data_6158 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of human Saposin C in the presence of detergent micelles ; _BMRB_accession_number 6158 _BMRB_flat_file_name bmr6158.str _Entry_type original _Submission_date 2004-03-22 _Accession_date 2004-03-22 _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 Hawkins Cheryl A. . 2 'de Alba' Eva . . 3 Tjandra Nico . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 435 "13C chemical shifts" 377 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-02-21 original BMRB . stop_ _Original_release_date 2004-03-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of human saposin C in a detergent environment ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15713488 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hawkins Cheryl A. . 2 'de Alba' Eva . . 3 Tjandra Nico . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 346 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1381 _Page_last 1392 _Year 2005 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_reference_1 _Saveframe_category citation _Citation_full ; de Alba E, Weiler S, Tjandra N. Solution structure of human saposin C: pH-dependent interaction with phospholipid vesicles. Biochemistry. 2003 Dec 23;42(50):14729-40. ; _Citation_title ; Solution structure of human saposin C: pH-dependent interaction with phospholipid vesicles. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14674747 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'de Alba' Eva . . 2 Weiler Solly . . 3 Tjandra Nico . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 42 _Journal_issue 50 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 14729 _Page_last 14740 _Year 2003 _Details ; Saposin C binds to membranes to activate lipid degradation in lysosomes. To get insights into saposin C's function, we have determined its three-dimensional structure by NMR and investigated its interaction with phospholipid vesicles. Saposin C adopts the saposin-fold common to other members of the family. In contrast, the electrostatic surface revealed by the NMR structure is remarkably different. We suggest that charge distribution in the protein surface can modulate membrane interaction leading to the functional diversity of this family. We find that the binding of saposin C to phospholipid vesicles is a pH-controlled reversible process. The pH dependence of this interaction is sigmoidal, with an apparent pK(a) for binding close to 5.3. The pK(a) values of many solvent-exposed Glu residues are anomalously high and close to the binding pK(a). Our NMR data are consistent with the absence of a conformational change prior to membrane binding. All this information suggests that the negatively charged electrostatic surface of saposin C needs to be partially neutralized to trigger membrane binding. We have studied the membrane-binding behavior of a mutant of saposin C designed to decrease the negative charge of the electrostatic surface. The results support our conclusion on the importance of protein surface neutralization in binding. Since saposin C is a lysosomal protein and pH gradients occur in lysosomes, we propose that lipid degradation in the lysosome could be switched on and off by saposin C's reversible binding to membranes. ; save_ ################################## # Molecular system description # ################################## save_system_saposin_C _Saveframe_category molecular_system _Mol_system_name 'saposin C' _Abbreviation_common 'saposin C' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'saposin C' $saposin_C stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_saposin_C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'saposin C' _Abbreviation_common 'saposin C' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 84 _Mol_residue_sequence ; SDVYCEVCEFLVKEVTKLID NNKTEKEILDAFDKMCSKLP KSLSEECQEVVDTYGSSILS ILLEEVSPELVCSMLHLCSG LVPR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 ASP 3 3 VAL 4 4 TYR 5 5 CYS 6 6 GLU 7 7 VAL 8 8 CYS 9 9 GLU 10 10 PHE 11 11 LEU 12 12 VAL 13 13 LYS 14 14 GLU 15 15 VAL 16 16 THR 17 17 LYS 18 18 LEU 19 19 ILE 20 20 ASP 21 21 ASN 22 22 ASN 23 23 LYS 24 24 THR 25 25 GLU 26 26 LYS 27 27 GLU 28 28 ILE 29 29 LEU 30 30 ASP 31 31 ALA 32 32 PHE 33 33 ASP 34 34 LYS 35 35 MET 36 36 CYS 37 37 SER 38 38 LYS 39 39 LEU 40 40 PRO 41 41 LYS 42 42 SER 43 43 LEU 44 44 SER 45 45 GLU 46 46 GLU 47 47 CYS 48 48 GLN 49 49 GLU 50 50 VAL 51 51 VAL 52 52 ASP 53 53 THR 54 54 TYR 55 55 GLY 56 56 SER 57 57 SER 58 58 ILE 59 59 LEU 60 60 SER 61 61 ILE 62 62 LEU 63 63 LEU 64 64 GLU 65 65 GLU 66 66 VAL 67 67 SER 68 68 PRO 69 69 GLU 70 70 LEU 71 71 VAL 72 72 CYS 73 73 SER 74 74 MET 75 75 LEU 76 76 HIS 77 77 LEU 78 78 CYS 79 79 SER 80 80 GLY 81 81 LEU 82 82 VAL 83 83 PRO 84 84 ARG stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 BMRB 5465 'SAPOSIN C' 100.00 84 100.00 100.00 1.81e-39 BMRB 5951 'saposin C' 95.24 87 100.00 100.00 3.23e-37 PDB 1M12 'Nmr Solution Structure Of Human Saposin C' 98.81 84 100.00 100.00 1.18e-38 PDB 1SN6 'Nmr Solution Structure Of Human Saposin C In Sds Micelles' 98.81 84 100.00 100.00 1.18e-38 PDB 2GTG 'Crystal Structure Of Human Saposin C' 95.24 83 100.00 100.00 5.46e-37 PDB 2QYP 'Orthorhombic Crystal Structure Of Human Saposin C Dimer In Open Conformation' 95.24 91 100.00 100.00 2.47e-37 PDB 2Z9A 'Crystal Structure Of Human Saposin C Dimer In Open Conformation' 94.05 88 100.00 100.00 2.07e-36 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organelle _Plasmid _Gene_mnemonic $saposin_C Human 9606 Eukaryota Metazoa Homo sapien lysosome pET-30b PSAP 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 _Details $saposin_C 'recombinant technology' . . . . . 'Expressed from pET-30b in E. coli strain BL21(DE3).' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelles _Details '25 mM sodium dodecyl sulfate was the micelle material' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $saposin_C 1.0 mM '[U-100% 13C; U-100% 15N]' 'sodium dodecyl sulfate' 25 mM . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.5 loop_ _Task 'data acquisition' stop_ _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version 4.2.8 loop_ _Task 'data assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.1 loop_ _Task 'data processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_CBCACONH_1 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_CBCANH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label $sample_1 save_ save_HNCO-ge_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO-ge _Sample_label $sample_1 save_ save_dipsi-(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name dipsi-(CO)NH _Sample_label $sample_1 save_ save_HBHACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name HBHACONH _Sample_label $sample_1 save_ save_H-dipsi-(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name H-dipsi-(CO)NH _Sample_label $sample_1 save_ save_15N-edited_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY' _Sample_label $sample_1 save_ save_15N-13C-edited_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-13C-edited NOESY' _Sample_label $sample_1 save_ save_13C-13C-edited_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-13C-edited NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.1 pH temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label CBCACONH stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'saposin C' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 SER CA C 56.793 0.27 1 2 1 1 SER HA H 4.200 0.10 1 3 1 1 SER CB C 62.892 0.27 1 4 1 1 SER HB3 H 3.938 0.10 2 5 1 1 SER HB2 H 4.033 0.10 2 6 2 2 ASP CA C 54.865 0.27 1 7 2 2 ASP HA H 4.812 0.10 1 8 2 2 ASP C C 176.862 0.05 1 9 2 2 ASP CB C 40.861 0.27 1 10 2 2 ASP HB3 H 2.654 0.10 2 11 2 2 ASP HB2 H 2.849 0.10 2 12 3 3 VAL H H 7.973 0.01 1 13 3 3 VAL N N 120.282 0.05 1 14 3 3 VAL CA C 65.724 0.27 1 15 3 3 VAL HA H 3.742 0.10 1 16 3 3 VAL C C 176.772 0.05 1 17 3 3 VAL CB C 31.454 0.27 1 18 3 3 VAL HB H 1.861 0.10 1 19 3 3 VAL CG1 C 21.927 0.27 2 20 3 3 VAL HG1 H 0.880 0.10 2 21 3 3 VAL CG2 C 20.703 0.27 2 22 3 3 VAL HG2 H 0.663 0.10 2 23 4 4 TYR H H 8.067 0.01 1 24 4 4 TYR N N 117.833 0.05 1 25 4 4 TYR CA C 59.491 0.27 1 26 4 4 TYR HA H 4.380 0.10 1 27 4 4 TYR C C 177.169 0.05 1 28 4 4 TYR CB C 37.135 0.27 1 29 4 4 TYR CD1 C 131.755 0.27 1 30 4 4 TYR HD1 H 7.053 0.10 1 31 4 4 TYR CD2 C 131.755 0.27 1 32 4 4 TYR HD2 H 7.053 0.10 1 33 4 4 TYR CE1 C 118.241 0.27 1 34 4 4 TYR HE1 H 6.824 0.10 1 35 4 4 TYR CE2 C 118.241 0.27 1 36 4 4 TYR HE2 H 6.824 0.10 1 37 4 4 TYR HB2 H 3.174 0.10 1 38 5 5 CYS H H 7.759 0.01 1 39 5 5 CYS N N 117.889 0.05 1 40 5 5 CYS CA C 58.507 0.27 1 41 5 5 CYS HA H 4.277 0.10 1 42 5 5 CYS C C 175.952 0.05 1 43 5 5 CYS CB C 38.613 0.27 1 44 5 5 CYS HB3 H 3.031 0.10 2 45 5 5 CYS HB2 H 3.777 0.10 2 46 6 6 GLU H H 8.283 0.01 1 47 6 6 GLU N N 118.358 0.05 1 48 6 6 GLU CA C 59.368 0.27 1 49 6 6 GLU HA H 4.129 0.10 1 50 6 6 GLU C C 180.117 0.05 1 51 6 6 GLU CB C 28.432 0.27 1 52 6 6 GLU CG C 34.913 0.27 1 53 6 6 GLU HB2 H 2.150 0.10 1 54 6 6 GLU HG2 H 2.447 0.10 1 55 7 7 VAL H H 8.423 0.01 1 56 7 7 VAL N N 119.498 0.05 1 57 7 7 VAL CA C 66.720 0.27 1 58 7 7 VAL HA H 3.779 0.10 1 59 7 7 VAL C C 176.713 0.05 1 60 7 7 VAL CB C 31.406 0.27 1 61 7 7 VAL HB H 2.226 0.10 1 62 7 7 VAL CG1 C 23.348 0.27 2 63 7 7 VAL HG1 H 1.104 0.10 2 64 7 7 VAL CG2 C 21.728 0.27 2 65 7 7 VAL HG2 H 0.999 0.10 2 66 8 8 CYS H H 8.269 0.01 1 67 8 8 CYS N N 119.244 0.05 1 68 8 8 CYS CA C 61.675 0.27 1 69 8 8 CYS HA H 4.005 0.10 1 70 8 8 CYS C C 175.253 0.05 1 71 8 8 CYS CB C 41.186 0.27 1 72 8 8 CYS HB3 H 3.174 0.10 2 73 8 8 CYS HB2 H 3.613 0.10 2 74 9 9 GLU H H 8.797 0.01 1 75 9 9 GLU N N 119.089 0.05 1 76 9 9 GLU CA C 60.080 0.27 1 77 9 9 GLU HA H 3.770 0.10 1 78 9 9 GLU C C 178.607 0.05 1 79 9 9 GLU CB C 29.061 0.27 1 80 9 9 GLU HB3 H 2.047 0.10 2 81 9 9 GLU CG C 35.459 0.27 1 82 9 9 GLU HB2 H 2.296 0.10 2 83 9 9 GLU HG2 H 2.814 0.10 1 84 10 10 PHE H H 8.074 0.01 1 85 10 10 PHE N N 119.588 0.05 1 86 10 10 PHE CA C 61.317 0.27 1 87 10 10 PHE HA H 4.275 0.10 1 88 10 10 PHE C C 176.935 0.05 1 89 10 10 PHE CB C 39.415 0.27 1 90 10 10 PHE HB3 H 3.279 0.10 2 91 10 10 PHE CD1 C 131.947 0.27 1 92 10 10 PHE HD1 H 7.227 0.10 1 93 10 10 PHE CD2 C 131.947 0.27 1 94 10 10 PHE HD2 H 7.227 0.10 1 95 10 10 PHE CE1 C 130.934 0.27 1 96 10 10 PHE HE1 H 7.237 0.10 1 97 10 10 PHE CE2 C 130.934 0.27 1 98 10 10 PHE HE2 H 7.237 0.10 1 99 10 10 PHE CZ C 129.637 0.27 1 100 10 10 PHE HZ H 7.199 0.10 1 101 10 10 PHE HB2 H 3.388 0.10 2 102 11 11 LEU H H 8.520 0.01 1 103 11 11 LEU N N 119.083 0.05 1 104 11 11 LEU CA C 58.249 0.27 1 105 11 11 LEU HA H 3.805 0.10 1 106 11 11 LEU C C 178.800 0.05 1 107 11 11 LEU CB C 41.829 0.27 1 108 11 11 LEU HB3 H 1.433 0.10 2 109 11 11 LEU CG C 26.827 0.27 1 110 11 11 LEU CD1 C 25.868 0.27 2 111 11 11 LEU HD1 H 0.868 0.10 2 112 11 11 LEU CD2 C 22.983 0.27 2 113 11 11 LEU HD2 H 0.902 0.10 2 114 11 11 LEU HG H 2.068 0.10 1 115 11 11 LEU HB2 H 2.047 0.10 2 116 12 12 VAL H H 8.711 0.01 1 117 12 12 VAL N N 117.571 0.05 1 118 12 12 VAL CA C 67.264 0.27 1 119 12 12 VAL HA H 3.416 0.10 1 120 12 12 VAL C C 178.536 0.05 1 121 12 12 VAL CB C 31.435 0.27 1 122 12 12 VAL HB H 2.154 0.10 1 123 12 12 VAL CG1 C 23.591 0.27 2 124 12 12 VAL HG1 H 1.087 0.10 2 125 12 12 VAL CG2 C 21.929 0.27 2 126 12 12 VAL HG2 H 0.872 0.10 2 127 13 13 LYS H H 7.973 0.01 1 128 13 13 LYS N N 120.283 0.05 1 129 13 13 LYS CA C 59.732 0.27 1 130 13 13 LYS HA H 3.945 0.10 1 131 13 13 LYS C C 179.165 0.05 1 132 13 13 LYS CB C 31.947 0.27 1 133 13 13 LYS CG C 25.104 0.27 1 134 13 13 LYS CD C 29.244 0.27 1 135 13 13 LYS CE C 41.757 0.27 1 136 13 13 LYS HB2 H 1.941 0.10 1 137 13 13 LYS HG2 H 1.396 0.10 1 138 13 13 LYS HD2 H 1.692 0.10 1 139 13 13 LYS HE2 H 2.932 0.10 1 140 14 14 GLU H H 8.067 0.01 1 141 14 14 GLU N N 117.833 0.05 1 142 14 14 GLU CA C 58.335 0.27 1 143 14 14 GLU HA H 3.963 0.10 1 144 14 14 GLU C C 178.506 0.05 1 145 14 14 GLU CB C 28.577 0.27 1 146 14 14 GLU HB3 H 1.789 0.10 2 147 14 14 GLU CG C 34.480 0.27 1 148 14 14 GLU HB2 H 1.927 0.10 2 149 15 15 VAL H H 8.496 0.01 1 150 15 15 VAL N N 118.372 0.05 1 151 15 15 VAL CA C 66.658 0.27 1 152 15 15 VAL HA H 3.612 0.10 1 153 15 15 VAL C C 177.576 0.05 1 154 15 15 VAL CB C 31.199 0.27 1 155 15 15 VAL HB H 2.164 0.10 1 156 15 15 VAL CG1 C 23.432 0.27 2 157 15 15 VAL HG1 H 1.035 0.10 2 158 15 15 VAL CG2 C 21.776 0.27 2 159 15 15 VAL HG2 H 0.941 0.10 2 160 16 16 THR H H 7.942 0.01 1 161 16 16 THR N N 111.951 0.05 1 162 16 16 THR CA C 66.667 0.27 1 163 16 16 THR HA H 3.799 0.10 1 164 16 16 THR C C 176.188 0.05 1 165 16 16 THR CB C 68.348 0.27 1 166 16 16 THR HB H 4.298 0.10 1 167 16 16 THR CG2 C 21.515 0.27 1 168 16 16 THR HG2 H 1.290 0.10 1 169 17 17 LYS H H 7.400 0.01 1 170 17 17 LYS N N 120.110 0.05 1 171 17 17 LYS CA C 59.019 0.27 1 172 17 17 LYS HA H 4.088 0.10 1 173 17 17 LYS C C 178.044 0.05 1 174 17 17 LYS CB C 32.447 0.27 1 175 17 17 LYS CG C 25.110 0.27 1 176 17 17 LYS HG3 H 1.417 0.10 2 177 17 17 LYS CD C 29.584 0.27 1 178 17 17 LYS HB2 H 1.915 0.10 1 179 17 17 LYS HG2 H 1.592 0.10 2 180 17 17 LYS HD2 H 1.655 0.10 1 181 17 17 LYS HE2 H 2.884 0.10 1 182 18 18 LEU H H 7.632 0.01 1 183 18 18 LEU N N 117.901 0.05 1 184 18 18 LEU CA C 56.633 0.27 1 185 18 18 LEU HA H 4.122 0.10 1 186 18 18 LEU C C 177.810 0.05 1 187 18 18 LEU CB C 42.564 0.27 1 188 18 18 LEU HB3 H 1.645 0.10 2 189 18 18 LEU CG C 26.619 0.27 1 190 18 18 LEU CD1 C 25.423 0.27 2 191 18 18 LEU HD1 H 0.915 0.10 2 192 18 18 LEU CD2 C 23.596 0.27 2 193 18 18 LEU HD2 H 0.876 0.10 2 194 18 18 LEU HG H 1.825 0.10 1 195 18 18 LEU HB2 H 1.949 0.10 2 196 19 19 ILE H H 7.459 0.01 1 197 19 19 ILE N N 116.846 0.05 1 198 19 19 ILE CA C 62.666 0.27 1 199 19 19 ILE HA H 3.896 0.10 1 200 19 19 ILE C C 176.022 0.05 1 201 19 19 ILE CB C 38.192 0.27 1 202 19 19 ILE HB H 1.957 0.10 1 203 19 19 ILE CG2 C 17.497 0.27 1 204 19 19 ILE HG2 H 0.878 0.10 1 205 19 19 ILE CG1 C 28.181 0.27 1 206 19 19 ILE HG12 H 1.689 0.10 2 207 19 19 ILE HG13 H 1.162 0.10 2 208 19 19 ILE CD1 C 13.521 0.27 1 209 19 19 ILE HD1 H 0.789 0.10 1 210 20 20 ASP CA C 54.021 0.27 1 211 20 20 ASP HA H 4.535 0.10 1 212 20 20 ASP C C 176.399 0.05 1 213 20 20 ASP CB C 41.154 0.27 1 214 20 20 ASP HB2 H 2.742 0.10 1 215 21 21 ASN H H 8.257 0.01 1 216 21 21 ASN N N 118.202 0.05 1 217 21 21 ASN CA C 53.939 0.27 1 218 21 21 ASN HA H 4.575 0.10 1 219 21 21 ASN C C 175.452 0.05 1 220 21 21 ASN CB C 38.418 0.27 1 221 21 21 ASN ND2 N 111.688 0.05 1 222 21 21 ASN HD21 H 6.789 0.10 2 223 21 21 ASN HD22 H 7.573 0.10 2 224 21 21 ASN HB2 H 2.852 0.10 1 225 22 22 ASN H H 8.337 0.01 1 226 22 22 ASN N N 116.406 0.05 1 227 22 22 ASN CA C 53.870 0.27 1 228 22 22 ASN HA H 4.754 0.10 1 229 22 22 ASN C C 175.318 0.05 1 230 22 22 ASN CB C 39.425 0.27 1 231 22 22 ASN ND2 N 113.793 0.05 1 232 22 22 ASN HD21 H 7.776 0.10 2 233 22 22 ASN HD22 H 6.939 0.10 2 234 22 22 ASN HB2 H 2.822 0.10 1 235 23 23 LYS H H 7.869 0.01 1 236 23 23 LYS N N 119.711 0.05 1 237 23 23 LYS CA C 55.400 0.27 1 238 23 23 LYS HA H 4.598 0.10 1 239 23 23 LYS C C 176.337 0.05 1 240 23 23 LYS CB C 33.886 0.27 1 241 23 23 LYS HB3 H 1.727 0.10 2 242 23 23 LYS CG C 25.050 0.27 1 243 23 23 LYS CD C 28.756 0.27 1 244 23 23 LYS CE C 42.330 0.27 1 245 23 23 LYS HB2 H 1.835 0.10 2 246 23 23 LYS HG2 H 1.418 0.10 1 247 23 23 LYS HD2 H 1.656 0.10 1 248 23 23 LYS HE2 H 2.940 0.10 1 249 24 24 THR H H 8.510 0.01 1 250 24 24 THR N N 111.533 0.05 1 251 24 24 THR CA C 60.377 0.27 1 252 24 24 THR HA H 4.480 0.10 1 253 24 24 THR C C 174.889 0.05 1 254 24 24 THR CB C 71.104 0.27 1 255 24 24 THR HB H 4.563 0.10 1 256 24 24 THR CG2 C 21.689 0.27 1 257 24 24 THR HG2 H 1.286 0.10 1 258 25 25 GLU H H 8.747 0.01 1 259 25 25 GLU N N 120.030 0.05 1 260 25 25 GLU CA C 59.977 0.27 1 261 25 25 GLU HA H 3.836 0.10 1 262 25 25 GLU C C 177.230 0.05 1 263 25 25 GLU CB C 29.504 0.27 1 264 25 25 GLU CG C 36.470 0.27 1 265 25 25 GLU HB2 H 2.038 0.10 1 266 25 25 GLU HG2 H 2.185 0.10 1 267 26 26 LYS H H 8.050 0.01 1 268 26 26 LYS N N 117.149 0.05 1 269 26 26 LYS CA C 58.612 0.27 1 270 26 26 LYS HA H 3.965 0.10 1 271 26 26 LYS C C 177.757 0.05 1 272 26 26 LYS CB C 32.240 0.27 1 273 26 26 LYS HB3 H 1.716 0.10 2 274 26 26 LYS CG C 24.458 0.27 1 275 26 26 LYS CD C 29.371 0.27 1 276 26 26 LYS CE C 41.729 0.27 1 277 26 26 LYS HB2 H 1.844 0.10 2 278 26 26 LYS HG2 H 1.416 0.10 1 279 26 26 LYS HE2 H 3.019 0.10 1 280 27 27 GLU H H 7.623 0.01 1 281 27 27 GLU N N 117.533 0.05 1 282 27 27 GLU CA C 58.891 0.27 1 283 27 27 GLU HA H 4.103 0.10 1 284 27 27 GLU C C 179.568 0.05 1 285 27 27 GLU CB C 29.826 0.27 1 286 27 27 GLU HB3 H 2.027 0.10 2 287 27 27 GLU CG C 37.447 0.27 1 288 27 27 GLU HB2 H 2.322 0.10 2 289 27 27 GLU HG2 H 2.283 0.10 1 290 28 28 ILE H H 8.039 0.01 1 291 28 28 ILE N N 121.273 0.05 1 292 28 28 ILE CA C 64.741 0.27 1 293 28 28 ILE HA H 3.638 0.10 1 294 28 28 ILE C C 177.125 0.05 1 295 28 28 ILE CB C 37.382 0.27 1 296 28 28 ILE HB H 1.845 0.10 1 297 28 28 ILE CG2 C 18.218 0.27 1 298 28 28 ILE HG2 H 0.756 0.10 1 299 28 28 ILE CG1 C 28.717 0.27 1 300 28 28 ILE HG12 H 1.663 0.10 2 301 28 28 ILE HG13 H 1.000 0.10 2 302 28 28 ILE CD1 C 13.218 0.27 1 303 28 28 ILE HD1 H 0.771 0.10 1 304 29 29 LEU H H 8.310 0.01 1 305 29 29 LEU N N 119.194 0.05 1 306 29 29 LEU CA C 58.188 0.27 1 307 29 29 LEU HA H 3.971 0.10 1 308 29 29 LEU C C 179.763 0.05 1 309 29 29 LEU CB C 40.433 0.27 1 310 29 29 LEU HB3 H 1.593 0.10 2 311 29 29 LEU CG C 26.814 0.27 1 312 29 29 LEU CD1 C 25.218 0.27 2 313 29 29 LEU HD1 H 0.880 0.10 2 314 29 29 LEU CD2 C 22.687 0.27 2 315 29 29 LEU HD2 H 0.792 0.10 2 316 29 29 LEU HG H 1.811 0.10 1 317 29 29 LEU HB2 H 1.843 0.10 2 318 30 30 ASP CA C 56.921 0.27 1 319 30 30 ASP HA H 4.418 0.10 1 320 30 30 ASP C C 178.761 0.05 1 321 30 30 ASP CB C 40.157 0.27 1 322 30 30 ASP HB3 H 2.603 0.10 2 323 30 30 ASP HB2 H 2.833 0.10 2 324 31 31 ALA H H 7.698 0.01 1 325 31 31 ALA N N 123.426 0.05 1 326 31 31 ALA CA C 55.144 0.27 1 327 31 31 ALA HA H 4.176 0.10 1 328 31 31 ALA C C 180.038 0.05 1 329 31 31 ALA CB C 17.759 0.27 1 330 31 31 ALA HB H 1.542 0.10 1 331 32 32 PHE H H 8.208 0.01 1 332 32 32 PHE N N 117.894 0.05 1 333 32 32 PHE CA C 60.590 0.27 1 334 32 32 PHE HA H 4.295 0.10 1 335 32 32 PHE C C 177.472 0.05 1 336 32 32 PHE CB C 38.559 0.27 1 337 32 32 PHE HB3 H 3.153 0.10 2 338 32 32 PHE CD1 C 130.767 0.27 1 339 32 32 PHE HD1 H 7.231 0.10 1 340 32 32 PHE CD2 C 130.767 0.27 1 341 32 32 PHE HD2 H 7.231 0.10 1 342 32 32 PHE CE1 C 130.354 0.27 1 343 32 32 PHE HE1 H 7.049 0.10 1 344 32 32 PHE CE2 C 130.354 0.27 1 345 32 32 PHE HE2 H 7.049 0.10 1 346 32 32 PHE CZ C 128.406 0.27 1 347 32 32 PHE HZ H 6.937 0.10 1 348 32 32 PHE HB2 H 3.369 0.10 2 349 33 33 ASP CA C 57.442 0.27 1 350 33 33 ASP HA H 4.406 0.10 1 351 33 33 ASP C C 179.095 0.05 1 352 33 33 ASP CB C 40.611 0.27 1 353 33 33 ASP HB3 H 2.782 0.10 2 354 33 33 ASP HB2 H 2.936 0.10 2 355 34 34 LYS H H 7.986 0.01 1 356 34 34 LYS N N 119.605 0.05 1 357 34 34 LYS CA C 58.983 0.27 1 358 34 34 LYS HA H 4.071 0.10 1 359 34 34 LYS C C 179.869 0.05 1 360 34 34 LYS CB C 32.052 0.27 1 361 34 34 LYS CG C 25.001 0.27 1 362 34 34 LYS HG3 H 1.419 0.10 2 363 34 34 LYS CD C 28.939 0.27 1 364 34 34 LYS CE C 41.851 0.27 1 365 34 34 LYS HB2 H 1.960 0.10 1 366 34 34 LYS HG2 H 1.588 0.10 2 367 34 34 LYS HD2 H 1.691 0.10 1 368 34 34 LYS HE2 H 2.959 0.10 1 369 35 35 MET H H 8.216 0.01 1 370 35 35 MET N N 120.542 0.05 1 371 35 35 MET CA C 59.298 0.27 1 372 35 35 MET HA H 4.040 0.10 1 373 35 35 MET C C 178.139 0.05 1 374 35 35 MET CB C 32.036 0.27 1 375 35 35 MET HB3 H 2.206 0.10 2 376 35 35 MET CG C 32.164 0.27 1 377 35 35 MET CE C 17.408 0.27 1 378 35 35 MET HE H 1.854 0.10 1 379 35 35 MET HB2 H 2.505 0.10 2 380 35 35 MET HG2 H 2.567 0.10 1 381 36 36 CYS H H 8.544 0.01 1 382 36 36 CYS N N 114.367 0.05 1 383 36 36 CYS CA C 55.519 0.27 1 384 36 36 CYS HA H 4.493 0.10 1 385 36 36 CYS C C 178.122 0.05 1 386 36 36 CYS CB C 34.834 0.27 1 387 36 36 CYS HB3 H 3.1610 0.10 2 388 36 36 CYS HB2 H 3.3170 0.10 2 389 37 37 SER H H 7.900 0.01 1 390 37 37 SER N N 113.776 0.05 1 391 37 37 SER CA C 60.765 0.27 1 392 37 37 SER HA H 4.320 0.10 1 393 37 37 SER C C 174.418 0.05 1 394 37 37 SER CB C 63.043 0.27 1 395 37 37 SER HB3 H 4.038 0.10 2 396 37 37 SER HB2 H 4.062 0.10 2 397 38 38 LYS H H 7.615 0.01 1 398 38 38 LYS N N 120.230 0.05 1 399 38 38 LYS CA C 55.719 0.27 1 400 38 38 LYS HA H 4.329 0.10 1 401 38 38 LYS C C 176.230 0.05 1 402 38 38 LYS CB C 32.656 0.27 1 403 38 38 LYS CG C 24.684 0.27 1 404 38 38 LYS CD C 28.228 0.27 1 405 38 38 LYS CE C 42.032 0.27 1 406 38 38 LYS HE3 H 2.8750 0.10 2 407 38 38 LYS HB2 H 2.004 0.10 1 408 38 38 LYS HG2 H 1.620 0.10 1 409 38 38 LYS HD2 H 1.696 0.10 1 410 38 38 LYS HE2 H 3.0070 0.10 2 411 39 39 LEU H H 7.092 0.01 1 412 39 39 LEU N N 116.704 0.05 1 413 39 39 LEU CA C 53.032 0.27 1 414 39 39 LEU HA H 4.403 0.10 1 415 39 39 LEU CB C 41.015 0.27 1 416 39 39 LEU HB3 H 1.378 0.10 2 417 39 39 LEU CG C 26.566 0.27 1 418 39 39 LEU CD1 C 26.843 0.27 2 419 39 39 LEU HD1 H 0.989 0.10 2 420 39 39 LEU CD2 C 22.867 0.27 2 421 39 39 LEU HD2 H 0.883 0.10 2 422 39 39 LEU HG H 2.035 0.10 1 423 39 39 LEU HB2 H 1.700 0.10 2 424 40 40 PRO CA C 62.765 0.27 1 425 40 40 PRO HA H 4.541 0.10 1 426 40 40 PRO C C 176.697 0.05 1 427 40 40 PRO CB C 32.138 0.27 1 428 40 40 PRO HB3 H 2.024 0.10 2 429 40 40 PRO CG C 27.949 0.27 1 430 40 40 PRO HG3 H 2.082 0.10 2 431 40 40 PRO CD C 49.835 0.27 1 432 40 40 PRO HD3 H 3.457 0.10 2 433 40 40 PRO HB2 H 2.518 0.10 2 434 40 40 PRO HG2 H 2.161 0.10 2 435 40 40 PRO HD2 H 3.798 0.10 2 436 41 41 LYS H H 8.482 0.01 1 437 41 41 LYS N N 120.614 0.05 1 438 41 41 LYS CA C 59.507 0.27 1 439 41 41 LYS HA H 4.071 0.10 1 440 41 41 LYS C C 177.838 0.05 1 441 41 41 LYS CB C 32.290 0.27 1 442 41 41 LYS CG C 24.397 0.27 1 443 41 41 LYS CD C 28.727 0.27 1 444 41 41 LYS CE C 41.920 0.27 1 445 41 41 LYS HB2 H 1.933 0.10 1 446 41 41 LYS HG2 H 1.498 0.10 1 447 41 41 LYS HD2 H 1.731 0.10 1 448 41 41 LYS HE2 H 2.996 0.10 1 449 42 42 SER H H 8.566 0.01 1 450 42 42 SER N N 113.927 0.05 1 451 42 42 SER CA C 61.182 0.27 1 452 42 42 SER HA H 4.290 0.10 1 453 42 42 SER C C 176.058 0.05 1 454 42 42 SER CB C 62.530 0.27 1 455 42 42 SER HB2 H 3.976 0.10 1 456 43 43 LEU H H 7.656 0.01 1 457 43 43 LEU N N 121.102 0.05 1 458 43 43 LEU CA C 56.438 0.27 1 459 43 43 LEU HA H 4.396 0.10 1 460 43 43 LEU C C 178.164 0.05 1 461 43 43 LEU CB C 43.703 0.27 1 462 43 43 LEU HB3 H 1.526 0.10 2 463 43 43 LEU CG C 27.202 0.27 1 464 43 43 LEU CD1 C 25.458 0.27 2 465 43 43 LEU HD1 H 0.969 0.10 2 466 43 43 LEU CD2 C 23.873 0.27 2 467 43 43 LEU HD2 H 0.940 0.10 2 468 43 43 LEU HG H 1.778 0.10 1 469 43 43 LEU HB2 H 1.747 0.10 2 470 44 44 SER H H 8.499 0.01 1 471 44 44 SER N N 115.195 0.05 1 472 44 44 SER CA C 61.552 0.27 1 473 44 44 SER HA H 4.099 0.10 1 474 44 44 SER C C 177.165 0.05 1 475 44 44 SER CB C 62.886 0.27 1 476 44 44 SER HB2 H 3.981 0.10 1 477 45 45 GLU H H 8.018 0.01 1 478 45 45 GLU N N 120.738 0.05 1 479 45 45 GLU CA C 59.509 0.27 1 480 45 45 GLU HA H 4.101 0.10 1 481 45 45 GLU C C 179.330 0.05 1 482 45 45 GLU CB C 29.337 0.27 1 483 45 45 GLU CG C 36.327 0.27 1 484 45 45 GLU HG3 H 2.2840 0.10 2 485 45 45 GLU HB2 H 2.118 0.10 1 486 45 45 GLU HG2 H 2.428 0.10 2 487 46 46 GLU H H 7.856 0.01 1 488 46 46 GLU N N 120.247 0.05 1 489 46 46 GLU CA C 59.006 0.27 1 490 46 46 GLU HA H 4.208 0.10 1 491 46 46 GLU C C 177.852 0.05 1 492 46 46 GLU CB C 28.347 0.27 1 493 46 46 GLU HB3 H 2.036 0.10 2 494 46 46 GLU CG C 34.203 0.27 1 495 46 46 GLU HB2 H 2.133 0.10 2 496 46 46 GLU HG2 H 2.507 0.10 1 497 47 47 CYS H H 8.531 0.01 1 498 47 47 CYS N N 118.468 0.05 1 499 47 47 CYS CA C 59.989 0.27 1 500 47 47 CYS HA H 4.006 0.10 1 501 47 47 CYS C C 175.033 0.05 1 502 47 47 CYS CB C 33.381 0.27 1 503 47 47 CYS HB3 H 2.623 0.10 2 504 47 47 CYS HB2 H 3.624 0.10 2 505 48 48 GLN H H 8.244 0.01 1 506 48 48 GLN N N 117.903 0.05 1 507 48 48 GLN CA C 58.655 0.27 1 508 48 48 GLN HA H 3.899 0.10 1 509 48 48 GLN C C 177.933 0.05 1 510 48 48 GLN CB C 28.634 0.27 1 511 48 48 GLN CG C 34.325 0.27 1 512 48 48 GLN HG3 H 2.311 0.10 2 513 48 48 GLN NE2 N 113.449 0.05 1 514 48 48 GLN HE21 H 7.502 0.10 2 515 48 48 GLN HE22 H 6.925 0.10 2 516 48 48 GLN HB2 H 2.071 0.10 1 517 48 48 GLN HG2 H 2.509 0.10 2 518 49 49 GLU H H 7.871 0.01 1 519 49 49 GLU N N 119.131 0.05 1 520 49 49 GLU CA C 59.565 0.27 1 521 49 49 GLU HA H 4.214 0.10 1 522 49 49 GLU C C 179.564 0.05 1 523 49 49 GLU CB C 29.197 0.27 1 524 49 49 GLU CG C 35.721 0.27 1 525 49 49 GLU HB2 H 2.207 0.10 1 526 49 49 GLU HG2 H 2.350 0.10 1 527 50 50 VAL H H 8.1341 0.01 1 528 50 50 VAL N N 121.0037 0.05 1 529 50 50 VAL CA C 66.951 0.27 1 530 50 50 VAL HA H 3.903 0.10 1 531 50 50 VAL C C 178.445 0.05 1 532 50 50 VAL CB C 31.592 0.27 1 533 50 50 VAL HB H 2.446 0.10 1 534 50 50 VAL CG1 C 23.139 0.27 2 535 50 50 VAL HG1 H 1.240 0.10 2 536 50 50 VAL CG2 C 22.163 0.27 2 537 50 50 VAL HG2 H 1.054 0.10 2 538 51 51 VAL H H 8.443 0.01 1 539 51 51 VAL N N 121.250 0.05 1 540 51 51 VAL CA C 67.527 0.27 1 541 51 51 VAL HA H 3.347 0.10 1 542 51 51 VAL C C 178.871 0.05 1 543 51 51 VAL CB C 31.628 0.27 1 544 51 51 VAL HB H 2.268 0.10 1 545 51 51 VAL CG1 C 23.736 0.27 2 546 51 51 VAL HG1 H 1.038 0.10 2 547 51 51 VAL CG2 C 22.148 0.27 2 548 51 51 VAL HG2 H 1.022 0.10 2 549 52 52 ASP CA C 57.191 0.27 1 550 52 52 ASP HA H 4.417 0.10 1 551 52 52 ASP C C 178.235 0.05 1 552 52 52 ASP CB C 40.750 0.27 1 553 52 52 ASP HB3 H 2.710 0.10 2 554 52 52 ASP HB2 H 2.826 0.10 2 555 53 53 THR H H 8.114 0.01 1 556 53 53 THR N N 114.577 0.05 1 557 53 53 THR CA C 69.188 0.27 1 558 53 53 THR HA H 3.812 0.10 1 559 53 53 THR C C 175.919 0.05 1 560 53 53 THR CB C 65.665 0.27 1 561 53 53 THR HB H 3.938 0.10 1 562 53 53 THR CG2 C 20.340 0.27 1 563 53 53 THR HG2 H 0.483 0.10 1 564 54 54 TYR H H 8.503 0.01 1 565 54 54 TYR N N 117.275 0.05 1 566 54 54 TYR CA C 59.169 0.27 1 567 54 54 TYR HA H 4.755 0.10 1 568 54 54 TYR C C 176.748 0.05 1 569 54 54 TYR CB C 40.071 0.27 1 570 54 54 TYR HB3 H 2.715 0.10 2 571 54 54 TYR CD1 C 132.990 0.27 1 572 54 54 TYR HD1 H 7.260 0.10 1 573 54 54 TYR CD2 C 132.990 0.27 1 574 54 54 TYR HD2 H 7.260 0.10 1 575 54 54 TYR CE1 C 118.092 0.27 1 576 54 54 TYR HE1 H 6.879 0.10 1 577 54 54 TYR CE2 C 118.092 0.27 1 578 54 54 TYR HE2 H 6.879 0.10 1 579 54 54 TYR HB2 H 3.221 0.10 2 580 55 55 GLY H H 8.481 0.01 1 581 55 55 GLY N N 109.637 0.05 1 582 55 55 GLY CA C 48.636 0.27 1 583 55 55 GLY HA3 H 3.601 0.10 2 584 55 55 GLY C C 174.579 0.05 1 585 55 55 GLY HA2 H 4.121 0.10 2 586 56 56 SER H H 8.817 0.01 1 587 56 56 SER N N 115.059 0.05 1 588 56 56 SER CA C 61.748 0.27 1 589 56 56 SER HA H 4.164 0.10 1 590 56 56 SER C C 177.133 0.05 1 591 56 56 SER CB C 62.269 0.27 1 592 56 56 SER HB2 H 3.906 0.10 1 593 57 57 SER H H 8.002 0.01 1 594 57 57 SER N N 118.318 0.05 1 595 57 57 SER CA C 61.452 0.27 1 596 57 57 SER HA H 4.361 0.10 1 597 57 57 SER C C 176.255 0.05 1 598 57 57 SER CB C 62.686 0.27 1 599 57 57 SER HB3 H 4.010 0.10 2 600 57 57 SER HB2 H 4.107 0.10 2 601 58 58 ILE H H 8.204 0.01 1 602 58 58 ILE N N 121.130 0.05 1 603 58 58 ILE CA C 64.046 0.27 1 604 58 58 ILE HA H 3.771 0.10 1 605 58 58 ILE C C 177.157 0.05 1 606 58 58 ILE CB C 37.856 0.27 1 607 58 58 ILE HB H 1.987 0.10 1 608 58 58 ILE CG2 C 17.489 0.27 1 609 58 58 ILE HG2 H 0.865 0.10 1 610 58 58 ILE CG1 C 28.962 0.27 1 611 58 58 ILE HG12 H 1.689 0.10 2 612 58 58 ILE HG13 H 1.177 0.10 2 613 58 58 ILE CD1 C 13.191 0.27 1 614 58 58 ILE HD1 H 0.797 0.10 1 615 59 59 LEU H H 8.235 0.01 1 616 59 59 LEU N N 118.725 0.05 1 617 59 59 LEU CA C 58.103 0.27 1 618 59 59 LEU HA H 3.990 0.10 1 619 59 59 LEU C C 178.124 0.05 1 620 59 59 LEU CB C 41.115 0.27 1 621 59 59 LEU HB3 H 1.658 0.10 2 622 59 59 LEU CG C 26.847 0.27 1 623 59 59 LEU CD1 C 25.234 0.27 2 624 59 59 LEU HD1 H 0.883 0.10 2 625 59 59 LEU CD2 C 23.976 0.27 2 626 59 59 LEU HD2 H 0.859 0.10 2 627 59 59 LEU HG H 1.829 0.10 1 628 59 59 LEU HB2 H 1.817 0.10 2 629 60 60 SER H H 7.798 0.01 1 630 60 60 SER N N 111.987 0.05 1 631 60 60 SER CA C 61.681 0.27 1 632 60 60 SER HA H 4.165 0.10 1 633 60 60 SER C C 176.409 0.05 1 634 60 60 SER CB C 62.867 0.27 1 635 60 60 SER HB2 H 4.000 0.10 1 636 61 61 ILE H H 7.485 0.01 1 637 61 61 ILE N N 120.628 0.05 1 638 61 61 ILE CA C 63.761 0.27 1 639 61 61 ILE HA H 3.885 0.10 1 640 61 61 ILE C C 177.735 0.05 1 641 61 61 ILE CB C 38.178 0.27 1 642 61 61 ILE HB H 2.007 0.10 1 643 61 61 ILE CG2 C 17.433 0.27 1 644 61 61 ILE HG2 H 0.880 0.10 1 645 61 61 ILE CG1 C 28.698 0.27 1 646 61 61 ILE HG12 H 1.736 0.10 2 647 61 61 ILE HG13 H 1.184 0.10 2 648 61 61 ILE CD1 C 13.391 0.27 1 649 61 61 ILE HD1 H 0.847 0.10 1 650 62 62 LEU H H 7.957 0.01 1 651 62 62 LEU N N 118.439 0.05 1 652 62 62 LEU CA C 57.332 0.27 1 653 62 62 LEU HA H 4.096 0.10 1 654 62 62 LEU C C 178.096 0.05 1 655 62 62 LEU CB C 41.782 0.27 1 656 62 62 LEU HB3 H 1.535 0.10 2 657 62 62 LEU CG C 26.761 0.27 1 658 62 62 LEU CD1 C 25.779 0.27 2 659 62 62 LEU HD1 H 0.857 0.10 2 660 62 62 LEU CD2 C 23.285 0.27 2 661 62 62 LEU HD2 H 0.815 0.10 2 662 62 62 LEU HG H 1.865 0.10 1 663 62 62 LEU HB2 H 1.851 0.10 2 664 63 63 LEU H H 8.026 0.01 1 665 63 63 LEU N N 115.720 0.05 1 666 63 63 LEU CA C 56.249 0.27 1 667 63 63 LEU HA H 4.201 0.10 1 668 63 63 LEU C C 178.346 0.05 1 669 63 63 LEU CB C 41.552 0.27 1 670 63 63 LEU HB3 H 1.663 0.10 2 671 63 63 LEU CG C 27.059 0.27 1 672 63 63 LEU CD1 C 25.287 0.27 2 673 63 63 LEU HD1 H 0.878 0.10 2 674 63 63 LEU CD2 C 22.846 0.27 2 675 63 63 LEU HD2 H 0.829 0.10 2 676 63 63 LEU HG H 1.818 0.10 1 677 63 63 LEU HB2 H 1.807 0.10 2 678 64 64 GLU H H 7.656 0.01 1 679 64 64 GLU N N 117.186 0.05 1 680 64 64 GLU CA C 56.801 0.27 1 681 64 64 GLU HA H 4.323 0.10 1 682 64 64 GLU C C 176.739 0.05 1 683 64 64 GLU CB C 30.304 0.27 1 684 64 64 GLU CG C 36.111 0.27 1 685 64 64 GLU HG3 H 2.307 0.10 2 686 64 64 GLU HB2 H 2.120 0.10 1 687 64 64 GLU HG2 H 2.358 0.10 2 688 65 65 GLU H H 8.156 0.01 1 689 65 65 GLU N N 117.466 0.05 1 690 65 65 GLU CA C 56.863 0.27 1 691 65 65 GLU HA H 4.314 0.10 1 692 65 65 GLU C C 176.331 0.05 1 693 65 65 GLU CB C 29.573 0.27 1 694 65 65 GLU CG C 35.941 0.27 1 695 65 65 GLU HB2 H 2.077 0.10 1 696 65 65 GLU HG2 H 2.280 0.10 1 697 66 66 VAL H H 7.808 0.01 1 698 66 66 VAL N N 119.031 0.05 1 699 66 66 VAL CA C 62.262 0.27 1 700 66 66 VAL HA H 4.092 0.10 1 701 66 66 VAL C C 174.507 0.05 1 702 66 66 VAL CB C 32.449 0.27 1 703 66 66 VAL HB H 2.151 0.10 1 704 66 66 VAL CG1 C 21.571 0.27 1 705 66 66 VAL HG1 H 0.911 0.10 1 706 66 66 VAL CG2 C 21.571 0.27 1 707 66 66 VAL HG2 H 0.911 0.10 1 708 67 67 SER H H 7.871 0.01 1 709 67 67 SER N N 119.131 0.05 1 710 67 67 SER CA C 55.804 0.27 1 711 67 67 SER HA H 4.895 0.10 1 712 67 67 SER CB C 63.559 0.27 1 713 67 67 SER HB3 H 4.010 0.10 2 714 67 67 SER HB2 H 4.170 0.10 2 715 68 68 PRO CA C 65.833 0.27 1 716 68 68 PRO HA H 4.086 0.10 1 717 68 68 PRO C C 177.427 0.05 1 718 68 68 PRO CB C 32.114 0.27 1 719 68 68 PRO HB3 H 2.030 0.10 2 720 68 68 PRO CG C 28.204 0.27 1 721 68 68 PRO HG3 H 1.932 0.10 2 722 68 68 PRO CD C 50.606 0.27 1 723 68 68 PRO HB2 H 2.522 0.10 2 724 68 68 PRO HG2 H 2.238 0.10 2 725 68 68 PRO HD2 H 4.019 0.10 1 726 69 69 GLU H H 8.717 0.01 1 727 69 69 GLU N N 115.892 0.05 1 728 69 69 GLU CA C 59.725 0.27 1 729 69 69 GLU HA H 3.917 0.10 1 730 69 69 GLU C C 178.538 0.05 1 731 69 69 GLU CB C 29.080 0.27 1 732 69 69 GLU CG C 36.106 0.27 1 733 69 69 GLU HB2 H 1.964 0.10 1 734 69 69 GLU HG2 H 2.208 0.10 1 735 70 70 LEU H H 7.764 0.01 1 736 70 70 LEU N N 121.586 0.05 1 737 70 70 LEU CA C 57.712 0.27 1 738 70 70 LEU HA H 4.141 0.10 1 739 70 70 LEU C C 179.377 0.05 1 740 70 70 LEU CB C 41.794 0.27 1 741 70 70 LEU CG C 27.297 0.27 1 742 70 70 LEU CD1 C 24.725 0.27 2 743 70 70 LEU HD1 H 0.935 0.10 2 744 70 70 LEU CD2 C 24.248 0.27 2 745 70 70 LEU HD2 H 0.977 0.10 2 746 70 70 LEU HG H 1.644 0.10 1 747 70 70 LEU HB2 H 1.791 0.10 1 748 71 71 VAL H H 8.043 0.01 1 749 71 71 VAL N N 119.151 0.05 1 750 71 71 VAL CA C 66.927 0.27 1 751 71 71 VAL HA H 3.520 0.10 1 752 71 71 VAL C C 177.529 0.05 1 753 71 71 VAL CB C 31.677 0.27 1 754 71 71 VAL HB H 2.139 0.10 1 755 71 71 VAL CG1 C 23.120 0.27 2 756 71 71 VAL HG1 H 0.978 0.10 2 757 71 71 VAL CG2 C 21.570 0.27 2 758 71 71 VAL HG2 H 0.856 0.10 2 759 72 72 CYS H H 8.348 0.01 1 760 72 72 CYS N N 114.795 0.05 1 761 72 72 CYS CA C 59.986 0.27 1 762 72 72 CYS HA H 4.203 0.10 1 763 72 72 CYS C C 176.848 0.05 1 764 72 72 CYS CB C 43.288 0.27 1 765 72 72 CYS HB2 H 3.137 0.10 1 766 73 73 SER H H 8.156 0.01 1 767 73 73 SER N N 117.466 0.05 1 768 73 73 SER CA C 61.395 0.27 1 769 73 73 SER HA H 4.655 0.10 1 770 73 73 SER C C 177.773 0.05 1 771 73 73 SER CB C 62.291 0.27 1 772 73 73 SER HB3 H 3.890 0.10 2 773 73 73 SER HB2 H 4.011 0.10 2 774 74 74 MET H H 8.260 0.01 1 775 74 74 MET N N 124.878 0.05 1 776 74 74 MET CA C 58.705 0.27 1 777 74 74 MET HA H 4.125 0.10 1 778 74 74 MET C C 177.088 0.05 1 779 74 74 MET CB C 32.097 0.27 1 780 74 74 MET HB3 H 2.102 0.10 2 781 74 74 MET CG C 32.467 0.27 1 782 74 74 MET HG3 H 2.595 0.10 2 783 74 74 MET CE C 17.038 0.27 1 784 74 74 MET HE H 2.052 0.10 1 785 74 74 MET HB2 H 2.313 0.10 2 786 74 74 MET HG2 H 2.760 0.10 2 787 75 75 LEU H H 7.322 0.01 1 788 75 75 LEU N N 115.067 0.05 1 789 75 75 LEU CA C 54.436 0.27 1 790 75 75 LEU HA H 4.176 0.10 1 791 75 75 LEU CB C 42.544 0.27 1 792 75 75 LEU CG C 26.347 0.27 1 793 75 75 LEU CD1 C 25.955 0.27 2 794 75 75 LEU HD1 H 0.850 0.10 2 795 75 75 LEU CD2 C 22.933 0.27 2 796 75 75 LEU HD2 H 0.808 0.10 2 797 75 75 LEU HG H 1.861 0.10 1 798 75 75 LEU HB2 H 1.769 0.10 1 799 76 76 HIS H H 7.765 0.01 1 800 76 76 HIS CA C 56.563 0.27 1 801 76 76 HIS HA H 4.302 0.10 1 802 76 76 HIS C C 174.374 0.05 1 803 76 76 HIS CB C 25.330 0.27 1 804 76 76 HIS HB3 H 3.509 0.10 2 805 76 76 HIS CD2 C 119.478 0.27 1 806 76 76 HIS HD2 H 7.293 0.10 1 807 76 76 HIS CE1 C 135.73 0.27 1 808 76 76 HIS HE1 H 8.619 0.10 1 809 76 76 HIS HB2 H 3.715 0.10 2 810 77 77 LEU H H 7.932 0.01 1 811 77 77 LEU N N 116.039 0.05 1 812 77 77 LEU CA C 55.395 0.27 1 813 77 77 LEU HA H 4.567 0.10 1 814 77 77 LEU C C 176.979 0.05 1 815 77 77 LEU CB C 42.923 0.27 1 816 77 77 LEU HB3 H 1.546 0.10 2 817 77 77 LEU CG C 26.890 0.27 1 818 77 77 LEU CD1 C 25.992 0.27 2 819 77 77 LEU HD1 H 0.959 0.10 2 820 77 77 LEU CD2 C 23.387 0.27 2 821 77 77 LEU HD2 H 0.896 0.10 2 822 77 77 LEU HG H 1.749 0.10 1 823 77 77 LEU HB2 H 1.919 0.10 2 824 78 78 CYS H H 7.221 0.01 1 825 78 78 CYS N N 113.437 0.05 1 826 78 78 CYS CA C 54.142 0.27 1 827 78 78 CYS HA H 4.957 0.10 1 828 78 78 CYS C C 174.539 0.05 1 829 78 78 CYS CB C 44.982 0.27 1 830 78 78 CYS HB3 H 2.541 0.10 2 831 78 78 CYS HB2 H 3.385 0.10 2 832 79 79 SER H H 8.932 0.01 1 833 79 79 SER N N 117.406 0.05 1 834 79 79 SER CA C 58.460 0.27 1 835 79 79 SER HA H 4.479 0.10 1 836 79 79 SER C C 174.889 0.05 1 837 79 79 SER CB C 63.623 0.27 1 838 79 79 SER HB2 H 3.876 0.10 1 839 80 80 GLY H H 8.406 0.01 1 840 80 80 GLY N N 110.227 0.05 1 841 80 80 GLY CA C 45.282 0.27 1 842 80 80 GLY C C 173.905 0.05 1 843 80 80 GLY HA2 H 3.948 0.10 1 844 81 81 LEU H H 8.125 0.01 1 845 81 81 LEU N N 121.065 0.05 1 846 81 81 LEU CA C 55.068 0.27 1 847 81 81 LEU HA H 4.307 0.10 1 848 81 81 LEU C C 177.032 0.05 1 849 81 81 LEU CB C 42.312 0.27 1 850 81 81 LEU CG C 26.864 0.27 1 851 81 81 LEU CD1 C 24.913 0.27 2 852 81 81 LEU HD1 H 0.875 0.10 2 853 81 81 LEU CD2 C 23.390 0.27 2 854 81 81 LEU HD2 H 0.838 0.10 2 855 81 81 LEU HG H 1.538 0.10 1 856 81 81 LEU HB2 H 1.551 0.10 1 857 82 82 VAL H H 8.007 0.01 1 858 82 82 VAL N N 121.903 0.05 1 859 82 82 VAL CA C 59.437 0.27 1 860 82 82 VAL HA H 4.399 0.10 1 861 82 82 VAL CB C 32.666 0.27 1 862 82 82 VAL HB H 2.052 0.10 1 863 82 82 VAL CG1 C 20.913 0.27 2 864 82 82 VAL HG1 H 0.940 0.10 2 865 82 82 VAL CG2 C 20.311 0.27 2 866 82 82 VAL HG2 H 0.895 0.10 2 867 83 83 PRO CA C 63.273 0.27 1 868 83 83 PRO HA H 4.391 0.10 1 869 83 83 PRO C C 175.847 0.05 1 870 83 83 PRO CB C 31.757 0.27 1 871 83 83 PRO HB3 H 1.946 0.10 2 872 83 83 PRO CG C 27.245 0.27 1 873 83 83 PRO HG3 H 1.971 0.10 2 874 83 83 PRO CD C 50.939 0.27 1 875 83 83 PRO HD3 H 3.696 0.10 2 876 83 83 PRO HB2 H 2.248 0.10 2 877 83 83 PRO HG2 H 2.026 0.10 2 878 83 83 PRO HD2 H 3.798 0.10 2 879 84 84 ARG H H 7.957 0.01 1 880 84 84 ARG N N 126.633 0.05 1 881 84 84 ARG CA C 57.122 0.27 1 882 84 84 ARG HA H 4.163 0.10 1 883 84 84 ARG CB C 31.595 0.27 1 884 84 84 ARG HB3 H 1.700 0.10 2 885 84 84 ARG CG C 27.141 0.27 1 886 84 84 ARG CD C 43.281 0.27 1 887 84 84 ARG HB2 H 1.847 0.10 2 888 84 84 ARG HG2 H 1.631 0.10 1 889 84 84 ARG HD2 H 3.185 0.10 1 stop_ save_