data_18704 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; human Siglec5 Carbohydrate Recognition Domain Chemical Shifts ; _BMRB_accession_number 18704 _BMRB_flat_file_name bmr18704.str _Entry_type original _Submission_date 2012-09-06 _Accession_date 2012-09-06 _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 Barb Adam W. . 2 Prestegard James H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 110 "13C chemical shifts" 330 "15N chemical shifts" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-09-07 original author . stop_ _Original_release_date 2012-09-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR chemical shift mapping of refolded human sialic-acid-binding immunoglobulin-like lectin 5 binding to complex carbohydrates' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Barb Adam W. . 2 Wang Xu . . 3 Prestegard James H. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Siglec5 CRD' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Siglec5 $Siglec5 stop_ _System_molecular_weight 16507 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Siglec5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Siglec5 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'sialic acid binding lectin' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 143 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH PVYELQVQKSVTVQEGLAVL VPCSFSYPWRSWYSSPPLYV YWFRDGEIPYYAEVVATNNP DRRVKPETQGRFRLLGDVQK KNCSLSIGDARMEDTGSYFF RVERGRDVKYSYQQNKLNLE VTA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 LEU 15 VAL 16 PRO 17 ARG 18 GLY 19 SER 20 HIS 21 PRO 22 VAL 23 TYR 24 GLU 25 LEU 26 GLN 27 VAL 28 GLN 29 LYS 30 SER 31 VAL 32 THR 33 VAL 34 GLN 35 GLU 36 GLY 37 LEU 38 ALA 39 VAL 40 LEU 41 VAL 42 PRO 43 CYS 44 SER 45 PHE 46 SER 47 TYR 48 PRO 49 TRP 50 ARG 51 SER 52 TRP 53 TYR 54 SER 55 SER 56 PRO 57 PRO 58 LEU 59 TYR 60 VAL 61 TYR 62 TRP 63 PHE 64 ARG 65 ASP 66 GLY 67 GLU 68 ILE 69 PRO 70 TYR 71 TYR 72 ALA 73 GLU 74 VAL 75 VAL 76 ALA 77 THR 78 ASN 79 ASN 80 PRO 81 ASP 82 ARG 83 ARG 84 VAL 85 LYS 86 PRO 87 GLU 88 THR 89 GLN 90 GLY 91 ARG 92 PHE 93 ARG 94 LEU 95 LEU 96 GLY 97 ASP 98 VAL 99 GLN 100 LYS 101 LYS 102 ASN 103 CYS 104 SER 105 LEU 106 SER 107 ILE 108 GLY 109 ASP 110 ALA 111 ARG 112 MET 113 GLU 114 ASP 115 THR 116 GLY 117 SER 118 TYR 119 PHE 120 PHE 121 ARG 122 VAL 123 GLU 124 ARG 125 GLY 126 ARG 127 ASP 128 VAL 129 LYS 130 TYR 131 SER 132 TYR 133 GLN 134 GLN 135 ASN 136 LYS 137 LEU 138 ASN 139 LEU 140 GLU 141 VAL 142 THR 143 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 2ZG1 "Crystal Structure Of Two N-Terminal Domains Of Siglec-5 In Complex With 6'-Sialyllactose" 85.31 214 99.18 99.18 7.25e-83 PDB 2ZG2 "Crystal Structure Of Two N-Terminal Domains Of Native Siglec-5" 85.31 216 99.18 99.18 7.73e-83 PDB 2ZG3 "Crystal Structure Of Two N-terminal Domains Of Native Siglec-5 In Complex With 3'-sialyllactose" 85.31 214 99.18 99.18 7.25e-83 DBJ BAG60544 "unnamed protein product [Homo sapiens]" 86.71 396 98.39 98.39 7.55e-82 GB AAB70703 "OB binding protein-2 [Homo sapiens]" 86.71 551 98.39 98.39 1.93e-80 GB AAD50978 "sialic acid binding Ig-like lectin-5 [Homo sapiens]" 86.71 551 98.39 98.39 2.61e-80 GB AAF87846 "SIGLEC5 [Homo sapiens]" 86.71 551 98.39 98.39 1.93e-80 GB AAH29896 "Sialic acid binding Ig-like lectin 5 [Homo sapiens]" 86.71 551 98.39 98.39 1.78e-80 GB AAK77223 "sialic acid binding Ig-like lectin 5 [Homo sapiens]" 86.71 551 98.39 98.39 1.93e-80 REF NP_001092082 "sialic acid-binding Ig-like lectin 14 precursor [Homo sapiens]" 86.71 396 98.39 98.39 7.55e-82 REF NP_003821 "sialic acid-binding Ig-like lectin 5 precursor [Homo sapiens]" 86.71 551 98.39 98.39 1.93e-80 REF XP_006723021 "PREDICTED: sialic acid-binding Ig-like lectin 14 isoform X2 [Homo sapiens]" 86.71 252 98.39 98.39 2.50e-83 REF XP_011524598 "PREDICTED: sialic acid-binding Ig-like lectin 14 isoform X1 [Homo sapiens]" 86.71 383 98.39 98.39 4.35e-82 REF XP_011524599 "PREDICTED: sialic acid-binding Ig-like lectin 14 isoform X1 [Homo sapiens]" 86.71 383 98.39 98.39 4.35e-82 SP O15389 "RecName: Full=Sialic acid-binding Ig-like lectin 5; Short=Siglec-5; AltName: Full=CD33 antigen-like 2; AltName: Full=Obesity-bi" 86.71 551 98.39 98.39 1.93e-80 SP Q08ET2 "RecName: Full=Sialic acid-binding Ig-like lectin 14; Short=Siglec-14; Flags: Precursor" 86.71 396 98.39 98.39 7.55e-82 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Siglec5 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 _Details $Siglec5 'recombinant technology' . Escherichia coli 'BL21* DE3' pet28b 'refolded from inclusion bodies' 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Siglec5 . mM 0.2 0.4 '[U-99% 13C; U-99% 15N]' Arg 50 mM . . 'natural abundance' Glu 50 mM . . 'natural abundance' NaCl 150 mM . . 'natural abundance' imidazole 10 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Siglec5 0.2 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' Arg 50 mM 'natural abundance' Glu 50 mM 'natural abundance' NaCl 150 mM 'natural abundance' imidazole 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VXRS _Field_strength 900 _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(COCA)CB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '50 mM Arg, 50 mM Glu, 150 mM NaCl, 10 mM imidazole' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 260 . mM pH 6.5 . pH pressure 1 . atm temperature 273 . 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 HNCO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D HN(COCA)CB' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Siglec5 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET C C 178.2371 0.1 1 2 2 2 GLY H H 8.6542 0.05 1 3 2 2 GLY C C 174.1457 0.1 1 4 2 2 GLY CA C 45.15 0.1 1 5 2 2 GLY N N 110.6748 0.1 1 6 3 3 SER H H 8.2674 0.05 1 7 3 3 SER C C 174.7 0.1 1 8 3 3 SER CA C 58.74 0.1 1 9 3 3 SER CB C 66.1 0.5 1 10 3 3 SER N N 115.6886 0.1 1 11 4 4 SER H H 8.49 0.05 1 12 4 4 SER C C 174.1473 0.1 1 13 4 4 SER CA C 58.74 0.1 1 14 4 4 SER CB C 66.03 0.5 1 15 4 4 SER N N 118.32 0.1 1 16 5 5 HIS H H 8.4291 0.05 1 17 5 5 HIS C C 175.0927 0.1 1 18 5 5 HIS CA C 56.11 0.1 1 19 5 5 HIS CB C 28.94 0.5 1 20 5 5 HIS N N 121.3694 0.1 1 21 6 6 HIS H H 8.3728 0.05 1 22 6 6 HIS C C 175.0644 0.1 1 23 6 6 HIS CA C 56.37 0.1 1 24 6 6 HIS CB C 28.94 0.5 1 25 6 6 HIS N N 121.2223 0.1 1 26 7 7 HIS H H 8.3017 0.05 1 27 7 7 HIS CA C 56.23 0.1 1 28 7 7 HIS CB C 29.02 0.5 1 29 7 7 HIS N N 120.99 0.1 1 30 12 12 SER C C 174.9827 0.1 1 31 12 12 SER CA C 58.76 0.1 1 32 12 12 SER CB C 66.18 0.5 1 33 13 13 GLY H H 8.4066 0.05 1 34 13 13 GLY C C 173.8155 0.1 1 35 13 13 GLY CA C 45.22 0.1 1 36 13 13 GLY N N 110.6202 0.1 1 37 14 14 LEU H H 8.0799 0.05 1 38 14 14 LEU CA C 55.1 0.1 1 39 14 14 LEU CB C 41.45 0.5 1 40 14 14 LEU N N 121.5205 0.1 1 41 15 15 VAL H H 7.8522 0.05 1 42 15 15 VAL CA C 59.04 0.1 1 43 15 15 VAL CB C 32.62 0.5 1 44 15 15 VAL N N 119.2292 0.1 1 45 16 16 PRO C C 176.8678 0.1 1 46 16 16 PRO CA C 63.07 0.1 1 47 16 16 PRO CB C 30.32 0.5 1 48 17 17 ARG H H 8.5528 0.05 1 49 17 17 ARG C C 177.0198 0.1 1 50 17 17 ARG CA C 56.49 0.1 1 51 17 17 ARG CB C 28.8 0.5 1 52 17 17 ARG N N 122.2421 0.1 1 53 18 18 GLY H H 8.5422 0.05 1 54 18 18 GLY CA C 45.34 0.1 1 55 18 18 GLY N N 110.5882 0.1 1 56 21 21 PRO C C 176.1949 0.1 1 57 21 21 PRO CA C 62.92 0.1 1 58 21 21 PRO CB C 30.32 0.5 1 59 22 22 VAL H H 8.0112 0.05 1 60 22 22 VAL C C 175.7235 0.1 1 61 22 22 VAL CA C 61.3 0.1 1 62 22 22 VAL CB C 31.63 0.5 1 63 22 22 VAL N N 116.9208 0.1 1 64 23 23 TYR H H 7.9818 0.05 1 65 23 23 TYR C C 175.8402 0.1 1 66 23 23 TYR CA C 58.24 0.1 1 67 23 23 TYR CB C 38.23 0.5 1 68 23 23 TYR N N 120.2552 0.1 1 69 24 24 GLU H H 8.3358 0.05 1 70 24 24 GLU C C 173.0599 0.1 1 71 24 24 GLU CA C 55.57 0.1 1 72 24 24 GLU CB C 32.55 0.5 1 73 24 24 GLU N N 123.6076 0.1 1 74 25 25 LEU H H 8.7651 0.05 1 75 25 25 LEU C C 175.056 0.1 1 76 25 25 LEU CA C 54.66 0.1 1 77 25 25 LEU CB C 45.45 0.5 1 78 25 25 LEU N N 127.2602 0.1 1 79 26 26 GLN H H 9.0624 0.05 1 80 26 26 GLN C C 173.28 0.1 1 81 26 26 GLN CA C 54.77 0.1 1 82 26 26 GLN CB C 27.02 0.5 1 83 26 26 GLN N N 125.8916 0.1 1 84 27 27 VAL H H 8.1938 0.05 1 85 27 27 VAL C C 172.7108 0.1 1 86 27 27 VAL CA C 60.42 0.1 1 87 27 27 VAL CB C 33.32 0.5 1 88 27 27 VAL N N 124.6171 0.1 1 89 28 28 GLN H H 8.7163 0.05 1 90 28 28 GLN C C 173.2569 0.1 1 91 28 28 GLN CA C 56.09 0.1 1 92 28 28 GLN CB C 27.94 0.5 1 93 28 28 GLN N N 127.8186 0.1 1 94 29 29 LYS H H 8.0827 0.05 1 95 29 29 LYS C C 178.031 0.1 1 96 29 29 LYS CA C 58.33 0.1 1 97 29 29 LYS CB C 31.7 0.5 1 98 29 29 LYS N N 118.0434 0.1 1 99 30 30 SER H H 7.8225 0.05 1 100 30 30 SER C C 173.2706 0.1 1 101 30 30 SER CA C 56.46 0.1 1 102 30 30 SER CB C 67.48 0.5 1 103 30 30 SER N N 111.2943 0.1 1 104 31 31 VAL H H 8.7778 0.05 1 105 31 31 VAL C C 173.0021 0.1 1 106 31 31 VAL CA C 60.91 0.1 1 107 31 31 VAL CB C 34.24 0.5 1 108 31 31 VAL N N 126.2599 0.1 1 109 32 32 THR H H 8.3808 0.05 1 110 32 32 THR C C 172.4906 0.1 1 111 32 32 THR CA C 59.9 0.1 1 112 32 32 THR CB C 73.63 0.5 1 113 32 32 THR N N 122.7773 0.1 1 114 33 33 VAL H H 8.5853 0.05 1 115 33 33 VAL C C 171.3551 0.1 1 116 33 33 VAL CA C 59.27 0.1 1 117 33 33 VAL CB C 33.24 0.5 1 118 33 33 VAL N N 124.4706 0.1 1 119 34 34 GLN H H 7.9558 0.05 1 120 34 34 GLN C C 175.2748 0.1 1 121 34 34 GLN CA C 55.31 0.1 1 122 34 34 GLN CB C 27.94 0.5 1 123 34 34 GLN N N 126.8168 0.1 1 124 35 35 GLU H H 8.8271 0.05 1 125 35 35 GLU C C 176.7282 0.1 1 126 35 35 GLU CA C 58.1 0.1 1 127 35 35 GLU CB C 27.72 0.5 1 128 35 35 GLU N N 123.6322 0.1 1 129 36 36 GLY H H 9.8623 0.05 1 130 36 36 GLY C C 174.5066 0.1 1 131 36 36 GLY CA C 44.77 0.1 1 132 36 36 GLY N N 114.7544 0.1 1 133 37 37 LEU H H 8.0967 0.05 1 134 37 37 LEU C C 173.6405 0.1 1 135 37 37 LEU CA C 54.05 0.1 1 136 37 37 LEU CB C 40.46 0.5 1 137 37 37 LEU N N 122.9566 0.1 1 138 38 38 ALA H H 7.4527 0.05 1 139 38 38 ALA C C 177.7215 0.1 1 140 38 38 ALA CA C 49.85 0.1 1 141 38 38 ALA CB C 19.8 0.5 1 142 38 38 ALA N N 117.8063 0.1 1 143 39 39 VAL H H 8.9083 0.05 1 144 39 39 VAL C C 171.1513 0.1 1 145 39 39 VAL CA C 60.25 0.1 1 146 39 39 VAL CB C 33.94 0.5 1 147 39 39 VAL N N 118.3668 0.1 1 148 40 40 LEU H H 8.1898 0.05 1 149 40 40 LEU C C 175.582 0.1 1 150 40 40 LEU CA C 53.53 0.1 1 151 40 40 LEU CB C 42.61 0.5 1 152 40 40 LEU N N 128.5528 0.1 1 153 41 41 VAL H H 9.1739 0.05 1 154 41 41 VAL CA C 59.36 0.1 1 155 41 41 VAL CB C 30.94 0.5 1 156 41 41 VAL N N 127.875 0.1 1 157 42 42 PRO C C 176.525 0.1 1 158 42 42 PRO CA C 62.21 0.1 1 159 42 42 PRO CB C 30.48 0.5 1 160 43 43 CYS H H 8.0968 0.05 1 161 43 43 CYS C C 174.505 0.1 1 162 43 43 CYS CA C 55.69 0.1 1 163 43 43 CYS CB C 40.15 0.5 1 164 43 43 CYS N N 123.5012 0.1 1 165 44 44 SER H H 8.8556 0.05 1 166 44 44 SER C C 172.2466 0.1 1 167 44 44 SER CA C 57.87 0.1 1 168 44 44 SER CB C 68.64 0.5 1 169 44 44 SER N N 127.0602 0.1 1 170 45 45 PHE H H 8.334 0.05 1 171 45 45 PHE C C 173.4646 0.1 1 172 45 45 PHE CA C 55.51 0.1 1 173 45 45 PHE CB C 42 0.5 1 174 45 45 PHE N N 119.2508 0.1 1 175 46 46 SER H H 9.3751 0.05 1 176 46 46 SER C C 173.2888 0.1 1 177 46 46 SER CA C 57.09 0.1 1 178 46 46 SER CB C 68.8 0.5 1 179 46 46 SER N N 113.837 0.1 1 180 47 47 TYR H H 8.0249 0.05 1 181 47 47 TYR CA C 54.88 0.1 1 182 47 47 TYR CB C 38.31 0.5 1 183 47 47 TYR N N 124.0384 0.1 1 184 57 57 PRO C C 175.0222 0.1 1 185 57 57 PRO CA C 62.67 0.1 1 186 57 57 PRO CB C 29.71 0.5 1 187 58 58 LEU H H 7.961 0.05 1 188 58 58 LEU C C 174.8353 0.1 1 189 58 58 LEU CA C 54.08 0.1 1 190 58 58 LEU CB C 41.76 0.5 1 191 58 58 LEU N N 122.9225 0.1 1 192 59 59 TYR H H 9.0645 0.05 1 193 59 59 TYR C C 173.5614 0.1 1 194 59 59 TYR CA C 54.51 0.1 1 195 59 59 TYR CB C 40.23 0.5 1 196 59 59 TYR N N 128.8564 0.1 1 197 60 60 VAL H H 8.5843 0.05 1 198 60 60 VAL C C 175.0002 0.1 1 199 60 60 VAL CA C 56.8 0.1 1 200 60 60 VAL CB C 32.24 0.5 1 201 60 60 VAL N N 111.7052 0.1 1 202 61 61 TYR H H 8.0812 0.05 1 203 61 61 TYR C C 174.2862 0.1 1 204 61 61 TYR CA C 56.1 0.1 1 205 61 61 TYR CB C 44 0.5 1 206 61 61 TYR N N 117.5346 0.1 1 207 62 62 TRP H H 9.026 0.05 1 208 62 62 TRP C C 174.2525 0.1 1 209 62 62 TRP CA C 57.46 0.1 1 210 62 62 TRP CB C 31.24 0.5 1 211 62 62 TRP N N 119.8051 0.1 1 212 63 63 PHE H H 8.4096 0.05 1 213 63 63 PHE C C 175.445 0.1 1 214 63 63 PHE CB C 32.63 0.5 1 215 63 63 PHE N N 127.4601 0.1 1 216 64 64 ARG H H 8.543 0.05 1 217 64 64 ARG C C 176.4121 0.1 1 218 64 64 ARG CA C 55.6 0.1 1 219 64 64 ARG CB C 30.71 0.5 1 220 64 64 ARG N N 126.9897 0.1 1 221 65 65 ASP H H 9.0814 0.05 1 222 65 65 ASP C C 177.1917 0.1 1 223 65 65 ASP CA C 55.83 0.1 1 224 65 65 ASP CB C 41.15 0.5 1 225 65 65 ASP N N 128.4559 0.1 1 226 66 66 GLY H H 8.5305 0.05 1 227 66 66 GLY C C 174.1093 0.1 1 228 66 66 GLY CA C 44.22 0.1 1 229 66 66 GLY N N 109.2509 0.1 1 230 67 67 GLU H H 8.9354 0.05 1 231 67 67 GLU C C 176.851 0.1 1 232 67 67 GLU CA C 58.44 0.1 1 233 67 67 GLU CB C 28.02 0.5 1 234 67 67 GLU N N 120.2341 0.1 1 235 68 68 ILE H H 7.6425 0.05 1 236 68 68 ILE CA C 58.15 0.1 1 237 68 68 ILE CB C 37.85 0.5 1 238 68 68 ILE N N 115.8294 0.1 1 239 69 69 PRO C C 177.1719 0.1 1 240 69 69 PRO CA C 64.91 0.1 1 241 69 69 PRO CB C 29.71 0.5 1 242 70 70 TYR H H 7.8692 0.05 1 243 70 70 TYR C C 175.3964 0.1 1 244 70 70 TYR CA C 59.39 0.1 1 245 70 70 TYR CB C 35.62 0.5 1 246 70 70 TYR N N 114.8034 0.1 1 247 71 71 TYR H H 7.7938 0.05 1 248 71 71 TYR C C 174.794 0.1 1 249 71 71 TYR CA C 57.1 0.1 1 250 71 71 TYR CB C 38.54 0.5 1 251 71 71 TYR N N 118.0034 0.1 1 252 72 72 ALA H H 7.7396 0.05 1 253 72 72 ALA C C 176.5428 0.1 1 254 72 72 ALA CA C 52.64 0.1 1 255 72 72 ALA CB C 18.04 0.5 1 256 72 72 ALA N N 125.8173 0.1 1 257 73 73 GLU H H 8.4061 0.05 1 258 73 73 GLU C C 175.1977 0.1 1 259 73 73 GLU CA C 54.71 0.1 1 260 73 73 GLU CB C 32.16 0.5 1 261 73 73 GLU N N 120.0714 0.1 1 262 74 74 VAL H H 8.7693 0.05 1 263 74 74 VAL C C 175.5278 0.1 1 264 74 74 VAL CA C 63.27 0.1 1 265 74 74 VAL CB C 30.24 0.5 1 266 74 74 VAL N N 125.3235 0.1 1 267 75 75 VAL H H 9.1528 0.05 1 268 75 75 VAL C C 175.2489 0.1 1 269 75 75 VAL CA C 63.44 0.1 1 270 75 75 VAL CB C 30.48 0.5 1 271 75 75 VAL N N 117.9552 0.1 1 272 76 76 ALA H H 7.5926 0.05 1 273 76 76 ALA C C 174.7777 0.1 1 274 76 76 ALA CA C 52.24 0.1 1 275 76 76 ALA CB C 18.8 0.5 1 276 76 76 ALA N N 120.529 0.1 1 277 77 77 THR H H 9.1772 0.05 1 278 77 77 THR C C 170.5802 0.1 1 279 77 77 THR CA C 60.1 0.1 1 280 77 77 THR CB C 70.63 0.5 1 281 77 77 THR N N 115.969 0.1 1 282 78 78 ASN H H 7.7569 0.05 1 283 78 78 ASN C C 174.9801 0.1 1 284 78 78 ASN CA C 52.7 0.1 1 285 78 78 ASN CB C 37.47 0.5 1 286 78 78 ASN N N 123.1611 0.1 1 287 79 79 ASN H H 8.8516 0.05 1 288 79 79 ASN CA C 50.28 0.1 1 289 79 79 ASN CB C 37.7 0.5 1 290 79 79 ASN N N 123.9361 0.1 1 291 89 89 GLN C C 176.6532 0.1 1 292 90 90 GLY H H 8.2686 0.05 1 293 90 90 GLY C C 172.3476 0.1 1 294 90 90 GLY CA C 44.46 0.1 1 295 90 90 GLY N N 108.446 0.1 1 296 91 91 ARG H H 8.3064 0.05 1 297 91 91 ARG C C 175.5092 0.1 1 298 91 91 ARG CA C 54.71 0.1 1 299 91 91 ARG CB C 29.17 0.5 1 300 91 91 ARG N N 121.9775 0.1 1 301 92 92 PHE H H 8.2948 0.05 1 302 92 92 PHE CA C 60.04 0.1 1 303 92 92 PHE CB C 37.77 0.5 1 304 92 92 PHE N N 124.2811 0.1 1 305 93 93 ARG C C 175.0206 0.1 1 306 94 94 LEU H H 8.7418 0.05 1 307 94 94 LEU C C 176.5153 0.1 1 308 94 94 LEU CA C 54.68 0.1 1 309 94 94 LEU CB C 40.23 0.5 1 310 94 94 LEU N N 124.7608 0.1 1 311 95 95 LEU H H 8.1354 0.05 1 312 95 95 LEU C C 177.2311 0.1 1 313 95 95 LEU CA C 54.62 0.1 1 314 95 95 LEU CB C 43.22 0.5 1 315 95 95 LEU N N 124.6596 0.1 1 316 96 96 GLY H H 8.6627 0.05 1 317 96 96 GLY C C 172.4239 0.1 1 318 96 96 GLY CA C 44.17 0.1 1 319 96 96 GLY N N 108.8927 0.1 1 320 97 97 ASP H H 8.4462 0.05 1 321 97 97 ASP C C 178.2377 0.1 1 322 97 97 ASP CA C 52.84 0.1 1 323 97 97 ASP CB C 40.3 0.5 1 324 97 97 ASP N N 118.2951 0.1 1 325 98 98 VAL H H 8.6842 0.05 1 326 98 98 VAL C C 178.0164 0.1 1 327 98 98 VAL CA C 64.44 0.1 1 328 98 98 VAL CB C 29.63 0.5 1 329 98 98 VAL N N 125.052 0.1 1 330 99 99 GLN H H 8.5897 0.05 1 331 99 99 GLN C C 176.8734 0.1 1 332 99 99 GLN CA C 57.21 0.1 1 333 99 99 GLN CB C 25.26 0.5 1 334 99 99 GLN N N 117.6262 0.1 1 335 100 100 LYS H H 7.6617 0.05 1 336 100 100 LYS C C 175.8484 0.1 1 337 100 100 LYS CA C 54.71 0.1 1 338 100 100 LYS CB C 29.94 0.5 1 339 100 100 LYS N N 119.9417 0.1 1 340 101 101 LYS H H 7.6604 0.05 1 341 101 101 LYS C C 174.118 0.1 1 342 101 101 LYS CA C 58.33 0.1 1 343 101 101 LYS CB C 26.1 0.5 1 344 101 101 LYS N N 111.2848 0.1 1 345 102 102 ASN H H 7.3001 0.05 1 346 102 102 ASN C C 174.893 0.1 1 347 102 102 ASN CA C 53.3 0.1 1 348 102 102 ASN CB C 39.15 0.5 1 349 102 102 ASN N N 116.5061 0.1 1 350 103 103 CYS H H 8.2119 0.05 1 351 103 103 CYS C C 173.5443 0.1 1 352 103 103 CYS CA C 53.62 0.1 1 353 103 103 CYS CB C 44.83 0.5 1 354 103 103 CYS N N 119.7741 0.1 1 355 104 104 SER H H 8.6886 0.05 1 356 104 104 SER C C 171.7976 0.1 1 357 104 104 SER CA C 61.4 0.1 1 358 104 104 SER CB C 65.72 0.5 1 359 104 104 SER N N 118.0499 0.1 1 360 105 105 LEU H H 8.0379 0.05 1 361 105 105 LEU C C 174.1611 0.1 1 362 105 105 LEU CA C 52.9 0.1 1 363 105 105 LEU CB C 45.14 0.5 1 364 105 105 LEU N N 126.1778 0.1 1 365 106 106 SER H H 9.0384 0.05 1 366 106 106 SER C C 173.167 0.1 1 367 106 106 SER CA C 56.37 0.1 1 368 106 106 SER CB C 66.18 0.5 1 369 106 106 SER N N 120.8482 0.1 1 370 107 107 ILE H H 8.5435 0.05 1 371 107 107 ILE C C 174.9399 0.1 1 372 107 107 ILE CA C 60.62 0.1 1 373 107 107 ILE CB C 38.31 0.5 1 374 107 107 ILE N N 127.5862 0.1 1 375 108 108 GLY H H 8.3054 0.05 1 376 108 108 GLY C C 171.8121 0.1 1 377 108 108 GLY CA C 43.76 0.1 1 378 108 108 GLY N N 113.4672 0.1 1 379 109 109 ASP H H 7.5665 0.05 1 380 109 109 ASP C C 174.9745 0.1 1 381 109 109 ASP CA C 53.82 0.1 1 382 109 109 ASP CB C 39.69 0.5 1 383 109 109 ASP N N 117.2884 0.1 1 384 110 110 ALA H H 8.1392 0.05 1 385 110 110 ALA C C 177.7483 0.1 1 386 110 110 ALA CA C 53.9 0.1 1 387 110 110 ALA CB C 16.35 0.5 1 388 110 110 ALA N N 119.3862 0.1 1 389 111 111 ARG H H 9.1278 0.05 1 390 111 111 ARG C C 177.7658 0.1 1 391 111 111 ARG CA C 53.3 0.1 1 392 111 111 ARG CB C 31.09 0.5 1 393 111 111 ARG N N 122.1432 0.1 1 394 112 112 MET H H 9.5692 0.05 1 395 112 112 MET C C 179.6806 0.1 1 396 112 112 MET CA C 58.56 0.1 1 397 112 112 MET CB C 28.94 0.5 1 398 112 112 MET N N 123.1844 0.1 1 399 113 113 GLU H H 9.252 0.05 1 400 113 113 GLU C C 176.4296 0.1 1 401 113 113 GLU CA C 58.56 0.1 1 402 113 113 GLU CB C 26.1 0.5 1 403 113 113 GLU N N 116.2788 0.1 1 404 114 114 ASP H H 8.4808 0.05 1 405 114 114 ASP C C 177.6746 0.1 1 406 114 114 ASP CA C 55.63 0.1 1 407 114 114 ASP CB C 40.3 0.5 1 408 114 114 ASP N N 119.1746 0.1 1 409 115 115 THR H H 7.6793 0.05 1 410 115 115 THR C C 174.215 0.1 1 411 115 115 THR CA C 64.44 0.1 1 412 115 115 THR CB C 72.71 0.5 1 413 115 115 THR N N 119.5674 0.1 1 414 116 116 GLY H H 9.07 0.05 1 415 116 116 GLY C C 170.5212 0.1 1 416 116 116 GLY CA C 45.23 0.1 1 417 116 116 GLY N N 115.4157 0.1 1 418 117 117 SER H H 8.6087 0.05 1 419 117 117 SER C C 171.8605 0.1 1 420 117 117 SER CA C 56.86 0.1 1 421 117 117 SER CB C 67.64 0.5 1 422 117 117 SER N N 114.8732 0.1 1 423 118 118 TYR H H 9.6596 0.05 1 424 118 118 TYR C C 175.471 0.1 1 425 118 118 TYR CA C 56.49 0.1 1 426 118 118 TYR CB C 41.69 0.5 1 427 118 118 TYR N N 123.6554 0.1 1 428 119 119 PHE H H 9.3195 0.05 1 429 119 119 PHE C C 171.3632 0.1 1 430 119 119 PHE CA C 55.63 0.1 1 431 119 119 PHE CB C 42.91 0.5 1 432 119 119 PHE N N 115.5784 0.1 1 433 120 120 PHE H H 9.2186 0.05 1 434 120 120 PHE C C 173.1421 0.1 1 435 120 120 PHE CA C 55.28 0.1 1 436 120 120 PHE CB C 40.92 0.5 1 437 120 120 PHE N N 125.8817 0.1 1 438 121 121 ARG H H 8.6339 0.05 1 439 121 121 ARG C C 172.7505 0.1 1 440 121 121 ARG CA C 54.08 0.1 1 441 121 121 ARG CB C 33.7 0.5 1 442 121 121 ARG N N 119.5274 0.1 1 443 122 122 VAL H H 8.6761 0.05 1 444 122 122 VAL C C 173.0169 0.1 1 445 122 122 VAL CA C 58.42 0.1 1 446 122 122 VAL CB C 34.01 0.5 1 447 122 122 VAL N N 120.8235 0.1 1 448 123 123 GLU H H 9.1141 0.05 1 449 123 123 GLU C C 174.5524 0.1 1 450 123 123 GLU CA C 54.48 0.1 1 451 123 123 GLU CB C 32.47 0.5 1 452 123 123 GLU N N 123.5745 0.1 1 453 124 124 ARG H H 9.1749 0.05 1 454 124 124 ARG C C 175.1692 0.1 1 455 124 124 ARG CA C 56.98 0.1 1 456 124 124 ARG CB C 29.4 0.5 1 457 124 124 ARG N N 122.5559 0.1 1 458 125 125 GLY H H 9.2842 0.05 1 459 125 125 GLY C C 173.5581 0.1 1 460 125 125 GLY CA C 45.45 0.1 1 461 125 125 GLY N N 114.6237 0.1 1 462 126 126 ARG H H 8.7926 0.05 1 463 126 126 ARG C C 177.8748 0.1 1 464 126 126 ARG CA C 57.78 0.1 1 465 126 126 ARG CB C 29.25 0.5 1 466 126 126 ARG N N 120.149 0.1 1 467 127 127 ASP H H 8.54 0.05 1 468 127 127 ASP C C 176.2654 0.1 1 469 127 127 ASP CA C 55.74 0.1 1 470 127 127 ASP CB C 42.23 0.5 1 471 127 127 ASP N N 114.7871 0.1 1 472 128 128 VAL H H 7.2503 0.05 1 473 128 128 VAL C C 174.6285 0.1 1 474 128 128 VAL CA C 62.5 0.1 1 475 128 128 VAL CB C 30.86 0.5 1 476 128 128 VAL N N 120.8391 0.1 1 477 129 129 LYS H H 8.4546 0.05 1 478 129 129 LYS C C 174.7722 0.1 1 479 129 129 LYS CA C 55.54 0.1 1 480 129 129 LYS CB C 32.25 0.5 1 481 129 129 LYS N N 128.0595 0.1 1 482 130 130 TYR H H 8.9342 0.05 1 483 130 130 TYR C C 173.8001 0.1 1 484 130 130 TYR CA C 59.02 0.1 1 485 130 130 TYR CB C 42.84 0.5 1 486 130 130 TYR N N 125.095 0.1 1 487 131 131 SER H H 8.0413 0.05 1 488 131 131 SER C C 173.1892 0.1 1 489 131 131 SER CA C 56.49 0.1 1 490 131 131 SER CB C 66.33 0.5 1 491 131 131 SER N N 124.3156 0.1 1 492 132 132 TYR H H 9.464 0.05 1 493 132 132 TYR C C 179.2299 0.1 1 494 132 132 TYR CA C 57.24 0.1 1 495 132 132 TYR CB C 34.86 0.5 1 496 132 132 TYR N N 126.2653 0.1 1 497 133 133 GLN H H 7.821 0.05 1 498 133 133 GLN C C 175.9872 0.1 1 499 133 133 GLN CA C 58.01 0.1 1 500 133 133 GLN CB C 26.56 0.5 1 501 133 133 GLN N N 121.1771 0.1 1 502 134 134 GLN H H 8.8172 0.05 1 503 134 134 GLN C C 175.6238 0.1 1 504 134 134 GLN CA C 56.12 0.1 1 505 134 134 GLN CB C 26.49 0.5 1 506 134 134 GLN N N 116.2261 0.1 1 507 135 135 ASN H H 7.3678 0.05 1 508 135 135 ASN C C 172.9012 0.1 1 509 135 135 ASN CA C 53.07 0.1 1 510 135 135 ASN CB C 41.38 0.5 1 511 135 135 ASN N N 120.7892 0.1 1 512 136 136 LYS H H 8.0486 0.05 1 513 136 136 LYS C C 175.9055 0.1 1 514 136 136 LYS CA C 57.67 0.1 1 515 136 136 LYS CB C 32 0.5 1 516 136 136 LYS N N 117.8083 0.1 1 517 137 137 LEU H H 9.2183 0.05 1 518 137 137 LEU C C 175.1752 0.1 1 519 137 137 LEU CA C 53.71 0.1 1 520 137 137 LEU CB C 45.07 0.5 1 521 137 137 LEU N N 123.4566 0.1 1 522 138 138 ASN H H 8.7507 0.05 1 523 138 138 ASN C C 172.7765 0.1 1 524 138 138 ASN CA C 53.07 0.1 1 525 138 138 ASN CB C 39.23 0.5 1 526 138 138 ASN N N 125.8606 0.1 1 527 139 139 LEU H H 9.2247 0.05 1 528 139 139 LEU C C 175.5769 0.1 1 529 139 139 LEU CA C 53.56 0.1 1 530 139 139 LEU CB C 44.68 0.5 1 531 139 139 LEU N N 127.5123 0.1 1 532 140 140 GLU H H 9.1093 0.05 1 533 140 140 GLU C C 173.2578 0.1 1 534 140 140 GLU CA C 55.57 0.1 1 535 140 140 GLU CB C 30.48 0.5 1 536 140 140 GLU N N 129.8149 0.1 1 537 141 141 VAL H H 8.0088 0.05 1 538 141 141 VAL C C 176.2839 0.1 1 539 141 141 VAL CA C 60.25 0.1 1 540 141 141 VAL CB C 30.47 0.5 1 541 141 141 VAL N N 127.4582 0.1 1 542 142 142 THR H H 8.7139 0.05 1 543 142 142 THR C C 172.9225 0.1 1 544 142 142 THR CA C 59.73 0.1 1 545 142 142 THR CB C 73.94 0.5 1 546 142 142 THR N N 118.5161 0.1 1 547 143 143 ALA H H 8.2524 0.05 1 548 143 143 ALA CA C 54.25 0.1 1 549 143 143 ALA CB C 16.58 0.5 1 550 143 143 ALA N N 128.0454 0.1 1 stop_ save_