data_17833 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Skint1 IgV ; _BMRB_accession_number 17833 _BMRB_flat_file_name bmr17833.str _Entry_type original _Submission_date 2011-08-05 _Accession_date 2011-08-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR chemical shift data for domain 1 of Skint 1' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Salim Mahboob . . 2 Knowles Timothy J. . 3 Willcox Carrie . . 4 Mohammed Fiyaz . . 5 Woodard Martin . . 6 Overduin Michael . . 7 Hayday Adrian C. . 8 Willcox Benjamin E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 531 "13C chemical shifts" 424 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-02-29 original BMRB . stop_ _Original_release_date 2016-02-29 save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Characterisation of a putative receptor binding surface on Skint-1, a critical determinant of dendritic epidermal T cell selection ; _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 Salim Mahboob . . 2 Knowles Timothy J. . 3 Willcox Carrie . . 4 Mohammed Fiyaz . . 5 Woodard Martin . . 6 Overduin Michael . . 7 Hayday Adrian C. . 8 Willcox Benjamin E. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _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 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Skint1 IgV' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Skint1 IgV' $Skint1_IgV stop_ _System_molecular_weight 13500 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Skint1_IgV _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Skint1_IgV _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'selecting gene for a DETC gamma delta T cell subset' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 238 _Mol_residue_sequence ; MSSEPFIVNGLEGPVLASLG GNLELSCQLSPPQQAQHMEI RWFRNLYTEPVHLYRDGKDM FGEIISKYVERTELLKDGIG EGKVTLRIFNVTVDDDGSYH CVFKDGDFYEEHITEVKITM SSEPFIVNGLEGPVLASLGG NLELSCQLSPPQQAQHMEIR WFRNLYTEPVHLYRDGKDMF GEIISKYVERTELLKDGIGE GKVTLRIFNVTVDDDGSYHC VFKDGDFYEEHITEVKIT ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 SER 4 GLU 5 PRO 6 PHE 7 ILE 8 VAL 9 ASN 10 GLY 11 LEU 12 GLU 13 GLY 14 PRO 15 VAL 16 LEU 17 ALA 18 SER 19 LEU 20 GLY 21 GLY 22 ASN 23 LEU 24 GLU 25 LEU 26 SER 27 CYS 28 GLN 29 LEU 30 SER 31 PRO 32 PRO 33 GLN 34 GLN 35 ALA 36 GLN 37 HIS 38 MET 39 GLU 40 ILE 41 ARG 42 TRP 43 PHE 44 ARG 45 ASN 46 LEU 47 TYR 48 THR 49 GLU 50 PRO 51 VAL 52 HIS 53 LEU 54 TYR 55 ARG 56 ASP 57 GLY 58 LYS 59 ASP 60 MET 61 PHE 62 GLY 63 GLU 64 ILE 65 ILE 66 SER 67 LYS 68 TYR 69 VAL 70 GLU 71 ARG 72 THR 73 GLU 74 LEU 75 LEU 76 LYS 77 ASP 78 GLY 79 ILE 80 GLY 81 GLU 82 GLY 83 LYS 84 VAL 85 THR 86 LEU 87 ARG 88 ILE 89 PHE 90 ASN 91 VAL 92 THR 93 VAL 94 ASP 95 ASP 96 ASP 97 GLY 98 SER 99 TYR 100 HIS 101 CYS 102 VAL 103 PHE 104 LYS 105 ASP 106 GLY 107 ASP 108 PHE 109 TYR 110 GLU 111 GLU 112 HIS 113 ILE 114 THR 115 GLU 116 VAL 117 LYS 118 ILE 119 THR 120 MET 121 SER 122 SER 123 GLU 124 PRO 125 PHE 126 ILE 127 VAL 128 ASN 129 GLY 130 LEU 131 GLU 132 GLY 133 PRO 134 VAL 135 LEU 136 ALA 137 SER 138 LEU 139 GLY 140 GLY 141 ASN 142 LEU 143 GLU 144 LEU 145 SER 146 CYS 147 GLN 148 LEU 149 SER 150 PRO 151 PRO 152 GLN 153 GLN 154 ALA 155 GLN 156 HIS 157 MET 158 GLU 159 ILE 160 ARG 161 TRP 162 PHE 163 ARG 164 ASN 165 LEU 166 TYR 167 THR 168 GLU 169 PRO 170 VAL 171 HIS 172 LEU 173 TYR 174 ARG 175 ASP 176 GLY 177 LYS 178 ASP 179 MET 180 PHE 181 GLY 182 GLU 183 ILE 184 ILE 185 SER 186 LYS 187 TYR 188 VAL 189 GLU 190 ARG 191 THR 192 GLU 193 LEU 194 LEU 195 LYS 196 ASP 197 GLY 198 ILE 199 GLY 200 GLU 201 GLY 202 LYS 203 VAL 204 THR 205 LEU 206 ARG 207 ILE 208 PHE 209 ASN 210 VAL 211 THR 212 VAL 213 ASP 214 ASP 215 ASP 216 GLY 217 SER 218 TYR 219 HIS 220 CYS 221 VAL 222 PHE 223 LYS 224 ASP 225 GLY 226 ASP 227 PHE 228 TYR 229 GLU 230 GLU 231 HIS 232 ILE 233 THR 234 GLU 235 VAL 236 LYS 237 ILE 238 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Skint1_IgV Mouse 10090 Eukaryota Metazoa Mus musculus 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 $Skint1_IgV 'recombinant technology' . Escherichia coli BL21(DE3) pET23a 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 $Skint1_IgV 1.4 mM '[U-100% 13C; U-100% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)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 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 cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 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 HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CA)CO' '2D 1H-1H TOCSY' '3D C(CO)NH' '3D H(CCO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Skint1 IgV' _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 177.248 0.000 1 2 1 1 MET CA C 54.967 0.000 1 3 2 2 SER H H 8.322 0.001 1 4 2 2 SER HA H 4.467 0.009 1 5 2 2 SER HB2 H 3.878 0.005 2 6 2 2 SER HB3 H 3.874 0.006 2 7 2 2 SER C C 174.909 0.007 1 8 2 2 SER CA C 58.542 0.175 1 9 2 2 SER CB C 63.724 0.089 1 10 2 2 SER N N 121.595 0.034 1 11 3 3 SER H H 8.412 0.002 1 12 3 3 SER HA H 4.449 0.011 1 13 3 3 SER HB2 H 3.872 0.007 2 14 3 3 SER HB3 H 3.876 0.006 2 15 3 3 SER C C 174.003 0.007 1 16 3 3 SER CA C 58.376 0.062 1 17 3 3 SER CB C 63.727 0.151 1 18 3 3 SER N N 117.871 0.052 1 19 4 4 GLU H H 8.319 0.004 1 20 4 4 GLU HA H 4.391 0.003 1 21 4 4 GLU HB2 H 1.937 0.009 2 22 4 4 GLU HB3 H 1.792 0.008 2 23 4 4 GLU HG2 H 2.256 0.003 2 24 4 4 GLU HG3 H 2.258 0.003 2 25 4 4 GLU C C 174.525 0.000 1 26 4 4 GLU CA C 54.364 0.161 1 27 4 4 GLU CB C 29.769 0.132 1 28 4 4 GLU N N 122.851 0.058 1 29 5 5 PRO HA H 3.620 0.010 1 30 5 5 PRO HB2 H 1.988 0.012 2 31 5 5 PRO HB3 H 1.725 0.010 2 32 5 5 PRO HG2 H 1.578 0.011 2 33 5 5 PRO HG3 H 1.640 0.008 2 34 5 5 PRO HD2 H 3.338 0.006 2 35 5 5 PRO HD3 H 2.729 0.007 2 36 5 5 PRO C C 175.903 0.000 1 37 5 5 PRO CA C 64.034 0.119 1 38 5 5 PRO CB C 32.267 0.229 1 39 5 5 PRO CG C 27.456 0.106 1 40 5 5 PRO CD C 50.076 0.121 1 41 6 6 PHE H H 6.322 0.008 1 42 6 6 PHE HA H 5.231 0.009 1 43 6 6 PHE HB2 H 3.090 0.006 2 44 6 6 PHE HB3 H 3.039 0.008 2 45 6 6 PHE C C 174.105 0.003 1 46 6 6 PHE CA C 55.349 0.124 1 47 6 6 PHE CB C 41.341 0.117 1 48 6 6 PHE N N 113.734 0.094 1 49 7 7 ILE H H 8.579 0.002 1 50 7 7 ILE HA H 4.453 0.007 1 51 7 7 ILE HB H 1.992 0.005 1 52 7 7 ILE HG12 H 1.305 0.008 2 53 7 7 ILE HG13 H 1.162 0.005 2 54 7 7 ILE HG2 H 0.960 0.004 2 55 7 7 ILE HD1 H 0.883 0.006 2 56 7 7 ILE C C 174.389 0.163 1 57 7 7 ILE CA C 60.165 0.130 1 58 7 7 ILE CB C 41.419 0.160 1 59 7 7 ILE CG1 C 26.900 0.138 1 60 7 7 ILE CG2 C 18.602 0.173 1 61 7 7 ILE CD1 C 14.039 0.191 1 62 7 7 ILE N N 113.260 0.095 1 63 8 8 VAL H H 8.712 0.004 1 64 8 8 VAL HA H 4.213 0.010 1 65 8 8 VAL HB H 1.698 0.008 1 66 8 8 VAL HG1 H 0.867 0.006 2 67 8 8 VAL HG2 H 0.766 0.008 2 68 8 8 VAL C C 174.534 0.006 1 69 8 8 VAL CA C 61.631 0.097 1 70 8 8 VAL CB C 33.524 0.150 1 71 8 8 VAL CG1 C 24.456 0.109 2 72 8 8 VAL CG2 C 22.224 0.179 2 73 8 8 VAL N N 121.854 0.070 1 74 9 9 ASN H H 8.944 0.005 1 75 9 9 ASN HA H 4.958 0.007 1 76 9 9 ASN HB2 H 2.729 0.004 2 77 9 9 ASN HB3 H 2.422 0.005 2 78 9 9 ASN C C 174.237 0.005 1 79 9 9 ASN CA C 50.909 0.124 1 80 9 9 ASN CB C 41.923 0.124 1 81 9 9 ASN N N 125.365 0.060 1 82 10 10 GLY H H 7.380 0.003 1 83 10 10 GLY HA2 H 3.849 0.008 2 84 10 10 GLY HA3 H 3.846 0.009 2 85 10 10 GLY C C 172.289 0.008 1 86 10 10 GLY CA C 46.166 0.095 1 87 10 10 GLY N N 104.395 0.050 1 88 11 11 LEU H H 8.418 0.005 1 89 11 11 LEU HA H 4.388 0.009 1 90 11 11 LEU HB2 H 1.818 0.008 2 91 11 11 LEU HB3 H 1.534 0.007 2 92 11 11 LEU HD1 H 1.094 0.004 2 93 11 11 LEU HD2 H 0.926 0.009 2 94 11 11 LEU C C 178.758 0.006 1 95 11 11 LEU CA C 55.116 0.186 1 96 11 11 LEU CB C 42.149 0.170 1 97 11 11 LEU CD1 C 26.077 0.160 2 98 11 11 LEU CD2 C 22.784 0.109 2 99 11 11 LEU N N 120.589 0.077 1 100 12 12 GLU H H 9.012 0.017 1 101 12 12 GLU HA H 4.519 0.011 1 102 12 12 GLU HB2 H 2.182 0.013 2 103 12 12 GLU HB3 H 2.160 0.012 2 104 12 12 GLU HG2 H 2.507 0.005 2 105 12 12 GLU HG3 H 2.508 0.005 2 106 12 12 GLU C C 178.192 0.003 1 107 12 12 GLU CA C 58.017 0.135 1 108 12 12 GLU CB C 30.181 0.138 1 109 12 12 GLU CG C 36.403 0.101 1 110 12 12 GLU N N 124.889 0.111 1 111 13 13 GLY H H 8.479 0.005 1 112 13 13 GLY HA2 H 4.341 0.002 2 113 13 13 GLY HA3 H 3.817 0.009 2 114 13 13 GLY C C 178.141 0.000 1 115 13 13 GLY CA C 44.275 0.128 1 116 13 13 GLY N N 108.016 0.058 1 117 14 14 PRO HA H 4.688 0.007 1 118 14 14 PRO HB2 H 2.147 0.007 2 119 14 14 PRO HB3 H 1.754 0.006 2 120 14 14 PRO HG2 H 1.895 0.007 2 121 14 14 PRO HG3 H 1.978 0.010 2 122 14 14 PRO HD2 H 3.624 0.010 2 123 14 14 PRO HD3 H 3.607 0.016 2 124 14 14 PRO C C 176.194 0.006 1 125 14 14 PRO CA C 61.796 0.067 1 126 14 14 PRO CB C 34.094 0.152 1 127 14 14 PRO CG C 25.295 0.161 1 128 14 14 PRO CD C 50.517 0.180 1 129 15 15 VAL H H 9.380 0.007 1 130 15 15 VAL HA H 4.107 0.005 1 131 15 15 VAL HB H 1.981 0.006 1 132 15 15 VAL HG1 H 0.990 0.009 2 133 15 15 VAL HG2 H 0.916 0.007 2 134 15 15 VAL C C 174.272 0.005 1 135 15 15 VAL CA C 62.649 0.128 1 136 15 15 VAL CB C 33.057 0.163 1 137 15 15 VAL CG1 C 22.496 0.154 2 138 15 15 VAL CG2 C 21.097 0.247 2 139 15 15 VAL N N 128.238 0.041 1 140 16 16 LEU H H 8.451 0.002 1 141 16 16 LEU HA H 5.293 0.004 1 142 16 16 LEU HB2 H 1.690 0.005 2 143 16 16 LEU HB3 H 1.464 0.004 2 144 16 16 LEU HG H 1.696 0.005 1 145 16 16 LEU HD1 H 0.891 0.007 2 146 16 16 LEU HD2 H 0.801 0.005 2 147 16 16 LEU C C 176.975 0.000 1 148 16 16 LEU CA C 53.910 0.134 1 149 16 16 LEU CB C 42.106 0.194 1 150 16 16 LEU CG C 27.777 0.192 1 151 16 16 LEU CD1 C 25.035 0.187 2 152 16 16 LEU CD2 C 23.859 0.184 2 153 16 16 LEU N N 128.168 0.048 1 154 17 17 ALA H H 8.542 0.003 1 155 17 17 ALA HA H 4.714 0.007 1 156 17 17 ALA HB H 1.235 0.005 1 157 17 17 ALA C C 175.281 0.002 1 158 17 17 ALA CA C 50.578 0.119 1 159 17 17 ALA CB C 22.707 0.112 1 160 17 17 ALA N N 125.626 0.044 1 161 18 18 SER H H 8.387 0.002 1 162 18 18 SER HA H 5.019 0.015 1 163 18 18 SER HB2 H 3.824 0.004 2 164 18 18 SER HB3 H 3.618 0.006 2 165 18 18 SER C C 174.152 0.003 1 166 18 18 SER CA C 57.171 0.060 1 167 18 18 SER CB C 64.891 0.254 1 168 18 18 SER N N 116.146 0.052 1 169 19 19 LEU H H 8.518 0.005 1 170 19 19 LEU HA H 3.693 0.008 1 171 19 19 LEU HB2 H 1.558 0.006 2 172 19 19 LEU HB3 H 1.558 0.006 2 173 19 19 LEU HG H 1.613 0.007 1 174 19 19 LEU HD1 H 0.957 0.006 2 175 19 19 LEU HD2 H 0.864 0.010 2 176 19 19 LEU C C 178.516 0.006 1 177 19 19 LEU CA C 57.008 0.104 1 178 19 19 LEU CB C 42.157 0.162 1 179 19 19 LEU CG C 26.867 0.198 1 180 19 19 LEU CD1 C 25.180 0.292 2 181 19 19 LEU CD2 C 25.077 0.158 2 182 19 19 LEU N N 124.665 0.050 1 183 20 20 GLY H H 9.215 0.004 1 184 20 20 GLY HA2 H 4.267 0.003 2 185 20 20 GLY HA3 H 3.899 0.007 2 186 20 20 GLY C C 174.719 0.019 1 187 20 20 GLY CA C 45.403 0.123 1 188 20 20 GLY N N 115.680 0.038 1 189 21 21 GLY H H 8.304 0.005 1 190 21 21 GLY HA2 H 4.420 0.004 2 191 21 21 GLY HA3 H 3.733 0.003 2 192 21 21 GLY C C 171.409 0.000 1 193 21 21 GLY CA C 44.012 0.112 1 194 21 21 GLY N N 109.827 0.065 1 195 22 22 ASN H H 8.390 0.003 1 196 22 22 ASN HA H 5.645 0.005 1 197 22 22 ASN HB2 H 2.661 0.003 2 198 22 22 ASN HB3 H 2.383 0.005 2 199 22 22 ASN C C 174.815 0.008 1 200 22 22 ASN CA C 51.313 0.119 1 201 22 22 ASN CB C 40.066 0.186 1 202 22 22 ASN N N 115.634 0.039 1 203 23 23 LEU H H 8.910 0.002 1 204 23 23 LEU HA H 4.532 0.009 1 205 23 23 LEU HB2 H 1.249 0.150 2 206 23 23 LEU HB3 H 1.104 0.017 2 207 23 23 LEU HD1 H 0.663 0.005 2 208 23 23 LEU HD2 H 0.517 0.008 2 209 23 23 LEU C C 174.204 0.005 1 210 23 23 LEU CA C 53.560 0.129 1 211 23 23 LEU CB C 46.604 0.175 1 212 23 23 LEU CD1 C 24.106 0.161 2 213 23 23 LEU CD2 C 26.841 0.195 2 214 23 23 LEU N N 124.244 0.049 1 215 24 24 GLU H H 8.160 0.005 1 216 24 24 GLU HA H 5.182 0.006 1 217 24 24 GLU HB2 H 1.725 0.007 2 218 24 24 GLU HB3 H 1.565 0.008 2 219 24 24 GLU HG2 H 2.052 0.008 2 220 24 24 GLU HG3 H 1.802 0.010 2 221 24 24 GLU C C 174.817 0.001 1 222 24 24 GLU CA C 54.680 0.120 1 223 24 24 GLU CB C 32.012 0.172 1 224 24 24 GLU CG C 37.136 0.266 1 225 24 24 GLU N N 123.928 0.048 1 226 25 25 LEU H H 8.724 0.003 1 227 25 25 LEU C C 174.922 0.046 1 228 25 25 LEU CA C 53.058 0.070 1 229 25 25 LEU CB C 46.764 0.137 1 230 25 25 LEU N N 122.855 0.044 1 231 26 26 SER H H 7.880 0.006 1 232 26 26 SER HA H 5.729 0.006 1 233 26 26 SER HB2 H 3.820 0.006 2 234 26 26 SER HB3 H 3.695 0.007 2 235 26 26 SER C C 173.745 0.007 1 236 26 26 SER CA C 57.254 0.143 1 237 26 26 SER CB C 65.942 0.203 1 238 26 26 SER N N 114.270 0.077 1 239 27 27 CYS H H 8.752 0.003 1 240 27 27 CYS HA H 5.270 0.011 1 241 27 27 CYS HB2 H 3.075 0.007 2 242 27 27 CYS HB3 H 3.078 0.009 2 243 27 27 CYS C C 172.439 0.019 1 244 27 27 CYS CA C 55.149 0.117 1 245 27 27 CYS CB C 50.611 0.167 1 246 27 27 CYS N N 120.011 0.040 1 247 28 28 GLN H H 8.917 0.008 1 248 28 28 GLN HA H 5.560 0.009 1 249 28 28 GLN HB2 H 1.998 0.013 2 250 28 28 GLN HB3 H 1.897 0.007 2 251 28 28 GLN HG2 H 2.161 0.005 2 252 28 28 GLN HG3 H 1.979 0.006 2 253 28 28 GLN C C 174.037 0.003 1 254 28 28 GLN CA C 53.649 0.100 1 255 28 28 GLN CB C 31.930 0.225 1 256 28 28 GLN CG C 32.974 0.175 1 257 28 28 GLN N N 117.609 0.035 1 258 29 29 LEU H H 8.013 0.006 1 259 29 29 LEU HA H 4.388 0.011 1 260 29 29 LEU HB2 H 1.440 0.007 2 261 29 29 LEU HB3 H 0.909 0.006 2 262 29 29 LEU HG H 1.067 0.007 1 263 29 29 LEU HD1 H -0.594 0.007 2 264 29 29 LEU HD2 H 0.179 0.005 2 265 29 29 LEU C C 177.793 0.009 1 266 29 29 LEU CA C 54.621 0.153 1 267 29 29 LEU CB C 44.537 0.179 1 268 29 29 LEU CG C 25.523 0.188 1 269 29 29 LEU CD1 C 23.008 0.189 2 270 29 29 LEU CD2 C 26.250 0.150 2 271 29 29 LEU N N 122.252 0.081 1 272 30 30 SER H H 8.525 0.004 1 273 30 30 SER HA H 4.485 0.005 1 274 30 30 SER HB2 H 3.625 0.005 2 275 30 30 SER HB3 H 3.487 0.005 2 276 30 30 SER C C 173.157 0.000 1 277 30 30 SER CA C 54.859 0.166 1 278 30 30 SER CB C 64.722 0.146 1 279 30 30 SER N N 114.995 0.050 1 280 31 31 PRO HA H 4.116 0.001 1 281 31 31 PRO HB2 H 2.333 0.005 2 282 31 31 PRO HB3 H 2.050 0.007 2 283 31 31 PRO HG2 H 1.993 0.003 2 284 31 31 PRO HG3 H 1.993 0.005 2 285 31 31 PRO HD2 H 3.410 0.004 2 286 31 31 PRO HD3 H 3.324 0.001 2 287 31 31 PRO CA C 64.105 0.059 1 288 31 31 PRO CB C 31.709 0.027 1 289 31 31 PRO CG C 26.456 0.038 1 290 31 31 PRO CD C 48.945 0.045 1 291 32 32 PRO HA H 4.066 0.007 1 292 32 32 PRO HB2 H 2.483 0.011 2 293 32 32 PRO HB3 H 1.952 0.009 2 294 32 32 PRO HG2 H 2.067 0.011 2 295 32 32 PRO HG3 H 2.137 0.007 2 296 32 32 PRO HD2 H 3.881 0.007 2 297 32 32 PRO HD3 H 3.645 0.007 2 298 32 32 PRO C C 176.211 0.004 1 299 32 32 PRO CA C 64.321 0.126 1 300 32 32 PRO CB C 32.196 0.149 1 301 32 32 PRO CG C 27.879 0.234 1 302 32 32 PRO CD C 50.603 0.141 1 303 33 33 GLN H H 6.800 0.004 1 304 33 33 GLN HA H 4.561 0.012 1 305 33 33 GLN HB2 H 2.188 0.019 2 306 33 33 GLN HB3 H 2.197 0.010 2 307 33 33 GLN HG2 H 2.083 0.011 2 308 33 33 GLN HG3 H 2.264 0.006 2 309 33 33 GLN C C 172.169 0.001 1 310 33 33 GLN CA C 54.158 0.140 1 311 33 33 GLN CB C 31.789 0.028 1 312 33 33 GLN CG C 33.332 0.000 1 313 33 33 GLN N N 115.404 0.053 1 314 34 34 GLN H H 8.276 0.002 1 315 34 34 GLN HA H 4.093 0.005 1 316 34 34 GLN HB2 H 2.319 0.011 2 317 34 34 GLN HB3 H 2.189 0.011 2 318 34 34 GLN HG2 H 2.761 0.006 2 319 34 34 GLN HG3 H 2.487 0.008 2 320 34 34 GLN C C 177.214 0.003 1 321 34 34 GLN CA C 57.420 0.110 1 322 34 34 GLN CB C 30.289 0.108 1 323 34 34 GLN CG C 34.629 0.129 1 324 34 34 GLN N N 117.706 0.069 1 325 35 35 ALA H H 7.934 0.002 1 326 35 35 ALA HA H 4.819 0.009 1 327 35 35 ALA HB H 1.526 0.004 1 328 35 35 ALA C C 178.364 0.003 1 329 35 35 ALA CA C 51.042 0.088 1 330 35 35 ALA CB C 21.096 0.072 1 331 35 35 ALA N N 123.945 0.062 1 332 36 36 GLN H H 9.649 0.016 1 333 36 36 GLN C C 177.562 0.000 1 334 36 36 GLN CA C 59.440 0.045 1 335 36 36 GLN CB C 27.827 0.000 1 336 36 36 GLN N N 119.964 0.073 1 337 37 37 HIS HA H 4.958 0.033 1 338 37 37 HIS HB2 H 3.265 0.017 2 339 37 37 HIS HB3 H 3.030 0.044 2 340 37 37 HIS C C 175.476 0.005 1 341 37 37 HIS CA C 56.559 0.109 1 342 37 37 HIS CB C 30.203 0.105 1 343 38 38 MET H H 7.480 0.005 1 344 38 38 MET C C 174.450 0.004 1 345 38 38 MET CA C 57.412 0.055 1 346 38 38 MET CB C 32.614 0.022 1 347 38 38 MET N N 121.591 0.123 1 348 39 39 GLU H H 8.535 0.002 1 349 39 39 GLU HA H 5.324 0.006 1 350 39 39 GLU HB2 H 2.088 0.004 2 351 39 39 GLU HB3 H 2.164 0.005 2 352 39 39 GLU HG2 H 1.975 0.007 2 353 39 39 GLU HG3 H 2.358 0.006 2 354 39 39 GLU C C 175.327 0.003 1 355 39 39 GLU CA C 54.909 0.122 1 356 39 39 GLU CB C 31.962 0.141 1 357 39 39 GLU CG C 37.979 0.201 1 358 39 39 GLU N N 120.168 0.054 1 359 40 40 ILE H H 9.391 0.002 1 360 40 40 ILE HA H 4.955 0.006 1 361 40 40 ILE HB H 1.477 0.004 1 362 40 40 ILE HG12 H 0.364 0.004 2 363 40 40 ILE HG13 H 0.364 0.003 2 364 40 40 ILE HG2 H 0.071 0.005 2 365 40 40 ILE HD1 H 0.177 0.005 2 366 40 40 ILE C C 174.822 0.001 1 367 40 40 ILE CA C 60.119 0.110 1 368 40 40 ILE CB C 40.679 0.175 1 369 40 40 ILE CG1 C 26.228 0.135 1 370 40 40 ILE CG2 C 15.902 0.139 1 371 40 40 ILE CD1 C 14.749 0.157 1 372 40 40 ILE N N 127.702 0.058 1 373 41 41 ARG H H 9.164 0.003 1 374 41 41 ARG HA H 5.243 0.007 1 375 41 41 ARG HB2 H 1.628 0.009 2 376 41 41 ARG HB3 H 1.766 0.008 2 377 41 41 ARG HG2 H 1.449 0.009 2 378 41 41 ARG HG3 H 1.413 0.032 2 379 41 41 ARG HD2 H 2.955 0.007 2 380 41 41 ARG HD3 H 2.955 0.006 2 381 41 41 ARG C C 173.751 0.008 1 382 41 41 ARG CA C 54.262 0.088 1 383 41 41 ARG CB C 36.036 0.112 1 384 41 41 ARG CG C 28.331 0.223 1 385 41 41 ARG CD C 42.914 0.216 1 386 41 41 ARG N N 129.447 0.049 1 387 42 42 TRP H H 8.940 0.003 1 388 42 42 TRP HA H 6.096 0.003 1 389 42 42 TRP HB2 H 2.921 0.010 2 390 42 42 TRP HB3 H 2.924 0.012 2 391 42 42 TRP C C 176.916 0.009 1 392 42 42 TRP CA C 54.551 0.118 1 393 42 42 TRP CB C 31.744 0.167 1 394 42 42 TRP N N 124.436 0.039 1 395 43 43 PHE H H 8.838 0.003 1 396 43 43 PHE HA H 5.131 0.008 1 397 43 43 PHE HB2 H 3.089 0.005 2 398 43 43 PHE HB3 H 2.723 0.011 2 399 43 43 PHE C C 171.789 0.000 1 400 43 43 PHE CA C 56.626 0.131 1 401 43 43 PHE CB C 41.320 0.169 1 402 43 43 PHE N N 118.214 0.043 1 403 53 53 LEU HA H 5.114 0.005 1 404 53 53 LEU HB2 H 1.576 0.007 2 405 53 53 LEU HB3 H 1.112 0.006 2 406 53 53 LEU HG H 1.244 0.004 1 407 53 53 LEU HD1 H 0.862 0.006 2 408 53 53 LEU HD2 H 0.739 0.006 2 409 53 53 LEU C C 171.350 0.010 1 410 53 53 LEU CA C 54.969 0.127 1 411 53 53 LEU CB C 45.971 0.163 1 412 53 53 LEU CG C 27.863 0.261 1 413 53 53 LEU CD1 C 24.050 0.259 2 414 53 53 LEU CD2 C 26.153 0.154 2 415 54 54 TYR H H 9.179 0.003 1 416 54 54 TYR HA H 5.369 0.005 1 417 54 54 TYR HB2 H 3.031 0.010 2 418 54 54 TYR HB3 H 2.982 0.014 2 419 54 54 TYR C C 173.489 0.005 1 420 54 54 TYR CA C 55.803 0.108 1 421 54 54 TYR CB C 42.258 0.201 1 422 54 54 TYR N N 131.200 0.073 1 423 55 55 ARG H H 8.637 0.004 1 424 55 55 ARG HA H 4.491 0.014 1 425 55 55 ARG HB2 H 1.681 0.006 2 426 55 55 ARG HB3 H 1.609 0.007 2 427 55 55 ARG HG2 H 1.432 0.008 2 428 55 55 ARG HG3 H 1.494 0.005 2 429 55 55 ARG HD2 H 3.200 0.003 2 430 55 55 ARG HD3 H 3.199 0.003 2 431 55 55 ARG C C 174.686 0.003 1 432 55 55 ARG CA C 56.085 0.111 1 433 55 55 ARG CB C 33.585 0.163 1 434 55 55 ARG CG C 27.669 0.279 1 435 55 55 ARG CD C 43.902 0.173 1 436 55 55 ARG N N 125.928 0.058 1 437 56 56 ASP H H 8.730 0.019 1 438 56 56 ASP HA H 4.456 0.017 1 439 56 56 ASP HB2 H 2.857 0.004 2 440 56 56 ASP HB3 H 2.415 0.013 2 441 56 56 ASP C C 175.915 0.000 1 442 56 56 ASP CA C 55.259 0.082 1 443 56 56 ASP CB C 40.033 0.138 1 444 56 56 ASP N N 125.820 0.049 1 445 57 57 GLY HA2 H 4.123 0.015 2 446 57 57 GLY HA3 H 3.780 0.004 2 447 57 57 GLY C C 174.120 0.000 1 448 57 57 GLY CA C 45.282 0.120 1 449 58 58 LYS H H 7.337 0.005 1 450 58 58 LYS HA H 4.699 0.007 1 451 58 58 LYS HB2 H 1.698 0.007 2 452 58 58 LYS HB3 H 1.697 0.009 2 453 58 58 LYS HG2 H 1.361 0.006 2 454 58 58 LYS HG3 H 1.362 0.009 2 455 58 58 LYS HD2 H 1.701 0.009 2 456 58 58 LYS HD3 H 1.702 0.009 2 457 58 58 LYS HE2 H 3.043 0.009 2 458 58 58 LYS HE3 H 3.051 0.053 2 459 58 58 LYS C C 174.426 0.003 1 460 58 58 LYS CA C 54.575 0.083 1 461 58 58 LYS CB C 35.939 0.103 1 462 58 58 LYS CG C 24.014 0.099 1 463 58 58 LYS CD C 29.076 0.156 1 464 58 58 LYS CE C 42.139 0.048 1 465 58 58 LYS N N 119.797 0.042 1 466 59 59 ASP H H 8.469 0.003 1 467 59 59 ASP HA H 4.879 0.004 1 468 59 59 ASP HB2 H 2.486 0.007 2 469 59 59 ASP HB3 H 1.808 0.010 2 470 59 59 ASP C C 176.112 0.009 1 471 59 59 ASP CA C 54.844 0.104 1 472 59 59 ASP CB C 42.131 0.187 1 473 59 59 ASP N N 121.890 0.101 1 474 60 60 MET H H 8.658 0.006 1 475 60 60 MET C C 176.709 0.006 1 476 60 60 MET CA C 52.364 0.029 1 477 60 60 MET CB C 29.617 0.051 1 478 60 60 MET N N 125.112 0.055 1 479 61 61 PHE H H 7.621 0.003 1 480 61 61 PHE HA H 4.239 0.005 1 481 61 61 PHE HB2 H 2.893 0.006 2 482 61 61 PHE HB3 H 3.332 0.007 2 483 61 61 PHE C C 177.771 0.000 1 484 61 61 PHE CA C 60.996 0.101 1 485 61 61 PHE CB C 39.289 0.162 1 486 61 61 PHE N N 119.670 0.053 1 487 62 62 GLY H H 8.961 0.005 1 488 62 62 GLY HA2 H 4.070 0.008 2 489 62 62 GLY HA3 H 3.863 0.007 2 490 62 62 GLY C C 174.746 0.013 1 491 62 62 GLY CA C 46.246 0.125 1 492 62 62 GLY N N 106.550 0.018 1 493 63 63 GLU H H 7.647 0.006 1 494 63 63 GLU HA H 4.386 0.006 1 495 63 63 GLU HB2 H 2.256 0.007 2 496 63 63 GLU HB3 H 1.706 0.006 2 497 63 63 GLU HG2 H 2.103 0.004 2 498 63 63 GLU HG3 H 2.103 0.003 2 499 63 63 GLU C C 175.623 0.005 1 500 63 63 GLU CA C 55.798 0.108 1 501 63 63 GLU CB C 31.094 0.131 1 502 63 63 GLU CG C 36.784 0.164 1 503 63 63 GLU N N 117.433 0.047 1 504 64 64 ILE H H 6.983 0.006 1 505 64 64 ILE HA H 3.981 0.007 1 506 64 64 ILE HB H 1.892 0.005 1 507 64 64 ILE HG2 H 1.050 0.005 2 508 64 64 ILE HD1 H 0.708 0.007 2 509 64 64 ILE C C 176.241 0.004 1 510 64 64 ILE CA C 61.192 0.127 1 511 64 64 ILE CB C 38.750 0.124 1 512 64 64 ILE CG2 C 17.572 0.052 1 513 64 64 ILE CD1 C 13.784 0.172 1 514 64 64 ILE N N 118.681 0.077 1 515 65 65 ILE H H 7.777 0.004 1 516 65 65 ILE HA H 4.359 0.004 1 517 65 65 ILE HB H 2.329 0.004 1 518 65 65 ILE HG12 H 1.562 0.004 2 519 65 65 ILE HG13 H 1.560 0.008 2 520 65 65 ILE HG2 H 1.143 0.005 2 521 65 65 ILE HD1 H 1.079 0.004 2 522 65 65 ILE C C 178.218 0.000 1 523 65 65 ILE CA C 62.387 0.134 1 524 65 65 ILE CB C 38.348 0.182 1 525 65 65 ILE CG1 C 26.497 0.188 1 526 65 65 ILE CG2 C 18.341 0.190 1 527 65 65 ILE CD1 C 13.977 0.146 1 528 65 65 ILE N N 120.573 0.038 1 529 66 66 SER HA H 4.179 0.006 1 530 66 66 SER HB2 H 3.978 0.006 2 531 66 66 SER HB3 H 3.975 0.006 2 532 66 66 SER C C 176.531 0.000 1 533 66 66 SER CA C 62.149 0.116 1 534 66 66 SER CB C 62.954 0.235 1 535 67 67 LYS H H 7.938 0.004 1 536 67 67 LYS HA H 4.077 0.005 1 537 67 67 LYS HB2 H 1.701 0.006 2 538 67 67 LYS HB3 H 1.510 0.008 2 539 67 67 LYS HG2 H 1.115 0.009 2 540 67 67 LYS HG3 H 0.940 0.008 2 541 67 67 LYS HD2 H 1.576 0.005 2 542 67 67 LYS HD3 H 1.577 0.006 2 543 67 67 LYS HE2 H 2.851 0.007 2 544 67 67 LYS HE3 H 2.852 0.007 2 545 67 67 LYS C C 176.344 0.005 1 546 67 67 LYS CA C 58.243 0.119 1 547 67 67 LYS CB C 33.159 0.148 1 548 67 67 LYS CG C 24.911 0.200 1 549 67 67 LYS CD C 29.313 0.124 1 550 67 67 LYS CE C 42.140 0.125 1 551 67 67 LYS N N 118.813 0.059 1 552 68 68 TYR H H 8.174 0.004 1 553 68 68 TYR HA H 4.510 0.006 1 554 68 68 TYR HB2 H 3.714 0.005 2 555 68 68 TYR HB3 H 3.715 0.005 2 556 68 68 TYR C C 176.334 0.000 1 557 68 68 TYR CA C 60.042 0.135 1 558 68 68 TYR CB C 40.767 0.186 1 559 68 68 TYR N N 115.545 0.054 1 560 70 70 GLU C C 176.882 0.000 1 561 70 70 GLU CA C 57.900 0.017 1 562 71 71 ARG H H 7.991 0.002 1 563 71 71 ARG C C 174.276 0.000 1 564 71 71 ARG CA C 56.379 0.069 1 565 71 71 ARG CB C 32.985 0.000 1 566 71 71 ARG N N 115.975 0.033 1 567 72 72 THR H H 7.850 0.003 1 568 72 72 THR HA H 4.113 0.000 1 569 72 72 THR HG2 H 1.481 0.006 2 570 72 72 THR C C 174.567 0.009 1 571 72 72 THR CA C 59.501 0.020 1 572 72 72 THR CB C 72.355 0.072 1 573 72 72 THR CG2 C 22.862 0.000 1 574 72 72 THR N N 108.543 0.036 1 575 73 73 GLU H H 8.631 0.003 1 576 73 73 GLU HA H 4.523 0.007 1 577 73 73 GLU HB2 H 1.974 0.009 2 578 73 73 GLU HB3 H 2.027 0.007 2 579 73 73 GLU HG2 H 2.184 0.015 2 580 73 73 GLU HG3 H 2.032 0.003 2 581 73 73 GLU C C 172.590 0.001 1 582 73 73 GLU CA C 55.551 0.108 1 583 73 73 GLU CB C 34.316 0.142 1 584 73 73 GLU CG C 35.955 0.077 1 585 73 73 GLU N N 119.671 0.043 1 586 74 74 LEU H H 8.904 0.007 1 587 74 74 LEU HA H 4.680 0.006 1 588 74 74 LEU HB2 H 1.532 0.012 2 589 74 74 LEU HB3 H -0.194 0.007 2 590 74 74 LEU HG H 0.937 0.006 1 591 74 74 LEU HD1 H 0.625 0.006 2 592 74 74 LEU HD2 H 0.560 0.006 2 593 74 74 LEU C C 175.733 0.003 1 594 74 74 LEU CA C 52.621 0.125 1 595 74 74 LEU CB C 43.722 0.176 1 596 74 74 LEU CG C 26.956 0.244 1 597 74 74 LEU CD1 C 26.080 0.151 2 598 74 74 LEU CD2 C 24.213 0.208 2 599 74 74 LEU N N 126.729 0.040 1 600 75 75 LEU H H 9.586 0.004 1 601 75 75 LEU HA H 4.502 0.007 1 602 75 75 LEU HB2 H 1.723 0.007 2 603 75 75 LEU HB3 H 1.791 0.008 2 604 75 75 LEU HG H 1.518 0.006 1 605 75 75 LEU HD1 H 0.742 0.006 2 606 75 75 LEU HD2 H 0.737 0.004 2 607 75 75 LEU C C 179.724 0.005 1 608 75 75 LEU CA C 55.600 0.115 1 609 75 75 LEU CB C 40.636 0.170 1 610 75 75 LEU CG C 27.436 0.175 1 611 75 75 LEU CD1 C 23.173 0.183 2 612 75 75 LEU CD2 C 24.532 0.174 2 613 75 75 LEU N N 130.554 0.072 1 614 76 76 LYS H H 9.067 0.003 1 615 76 76 LYS HA H 4.353 0.011 1 616 76 76 LYS HB2 H 1.656 0.013 2 617 76 76 LYS HB3 H 2.107 0.007 2 618 76 76 LYS HG2 H 0.852 0.013 2 619 76 76 LYS HG3 H 1.481 0.008 2 620 76 76 LYS HD2 H 1.610 0.049 2 621 76 76 LYS HD3 H 1.569 0.007 2 622 76 76 LYS HE2 H 3.213 0.007 2 623 76 76 LYS HE3 H 2.917 0.008 2 624 76 76 LYS C C 177.741 0.004 1 625 76 76 LYS CA C 56.849 0.089 1 626 76 76 LYS CB C 33.265 0.141 1 627 76 76 LYS CG C 24.691 0.138 1 628 76 76 LYS CD C 29.237 0.240 1 629 76 76 LYS CE C 42.426 0.127 1 630 76 76 LYS N N 122.936 0.055 1 631 77 77 ASP H H 8.705 0.003 1 632 77 77 ASP HA H 4.298 0.005 1 633 77 77 ASP HB2 H 2.693 0.004 2 634 77 77 ASP HB3 H 2.559 0.007 2 635 77 77 ASP C C 177.051 0.010 1 636 77 77 ASP CA C 57.524 0.122 1 637 77 77 ASP CB C 40.219 0.158 1 638 77 77 ASP N N 122.057 0.067 1 639 78 78 GLY H H 9.095 0.004 1 640 78 78 GLY HA2 H 4.639 0.006 2 641 78 78 GLY HA3 H 3.483 0.005 2 642 78 78 GLY C C 177.226 0.011 1 643 78 78 GLY CA C 45.503 0.118 1 644 78 78 GLY N N 107.064 0.055 1 645 79 79 ILE H H 7.810 0.003 1 646 79 79 ILE HA H 3.910 0.005 1 647 79 79 ILE HB H 1.627 0.006 1 648 79 79 ILE HG12 H 1.250 0.006 2 649 79 79 ILE HG13 H 1.044 0.008 2 650 79 79 ILE HG2 H 1.071 0.009 2 651 79 79 ILE HD1 H 0.444 0.006 2 652 79 79 ILE C C 177.483 0.002 1 653 79 79 ILE CA C 66.294 0.110 1 654 79 79 ILE CB C 39.624 0.153 1 655 79 79 ILE CG1 C 31.748 0.204 1 656 79 79 ILE CG2 C 17.453 0.161 1 657 79 79 ILE CD1 C 14.390 0.139 1 658 79 79 ILE N N 125.048 0.050 1 659 80 80 GLY H H 9.090 0.002 1 660 80 80 GLY HA2 H 4.446 0.011 2 661 80 80 GLY HA3 H 3.846 0.003 2 662 80 80 GLY C C 174.108 0.006 1 663 80 80 GLY CA C 46.050 0.117 1 664 80 80 GLY N N 113.207 0.048 1 665 81 81 GLU H H 7.740 0.003 1 666 81 81 GLU HA H 4.242 0.005 1 667 81 81 GLU HB2 H 1.970 0.006 2 668 81 81 GLU HB3 H 2.205 0.011 2 669 81 81 GLU HG2 H 2.091 0.007 2 670 81 81 GLU HG3 H 2.223 0.006 2 671 81 81 GLU C C 177.440 0.009 1 672 81 81 GLU CA C 55.200 0.093 1 673 81 81 GLU CB C 30.978 0.151 1 674 81 81 GLU CG C 36.668 0.139 1 675 81 81 GLU N N 116.562 0.043 1 676 82 82 GLY H H 7.897 0.003 1 677 82 82 GLY HA2 H 4.002 0.005 2 678 82 82 GLY HA3 H 3.558 0.006 2 679 82 82 GLY C C 172.127 0.014 1 680 82 82 GLY CA C 47.102 0.116 1 681 82 82 GLY N N 111.329 0.059 1 682 83 83 LYS H H 7.713 0.003 1 683 83 83 LYS HA H 5.133 0.007 1 684 83 83 LYS HB2 H 1.687 0.005 2 685 83 83 LYS HB3 H 1.522 0.004 2 686 83 83 LYS HG2 H 1.153 0.004 2 687 83 83 LYS HG3 H 1.204 0.009 2 688 83 83 LYS HD2 H 1.523 0.006 2 689 83 83 LYS HD3 H 1.523 0.006 2 690 83 83 LYS HE2 H 2.778 0.005 2 691 83 83 LYS HE3 H 2.778 0.005 2 692 83 83 LYS C C 176.650 0.006 1 693 83 83 LYS CA C 55.069 0.094 1 694 83 83 LYS CB C 35.525 0.110 1 695 83 83 LYS CG C 25.364 0.161 1 696 83 83 LYS CD C 29.774 0.172 1 697 83 83 LYS CE C 42.302 0.131 1 698 83 83 LYS N N 120.894 0.046 1 699 84 84 VAL H H 8.656 0.003 1 700 84 84 VAL HA H 4.650 0.007 1 701 84 84 VAL HB H 2.035 0.004 1 702 84 84 VAL HG1 H 0.990 0.005 2 703 84 84 VAL HG2 H 0.785 0.006 2 704 84 84 VAL C C 173.798 0.001 1 705 84 84 VAL CA C 59.932 0.108 1 706 84 84 VAL CB C 36.270 0.174 1 707 84 84 VAL CG1 C 19.364 0.163 2 708 84 84 VAL CG2 C 22.594 0.172 2 709 84 84 VAL N N 114.623 0.043 1 710 85 85 THR H H 7.155 0.003 1 711 85 85 THR HA H 5.154 0.006 1 712 85 85 THR HG2 H 0.906 0.006 2 713 85 85 THR C C 171.574 0.003 1 714 85 85 THR CA C 61.243 0.104 1 715 85 85 THR CB C 72.101 0.071 1 716 85 85 THR CG2 C 20.770 0.000 1 717 85 85 THR N N 117.190 0.042 1 718 86 86 LEU H H 9.298 0.003 1 719 86 86 LEU HA H 4.322 0.006 1 720 86 86 LEU HB2 H 0.286 0.009 2 721 86 86 LEU HB3 H -0.801 0.006 2 722 86 86 LEU HG H 0.027 0.006 1 723 86 86 LEU HD1 H -0.207 0.005 2 724 86 86 LEU HD2 H 0.617 0.007 2 725 86 86 LEU C C 173.518 0.002 1 726 86 86 LEU CA C 53.169 0.101 1 727 86 86 LEU CB C 43.200 0.181 1 728 86 86 LEU CG C 23.510 0.170 1 729 86 86 LEU CD1 C 25.245 0.157 2 730 86 86 LEU CD2 C 26.082 0.217 2 731 86 86 LEU N N 130.476 0.045 1 732 87 87 ARG H H 8.902 0.005 1 733 87 87 ARG HA H 5.111 0.004 1 734 87 87 ARG HB2 H 1.399 0.008 2 735 87 87 ARG HB3 H 1.326 0.008 2 736 87 87 ARG HG2 H 1.159 0.006 2 737 87 87 ARG HG3 H 0.846 0.006 2 738 87 87 ARG HD2 H 3.070 0.006 2 739 87 87 ARG HD3 H 2.979 0.003 2 740 87 87 ARG C C 174.261 0.010 1 741 87 87 ARG CA C 54.025 0.121 1 742 87 87 ARG CB C 33.234 0.121 1 743 87 87 ARG CG C 27.068 0.140 1 744 87 87 ARG CD C 44.297 0.135 1 745 87 87 ARG N N 127.252 0.051 1 746 88 88 ILE H H 8.637 0.003 1 747 88 88 ILE HA H 4.704 0.004 1 748 88 88 ILE HB H 1.370 0.006 1 749 88 88 ILE HG12 H 1.130 0.005 2 750 88 88 ILE HG13 H 0.674 0.006 2 751 88 88 ILE HG2 H 0.933 0.006 2 752 88 88 ILE HD1 H 0.569 0.006 2 753 88 88 ILE C C 175.399 0.006 1 754 88 88 ILE CA C 59.797 0.049 1 755 88 88 ILE CB C 40.454 0.142 1 756 88 88 ILE CG1 C 27.334 0.181 1 757 88 88 ILE CG2 C 17.549 0.135 1 758 88 88 ILE CD1 C 14.641 0.131 1 759 88 88 ILE N N 123.172 0.049 1 760 89 89 PHE H H 8.586 0.007 1 761 89 89 PHE HA H 4.875 0.006 1 762 89 89 PHE HB2 H 2.760 0.006 2 763 89 89 PHE HB3 H 3.141 0.005 2 764 89 89 PHE C C 176.103 0.009 1 765 89 89 PHE CA C 56.817 0.157 1 766 89 89 PHE CB C 41.102 0.166 1 767 89 89 PHE N N 124.987 0.050 1 768 90 90 ASN H H 8.230 0.002 1 769 90 90 ASN HA H 4.136 0.004 1 770 90 90 ASN HB2 H 3.048 0.003 2 771 90 90 ASN HB3 H 2.698 0.005 2 772 90 90 ASN C C 174.745 0.050 1 773 90 90 ASN CA C 53.570 0.114 1 774 90 90 ASN CB C 36.726 0.147 1 775 90 90 ASN N N 118.313 0.039 1 776 91 91 VAL H H 8.647 0.002 1 777 91 91 VAL HA H 4.152 0.007 1 778 91 91 VAL HB H 2.187 0.006 1 779 91 91 VAL HG1 H 0.805 0.006 2 780 91 91 VAL HG2 H 0.757 0.006 2 781 91 91 VAL C C 177.344 0.021 1 782 91 91 VAL CA C 62.939 0.139 1 783 91 91 VAL CB C 32.985 0.211 1 784 91 91 VAL CG1 C 22.777 0.100 2 785 91 91 VAL CG2 C 20.629 0.228 2 786 91 91 VAL N N 114.576 0.048 1 787 92 92 THR H H 9.448 0.003 1 788 92 92 THR HA H 4.783 0.006 1 789 92 92 THR HB H 4.550 0.005 1 790 92 92 THR HG2 H 1.256 0.005 2 791 92 92 THR C C 175.594 0.009 1 792 92 92 THR CA C 59.748 0.073 1 793 92 92 THR CB C 72.716 0.279 1 794 92 92 THR CG2 C 21.438 0.150 1 795 92 92 THR N N 116.064 0.063 1 796 93 93 VAL H H 8.355 0.004 1 797 93 93 VAL HA H 3.887 0.007 1 798 93 93 VAL HB H 2.232 0.009 1 799 93 93 VAL HG1 H 1.052 0.011 2 800 93 93 VAL HG2 H 1.024 0.006 2 801 93 93 VAL C C 176.950 0.010 1 802 93 93 VAL CA C 65.087 0.116 1 803 93 93 VAL CB C 31.612 0.164 1 804 93 93 VAL CG1 C 21.487 0.236 2 805 93 93 VAL CG2 C 20.322 0.222 2 806 93 93 VAL N N 115.962 0.051 1 807 94 94 ASP H H 7.725 0.002 1 808 94 94 ASP HA H 4.678 0.007 1 809 94 94 ASP HB2 H 2.698 0.004 2 810 94 94 ASP HB3 H 2.385 0.002 2 811 94 94 ASP C C 176.096 0.002 1 812 94 94 ASP CA C 55.351 0.192 1 813 94 94 ASP CB C 41.085 0.138 1 814 94 94 ASP N N 118.298 0.038 1 815 95 95 ASP H H 7.880 0.002 1 816 95 95 ASP HA H 4.861 0.012 1 817 95 95 ASP HB2 H 2.934 0.004 2 818 95 95 ASP HB3 H 2.934 0.004 2 819 95 95 ASP C C 176.187 0.013 1 820 95 95 ASP CA C 55.012 0.143 1 821 95 95 ASP CB C 41.513 0.225 1 822 95 95 ASP N N 116.635 0.065 1 823 96 96 ASP H H 7.641 0.003 1 824 96 96 ASP HA H 4.375 0.005 1 825 96 96 ASP HB2 H 2.960 0.007 2 826 96 96 ASP HB3 H 2.758 0.012 2 827 96 96 ASP C C 175.699 0.011 1 828 96 96 ASP CA C 55.032 0.151 1 829 96 96 ASP CB C 42.314 0.147 1 830 96 96 ASP N N 121.331 0.059 1 831 97 97 GLY H H 8.448 0.005 1 832 97 97 GLY HA2 H 4.581 0.009 2 833 97 97 GLY HA3 H 3.991 0.007 2 834 97 97 GLY C C 172.830 0.000 1 835 97 97 GLY CA C 45.169 0.142 1 836 97 97 GLY N N 107.816 0.067 1 837 98 98 SER H H 8.484 0.003 1 838 98 98 SER HA H 4.935 0.003 1 839 98 98 SER HB2 H 3.844 0.010 2 840 98 98 SER HB3 H 3.840 0.011 2 841 98 98 SER C C 174.369 0.001 1 842 98 98 SER CA C 58.116 0.047 1 843 98 98 SER CB C 63.233 0.101 1 844 98 98 SER N N 116.405 0.047 1 845 99 99 TYR H H 9.226 0.002 1 846 99 99 TYR HA H 4.893 0.005 1 847 99 99 TYR HB2 H 3.088 0.005 2 848 99 99 TYR HB3 H 2.589 0.005 2 849 99 99 TYR C C 175.918 0.010 1 850 99 99 TYR CA C 58.279 0.122 1 851 99 99 TYR CB C 41.054 0.217 1 852 99 99 TYR N N 124.281 0.061 1 853 100 100 HIS H H 9.476 0.004 1 854 100 100 HIS HA H 4.964 0.009 1 855 100 100 HIS HB2 H 2.155 0.008 2 856 100 100 HIS HB3 H 1.180 0.005 2 857 100 100 HIS C C 173.643 0.003 1 858 100 100 HIS CA C 53.424 0.109 1 859 100 100 HIS CB C 29.141 0.150 1 860 100 100 HIS N N 123.288 0.063 1 861 101 101 CYS H H 8.681 0.003 1 862 101 101 CYS HA H 4.441 0.004 1 863 101 101 CYS HB2 H 1.793 0.006 2 864 101 101 CYS HB3 H 0.622 0.010 2 865 101 101 CYS C C 172.015 0.006 1 866 101 101 CYS CA C 53.234 0.128 1 867 101 101 CYS CB C 40.919 0.157 1 868 101 101 CYS N N 118.341 0.036 1 869 102 102 VAL H H 9.114 0.005 1 870 102 102 VAL HA H 4.879 0.009 1 871 102 102 VAL HB H 2.042 0.004 1 872 102 102 VAL HG1 H 1.088 0.011 2 873 102 102 VAL HG2 H 0.983 0.006 2 874 102 102 VAL C C 175.006 0.006 1 875 102 102 VAL CA C 60.729 0.110 1 876 102 102 VAL CB C 35.134 0.155 1 877 102 102 VAL CG1 C 22.181 0.311 2 878 102 102 VAL CG2 C 21.728 0.145 2 879 102 102 VAL N N 124.021 0.045 1 880 103 103 PHE H H 8.663 0.009 1 881 103 103 PHE HA H 5.250 0.005 1 882 103 103 PHE HB2 H 2.858 0.009 2 883 103 103 PHE HB3 H 2.728 0.007 2 884 103 103 PHE C C 173.933 0.006 1 885 103 103 PHE CA C 56.523 0.123 1 886 103 103 PHE CB C 41.274 0.211 1 887 103 103 PHE N N 126.414 0.044 1 888 104 104 LYS H H 9.440 0.006 1 889 104 104 LYS HA H 5.517 0.006 1 890 104 104 LYS HB2 H 1.952 0.005 2 891 104 104 LYS HB3 H 1.498 0.006 2 892 104 104 LYS HG2 H 1.455 0.005 2 893 104 104 LYS HG3 H 1.317 0.007 2 894 104 104 LYS HD2 H 1.528 0.004 2 895 104 104 LYS HD3 H 1.511 0.017 2 896 104 104 LYS HE2 H 2.989 0.003 2 897 104 104 LYS HE3 H 2.989 0.004 2 898 104 104 LYS C C 174.993 0.004 1 899 104 104 LYS CA C 54.850 0.104 1 900 104 104 LYS CB C 37.496 0.150 1 901 104 104 LYS CG C 25.102 0.161 1 902 104 104 LYS CD C 30.408 0.120 1 903 104 104 LYS CE C 42.518 0.138 1 904 104 104 LYS N N 123.291 0.040 1 905 105 105 ASP H H 9.490 0.004 1 906 105 105 ASP HA H 5.206 0.005 1 907 105 105 ASP HB2 H 3.300 0.004 2 908 105 105 ASP HB3 H 2.918 0.005 2 909 105 105 ASP C C 176.182 0.015 1 910 105 105 ASP CA C 52.467 0.083 1 911 105 105 ASP CB C 42.997 0.155 1 912 105 105 ASP N N 129.509 0.041 1 913 106 106 GLY H H 8.825 0.002 1 914 106 106 GLY HA2 H 4.113 0.007 2 915 106 106 GLY HA3 H 3.733 0.006 2 916 106 106 GLY C C 174.624 0.001 1 917 106 106 GLY CA C 47.224 0.108 1 918 106 106 GLY N N 115.448 0.045 1 919 107 107 ASP H H 8.886 0.004 1 920 107 107 ASP HA H 4.686 0.006 1 921 107 107 ASP HB2 H 2.826 0.003 2 922 107 107 ASP HB3 H 2.540 0.007 2 923 107 107 ASP C C 175.663 0.003 1 924 107 107 ASP CA C 54.954 0.121 1 925 107 107 ASP CB C 41.324 0.172 1 926 107 107 ASP N N 126.064 0.046 1 927 108 108 PHE H H 7.914 0.002 1 928 108 108 PHE HA H 4.562 0.005 1 929 108 108 PHE HB2 H 3.044 0.017 2 930 108 108 PHE HB3 H 3.105 0.010 2 931 108 108 PHE C C 173.323 0.007 1 932 108 108 PHE CA C 58.239 0.113 1 933 108 108 PHE CB C 41.433 0.220 1 934 108 108 PHE N N 121.768 0.050 1 935 109 109 TYR H H 7.147 0.003 1 936 109 109 TYR HA H 5.540 0.013 1 937 109 109 TYR HB2 H 2.747 0.008 2 938 109 109 TYR HB3 H 2.873 0.007 2 939 109 109 TYR C C 172.555 0.004 1 940 109 109 TYR CA C 55.844 0.084 1 941 109 109 TYR CB C 41.437 0.167 1 942 109 109 TYR N N 123.015 0.052 1 943 110 110 GLU H H 8.520 0.005 1 944 110 110 GLU HA H 4.401 0.009 1 945 110 110 GLU HB2 H 2.461 0.006 2 946 110 110 GLU HB3 H 1.746 0.009 2 947 110 110 GLU HG2 H 2.522 0.007 2 948 110 110 GLU HG3 H 2.888 0.006 2 949 110 110 GLU C C 174.406 0.000 1 950 110 110 GLU CA C 55.534 0.085 1 951 110 110 GLU CB C 36.503 0.138 1 952 110 110 GLU CG C 37.549 0.041 1 953 110 110 GLU N N 121.074 0.089 1 954 111 111 GLU H H 9.241 0.009 1 955 111 111 GLU HA H 6.023 0.003 1 956 111 111 GLU HB2 H 2.016 0.004 2 957 111 111 GLU HB3 H 2.016 0.005 2 958 111 111 GLU HG2 H 2.330 0.008 2 959 111 111 GLU HG3 H 1.905 0.008 2 960 111 111 GLU C C 174.699 0.004 1 961 111 111 GLU CA C 54.304 0.109 1 962 111 111 GLU CB C 36.291 0.135 1 963 111 111 GLU CG C 34.143 0.096 1 964 111 111 GLU N N 116.677 0.057 1 965 112 112 HIS H H 8.180 0.002 1 966 112 112 HIS C C 172.150 0.003 1 967 112 112 HIS CA C 55.294 0.042 1 968 112 112 HIS CB C 31.553 0.015 1 969 112 112 HIS N N 117.629 0.040 1 970 113 113 ILE H H 7.912 0.003 1 971 113 113 ILE HA H 4.416 0.008 1 972 113 113 ILE HB H 1.237 0.007 1 973 113 113 ILE HG12 H 0.922 0.011 2 974 113 113 ILE HG13 H -0.751 0.006 2 975 113 113 ILE HG2 H 0.343 0.005 2 976 113 113 ILE HD1 H 0.564 0.005 2 977 113 113 ILE C C 174.307 0.005 1 978 113 113 ILE CA C 60.785 0.110 1 979 113 113 ILE CB C 39.784 0.139 1 980 113 113 ILE CG1 C 27.463 0.230 1 981 113 113 ILE CG2 C 17.844 0.164 1 982 113 113 ILE CD1 C 14.559 0.147 1 983 113 113 ILE N N 128.650 0.041 1 984 114 114 THR H H 8.804 0.008 1 985 114 114 THR HA H 4.501 0.007 1 986 114 114 THR HB H 3.932 0.008 1 987 114 114 THR HG2 H 1.303 0.007 2 988 114 114 THR C C 173.089 0.005 1 989 114 114 THR CA C 61.982 0.114 1 990 114 114 THR CB C 71.749 0.220 1 991 114 114 THR CG2 C 21.910 0.248 1 992 114 114 THR N N 122.947 0.043 1 993 115 115 GLU H H 8.703 0.003 1 994 115 115 GLU HA H 4.817 0.004 1 995 115 115 GLU HB2 H 1.929 0.003 2 996 115 115 GLU HB3 H 2.166 0.003 2 997 115 115 GLU HG2 H 2.245 0.004 2 998 115 115 GLU HG3 H 2.273 0.002 2 999 115 115 GLU C C 175.104 0.004 1 1000 115 115 GLU CA C 56.473 0.036 1 1001 115 115 GLU CB C 30.983 0.008 1 1002 115 115 GLU CG C 35.761 0.000 1 1003 115 115 GLU N N 128.434 0.054 1 1004 116 116 VAL H H 9.197 0.004 1 1005 116 116 VAL HA H 5.044 0.006 1 1006 116 116 VAL HB H 2.383 0.006 1 1007 116 116 VAL HG1 H 0.866 0.007 2 1008 116 116 VAL HG2 H 0.876 0.009 2 1009 116 116 VAL C C 175.879 0.003 1 1010 116 116 VAL CA C 61.299 0.095 1 1011 116 116 VAL CB C 35.200 0.142 1 1012 116 116 VAL CG1 C 22.229 0.166 2 1013 116 116 VAL CG2 C 24.306 0.150 2 1014 116 116 VAL N N 126.119 0.043 1 1015 117 117 LYS H H 9.009 0.003 1 1016 117 117 LYS HA H 4.979 0.010 1 1017 117 117 LYS HB2 H 1.765 0.007 2 1018 117 117 LYS HB3 H 1.577 0.005 2 1019 117 117 LYS HG2 H 1.355 0.007 2 1020 117 117 LYS HG3 H 1.354 0.006 2 1021 117 117 LYS HD2 H 1.686 0.007 2 1022 117 117 LYS HD3 H 1.686 0.006 2 1023 117 117 LYS HE2 H 2.954 0.004 2 1024 117 117 LYS HE3 H 2.954 0.004 2 1025 117 117 LYS C C 174.001 0.002 1 1026 117 117 LYS CA C 54.440 0.123 1 1027 117 117 LYS CB C 35.556 0.152 1 1028 117 117 LYS CG C 24.841 0.187 1 1029 117 117 LYS CD C 28.883 0.220 1 1030 117 117 LYS CE C 42.151 0.209 1 1031 117 117 LYS N N 129.497 0.051 1 1032 118 118 ILE H H 9.166 0.009 1 1033 118 118 ILE HA H 4.898 0.007 1 1034 118 118 ILE HB H 1.890 0.007 1 1035 118 118 ILE HG12 H 1.451 0.006 2 1036 118 118 ILE HG13 H 1.262 0.010 2 1037 118 118 ILE HG2 H 0.690 0.005 2 1038 118 118 ILE HD1 H 0.623 0.006 2 1039 118 118 ILE C C 176.460 0.003 1 1040 118 118 ILE CA C 58.980 0.080 1 1041 118 118 ILE CB C 37.616 0.175 1 1042 118 118 ILE CG1 C 28.269 0.199 1 1043 118 118 ILE CG2 C 18.026 0.139 1 1044 118 118 ILE CD1 C 12.295 0.194 1 1045 118 118 ILE N N 126.646 0.047 1 1046 119 119 THR H H 8.491 0.003 1 1047 119 119 THR HA H 4.304 0.007 1 1048 119 119 THR HB H 4.181 0.003 1 1049 119 119 THR HG2 H 1.137 0.004 2 1050 119 119 THR C C 178.657 0.000 1 1051 119 119 THR CA C 62.764 0.126 1 1052 119 119 THR CB C 71.373 0.181 1 1053 119 119 THR CG2 C 22.097 0.186 1 1054 119 119 THR N N 125.938 0.049 1 stop_ save_