14 14 ILE CA C 66.492 0.048 1 75 14 14 ILE CB C 37.865 0.035 1 76 14 14 ILE CG1 C 29.767 0.02 1 77 14 14 ILE CG2 C 16.994 0.02 1 78 14 14 ILE CD1 C 13.937 0.02 1 79 14 14 ILE N N 118.833 0.057 1 80 15 15 GLU H H 7.917 0.006 1 81 15 15 GLU HA H 3.81 0.02 1 82 15 15 GLU HB2 H 2.021 0.007 2 83 15 15 GLU HG2 H 2.341 0.02 2 84 15 15 GLU HG3 H 2.108 0.02 2 85 15 15 GLU C C 179.64 0.02 1 86 15 15 GLU CA C 59.839 0.006 1 87 15 15 GLU CB C 29.563 0.018 1 88 15 15 GLU CG C 36.54 0.02 1 89 15 15 GLU N N 117.006 0.037 1 90 16 16 SER H H 8.465 0.037 1 91 16 16 SER HA H 4.21 0.02 1 92 16 16 SER HB2 H 4.096 0.02 2 93 16 16 SER HB3 H 3.854 0.02 2 94 16 16 SER C C 175.773 0.02 1 95 16 16 SER CA C 62.298 0.03 1 96 16 16 SER CB C 63.537 0.028 1 97 16 16 SER N N 116.363 0.053 1 98 17 17 LEU H H 8.191 0.002 1 99 17 17 LEU HA H 4.179 0.001 1 100 17 17 LEU HB2 H 2.217 0.002 2 101 17 17 LEU HB3 H 1.386 0.019 2 102 17 17 LEU HG H 2.077 0.001 1 103 17 17 LEU HD1 H 0.617 0.005 2 104 17 17 LEU HD2 H 0.814 0.014 2 105 17 17 LEU C C 178.486 0.02 1 106 17 17 LEU CA C 58.5 0.007 1 107 17 17 LEU CB C 42.631 0.018 1 108 17 17 LEU CG C 26.41 0.02 1 109 17 17 LEU CD1 C 24.73 0.02 2 110 17 17 LEU CD2 C 23.43 0.02 2 111 17 17 LEU N N 122.217 0.04 1 112 18 18 ILE H H 7.49 0.008 1 113 18 18 ILE HA H 3.376 0.02 1 114 18 18 ILE HB H 1.656 0.02 1 115 18 18 ILE HG2 H 0.391 0.012 1 116 18 18 ILE C C 177.052 0.02 1 117 18 18 ILE CA C 65.435 0.01 1 118 18 18 ILE CB C 38.409 0.013 1 119 18 18 ILE CG2 C 17.12 0.02 1 120 18 18 ILE N N 117.179 0.047 1 121 19 19 ALA H H 8.118 0.004 1 122 19 19 ALA HA H 3.861 0.02 1 123 19 19 ALA HB H 1.44 0.02 1 124 19 19 ALA C C 181.572 0.02 1 125 19 19 ALA CA C 55.297 0.032 1 126 19 19 ALA CB C 18.522 0.007 1 127 19 19 ALA N N 121.168 0.058 1 128 20 20 VAL H H 8.818 0.007 1 129 20 20 VAL HA H 3.827 0.02 1 130 20 20 VAL HB H 2.282 0.004 1 131 20 20 VAL HG1 H 1.239 0.02 2 132 20 20 VAL HG2 H 1.327 0.02 2 133 20 20 VAL C C 176.906 0.02 1 134 20 20 VAL CA C 66.516 0.048 1 135 20 20 VAL CB C 31.909 0.038 1 136 20 20 VAL CG1 C 22.862 0.02 2 137 20 20 VAL CG2 C 21.573 0.02 2 138 20 20 VAL N N 119.334 0.046 1 139 21 21 PHE H H 7.618 0.003 1 140 21 21 PHE HA H 3.274 0.02 1 141 21 21 PHE HB2 H 2.753 0.02 2 142 21 21 PHE HB3 H 2.355 0.02 2 143 21 21 PHE C C 176.907 0.02 1 144 21 21 PHE CA C 62.473 0.013 1 145 21 21 PHE CB C 39.292 0.043 1 146 21 21 PHE N N 120.184 0.045 1 147 22 22 GLN H H 8.505 0.005 1 148 22 22 GLN HA H 3.548 0.02 1 149 22 22 GLN HB2 H 1.911 0.02 2 150 22 22 GLN HG2 H 2.261 0.02 2 151 22 22 GLN C C 178.58 0.02 1 152 22 22 GLN CA C 58.737 0.015 1 153 22 22 GLN CB C 28.314 0.017 1 154 22 22 GLN CG C 34.589 0.02 1 155 22 22 GLN N N 115.3 0.054 1 156 23 23 LYS H H 7.943 0.002 1 157 23 23 LYS HA H 3.691 0.02 1 158 23 23 LYS HB2 H 1.832 0.02 2 159 23 23 LYS HB3 H 1.782 0.02 2 160 23 23 LYS HG2 H 1.045 0.003 2 161 23 23 LYS HG3 H 0.512 0.02 2 162 23 23 LYS HD2 H 1.481 0.001 2 163 23 23 LYS HE2 H 2.679 0.001 2 164 23 23 LYS C C 177.914 0.02 1 165 23 23 LYS CA C 59.15 0.005 1 166 23 23 LYS CB C 32.075 0.053 1 167 23 23 LYS CG C 24.17 0.001 1 168 23 23 LYS CD C 29.72 0.02 1 169 23 23 LYS CE C 41.91 0.02 1 170 23 23 LYS N N 120.331 0.055 1 171 24 24 TYR H H 7.149 0.005 1 172 24 24 TYR HA H 3.933 0.02 1 173 24 24 TYR HB2 H 2.714 0.02 2 174 24 24 TYR HB3 H 2.389 0.02 2 175 24 24 TYR C C 176.326 0.02 1 176 24 24 TYR CA C 61.417 0.026 1 177 24 24 TYR CB C 39.34 0.08 1 178 24 24 TYR N N 114.923 0.053 1 179 25 25 ALA H H 8.771 0.008 1 180 25 25 ALA HA H 3.847 0.02 1 181 25 25 ALA HB H 0.195 0.02 1 182 25 25 ALA C C 180.066 0.02 1 183 25 25 ALA CA C 53.655 0.045 1 184 25 25 ALA CB C 18.185 0.053 1 185 25 25 ALA N N 119.12 0.067 1 186 26 26 GLY H H 7.619 0.008 1 187 26 26 GLY HA2 H 3.888 0.02 2 188 26 26 GLY HA3 H 3.651 0.02 2 189 26 26 GLY C C 175.402 0.02 1 190 26 26 GLY CA C 45.198 0.059 1 191 26 26 GLY N N 102.492 0.024 1 192 27 27 LYS H H 6.987 0.002 1 193 27 27 LYS HA H 3.874 0.02 1 194 27 27 LYS HB2 H 2.017 0.02 2 195 27 27 LYS HB3 H 1.849 0.02 2 196 27 27 LYS HD2 H 1.601 0.02 2 197 27 27 LYS HE2 H 2.738 0.02 2 198 27 27 LYS C C 177.795 0.02 1 199 27 27 LYS CA C 59.373 0.013 1 200 27 27 LYS CB C 32.027 0.051 1 201 27 27 LYS CG C 25.012 0.02 1 202 27 27 LYS CD C 28.87 0.02 1 203 27 27 LYS N N 122.354 0.05 1 204 28 28 ASP H H 8.495 0.003 1 205 28 28 ASP HA H 4.504 0.02 1 206 28 28 ASP HB2 H 3.053 0.02 2 207 28 28 ASP HB3 H 2.525 0.02 2 208 28 28 ASP C C 177.091 0.02 1 209 28 28 ASP CA C 52.543 0.044 1 210 28 28 ASP CB C 40.26 0.018 1 211 28 28 ASP N N 116.336 0.039 1 212 29 29 GLY H H 7.721 0.003 1 213 29 29 GLY HA2 H 4.003 0.02 2 214 29 29 GLY HA3 H 3.656 0.02 2 215 29 29 GLY CA C 45.794 0.064 1 216 29 29 GLY N N 107.385 0.039 1 217 33 33 THR HA H 5.204 0.02 1 218 33 33 THR HB H 3.867 0.02 1 219 33 33 THR HG2 H 1.054 0.02 1 220 33 33 THR C C 174.013 0.02 1 221 33 33 THR CA C 58.304 0.009 1 222 33 33 THR CB C 74.031 0.008 1 223 33 33 THR CG2 C 22.273 0.02 1 224 34 34 LEU H H 9.584 0.005 1 225 34 34 LEU HA H 5.158 0.009 1 226 34 34 LEU HB2 H 1.888 0.002 2 227 34 34 LEU HB3 H 1.445 0.012 2 228 34 34 LEU HG H 1.322 0.001 1 229 34 34 LEU HD1 H 0.442 0.02 2 230 34 34 LEU HD2 H 0.359 0.02 2 231 34 34 LEU C C 176.439 0.02 1 232 34 34 LEU CA C 53.138 0.006 1 233 34 34 LEU CB C 43.389 0.05 1 234 34 34 LEU CD1 C 26.9 0.02 2 235 34 34 LEU CD2 C 25.06 0.02 2 236 34 34 LEU N N 124.457 0.04 1 237 35 35 SER H H 9.782 0.006 1 238 35 35 SER HA H 4.464 0.02 1 239 35 35 SER HB2 H 4.325 0.02 2 240 35 35 SER HB3 H 3.985 0.02 2 241 35 35 SER C C 174.384 0.02 1 242 35 35 SER CA C 56.622 0.012 1 243 35 35 SER CB C 64.998 0.042 1 244 35 35 SER N N 121.752 0.042 1 245 36 36 LYS H H 9.08 0.004 1 246 36 36 LYS HA H 4.162 0.004 1 247 36 36 LYS HB2 H 1.891 0.004 2 248 36 36 LYS HG2 H 1.438 0.004 2 249 36 36 LYS HD2 H 1.539 0.005 2 250 36 36 LYS HE2 H 2.843 0.002 2 251 36 36 LYS C C 178.324 0.02 1 252 36 36 LYS CA C 60.961 0.011 1 253 36 36 LYS CB C 31.838 0.034 1 254 36 36 LYS CG C 25.22 0.001 1 255 36 36 LYS CD C 29.309 0.002 1 256 36 36 LYS CE C 42.173 0.149 1 257 36 36 LYS N N 120.965 0.058 1 258 37 37 THR H H 8.072 0.002 1 259 37 37 THR HA H 3.884 0.02 1 260 37 37 THR HB H 4.056 0.02 1 261 37 37 THR HG2 H 1.188 0.02 1 262 37 37 THR C C 177.652 0.02 1 263 37 37 THR CA C 66.243 0.037 1 264 37 37 THR CB C 68.484 0.032 1 265 37 37 THR CG2 C 22.182 0.02 1 266 37 37 THR N N 111.183 0.038 1 267 38 38 GLU H H 7.629 0.002 1 268 38 38 GLU HA H 4.067 0.02 1 269 38 38 GLU HB2 H 2.202 0.02 2 270 38 38 GLU HB3 H 1.879 0.02 2 271 38 38 GLU C C 178.801 0.02 1 272 38 38 GLU CA C 59.283 0.005 1 273 38 38 GLU CB C 30.176 0.034 1 274 38 38 GLU CG C 37.453 0.02 1 275 38 38 GLU N N 124.33 0.055 1 276 39 39 PHE H H 9.094 0.005 1 277 39 39 PHE HA H 4.181 0.02 1 278 39 39 PHE HB2 H 3.353 0.02 2 279 39 39 PHE HB3 H 2.967 0.02 2 280 39 39 PHE C C 176.578 0.02 1 281 39 39 PHE CA C 61.079 0.014 1 282 39 39 PHE CB C 38.93 0.023 1 283 39 39 PHE N N 120.709 0.045 1 284 40 40 LEU H H 8.441 0.003 1 285 40 40 LEU HA H 3.5 0.02 1 286 40 40 LEU HB2 H 1.832 0.02 2 287 40 40 LEU HB3 H 1.365 0.02 2 288 40 40 LEU HG H 1.946 0.001 1 289 40 40 LEU HD1 H 0.848 0.02 2 290 40 40 LEU HD2 H 0.786 0.02 2 291 40 40 LEU C C 179.004 0.02 1 292 40 40 LEU CA C 58.474 0.006 1 293 40 40 LEU CB C 40.99 0.031 1 294 40 40 LEU CG C 26.882 0.02 1 295 40 40 LEU CD1 C 25.32 0.02 2 296 40 40 LEU CD2 C 23.729 0.001 2 297 40 40 LEU N N 120.026 0.051 1 298 41 41 SER H H 7.742 0.002 1 299 41 41 SER C C 176.733 0.02 1 300 41 41 SER CA C 61.882 0.025 1 301 41 41 SER CB C 62.96 0.016 1 302 41 41 SER N N 114.488 0.048 1 303 42 42 PHE H H 8.288 0.002 1 304 42 42 PHE HA H 2.784 0.02 1 305 42 42 PHE HB2 H 2.967 0.02 2 306 42 42 PHE HB3 H 2.437 0.02 2 307 42 42 PHE C C 176.798 0.02 1 308 42 42 PHE CA C 61.259 0.008 1 309 42 42 PHE CB C 38.025 0.015 1 310 42 42 PHE N N 123.446 0.036 1 311 43 43 MET H H 8.391 0.003 1 312 43 43 MET HA H 3.593 0.02 1 313 43 43 MET HB2 H 1.557 0.02 2 314 43 43 MET C C 178.184 0.02 1 315 43 43 MET CA C 56.305 0.006 1 316 43 43 MET CB C 29.493 0.021 1 317 43 43 MET N N 119.13 0.049 1 318 44 44 ASN H H 7.833 0.003 1 319 44 44 ASN HA H 4.195 0.001 1 320 44 44 ASN HB2 H 2.639 0.02 2 321 44 44 ASN HB3 H 2.539 0.02 2 322 44 44 ASN C C 175.647 0.02 1 323 44 44 ASN CA C 55.227 0.008 1 324 44 44 ASN CB C 39.385 0.013 1 325 44 44 ASN N N 112.719 0.049 1 326 45 45 THR H H 7.444 0.002 1 327 45 45 THR HA H 4.141 0.02 1 328 45 45 THR HB H 4.125 0.02 1 329 45 45 THR HG2 H 1.2 0.02 1 330 45 45 THR C C 175.54 0.02 1 331 45 45 THR CA C 64.594 0.02 1 332 45 45 THR CB C 69.728 0.034 1 333 45 45 THR CG2 C 22.335 0.02 1 334 45 45 THR N N 112.284 0.047 1 335 46 46 GLU H H 8.268 0.004 1 336 46 46 GLU HA H 3.886 0.02 1 337 46 46 GLU HB2 H 1.655 0.02 2 338 46 46 GLU HB3 H 0.801 0.02 2 339 46 46 GLU HG2 H 2.004 0.02 2 340 46 46 GLU C C 177.412 0.02 1 341 46 46 GLU CA C 57.831 0.016 1 342 46 46 GLU CB C 30.391 0.054 1 343 46 46 GLU CG C 36.664 0.02 1 344 46 46 GLU N N 119.477 0.054 1 345 47 47 LEU H H 6.533 0.004 1 346 47 47 LEU HA H 4.885 0.02 1 347 47 47 LEU HB2 H 1.652 0.02 2 348 47 47 LEU HB3 H 1.446 0.02 2 349 47 47 LEU HG H 0.963 0.02 1 350 47 47 LEU HD1 H 0.626 0.02 2 351 47 47 LEU HD2 H 0.587 0.02 2 352 47 47 LEU C C 176.676 0.02 1 353 47 47 LEU CA C 52.415 0.022 1 354 47 47 LEU CB C 41.299 0.032 1 355 47 47 LEU CD1 C 26.67 0.02 2 356 47 47 LEU CD2 C 23.13 0.02 2 357 47 47 LEU N N 118.99 0.033 1 358 48 48 ALA H H 6.775 0.002 1 359 48 48 ALA HA H 3.8 0.02 1 360 48 48 ALA HB H 1.251 0.02 1 361 48 48 ALA C C 179.558 0.02 1 362 48 48 ALA CA C 55.487 0.044 1 363 48 48 ALA CB C 18.736 0.025 1 364 48 48 ALA N N 123.043 0.047 1 365 49 49 ALA H H 8.834 0.003 1 366 49 49 ALA HA H 3.847 0.02 1 367 49 49 ALA HB H 1.204 0.02 1 368 49 49 ALA C C 179.711 0.02 1 369 49 49 ALA CA C 54.996 0.008 1 370 49 49 ALA CB C 17.878 0.033 1 371 49 49 ALA N N 119.473 0.069 1 372 50 50 PHE H H 8.02 0.003 1 373 50 50 PHE HA H 4.141 0.02 1 374 50 50 PHE HB2 H 3.003 0.02 2 375 50 50 PHE C C 177.842 0.02 1 376 50 50 PHE CA C 60.206 0.007 1 377 50 50 PHE CB C 39.28 0.04 1 378 50 50 PHE N N 118.016 0.052 1 379 51 51 THR H H 8.298 0.002 1 380 51 51 THR HA H 3.584 0.02 1 381 51 51 THR HB H 4.029 0.02 1 382 51 51 THR HG2 H 0.932 0.02 1 383 51 51 THR C C 176.707 0.02 1 384 51 51 THR CA C 65.408 0.088 1 385 51 51 THR CB C 68.603 0.078 1 386 51 51 THR CG2 C 22.631 0.02 1 387 51 51 THR N N 114.611 0.053 1 388 52 52 LYS H H 8.131 0.004 1 389 52 52 LYS HA H 3.94 0.02 1 390 52 52 LYS HB2 H 1.706 0.02 2 391 52 52 LYS HG2 H 1.353 0.02 2 392 52 52 LYS HD2 H 1.656 0.02 2 393 52 52 LYS HE2 H 2.789 0.02 2 394 52 52 LYS C C 176.934 0.02 1 395 52 52 LYS CA C 58.216 0.006 1 396 52 52 LYS CB C 31.966 0.042 1 397 52 52 LYS CG C 24.759 0.02 1 398 52 52 LYS CD C 29.14 0.02 1 399 52 52 LYS CE C 42.104 0.02 1 400 52 52 LYS N N 121.093 0.05 1 401 53 53 ASN H H 7.517 0.004 1 402 53 53 ASN HA H 4.521 0.02 1 403 53 53 ASN HB2 H 2.683 0.02 2 404 53 53 ASN HB3 H 2.54 0.02 2 405 53 53 ASN C C 175.042 0.02 1 406 53 53 ASN CA C 53.27 0.016 1 407 53 53 ASN CB C 38.774 0.055 1 408 53 53 ASN N N 115.328 0.043 1 409 54 54 GLN H H 7.349 0.003 1 410 54 54 GLN C C 175.874 0.02 1 411 54 54 GLN CA C 55.017 0.02 1 412 54 54 GLN CB C 28.17 0.02 1 413 54 54 GLN N N 118.16 0.059 1 414 57 57 PRO HA H 4.302 0.02 1 415 57 57 PRO HB2 H 2.248 0.02 2 416 57 57 PRO HB3 H 1.882 0.02 2 417 57 57 PRO HG2 H 1.931 0.02 2 418 57 57 PRO HD2 H 3.79 0.02 2 419 57 57 PRO C C 178.216 0.02 1 420 57 57 PRO CA C 64.137 0.031 1 421 57 57 PRO CB C 31.83 0.02 1 422 57 57 PRO CG C 27.124 0.02 1 423 57 57 PRO CD C 50.937 0.02 1 424 58 58 GLY H H 8.619 0.004 1 425 58 58 GLY HA2 H 4.137 0.02 2 426 58 58 GLY HA3 H 3.729 0.02 2 427 58 58 GLY C C 175.715 0.02 1 428 58 58 GLY CA C 46.123 0.078 1 429 58 58 GLY N N 108.234 0.048 1 430 59 59 VAL H H 7.457 0.001 1 431 59 59 VAL HA H 3.576 0.02 1 432 59 59 VAL HB H 2.064 0.02 1 433 59 59 VAL HG1 H 0.994 0.008 2 434 59 59 VAL HG2 H 0.887 0.006 2 435 59 59 VAL C C 177.564 0.02 1 436 59 59 VAL CA C 66.029 0.029 1 437 59 59 VAL CB C 31.688 0.059 1 438 59 59 VAL CG1 C 22.7 0.02 2 439 59 59 VAL CG2 C 20.2 0.02 2 440 59 59 VAL N N 120.935 0.035 1 441 60 60 LEU H H 8.014 0.003 1 442 60 60 LEU HA H 4.145 0.02 1 443 60 60 LEU HB2 H 1.901 0.001 2 444 60 60 LEU HB3 H 1.349 0.02 2 445 60 60 LEU HG H 1.708 0.001 1 446 60 60 LEU HD1 H 0.799 0.02 2 447 60 60 LEU HD2 H 0.777 0.02 2 448 60 60 LEU C C 178.919 0.02 1 449 60 60 LEU CA C 58.117 0.023 1 450 60 60 LEU CB C 40.672 0.034 1 451 60 60 LEU CD1 C 25.701 0.001 2 452 60 60 LEU CD2 C 23.61 0.02 2 453 60 60 LEU N N 119.704 0.046 1 454 61 61 ASP H H 7.617 0.002 1 455 61 61 ASP HA H 4.217 0.02 1 456 61 61 ASP HB2 H 2.652 0.02 2 457 61 61 ASP HB3 H 2.552 0.02 2 458 61 61 ASP C C 179.009 0.02 1 459 61 61 ASP CA C 57.66 0.011 1 460 61 61 ASP CB C 41.005 0.004 1 461 61 61 ASP N N 119.324 0.049 1 462 62 62 ARG H H 7.785 0.003 1 463 62 62 ARG HA H 3.874 0.001 1 464 62 62 ARG HB2 H 1.85 0.02 2 465 62 62 ARG HB3 H 1.705 0.02 2 466 62 62 ARG HG2 H 1.757 0.02 2 467 62 62 ARG HG3 H 1.415 0.02 2 468 62 62 ARG HD2 H 3.183 0.02 2 469 62 62 ARG HD3 H 3.026 0.02 2 470 62 62 ARG C C 179.211 0.02 1 471 62 62 ARG CA C 59.62 0.02 1 472 62 62 ARG CB C 30.18 0.018 1 473 62 62 ARG CG C 28.19 0.02 1 474 62 62 ARG CD C 43.576 0.02 1 475 62 62 ARG N N 118.534 0.066 1 476 63 63 MET H H 8.331 0.003 1 477 63 63 MET HA H 3.931 0.02 1 478 63 63 MET HB2 H 2.324 0.02 2 479 63 63 MET HB3 H 2.105 0.02 2 480 63 63 MET HG2 H 2.718 0.02 2 481 63 63 MET HG3 H 2.431 0.02 2 482 63 63 MET C C 177.39 0.02 1 483 63 63 MET CA C 59.358 0.033 1 484 63 63 MET CB C 33.635 0.106 1 485 63 63 MET CG C 32.33 0.02 1 486 63 63 MET N N 120.273 0.05 1 487 64 64 MET H H 7.931 0.003 1 488 64 64 MET HA H 3.305 0.02 1 489 64 64 MET HB2 H 1.971 0.02 2 490 64 64 MET HB3 H 1.597 0.02 2 491 64 64 MET HG2 H 2.286 0.002 2 492 64 64 MET C C 176.674 0.02 1 493 64 64 MET CA C 59.156 0.03 1 494 64 64 MET CB C 30.867 0.058 1 495 64 64 MET CG C 33.16 0.02 1 496 64 64 MET N N 117.725 0.046 1 497 65 65 LYS H H 7.177 0.004 1 498 65 65 LYS HA H 3.893 0.02 1 499 65 65 LYS HB2 H 1.725 0.02 2 500 65 65 LYS HG2 H 1.419 0.02 2 501 65 65 LYS HD2 H 1.671 0.02 2 502 65 65 LYS HE2 H 2.812 0.02 2 503 65 65 LYS C C 178.708 0.02 1 504 65 65 LYS CA C 59.136 0.003 1 505 65 65 LYS CB C 32.464 0.063 1 506 65 65 LYS CG C 25.379 0.02 1 507 65 65 LYS CD C 29.062 0.02 1 508 65 65 LYS CE C 42.246 0.02 1 509 65 65 LYS N N 114.685 0.048 1 510 66 66 LYS H H 7.578 0.001 1 511 66 66 LYS HA H 3.836 0.02 1 512 66 66 LYS HB2 H 1.762 0.02 2 513 66 66 LYS HG2 H 1.299 0.02 2 514 66 66 LYS HD2 H 1.523 0.02 2 515 66 66 LYS HE2 H 2.815 0.02 2 516 66 66 LYS C C 178.403 0.02 1 517 66 66 LYS CA C 58.254 0.004 1 518 66 66 LYS CB C 32.511 0.06 1 519 66 66 LYS CG C 24.712 0.02 1 520 66 66 LYS CD C 29.037 0.02 1 521 66 66 LYS CE C 42.241 0.02 1 522 66 66 LYS N N 117.84 0.039 1 523 67 67 LEU H H 7.711 0.004 1 524 67 67 LEU HA H 4.016 0.02 1 525 67 67 LEU HB2 H 1.53 0.03 2 526 67 67 LEU HB3 H 1.192 0.019 2 527 67 67 LEU HG H 1.662 0.004 1 528 67 67 LEU HD1 H 0.692 0.02 2 529 67 67 LEU HD2 H 0.718 0.02 2 530 67 67 LEU C C 176.918 0.02 1 531 67 67 LEU CA C 55.148 0.022 1 532 67 67 LEU CB C 43.43 0.019 1 533 67 67 LEU CG C 27.19 0.02 1 534 67 67 LEU CD1 C 27.63 0.02 2 535 67 67 LEU CD2 C 22.29 0.02 2 536 67 67 LEU N N 117.339 0.036 1 537 68 68 ASP H H 7.369 0.003 1 538 68 68 ASP HA H 4.575 0.02 1 539 68 68 ASP HB2 H 2.815 0.02 2 540 68 68 ASP HB3 H 2.228 0.02 2 541 68 68 ASP C C 177.585 0.02 1 542 68 68 ASP CA C 52.345 0.023 1 543 68 68 ASP CB C 38.98 0.041 1 544 68 68 ASP N N 118.443 0.042 1 545 69 69 THR H H 8.198 0.003 1 546 69 69 THR HA H 3.913 0.02 1 547 69 69 THR HB H 4.196 0.001 1 548 69 69 THR HG2 H 1.183 0.02 1 549 69 69 THR C C 175.985 0.02 1 550 69 69 THR CA C 64.616 0.025 1 551 69 69 THR CB C 68.594 0.046 1 552 69 69 THR CG2 C 22.788 0.002 1 553 69 69 THR N N 118.61 0.048 1 554 70 70 ASN H H 7.81 0.002 1 555 70 70 ASN HA H 4.771 0.02 1 556 70 70 ASN HB2 H 3.133 0.02 2 557 70 70 ASN HB3 H 2.666 0.02 2 558 70 70 ASN C C 174.505 0.02 1 559 70 70 ASN CA C 51.64 0.025 1 560 70 70 ASN CB C 36.904 0.02 1 561 70 70 ASN N N 116.625 0.046 1 562 71 71 SER H H 7.702 0.002 1 563 71 71 SER HA H 3.883 0.02 1 564 71 71 SER HB2 H 3.733 0.02 2 565 71 71 SER C C 173.871 0.02 1 566 71 71 SER CA C 58.926 0.013 1 567 71 71 SER CB C 61.534 0.041 1 568 71 71 SER N N 112.173 0.043 1 569 72 72 ASP H H 8.302 0.004 1 570 72 72 ASP HA H 4.644 0.02 1 571 72 72 ASP HB2 H 2.941 0.02 2 572 72 72 ASP HB3 H 2.268 0.02 2 573 72 72 ASP C C 178.182 0.02 1 574 72 72 ASP CA C 52.428 0.019 1 575 72 72 ASP CB C 40.645 0.031 1 576 72 72 ASP N N 118.278 0.048 1 577 73 73 GLY H H 10.502 0.005 1 578 73 73 GLY HA2 H 3.937 0.02 2 579 73 73 GLY HA3 H 3.365 0.02 2 580 73 73 GLY C C 172.594 0.02 1 581 73 73 GLY CA C 45.994 0.072 1 582 73 73 GLY N N 113.608 0.036 1 583 74 74 GLN H H 7.639 0.002 1 584 74 74 GLN HA H 4.769 0.011 1 585 74 74 GLN HB2 H 1.779 0.02 2 586 74 74 GLN HB3 H 1.563 0.02 2 587 74 74 GLN HG2 H 1.972 0.02 2 588 74 74 GLN C C 174.694 0.02 1 589 74 74 GLN CA C 52.943 0.043 1 590 74 74 GLN CB C 32.359 0.023 1 591 74 74 GLN CG C 32.61 0.02 1 592 74 74 GLN N N 115.552 0.043 1 593 75 75 LEU H H 9.624 0.006 1 594 75 75 LEU HA H 5.86 0.02 1 595 75 75 LEU HB2 H 1.932 0.02 2 596 75 75 LEU HB3 H 1.337 0.02 2 597 75 75 LEU HD1 H 0.476 0.02 2 598 75 75 LEU HD2 H 0.481 0.02 2 599 75 75 LEU C C 176.576 0.02 1 600 75 75 LEU CA C 52.659 0.012 1 601 75 75 LEU CB C 43.281 0.038 1 602 75 75 LEU CD1 C 26.769 0.02 2 603 75 75 LEU CD2 C 23.103 0.02 2 604 75 75 LEU N N 123.359 0.043 1 605 76 76 ASP H H 8.983 0.003 1 606 76 76 ASP HA H 5.04 0.02 1 607 76 76 ASP HB2 H 3.28 0.02 2 608 76 76 ASP HB3 H 2.51 0.02 2 609 76 76 ASP C C 175.101 0.02 1 610 76 76 ASP CA C 52.203 0.018 1 611 76 76 ASP CB C 41.406 0.005 1 612 76 76 ASP N N 124.617 0.038 1 613 77 77 PHE H H 8.996 0.003 1 614 77 77 PHE HA H 3.188 0.02 1 615 77 77 PHE HB2 H 2.22 0.02 2 616 77 77 PHE HB3 H 1.944 0.02 2 617 77 77 PHE C C 176.715 0.02 1 618 77 77 PHE CA C 61.364 0.008 1 619 77 77 PHE CB C 38.841 0.012 1 620 77 77 PHE N N 119.095 0.056 1 621 78 78 SER H H 8.017 0.003 1 622 78 78 SER HA H 3.77 0.02 1 623 78 78 SER HB2 H 3.892 0.02 2 624 78 78 SER C C 176.954 0.02 1 625 78 78 SER CA C 61.603 0.009 1 626 78 78 SER CB C 62.511 0.02 1 627 78 78 SER N N 113.971 0.037 1 628 79 79 GLU H H 7.968 0.003 1 629 79 79 GLU HA H 4.096 0.02 1 630 79 79 GLU C C 179.733 0.02 1 631 79 79 GLU CA C 58.658 0.006 1 632 79 79 GLU CB C 30.063 0.02 1 633 79 79 GLU CG C 36.629 0.02 1 634 79 79 GLU N N 124.375 0.036 1 635 80 80 PHE H H 8.663 0.004 1 636 80 80 PHE HA H 3.91 0.02 1 637 80 80 PHE HB2 H 3.046 0.02 2 638 80 80 PHE HB3 H 2.798 0.02 2 639 80 80 PHE C C 176.84 0.02 1 640 80 80 PHE CA C 60.852 0.015 1 641 80 80 PHE CB C 39.767 0.001 1 642 80 80 PHE N N 121.14 0.033 1 643 81 81 LEU H H 8.24 0.003 1 644 81 81 LEU HA H 3.298 0.02 1 645 81 81 LEU HB2 H 1.539 0.02 2 646 81 81 LEU HB3 H 0.893 0.02 2 647 81 81 LEU HG H 0.814 0.02 1 648 81 81 LEU HD1 H 0.396 0.02 2 649 81 81 LEU HD2 H 0.286 0.02 2 650 81 81 LEU C C 179.765 0.02 1 651 81 81 LEU CA C 57.418 0.004 1 652 81 81 LEU CB C 40.869 0.008 1 653 81 81 LEU CD1 C 26.77 0.02 2 654 81 81 LEU CD2 C 22 0.02 2 655 81 81 LEU N N 119.579 0.026 1 656 82 82 ASN H H 7.252 0.003 1 657 82 82 ASN HA H 4.314 0.02 1 658 82 82 ASN HB2 H 2.86 0.02 2 659 82 82 ASN HB3 H 2.636 0.02 2 660 82 82 ASN C C 178.13 0.02 1 661 82 82 ASN CA C 55.779 0.014 1 662 82 82 ASN CB C 37.647 0.015 1 663 82 82 ASN N N 118.333 0.043 1 664 83 83 LEU H H 7.297 0.005 1 665 83 83 LEU HA H 3.885 0.004 1 666 83 83 LEU HB2 H 2.172 0.006 2 667 83 83 LEU HB3 H 1.459 0.003 2 668 83 83 LEU HG H 1.231 0.001 1 669 83 83 LEU HD1 H 0.861 0.02 2 670 83 83 LEU HD2 H 0.808 0.02 2 671 83 83 LEU C C 177.891 0.02 1 672 83 83 LEU CA C 58.001 0.002 1 673 83 83 LEU CB C 40.33 0.006 1 674 83 83 LEU CG C 27.76 0.02 1 675 83 83 LEU CD1 C 25.94 0.02 2 676 83 83 LEU CD2 C 23.78 0.02 2 677 83 83 LEU N N 124.042 0.045 1 678 84 84 ILE H H 7.462 0.001 1 679 84 84 ILE HA H 3.238 0.02 1 680 84 84 ILE HB H 1.593 0.02 1 681 84 84 ILE HG2 H 0.485 0.001 1 682 84 84 ILE C C 177.807 0.02 1 683 84 84 ILE CA C 61.691 0.018 1 684 84 84 ILE CB C 35.218 0.004 1 685 84 84 ILE CG1 C 25.982 0.02 1 686 84 84 ILE CG2 C 15.818 0.002 1 687 84 84 ILE N N 117.614 0.035 1 688 85 85 GLY H H 8.55 0.004 1 689 85 85 GLY HA2 H 3.83 0.02 2 690 85 85 GLY HA3 H 3.436 0.02 2 691 85 85 GLY C C 175.52 0.02 1 692 85 85 GLY CA C 47.279 0.01 1 693 85 85 GLY N N 106.556 0.025 1 694 86 86 GLY H H 7.686 0.001 1 695 86 86 GLY HA2 H 3.846 0.02 2 696 86 86 GLY HA3 H 3.684 0.02 2 697 86 86 GLY C C 177.441 0.02 1 698 86 86 GLY CA C 47.268 0.045 1 699 86 86 GLY N N 107.996 0.026 1 700 87 87 LEU H H 7.587 0.004 1 701 87 87 LEU HA H 3.997 0.02 1 702 87 87 LEU HB2 H 1.618 0.02 2 703 87 87 LEU HB3 H 1.196 0.02 2 704 87 87 LEU HG H 1.463 0.02 1 705 87 87 LEU HD1 H 0.369 0.003 2 706 87 87 LEU HD2 H 0.297 0.02 2 707 87 87 LEU C C 179.559 0.02 1 708 87 87 LEU CA C 57.469 0.002 1 709 87 87 LEU CB C 41.517 0.006 1 710 87 87 LEU CG C 26.68 0.02 1 711 87 87 LEU CD1 C 26.101 0.001 2 712 87 87 LEU CD2 C 22.931 0.001 2 713 87 87 LEU N N 123.018 0.029 1 714 88 88 ALA H H 8.812 0.007 1 715 88 88 ALA HA H 3.931 0.02 1 716 88 88 ALA HB H 1.476 0.02 1 717 88 88 ALA C C 179.334 0.02 1 718 88 88 ALA CA C 55.351 0.004 1 719 88 88 ALA CB C 17.699 0.011 1 720 88 88 ALA N N 122.247 0.041 1 721 89 89 MET H H 8.68 0.004 1 722 89 89 MET HA H 4.054 0.02 1 723 89 89 MET HB2 H 2.078 0.02 2 724 89 89 MET HG2 H 2.548 0.001 2 725 89 89 MET HG3 H 2.42 0.02 2 726 89 89 MET C C 177.803 0.02 1 727 89 89 MET CA C 59.068 0.003 1 728 89 89 MET CB C 32.487 0.08 1 729 89 89 MET CG C 32.38 0.02 1 730 89 89 MET N N 117.598 0.021 1 731 90 90 ALA H H 7.406 0.003 1 732 90 90 ALA HA H 4.143 0.02 1 733 90 90 ALA HB H 1.454 0.02 1 734 90 90 ALA C C 180.592 0.02 1 735 90 90 ALA CA C 54.974 0.013 1 736 90 90 ALA CB C 18.058 0.002 1 737 90 90 ALA N N 120.873 0.024 1 738 91 91 CYS H H 7.947 0.004 1 739 91 91 CYS HA H 4.068 0.02 1 740 91 91 CYS HB2 H 2.791 0.02 2 741 91 91 CYS C C 176.814 0.02 1 742 91 91 CYS CA C 62.509 0.027 1 743 91 91 CYS CB C 26.967 0.023 1 744 91 91 CYS N N 117.494 0.062 1 745 92 92 HIS H H 8.681 0.008 1 746 92 92 HIS HA H 4.355 0.02 1 747 92 92 HIS HB2 H 3.694 0.02 2 748 92 92 HIS C C 176.312 0.02 1 749 92 92 HIS CA C 60.499 0.024 1 750 92 92 HIS N N 123.201 0.047 1 751 93 93 ASP H H 8.289 0.003 1 752 93 93 ASP HA H 4.158 0.02 1 753 93 93 ASP HB2 H 2.659 0.02 2 754 93 93 ASP HB3 H 2.501 0.02 2 755 93 93 ASP C C 178.419 0.02 1 756 93 93 ASP CA C 57.303 0.01 1 757 93 93 ASP CB C 40.758 0.003 1 758 93 93 ASP N N 118.648 0.071 1 759 94 94 SER H H 7.645 0.005 1 760 94 94 SER HA H 4.005 0.02 1 761 94 94 SER HB2 H 3.786 0.02 2 762 94 94 SER C C 176.095 0.02 1 763 94 94 SER CA C 61.252 0.023 1 764 94 94 SER CB C 62.737 0.001 1 765 94 94 SER N N 113.355 0.034 1 766 95 95 PHE H H 7.778 0.003 1 767 95 95 PHE HA H 4.142 0.02 1 768 95 95 PHE HB2 H 3.026 0.02 2 769 95 95 PHE C C 177.138 0.02 1 770 95 95 PHE CA C 60.046 0.01 1 771 95 95 PHE CB C 38.719 0.04 1 772 95 95 PHE N N 122.617 0.039 1 773 96 96 LEU H H 7.758 0.003 1 774 96 96 LEU HA H 3.721 0.02 1 775 96 96 LEU HB2 H 1.517 0.002 2 776 96 96 LEU HB3 H 1.171 0.001 2 777 96 96 LEU HG H 1.166 0.002 1 778 96 96 LEU HD1 H 0.479 0.02 2 779 96 96 LEU HD2 H 0.457 0.02 2 780 96 96 LEU C C 178.297 0.02 1 781 96 96 LEU CA C 56.272 0.019 1 782 96 96 LEU CB C 41.879 0.024 1 783 96 96 LEU CG C 26.35 0.02 1 784 96 96 LEU CD1 C 25.35 0.02 2 785 96 96 LEU CD2 C 22.75 0.02 2 786 96 96 LEU N N 119.042 0.041 1 787 97 97 LYS H H 7.426 0.007 1 788 97 97 LYS HA H 4.014 0.02 1 789 97 97 LYS HB2 H 1.66 0.02 2 790 97 97 LYS HG2 H 1.337 0.02 2 791 97 97 LYS HD2 H 1.616 0.02 2 792 97 97 LYS HE2 H 2.788 0.02 2 793 97 97 LYS C C 176.177 0.02 1 794 97 97 LYS CA C 56.67 0.038 1 795 97 97 LYS CB C 32.778 0.019 1 796 97 97 LYS CG C 25.12 0.02 1 797 97 97 LYS CD C 28.96 0.02 1 798 97 97 LYS CE C 42.303 0.02 1 799 97 97 LYS N N 117.835 0.07 1 800 98 98 ALA H H 7.48 0.002 1 801 98 98 ALA HA H 4.107 0.02 1 802 98 98 ALA HB H 1.18 0.02 1 803 98 98 ALA C C 177.238 0.02 1 804 98 98 ALA CA C 52.338 0.025 1 805 98 98 ALA CB C 18.97 0.033 1 806 98 98 ALA N N 122.991 0.039 1 807 99 99 VAL H H 7.628 0.004 1 808 99 99 VAL HA H 4.156 0.02 1 809 99 99 VAL HB H 1.866 0.02 1 810 99 99 VAL HG1 H 0.773 0.02 2 811 99 99 VAL HG2 H 0.727 0.02 2 812 99 99 VAL C C 174.433 0.02 1 813 99 99 VAL CA C 60.234 0.02 1 814 99 99 VAL CB C 32.179 0.002 1 815 99 99 VAL CG1 C 20.64 0.02 2 816 99 99 VAL CG2 C 20.328 0.02 2 817 99 99 VAL N N 120.604 0.02 1 818 100 100 PRO HA H 4.284 0.012 1 819 100 100 PRO HB2 H 2.144 0.013 2 820 100 100 PRO HB3 H 1.797 0.011 2 821 100 100 PRO HG2 H 1.889 0.02 2 822 100 100 PRO HG3 H 1.81 0.02 2 823 100 100 PRO HD2 H 3.687 0.02 2 824 100 100 PRO HD3 H 3.499 0.02 2 825 100 100 PRO C C 176.839 0.037 1 826 100 100 PRO CA C 63.163 0.054 1 827 100 100 PRO CB C 32.164 0.035 1 828 100 100 PRO CG C 27.338 0.02 1 829 100 100 PRO CD C 51.03 0.02 1 830 101 101 SER H H 8.261 0.002 1 831 101 101 SER HA H 4.261 0.013 1 832 101 101 SER HB2 H 3.729 0.012 2 833 101 101 SER C C 173.652 0.035 1 834 101 101 SER CA C 58.371 0.022 1 835 101 101 SER CB C 63.881 0.061 1 836 101 101 SER N N 116.495 0.047 1 837 102 102 GLN H H 7.844 0.002 1 838 102 102 GLN HA H 4.044 0.002 1 839 102 102 GLN HB2 H 1.978 0.004 2 840 102 102 GLN HB3 H 1.783 0.002 2 841 102 102 GLN HG2 H 2.145 0.008 2 842 102 102 GLN C C 180.357 0.02 1 843 102 102 GLN CA C 57.341 0.014 1 844 102 102 GLN CB C 30.44 0.02 1 845 102 102 GLN CG C 34.1 0.02 1 846 102 102 GLN N N 126.511 0.047 1 stop_ save_