data_5951 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N chemical shift assignment and secondary structure of human saposin C ; _BMRB_accession_number 5951 _BMRB_flat_file_name bmr5951.str _Entry_type original _Submission_date 2003-09-16 _Accession_date 2003-09-16 _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 John Michael . . 2 Patard Louis . . 3 Wendeler Michaela . . 4 Sandhoff Konrad . . 5 Kessler Horst . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 417 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-10-24 original BMRB . stop_ _Original_release_date 2003-09-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H and 15N chemical shift assignment and secondary structure of human saposin C ; _Citation_status published _Citation_type 'BMRB only' _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 John Michael . . 2 Patard Louis . . 3 Wendeler Michaela . . 4 Sandhoff Konrad . . 5 Kessler Horst . . stop_ _Journal_abbreviation . _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_system_SAP-C _Saveframe_category molecular_system _Mol_system_name SAP-C _Abbreviation_common SAP-C _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SAP-C $SAP-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_SAP-C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'saposin C' _Abbreviation_common SAP-C _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; SDVYCEVCEFLVKEVTKLID NNKTEKEILDAFDKMCSKLP KSLSEECQEVVDTYGSSILS ILLEEVSPELVCSMLHLCSG RHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ASP 3 VAL 4 TYR 5 CYS 6 GLU 7 VAL 8 CYS 9 GLU 10 PHE 11 LEU 12 VAL 13 LYS 14 GLU 15 VAL 16 THR 17 LYS 18 LEU 19 ILE 20 ASP 21 ASN 22 ASN 23 LYS 24 THR 25 GLU 26 LYS 27 GLU 28 ILE 29 LEU 30 ASP 31 ALA 32 PHE 33 ASP 34 LYS 35 MET 36 CYS 37 SER 38 LYS 39 LEU 40 PRO 41 LYS 42 SER 43 LEU 44 SER 45 GLU 46 GLU 47 CYS 48 GLN 49 GLU 50 VAL 51 VAL 52 ASP 53 THR 54 TYR 55 GLY 56 SER 57 SER 58 ILE 59 LEU 60 SER 61 ILE 62 LEU 63 LEU 64 GLU 65 GLU 66 VAL 67 SER 68 PRO 69 GLU 70 LEU 71 VAL 72 CYS 73 SER 74 MET 75 LEU 76 HIS 77 LEU 78 CYS 79 SER 80 GLY 81 ARG 82 HIS 83 HIS 84 HIS 85 HIS 86 HIS 87 HIS 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' 91.95 84 100.00 100.00 3.19e-37 BMRB 6158 'saposin C' 91.95 84 100.00 100.00 3.19e-37 PDB 1M12 'Nmr Solution Structure Of Human Saposin C' 91.95 84 100.00 100.00 3.77e-37 PDB 1SN6 'Nmr Solution Structure Of Human Saposin C In Sds Micelles' 91.95 84 100.00 100.00 3.77e-37 PDB 2GTG 'Crystal Structure Of Human Saposin C' 91.95 83 100.00 100.00 3.14e-37 PDB 2Z9A 'Crystal Structure Of Human Saposin C Dimer In Open Conformation' 90.80 88 100.00 100.00 2.23e-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 $SAP-C 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 $SAP-C 'recombinant technology' . . . . . 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 $SAP-C 1.4 mM [U-15N] 'sodium phosphate' 50 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SAP-C 1.4 mM [U-15N] 'sodium acetate' 50 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label . save_ save_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HNHB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_15N_HSQC-NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC-NOESY-HSQC' _Sample_label . save_ ####################### # Sample conditions # ####################### save_pH7 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.2 pH temperature 310 0.5 K stop_ save_ save_pH4 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.0 0.2 pH temperature 290 0.5 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 TSP H 1 'methyl protons' ppm 0.00 external direct . external . 1.0 TSP 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 '1H-15N NOESY' '1H-15N TOCSY' HNHA HNHB '15N HSQC-NOESY-HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $pH7 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name SAP-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 . 3 VAL H H 8.07 0.01 1 2 . 3 VAL HA H 3.88 0.01 1 3 . 3 VAL HB H 1.95 0.01 1 4 . 3 VAL HG1 H 0.72 0.01 2 5 . 3 VAL HG2 H 0.85 0.01 2 6 . 3 VAL N N 120.4 0.1 1 7 . 4 TYR H H 7.92 0.01 1 8 . 4 TYR HA H 4.11 0.01 1 9 . 4 TYR HB2 H 3.23 0.01 2 10 . 4 TYR HB3 H 2.94 0.01 2 11 . 4 TYR HD1 H 7.10 0.01 1 12 . 4 TYR HD2 H 7.10 0.01 1 13 . 4 TYR HE1 H 6.93 0.01 1 14 . 4 TYR HE2 H 6.93 0.01 1 15 . 4 TYR N N 118.6 0.1 1 16 . 5 CYS H H 7.79 0.01 1 17 . 5 CYS HA H 4.29 0.01 1 18 . 5 CYS HB2 H 3.92 0.01 2 19 . 5 CYS HB3 H 3.02 0.01 2 20 . 5 CYS N N 118.0 0.1 1 21 . 6 GLU H H 8.06 0.01 1 22 . 6 GLU HA H 4.03 0.01 1 23 . 6 GLU HB2 H 2.21 0.01 2 24 . 6 GLU HB3 H 2.09 0.01 2 25 . 6 GLU HG3 H 2.32 0.01 2 26 . 6 GLU N N 119.2 0.1 1 27 . 7 VAL H H 8.53 0.01 1 28 . 7 VAL HA H 3.82 0.01 1 29 . 7 VAL HB H 2.13 0.01 1 30 . 7 VAL HG1 H 1.03 0.01 1 31 . 7 VAL HG2 H 1.03 0.01 1 32 . 7 VAL N N 116.5 0.1 1 33 . 8 CYS H H 8.36 0.01 1 34 . 8 CYS HA H 3.93 0.01 1 35 . 8 CYS HB2 H 3.53 0.01 2 36 . 8 CYS HB3 H 3.15 0.01 2 37 . 8 CYS N N 120.6 0.1 1 38 . 9 GLU H H 8.80 0.01 1 39 . 9 GLU HA H 4.11 0.01 1 40 . 9 GLU HB2 H 2.10 0.01 2 41 . 9 GLU HB3 H 2.04 0.01 2 42 . 9 GLU HG2 H 2.53 0.01 2 43 . 9 GLU HG3 H 2.38 0.01 2 44 . 9 GLU N N 119.3 0.1 1 45 . 10 PHE H H 7.89 0.01 1 46 . 10 PHE HA H 4.38 0.01 1 47 . 10 PHE HB2 H 3.40 0.01 2 48 . 10 PHE HB3 H 3.37 0.01 2 49 . 10 PHE HD1 H 7.27 0.01 1 50 . 10 PHE HD2 H 7.27 0.01 1 51 . 10 PHE HE1 H 7.18 0.01 1 52 . 10 PHE HE2 H 7.18 0.01 1 53 . 10 PHE HZ H 7.31 0.01 1 54 . 10 PHE N N 121.0 0.1 1 55 . 11 LEU H H 8.51 0.01 1 56 . 11 LEU HA H 3.79 0.01 1 57 . 11 LEU HB2 H 2.20 0.01 2 58 . 11 LEU HB3 H 1.32 0.01 2 59 . 11 LEU HD1 H 0.83 0.01 2 60 . 11 LEU HD2 H 0.92 0.01 2 61 . 11 LEU N N 120.4 0.1 1 62 . 12 VAL H H 8.81 0.01 1 63 . 12 VAL HA H 3.39 0.01 1 64 . 12 VAL HB H 2.23 0.01 1 65 . 12 VAL HG1 H 1.05 0.01 2 66 . 12 VAL HG2 H 1.22 0.01 2 67 . 12 VAL N N 118.5 0.1 1 68 . 13 LYS H H 7.72 0.01 1 69 . 13 LYS HA H 4.01 0.01 1 70 . 13 LYS HB2 H 2.01 0.01 2 71 . 13 LYS HB3 H 1.96 0.01 2 72 . 13 LYS HG2 H 1.63 0.01 2 73 . 13 LYS HG3 H 1.44 0.01 2 74 . 13 LYS HD2 H 1.75 0.01 2 75 . 13 LYS HD3 H 1.73 0.01 2 76 . 13 LYS HE2 H 3.02 0.01 1 77 . 13 LYS HE3 H 3.02 0.01 1 78 . 13 LYS N N 120.8 0.1 1 79 . 14 GLU H H 8.05 0.01 1 80 . 14 GLU HA H 3.82 0.01 1 81 . 14 GLU HB2 H 1.96 0.01 2 82 . 14 GLU HB3 H 2.00 0.01 2 83 . 14 GLU HG3 H 1.72 0.01 2 84 . 14 GLU N N 119.0 0.1 1 85 . 15 VAL H H 8.95 0.01 1 86 . 15 VAL HA H 3.45 0.01 1 87 . 15 VAL HB H 2.03 0.01 1 88 . 15 VAL HG1 H 0.95 0.01 2 89 . 15 VAL HG2 H 0.96 0.01 2 90 . 15 VAL N N 120.0 0.1 1 91 . 16 THR H H 8.46 0.01 1 92 . 16 THR HA H 3.83 0.01 1 93 . 16 THR HB H 4.29 0.01 1 94 . 16 THR HG2 H 1.32 0.01 1 95 . 16 THR N N 114.9 0.1 1 96 . 17 LYS H H 7.33 0.01 1 97 . 17 LYS HA H 4.08 0.01 1 98 . 17 LYS HB2 H 1.89 0.01 1 99 . 17 LYS HB3 H 1.89 0.01 1 100 . 17 LYS HG2 H 1.63 0.01 2 101 . 17 LYS HG3 H 1.42 0.01 2 102 . 17 LYS HD2 H 1.71 0.01 2 103 . 17 LYS HD3 H 1.66 0.01 2 104 . 17 LYS HE2 H 2.89 0.01 1 105 . 17 LYS HE3 H 2.89 0.01 1 106 . 17 LYS N N 119.9 0.1 1 107 . 18 LEU H H 7.32 0.01 1 108 . 18 LEU HA H 4.03 0.01 1 109 . 18 LEU HB2 H 2.00 0.01 2 110 . 18 LEU HB3 H 1.15 0.01 2 111 . 18 LEU HG H 1.90 0.01 1 112 . 18 LEU HD1 H 0.80 0.01 2 113 . 18 LEU HD2 H 0.76 0.01 2 114 . 18 LEU N N 118.3 0.1 1 115 . 19 ILE H H 8.42 0.01 1 116 . 19 ILE HA H 3.66 0.01 1 117 . 19 ILE HB H 1.92 0.01 1 118 . 19 ILE HG12 H 1.77 0.01 2 119 . 19 ILE HG13 H 0.81 0.01 2 120 . 19 ILE HG2 H 0.95 0.01 1 121 . 19 ILE HD1 H 0.77 0.01 1 122 . 19 ILE N N 122.1 0.1 1 123 . 20 ASP H H 8.59 0.01 1 124 . 20 ASP HA H 4.48 0.01 1 125 . 20 ASP HB2 H 2.82 0.01 1 126 . 20 ASP HB3 H 2.68 0.01 1 127 . 20 ASP N N 122.2 0.1 1 128 . 21 ASN H H 7.46 0.01 1 129 . 21 ASN HA H 4.88 0.01 1 130 . 21 ASN HB2 H 2.69 0.01 1 131 . 21 ASN HB3 H 3.01 0.01 1 132 . 21 ASN HD21 H 7.51 0.01 1 133 . 21 ASN HD22 H 6.83 0.01 1 134 . 21 ASN N N 116.4 0.1 1 135 . 21 ASN ND2 N 112.4 0.1 1 136 . 22 ASN H H 8.22 0.01 1 137 . 22 ASN HA H 4.49 0.01 1 138 . 22 ASN HB2 H 2.89 0.01 1 139 . 22 ASN HB3 H 3.10 0.01 1 140 . 22 ASN HD21 H 7.52 0.01 1 141 . 22 ASN HD22 H 6.89 0.01 1 142 . 22 ASN N N 113.2 0.1 1 143 . 22 ASN ND2 N 111.7 0.1 1 144 . 23 LYS H H 7.65 0.01 1 145 . 23 LYS HA H 4.54 0.01 1 146 . 23 LYS HB2 H 1.71 0.01 2 147 . 23 LYS HB3 H 1.51 0.01 2 148 . 23 LYS HG2 H 1.54 0.01 2 149 . 23 LYS HG3 H 1.45 0.01 2 150 . 23 LYS HD3 H 1.66 0.01 2 151 . 23 LYS HE2 H 2.91 0.01 1 152 . 23 LYS HE3 H 2.91 0.01 1 153 . 23 LYS N N 117.0 0.1 1 154 . 24 THR H H 8.93 0.01 1 155 . 24 THR HA H 4.37 0.01 1 156 . 24 THR HB H 4.71 0.01 1 157 . 24 THR HG2 H 1.38 0.01 1 158 . 24 THR N N 112.0 0.1 1 159 . 25 GLU H H 8.85 0.01 1 160 . 25 GLU HA H 3.78 0.01 1 161 . 25 GLU HB3 H 2.09 0.01 2 162 . 25 GLU HG2 H 2.25 0.01 2 163 . 25 GLU HG3 H 2.17 0.01 2 164 . 25 GLU N N 119.9 0.1 1 165 . 26 LYS H H 8.11 0.01 1 166 . 26 LYS HA H 3.94 0.01 1 167 . 26 LYS HB2 H 1.89 0.01 2 168 . 26 LYS HB3 H 1.75 0.01 2 169 . 26 LYS HG2 H 1.49 0.01 2 170 . 26 LYS HG3 H 1.44 0.01 2 171 . 26 LYS HD3 H 1.64 0.01 2 172 . 26 LYS HE2 H 3.15 0.01 2 173 . 26 LYS HE3 H 3.03 0.01 2 174 . 26 LYS N N 116.4 0.1 1 175 . 27 GLU H H 7.48 0.01 1 176 . 27 GLU HA H 4.02 0.01 1 177 . 27 GLU HB2 H 2.40 0.01 2 178 . 27 GLU HB3 H 1.90 0.01 2 179 . 27 GLU HG3 H 2.26 0.01 2 180 . 27 GLU N N 117.5 0.1 1 181 . 28 ILE H H 8.34 0.01 1 182 . 28 ILE HA H 3.39 0.01 1 183 . 28 ILE HB H 1.77 0.01 1 184 . 28 ILE HG2 H 0.63 0.01 1 185 . 28 ILE HD1 H 0.59 0.01 1 186 . 28 ILE N N 121.9 0.1 1 187 . 29 LEU H H 8.32 0.01 1 188 . 29 LEU HA H 3.89 0.01 1 189 . 29 LEU HB2 H 1.88 0.01 1 190 . 29 LEU HB3 H 1.53 0.01 1 191 . 29 LEU HG H 1.79 0.01 1 192 . 29 LEU HD1 H 0.90 0.01 2 193 . 29 LEU HD2 H 0.93 0.01 2 194 . 29 LEU N N 119.1 0.1 1 195 . 30 ASP H H 7.96 0.01 1 196 . 30 ASP HA H 4.50 0.01 1 197 . 30 ASP HB2 H 2.75 0.01 1 198 . 30 ASP HB3 H 2.68 0.01 1 199 . 30 ASP N N 118.1 0.1 1 200 . 31 ALA H H 7.77 0.01 1 201 . 31 ALA HA H 4.30 0.01 1 202 . 31 ALA HB H 1.48 0.01 1 203 . 31 ALA N N 122.2 0.1 1 204 . 32 PHE H H 7.93 0.01 1 205 . 32 PHE HA H 4.64 0.01 1 206 . 32 PHE HB2 H 3.39 0.01 1 207 . 32 PHE HB3 H 3.33 0.01 1 208 . 32 PHE HD1 H 7.49 0.01 1 209 . 32 PHE HD2 H 7.49 0.01 1 210 . 32 PHE HE1 H 7.05 0.01 1 211 . 32 PHE HE2 H 7.05 0.01 1 212 . 32 PHE HZ H 6.78 0.01 1 213 . 32 PHE N N 119.6 0.1 1 214 . 33 ASP H H 7.98 0.01 1 215 . 33 ASP HA H 4.57 0.01 1 216 . 33 ASP HB2 H 2.88 0.01 1 217 . 33 ASP HB3 H 2.80 0.01 1 218 . 33 ASP N N 116.7 0.1 1 219 . 34 LYS H H 7.62 0.01 1 220 . 34 LYS HA H 4.66 0.01 1 221 . 34 LYS HB2 H 1.85 0.01 1 222 . 34 LYS HB3 H 2.09 0.01 1 223 . 34 LYS HG2 H 1.54 0.01 2 224 . 34 LYS HG3 H 1.51 0.01 2 225 . 34 LYS HD2 H 1.76 0.01 2 226 . 34 LYS HD3 H 1.70 0.01 2 227 . 34 LYS HE2 H 3.10 0.01 2 228 . 34 LYS HE3 H 3.04 0.01 2 229 . 34 LYS N N 116.2 0.1 1 230 . 35 MET H H 7.80 0.01 1 231 . 35 MET HA H 4.16 0.01 1 232 . 35 MET HB2 H 2.40 0.01 1 233 . 35 MET HB3 H 2.00 0.01 1 234 . 35 MET HG2 H 2.74 0.01 2 235 . 35 MET HG3 H 2.64 0.01 2 236 . 35 MET HE H 1.69 0.01 1 237 . 35 MET N N 121.1 0.1 1 238 . 36 CYS H H 8.68 0.01 1 239 . 36 CYS HA H 4.60 0.01 1 240 . 36 CYS HB2 H 3.06 0.01 2 241 . 36 CYS HB3 H 2.99 0.01 2 242 . 36 CYS N N 113.4 0.1 1 243 . 37 SER H H 8.00 0.01 1 244 . 37 SER HA H 4.40 0.01 1 245 . 37 SER HB2 H 4.07 0.01 1 246 . 37 SER HB3 H 4.07 0.01 1 247 . 37 SER N N 115.4 0.1 1 248 . 38 LYS H H 7.59 0.01 1 249 . 38 LYS HA H 4.36 0.01 1 250 . 38 LYS HB2 H 2.15 0.01 2 251 . 38 LYS HB3 H 2.09 0.01 2 252 . 38 LYS HG2 H 1.55 0.01 1 253 . 38 LYS HG3 H 1.55 0.01 1 254 . 38 LYS HD2 H 1.83 0.01 2 255 . 38 LYS HD3 H 1.74 0.01 2 256 . 38 LYS HE2 H 3.06 0.01 1 257 . 38 LYS HE3 H 3.06 0.01 1 258 . 38 LYS N N 119.0 0.1 1 259 . 39 LEU H H 7.16 0.01 1 260 . 39 LEU HA H 4.37 0.01 1 261 . 39 LEU HB2 H 1.57 0.01 2 262 . 39 LEU HB3 H 1.24 0.01 2 263 . 39 LEU HG H 0.88 0.01 1 264 . 39 LEU HD1 H 0.19 0.01 2 265 . 39 LEU HD2 H 0.62 0.01 2 266 . 39 LEU N N 119.9 0.1 1 267 . 43 LEU H H 7.66 0.01 1 268 . 43 LEU HA H 4.84 0.01 1 269 . 43 LEU HB2 H 1.62 0.01 2 270 . 43 LEU HB3 H 1.46 0.01 2 271 . 43 LEU HG H 1.53 0.01 1 272 . 43 LEU HD1 H 0.77 0.01 2 273 . 43 LEU HD2 H 0.79 0.01 2 274 . 43 LEU N N 120.8 0.1 1 275 . 44 SER H H 7.75 0.01 1 276 . 44 SER HA H 3.95 0.01 1 277 . 44 SER HB2 H 3.99 0.01 1 278 . 44 SER HB3 H 3.99 0.01 1 279 . 44 SER N N 115.4 0.1 1 280 . 45 GLU H H 8.74 0.01 1 281 . 45 GLU HA H 4.10 0.01 1 282 . 45 GLU HB2 H 2.04 0.01 1 283 . 45 GLU HB3 H 2.04 0.01 1 284 . 45 GLU HG2 H 2.41 0.01 2 285 . 45 GLU HG3 H 2.29 0.01 2 286 . 45 GLU N N 122.9 0.1 1 287 . 46 GLU H H 9.33 0.01 1 288 . 46 GLU HA H 4.18 0.01 1 289 . 46 GLU HB2 H 1.99 0.01 2 290 . 46 GLU HB3 H 1.46 0.01 2 291 . 46 GLU HG2 H 2.21 0.01 1 292 . 46 GLU HG3 H 2.21 0.01 1 293 . 46 GLU N N 121.9 0.1 1 294 . 47 CYS H H 8.53 0.01 1 295 . 47 CYS HA H 4.17 0.01 1 296 . 47 CYS HB2 H 2.85 0.01 1 297 . 47 CYS HB3 H 3.35 0.01 1 298 . 47 CYS N N 116.9 0.1 1 299 . 48 GLN H H 8.16 0.01 1 300 . 48 GLN HA H 3.87 0.01 1 301 . 48 GLN HB2 H 2.23 0.01 1 302 . 48 GLN HB3 H 2.23 0.01 1 303 . 48 GLN HG2 H 2.56 0.01 2 304 . 48 GLN HG3 H 2.45 0.01 2 305 . 48 GLN HE21 H 7.80 0.01 1 306 . 48 GLN HE22 H 6.85 0.01 1 307 . 48 GLN N N 120.2 0.1 1 308 . 48 GLN NE2 N 114.8 0.1 1 309 . 49 GLU H H 7.97 0.01 1 310 . 49 GLU HA H 4.24 0.01 1 311 . 49 GLU HB2 H 2.42 0.01 2 312 . 49 GLU HB3 H 2.28 0.01 2 313 . 49 GLU HG2 H 2.53 0.01 2 314 . 49 GLU HG3 H 2.33 0.01 2 315 . 49 GLU N N 118.7 0.1 1 316 . 50 VAL H H 8.23 0.01 1 317 . 50 VAL HA H 3.85 0.01 1 318 . 50 VAL HB H 2.23 0.01 1 319 . 50 VAL HG1 H 0.80 0.01 2 320 . 50 VAL HG2 H 1.10 0.01 2 321 . 50 VAL N N 120.3 0.1 1 322 . 51 VAL H H 8.91 0.01 1 323 . 51 VAL HA H 3.03 0.01 1 324 . 51 VAL HB H 2.15 0.01 1 325 . 51 VAL HG1 H 0.83 0.01 2 326 . 51 VAL HG2 H 1.04 0.01 2 327 . 51 VAL N N 122.0 0.1 1 328 . 52 ASP H H 8.66 0.01 1 329 . 52 ASP HA H 4.38 0.01 1 330 . 52 ASP HB2 H 2.86 0.01 1 331 . 52 ASP HB3 H 2.69 0.01 1 332 . 52 ASP N N 120.1 0.1 1 333 . 53 THR H H 8.03 0.01 1 334 . 53 THR HA H 4.02 0.01 1 335 . 53 THR HB H 3.78 0.01 1 336 . 53 THR HG2 H 0.49 0.01 1 337 . 53 THR N N 113.0 0.1 1 338 . 54 TYR H H 8.93 0.01 1 339 . 54 TYR HA H 4.79 0.01 1 340 . 54 TYR HB2 H 3.21 0.01 2 341 . 54 TYR HB3 H 2.80 0.01 2 342 . 54 TYR HD1 H 7.23 0.01 1 343 . 54 TYR HD2 H 7.23 0.01 1 344 . 54 TYR HE1 H 6.91 0.01 1 345 . 54 TYR HE2 H 6.91 0.01 1 346 . 54 TYR N N 116.8 0.1 1 347 . 55 GLY H H 8.33 0.01 1 348 . 55 GLY HA2 H 3.57 0.01 2 349 . 55 GLY HA3 H 3.25 0.01 2 350 . 55 GLY N N 112.3 0.1 1 351 . 56 SER H H 8.74 0.01 1 352 . 56 SER HA H 4.21 0.01 1 353 . 56 SER HB2 H 4.04 0.01 2 354 . 56 SER HB3 H 3.95 0.01 2 355 . 56 SER N N 114.5 0.1 1 356 . 57 SER H H 7.79 0.01 1 357 . 57 SER HA H 4.50 0.01 1 358 . 57 SER HB2 H 4.22 0.01 2 359 . 57 SER HB3 H 4.04 0.01 2 360 . 57 SER N N 120.3 0.1 1 361 . 58 ILE H H 8.60 0.01 1 362 . 58 ILE HA H 3.41 0.01 1 363 . 58 ILE HB H 2.14 0.01 1 364 . 58 ILE HG13 H 1.77 0.01 2 365 . 58 ILE HG2 H 0.90 0.01 1 366 . 58 ILE HD1 H 0.71 0.01 1 367 . 58 ILE N N 122.4 0.1 1 368 . 59 LEU H H 7.90 0.01 1 369 . 59 LEU HA H 4.11 0.01 1 370 . 59 LEU HB2 H 1.55 0.01 1 371 . 59 LEU HB3 H 2.20 0.01 1 372 . 59 LEU HG H 1.73 0.01 1 373 . 59 LEU HD1 H 0.97 0.01 2 374 . 59 LEU HD2 H 1.00 0.01 2 375 . 59 LEU N N 116.6 0.1 1 376 . 60 SER H H 8.20 0.01 1 377 . 60 SER HA H 4.09 0.01 1 378 . 60 SER HB2 H 4.04 0.01 2 379 . 60 SER HB3 H 4.03 0.01 2 380 . 60 SER N N 112.5 0.1 1 381 . 61 ILE H H 8.27 0.01 1 382 . 61 ILE HA H 3.80 0.01 1 383 . 61 ILE HB H 1.81 0.01 1 384 . 61 ILE HG13 H 1.02 0.01 2 385 . 61 ILE HG2 H 0.90 0.01 1 386 . 61 ILE HD1 H 0.83 0.01 1 387 . 61 ILE N N 120.9 0.1 1 388 . 62 LEU H H 7.91 0.01 1 389 . 62 LEU HA H 4.14 0.01 1 390 . 62 LEU HB2 H 2.05 0.01 2 391 . 62 LEU HB3 H 1.33 0.01 2 392 . 62 LEU HG H 1.95 0.01 1 393 . 62 LEU HD1 H 0.92 0.01 2 394 . 62 LEU HD2 H 0.94 0.01 2 395 . 62 LEU N N 119.1 0.1 1 396 . 63 LEU H H 8.54 0.01 1 397 . 63 LEU HA H 4.27 0.01 1 398 . 63 LEU HB2 H 2.02 0.01 2 399 . 63 LEU HB3 H 1.59 0.01 2 400 . 63 LEU HG H 1.88 0.01 1 401 . 63 LEU HD1 H 0.87 0.01 2 402 . 63 LEU HD2 H 0.88 0.01 2 403 . 63 LEU N N 120.9 0.1 1 404 . 64 GLU H H 7.56 0.01 1 405 . 64 GLU HA H 4.40 0.01 1 406 . 64 GLU HB2 H 2.35 0.01 2 407 . 64 GLU HB3 H 2.28 0.01 2 408 . 64 GLU HG2 H 2.56 0.01 2 409 . 64 GLU N N 119.2 0.1 1 410 . 65 GLU H H 7.98 0.01 1 411 . 65 GLU HA H 3.94 0.01 1 412 . 65 GLU HB2 H 2.35 0.01 2 413 . 65 GLU HB3 H 2.28 0.01 2 414 . 65 GLU HG2 H 2.18 0.01 2 415 . 65 GLU HG3 H 2.16 0.01 2 416 . 65 GLU N N 111.7 0.1 1 417 . 66 VAL H H 6.88 0.01 1 418 . 66 VAL HA H 3.82 0.01 1 419 . 66 VAL HB H 2.11 0.01 1 420 . 66 VAL HG1 H 0.82 0.01 2 421 . 66 VAL HG2 H 1.05 0.01 2 422 . 66 VAL N N 120.6 0.1 1 423 . 67 SER H H 8.32 0.01 1 424 . 67 SER HA H 4.52 0.01 1 425 . 67 SER HB2 H 3.96 0.01 2 426 . 67 SER HB3 H 3.88 0.01 2 427 . 67 SER N N 122.3 0.1 1 428 . 69 GLU H H 8.79 0.01 1 429 . 69 GLU HA H 4.23 0.01 1 430 . 69 GLU HB3 H 2.00 0.01 2 431 . 69 GLU HG2 H 2.26 0.01 2 432 . 69 GLU HG3 H 2.17 0.01 2 433 . 69 GLU N N 114.4 0.1 1 434 . 70 LEU H H 7.98 0.01 1 435 . 70 LEU HA H 4.41 0.01 1 436 . 70 LEU HB2 H 1.77 0.01 2 437 . 70 LEU HB3 H 1.53 0.01 2 438 . 70 LEU HG H 1.52 0.01 1 439 . 70 LEU HD1 H 0.81 0.01 2 440 . 70 LEU HD2 H 0.96 0.01 2 441 . 70 LEU N N 118.2 0.1 1 442 . 71 VAL H H 7.10 0.01 1 443 . 71 VAL HA H 3.35 0.01 1 444 . 71 VAL HB H 2.11 0.01 1 445 . 71 VAL HG1 H 0.82 0.01 2 446 . 71 VAL HG2 H 1.05 0.01 2 447 . 71 VAL N N 118.6 0.1 1 448 . 72 CYS H H 9.22 0.01 1 449 . 72 CYS HA H 4.06 0.01 1 450 . 72 CYS HB2 H 3.00 0.01 1 451 . 72 CYS HB3 H 2.82 0.01 1 452 . 72 CYS N N 115.4 0.1 1 453 . 73 SER H H 8.33 0.01 1 454 . 73 SER HA H 4.60 0.01 1 455 . 73 SER HB2 H 3.85 0.01 2 456 . 73 SER HB3 H 3.76 0.01 2 457 . 73 SER N N 117.7 0.1 1 458 . 74 MET H H 8.28 0.01 1 459 . 74 MET HA H 3.99 0.01 1 460 . 74 MET HB2 H 2.27 0.01 1 461 . 74 MET HB3 H 2.15 0.01 1 462 . 74 MET HG2 H 2.66 0.01 2 463 . 74 MET HG3 H 2.54 0.01 2 464 . 74 MET HE H 2.07 0.01 1 465 . 74 MET N N 125.5 0.1 1 466 . 75 LEU H H 7.28 0.01 1 467 . 75 LEU HA H 4.25 0.01 1 468 . 75 LEU HB2 H 1.75 0.01 2 469 . 75 LEU HB3 H 1.47 0.01 2 470 . 75 LEU HG H 1.74 0.01 1 471 . 75 LEU HD1 H 0.70 0.01 2 472 . 75 LEU HD2 H 0.90 0.01 2 473 . 75 LEU N N 114.7 0.1 1 474 . 76 HIS H H 7.68 0.01 1 475 . 76 HIS HA H 4.27 0.01 1 476 . 76 HIS HB2 H 3.51 0.01 2 477 . 76 HIS HB3 H 3.44 0.01 2 478 . 76 HIS HD1 H 7.19 0.01 1 479 . 76 HIS N N 111.3 0.1 1 480 . 77 LEU H H 7.87 0.01 1 481 . 77 LEU HA H 4.39 0.01 1 482 . 77 LEU HB2 H 1.79 0.01 1 483 . 77 LEU HB3 H 1.32 0.01 1 484 . 77 LEU HG H 1.20 0.01 1 485 . 77 LEU HD1 H 0.32 0.01 2 486 . 77 LEU HD2 H 0.57 0.01 2 487 . 77 LEU N N 116.7 0.1 1 488 . 78 CYS H H 6.91 0.01 1 489 . 78 CYS HA H 4.90 0.01 1 490 . 78 CYS HB2 H 3.17 0.01 1 491 . 78 CYS HB3 H 2.18 0.01 1 492 . 78 CYS N N 112.6 0.1 1 stop_ save_