data_27525 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Human T-cell immunoglobulin and mucin domain containing protein- 3 ; _BMRB_accession_number 27525 _BMRB_flat_file_name bmr27525.str _Entry_type original _Submission_date 2018-06-22 _Accession_date 2018-06-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Extra-cellular domain of human T cell inhibitory receptor mucin-like protein 3' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sun Zhen-Yu J. . 2 Gandhi Amit . . 3 Kim Walter . . 4 Huang Yu-Hwa . . 5 Kuchroo Vijay . . 6 Petsko Gregory . . 7 Wagner Gerhard . . 8 Blumberg Richard S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 77 "13C chemical shifts" 216 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-11-30 original BMRB . stop_ _Original_release_date 2018-06-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; High resolution X-ray and NMR structural study of human T-cell immunoglobulin and mucin domain containing protein-3 ; _Citation_status published _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 Gandhi Amit . . 2 Kim Walter . . 3 Sun Zhen-Yu J. . 4 Huang Yu-Hwa . . 5 Bonsor Daniel A. . 6 Sundberg Eric J. . 7 Wagner Gerhard . . 8 Kuchroo Vijay . . 9 Petsko Greg . . 10 Blumberg Richard S. . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 8 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17512 _Page_last 17512 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name hTIM3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hTIM3 $hTIM3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hTIM3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hTIM3 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; MVEYRAEVGQNAYLPCFYTP AAPGNLVPVCWGKGACPVFE CGNVVLRTDERDVNYWTSRY WLNGDFRKGDVSLTIENVTL ADSGIYCCRIQIPGIMNDEK FNLKLVIK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 23 MET 2 24 VAL 3 25 GLU 4 26 TYR 5 27 ARG 6 28 ALA 7 29 GLU 8 30 VAL 9 31 GLY 10 32 GLN 11 33 ASN 12 34 ALA 13 35 TYR 14 36 LEU 15 37 PRO 16 38 CYS 17 39 PHE 18 40 TYR 19 41 THR 20 42 PRO 21 43 ALA 22 44 ALA 23 45 PRO 24 46 GLY 25 47 ASN 26 48 LEU 27 49 VAL 28 50 PRO 29 51 VAL 30 52 CYS 31 53 TRP 32 54 GLY 33 55 LYS 34 56 GLY 35 57 ALA 36 58 CYS 37 59 PRO 38 60 VAL 39 61 PHE 40 62 GLU 41 63 CYS 42 64 GLY 43 65 ASN 44 66 VAL 45 67 VAL 46 68 LEU 47 69 ARG 48 70 THR 49 71 ASP 50 72 GLU 51 73 ARG 52 74 ASP 53 75 VAL 54 76 ASN 55 77 TYR 56 78 TRP 57 79 THR 58 80 SER 59 81 ARG 60 82 TYR 61 83 TRP 62 84 LEU 63 85 ASN 64 86 GLY 65 87 ASP 66 88 PHE 67 89 ARG 68 90 LYS 69 91 GLY 70 92 ASP 71 93 VAL 72 94 SER 73 95 LEU 74 96 THR 75 97 ILE 76 98 GLU 77 99 ASN 78 100 VAL 79 101 THR 80 102 LEU 81 103 ALA 82 104 ASP 83 105 SER 84 106 GLY 85 107 ILE 86 108 TYR 87 109 CYS 88 110 CYS 89 111 ARG 90 112 ILE 91 113 GLN 92 114 ILE 93 115 PRO 94 116 GLY 95 117 ILE 96 118 MET 97 119 ASN 98 120 ASP 99 121 GLU 100 122 LYS 101 123 PHE 102 124 ASN 103 125 LEU 104 126 LYS 105 127 LEU 106 128 VAL 107 129 ILE 108 130 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP Q8TDQ0 HAVCR2 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hTIM3 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 _Variant _Vector_name $hTIM3 'recombinant technology' . Escherichia coli BL21 DE3 pET21d stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'double-labeled hTIM3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hTIM3 0.85 mM '[U-100% 13C; U-100% 15N]' HEPES 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DD2 _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7 . 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 HNCA' '3D HN(CO)CA' '3D HNCO' '3D HN(CA)CO' '3D HNCACB' '3D HN(COCA)CB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name hTIM3 _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 25 3 GLU H H 8.070 0.000 1 2 25 3 GLU C C 174.800 0.000 1 3 25 3 GLU CA C 54.846 0.000 1 4 25 3 GLU CB C 32.562 0.000 1 5 25 3 GLU N N 124.548 0.000 1 6 26 4 TYR H H 9.331 0.000 1 7 26 4 TYR C C 174.173 0.000 1 8 26 4 TYR CA C 58.073 0.000 1 9 26 4 TYR CB C 40.943 0.000 1 10 26 4 TYR N N 125.485 0.000 1 11 27 5 ARG H H 8.793 0.000 1 12 27 5 ARG C C 176.037 0.000 1 13 27 5 ARG CA C 54.537 0.000 1 14 27 5 ARG CB C 34.002 0.000 1 15 27 5 ARG N N 121.110 0.000 1 16 28 6 ALA H H 8.336 0.000 1 17 28 6 ALA C C 174.636 0.000 1 18 28 6 ALA CA C 51.086 0.000 1 19 28 6 ALA CB C 23.002 0.000 1 20 28 6 ALA N N 122.360 0.000 1 21 29 7 GLU H H 8.050 0.000 1 22 29 7 GLU C C 175.663 0.000 1 23 29 7 GLU CA C 54.088 0.000 1 24 29 7 GLU CB C 31.907 0.000 1 25 29 7 GLU N N 119.298 0.000 1 26 30 8 VAL H H 8.254 0.000 1 27 30 8 VAL C C 177.608 0.000 1 28 30 8 VAL CA C 65.144 0.000 1 29 30 8 VAL CB C 31.906 0.000 1 30 30 8 VAL N N 119.673 0.000 1 31 31 9 GLY H H 9.140 0.000 1 32 31 9 GLY C C 174.790 0.000 1 33 31 9 GLY CA C 44.772 0.000 1 34 31 9 GLY N N 115.610 0.000 1 35 32 10 GLN H H 8.054 0.000 1 36 32 10 GLN C C 173.915 0.000 1 37 32 10 GLN CA C 54.267 0.000 1 38 32 10 GLN CB C 29.550 0.000 1 39 32 10 GLN N N 119.465 0.000 1 40 33 11 ASN H H 8.329 0.000 1 41 33 11 ASN C C 175.389 0.000 1 42 33 11 ASN CA C 51.563 0.000 1 43 33 11 ASN CB C 37.996 0.000 1 44 33 11 ASN N N 117.110 0.000 1 45 34 12 ALA H H 8.929 0.000 1 46 34 12 ALA C C 174.800 0.000 1 47 34 12 ALA CA C 50.384 0.000 1 48 34 12 ALA CB C 22.675 0.000 1 49 34 12 ALA N N 124.548 0.000 1 50 35 13 TYR H H 7.791 0.000 1 51 35 13 TYR C C 173.917 0.000 1 52 35 13 TYR CA C 56.333 0.000 1 53 35 13 TYR CB C 40.681 0.000 1 54 35 13 TYR N N 120.423 0.000 1 55 36 14 LEU H H 8.493 0.000 1 56 36 14 LEU C C 172.551 0.000 1 57 36 14 LEU CA C 49.739 0.000 1 58 36 14 LEU CB C 44.020 0.000 1 59 36 14 LEU N N 126.610 0.000 1 60 38 16 CYS H H 7.205 0.000 1 61 38 16 CYS C C 170.524 0.000 1 62 38 16 CYS CA C 55.604 0.000 1 63 38 16 CYS CB C 42.841 0.000 1 64 38 16 CYS N N 120.110 0.000 1 65 39 17 PHE H H 7.900 0.000 1 66 39 17 PHE C C 174.591 0.000 1 67 39 17 PHE CA C 56.053 0.000 1 68 39 17 PHE CB C 44.282 0.000 1 69 39 17 PHE N N 122.798 0.000 1 70 40 18 TYR H H 9.058 0.000 1 71 40 18 TYR C C 173.438 0.000 1 72 40 18 TYR CA C 55.912 0.000 1 73 40 18 TYR CB C 41.205 0.000 1 74 40 18 TYR N N 117.235 0.000 1 75 41 19 THR H H 8.847 0.000 1 76 41 19 THR C C 172.802 0.000 1 77 41 19 THR CA C 59.364 0.000 1 78 41 19 THR CB C 70.145 0.000 1 79 41 19 THR N N 117.923 0.000 1 80 46 24 GLY H H 8.890 0.000 1 81 46 24 GLY CA C 45.530 0.000 1 82 46 24 GLY N N 110.912 0.000 1 83 47 25 ASN H H 8.067 0.000 1 84 47 25 ASN CA C 52.517 0.000 1 85 47 25 ASN CB C 39.044 0.000 1 86 47 25 ASN N N 120.860 0.000 1 87 48 26 LEU H H 8.173 0.000 1 88 48 26 LEU C C 176.648 0.000 1 89 48 26 LEU CA C 54.453 0.000 1 90 48 26 LEU CB C 41.948 0.000 1 91 48 26 LEU N N 122.860 0.000 1 92 52 30 CYS C C 171.684 0.000 1 93 52 30 CYS CA C 54.557 0.000 1 94 52 30 CYS CB C 42.927 0.000 1 95 53 31 TRP H H 9.133 0.000 1 96 53 31 TRP CA C 55.985 0.000 1 97 53 31 TRP CB C 33.560 0.000 1 98 53 31 TRP N N 122.548 0.000 1 99 54 32 GLY H H 9.556 0.000 1 100 54 32 GLY C C 171.815 0.000 1 101 54 32 GLY CA C 44.688 0.000 1 102 54 32 GLY N N 110.423 0.000 1 103 55 33 LYS H H 8.176 0.000 1 104 55 33 LYS C C 176.275 0.000 1 105 55 33 LYS CA C 56.726 0.000 1 106 55 33 LYS CB C 33.740 0.000 1 107 55 33 LYS N N 120.042 0.000 1 108 56 34 GLY H H 8.515 0.000 1 109 56 34 GLY C C 171.413 0.000 1 110 56 34 GLY CA C 43.621 0.000 1 111 56 34 GLY N N 117.298 0.000 1 112 57 35 ALA H H 7.907 0.000 1 113 57 35 ALA C C 179.111 0.000 1 114 57 35 ALA CA C 51.816 0.000 1 115 57 35 ALA CB C 18.288 0.000 1 116 57 35 ALA N N 120.173 0.000 1 117 58 36 CYS H H 9.714 0.000 1 118 58 36 CYS C C 174.000 0.000 1 119 58 36 CYS CA C 52.153 0.000 1 120 58 36 CYS CB C 38.522 0.000 1 121 58 36 CYS N N 120.656 0.000 1 122 60 38 VAL H H 8.213 0.000 1 123 60 38 VAL C C 177.429 0.000 1 124 60 38 VAL CA C 66.896 0.000 1 125 60 38 VAL CB C 31.731 0.000 1 126 60 38 VAL N N 119.235 0.000 1 127 61 39 PHE H H 7.941 0.000 1 128 61 39 PHE C C 173.965 0.000 1 129 61 39 PHE CA C 56.642 0.000 1 130 61 39 PHE CB C 41.794 0.000 1 131 61 39 PHE N N 117.548 0.000 1 132 62 40 GLU H H 8.530 0.000 1 133 62 40 GLU C C 174.327 0.000 1 134 62 40 GLU CA C 57.867 0.000 1 135 62 40 GLU N N 117.239 0.000 1 136 63 41 CYS H H 8.207 0.000 1 137 63 41 CYS C C 173.580 0.000 1 138 63 41 CYS CA C 57.849 0.000 1 139 63 41 CYS CB C 42.841 0.000 1 140 63 41 CYS N N 114.673 0.000 1 141 64 42 GLY H H 7.927 0.000 1 142 64 42 GLY C C 173.505 0.000 1 143 64 42 GLY CA C 44.576 0.000 1 144 64 42 GLY N N 109.235 0.000 1 145 65 43 ASN H H 8.634 0.000 1 146 65 43 ASN C C 174.957 0.000 1 147 65 43 ASN CA C 53.257 0.000 1 148 65 43 ASN CB C 37.440 0.000 1 149 65 43 ASN N N 122.152 0.000 1 150 66 44 VAL H H 7.862 0.000 1 151 66 44 VAL CA C 63.999 0.000 1 152 66 44 VAL CB C 32.984 0.000 1 153 66 44 VAL N N 122.346 0.000 1 154 85 63 ASN H H 8.868 0.000 1 155 85 63 ASN C C 176.374 0.000 1 156 85 63 ASN CA C 53.752 0.000 1 157 85 63 ASN CB C 40.532 0.000 1 158 85 63 ASN N N 120.548 0.000 1 159 86 64 GLY H H 9.270 0.000 1 160 86 64 GLY C C 173.452 0.000 1 161 86 64 GLY CA C 43.959 0.000 1 162 86 64 GLY N N 112.673 0.000 1 163 87 65 ASP H H 9.065 0.000 1 164 87 65 ASP C C 177.475 0.000 1 165 87 65 ASP CA C 52.601 0.000 1 166 87 65 ASP CB C 38.782 0.000 1 167 87 65 ASP N N 117.985 0.000 1 168 88 66 PHE H H 8.098 0.000 1 169 88 66 PHE C C 178.585 0.000 1 170 88 66 PHE CA C 59.420 0.000 1 171 88 66 PHE CB C 38.847 0.000 1 172 88 66 PHE N N 127.048 0.000 1 173 89 67 ARG H H 7.982 0.000 1 174 89 67 ARG C C 176.178 0.000 1 175 89 67 ARG CA C 58.045 0.000 1 176 89 67 ARG CB C 28.371 0.000 1 177 89 67 ARG N N 122.923 0.000 1 178 90 68 LYS H H 7.389 0.000 1 179 90 68 LYS C C 176.498 0.000 1 180 90 68 LYS CA C 55.183 0.000 1 181 90 68 LYS CB C 33.020 0.000 1 182 90 68 LYS N N 116.298 0.000 1 183 91 69 GLY H H 7.239 0.000 1 184 91 69 GLY C C 172.048 0.000 1 185 91 69 GLY CA C 44.716 0.000 1 186 91 69 GLY N N 106.048 0.000 1 187 92 70 ASP H H 7.225 0.000 1 188 92 70 ASP C C 176.452 0.000 1 189 92 70 ASP CA C 53.106 0.000 1 190 92 70 ASP CB C 39.699 0.000 1 191 92 70 ASP N N 116.798 0.000 1 192 93 71 VAL H H 7.968 0.000 1 193 93 71 VAL C C 174.039 0.000 1 194 93 71 VAL CA C 58.747 0.000 1 195 93 71 VAL CB C 29.288 0.000 1 196 93 71 VAL N N 118.985 0.000 1 197 94 72 SER H H 7.968 0.000 1 198 94 72 SER C C 174.114 0.000 1 199 94 72 SER CA C 60.430 0.000 1 200 94 72 SER CB C 63.204 0.000 1 201 94 72 SER N N 116.423 0.000 1 202 95 73 LEU H H 8.506 0.000 1 203 95 73 LEU C C 175.656 0.000 1 204 95 73 LEU CA C 54.173 0.000 1 205 95 73 LEU CB C 44.478 0.000 1 206 95 73 LEU N N 130.048 0.000 1 207 96 74 THR H H 8.663 0.000 1 208 96 74 THR C C 173.321 0.000 1 209 96 74 THR CA C 61.553 0.000 1 210 96 74 THR CB C 70.472 0.000 1 211 96 74 THR N N 121.423 0.000 1 212 97 75 ILE H H 7.941 0.000 1 213 97 75 ILE C C 175.530 0.000 1 214 97 75 ILE CA C 59.701 0.000 1 215 97 75 ILE CB C 39.437 0.000 1 216 97 75 ILE N N 124.048 0.000 1 217 98 76 GLU H H 8.898 0.000 1 218 98 76 GLU C C 176.206 0.000 1 219 98 76 GLU CA C 55.940 0.000 1 220 98 76 GLU CB C 31.645 0.000 1 221 98 76 GLU N N 126.949 0.000 1 222 99 77 ASN H H 8.098 0.000 1 223 99 77 ASN C C 174.798 0.000 1 224 99 77 ASN CA C 53.247 0.000 1 225 99 77 ASN CB C 36.883 0.000 1 226 99 77 ASN N N 119.673 0.000 1 227 100 78 VAL H H 8.418 0.000 1 228 100 78 VAL C C 177.474 0.000 1 229 100 78 VAL CA C 62.394 0.000 1 230 100 78 VAL CB C 33.609 0.000 1 231 100 78 VAL N N 111.673 0.000 1 232 101 79 THR H H 9.167 0.000 1 233 101 79 THR C C 175.492 0.000 1 234 101 79 THR CA C 59.616 0.000 1 235 101 79 THR CB C 72.633 0.000 1 236 101 79 THR N N 112.610 0.000 1 237 102 80 LEU H H 8.834 0.000 1 238 102 80 LEU C C 179.395 0.000 1 239 102 80 LEU CA C 58.606 0.000 1 240 102 80 LEU CB C 41.466 0.000 1 241 102 80 LEU N N 120.048 0.000 1 242 103 81 ALA H H 7.821 0.000 1 243 103 81 ALA C C 178.131 0.000 1 244 103 81 ALA CA C 53.754 0.000 1 245 103 81 ALA CB C 18.524 0.000 1 246 103 81 ALA N N 119.616 0.000 1 247 104 82 ASP H H 7.941 0.000 1 248 104 82 ASP C C 176.726 0.000 1 249 104 82 ASP CA C 55.660 0.000 1 250 104 82 ASP CB C 41.532 0.000 1 251 104 82 ASP N N 114.298 0.000 1 252 105 83 SER H H 7.682 0.000 1 253 105 83 SER C C 173.345 0.000 1 254 105 83 SER CA C 59.981 0.000 1 255 105 83 SER CB C 64.383 0.000 1 256 105 83 SER N N 117.548 0.000 1 257 106 84 GLY H H 9.065 0.000 1 258 106 84 GLY C C 171.201 0.000 1 259 106 84 GLY CA C 44.492 0.000 1 260 106 84 GLY N N 111.298 0.000 1 261 107 85 ILE H H 8.179 0.000 1 262 107 85 ILE C C 175.663 0.000 1 263 107 85 ILE CA C 60.318 0.000 1 264 107 85 ILE CB C 39.306 0.000 1 265 107 85 ILE N N 120.423 0.000 1 266 108 86 TYR H H 9.876 0.000 1 267 108 86 TYR C C 172.801 0.000 1 268 108 86 TYR CA C 57.624 0.000 1 269 108 86 TYR CB C 42.841 0.000 1 270 108 86 TYR N N 127.235 0.000 1 271 109 87 CYS H H 9.113 0.000 1 272 109 87 CYS C C 173.124 0.000 1 273 109 87 CYS CA C 54.351 0.000 1 274 109 87 CYS CB C 44.528 0.000 1 275 109 87 CYS N N 120.360 0.000 1 276 110 88 CYS H H 8.838 0.000 1 277 110 88 CYS CA C 53.430 0.000 1 278 110 88 CYS CB C 44.859 0.000 1 279 110 88 CYS N N 128.590 0.000 1 280 111 89 ARG H H 8.772 0.000 1 281 111 89 ARG C C 173.994 0.000 1 282 111 89 ARG CA C 54.369 0.000 1 283 111 89 ARG CB C 33.908 0.000 1 284 111 89 ARG N N 127.360 0.000 1 285 112 90 ILE H H 8.892 0.000 1 286 112 90 ILE C C 176.265 0.000 1 287 112 90 ILE CA C 60.337 0.000 1 288 112 90 ILE CB C 39.203 0.000 1 289 112 90 ILE N N 127.081 0.000 1 290 113 91 GLN H H 8.296 0.000 1 291 113 91 GLN C C 174.538 0.000 1 292 113 91 GLN CA C 55.206 0.000 1 293 113 91 GLN CB C 28.652 0.000 1 294 113 91 GLN N N 128.613 0.000 1 295 114 92 ILE H H 7.733 0.000 1 296 114 92 ILE CA C 58.849 0.000 1 297 114 92 ILE CB C 38.846 0.000 1 298 114 92 ILE N N 125.388 0.000 1 299 116 94 GLY H H 8.561 0.000 1 300 116 94 GLY C C 174.327 0.000 1 301 116 94 GLY CA C 45.221 0.000 1 302 116 94 GLY N N 110.548 0.000 1 303 117 95 ILE H H 7.832 0.000 1 304 117 95 ILE C C 176.157 0.000 1 305 117 95 ILE CA C 60.795 0.000 1 306 117 95 ILE CB C 38.455 0.000 1 307 117 95 ILE N N 119.923 0.000 1 308 118 96 MET H H 8.581 0.000 1 309 118 96 MET C C 175.997 0.000 1 310 118 96 MET CA C 56.502 0.000 1 311 118 96 MET CB C 31.449 0.000 1 312 118 96 MET N N 122.548 0.000 1 313 119 97 ASN H H 8.247 0.000 1 314 119 97 ASN C C 173.949 0.000 1 315 119 97 ASN CA C 52.994 0.000 1 316 119 97 ASN CB C 39.306 0.000 1 317 119 97 ASN N N 117.698 0.000 1 318 120 98 ASP H H 8.245 0.000 1 319 120 98 ASP CA C 54.762 0.000 1 320 120 98 ASP CB C 41.076 0.000 1 321 120 98 ASP N N 120.003 0.000 1 322 121 99 GLU H H 8.118 0.000 1 323 121 99 GLU C C 174.458 0.000 1 324 121 99 GLU CA C 55.997 0.000 1 325 121 99 GLU CB C 31.049 0.000 1 326 121 99 GLU N N 121.048 0.000 1 327 122 100 LYS H H 7.873 0.000 1 328 122 100 LYS C C 174.196 0.000 1 329 122 100 LYS CA C 54.790 0.000 1 330 122 100 LYS CB C 34.700 0.000 1 331 122 100 LYS N N 122.110 0.000 1 332 123 101 PHE H H 9.016 0.000 1 333 123 101 PHE CA C 57.289 0.000 1 334 123 101 PHE CB C 41.662 0.000 1 335 123 101 PHE N N 122.042 0.000 1 336 124 102 ASN H H 8.466 0.000 1 337 124 102 ASN C C 175.086 0.000 1 338 124 102 ASN CA C 52.461 0.000 1 339 124 102 ASN CB C 41.205 0.000 1 340 124 102 ASN N N 120.610 0.000 1 341 125 103 LEU H H 9.801 0.000 1 342 125 103 LEU C C 174.604 0.000 1 343 125 103 LEU CA C 54.425 0.000 1 344 125 103 LEU CB C 45.770 0.000 1 345 125 103 LEU N N 126.048 0.000 1 346 126 104 LYS H H 8.943 0.000 1 347 126 104 LYS C C 173.234 0.000 1 348 126 104 LYS CA C 55.716 0.000 1 349 126 104 LYS CB C 34.919 0.000 1 350 126 104 LYS N N 123.485 0.000 1 351 127 105 LEU H H 9.474 0.000 1 352 127 105 LEU C C 175.810 0.000 1 353 127 105 LEU CA C 53.499 0.000 1 354 127 105 LEU CB C 44.413 0.000 1 355 127 105 LEU N N 129.485 0.000 1 356 128 106 VAL H H 9.426 0.000 1 357 128 106 VAL C C 173.800 0.000 1 358 128 106 VAL CA C 62.142 0.000 1 359 128 106 VAL CB C 34.133 0.000 1 360 128 106 VAL N N 130.173 0.000 1 361 129 107 ILE H H 7.920 0.000 1 362 129 107 ILE C C 174.469 0.000 1 363 129 107 ILE CA C 58.129 0.000 1 364 129 107 ILE CB C 38.389 0.000 1 365 129 107 ILE N N 127.173 0.000 1 366 130 108 LYS H H 8.091 0.000 1 367 130 108 LYS C C 179.983 0.000 1 368 130 108 LYS CA C 57.147 0.000 1 369 130 108 LYS CB C 35.312 0.000 1 370 130 108 LYS N N 131.548 0.000 1 stop_ save_