data_30040 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Cell surface anchoring domain ; _BMRB_accession_number 30040 _BMRB_flat_file_name bmr30040.str _Entry_type original _Submission_date 2016-03-23 _Accession_date 2016-03-23 _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 Guo S. . . 2 Langelaan D. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 386 "13C chemical shifts" 317 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-06-22 original BMRB . stop_ _Original_release_date 2016-03-31 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural insight into host cell surface retention of a 1.5-MDa bacterial ice-binding adhesin ; _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 Guo S. . . 2 Langelaan D. . . 3 Phippen S. . . 4 Smith S. . . 5 Davies P. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 'Antifreeze protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Antifreeze protein' _Molecular_mass 7826.605 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; GNAIGFITKLDGSVTVQSIN GQERVLKLGDPIFFGETVLT GGSGSVTIAFVDGTDVVIGG DSIVEMTDEIYNTGDN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ASN 3 3 ALA 4 4 ILE 5 5 GLY 6 6 PHE 7 7 ILE 8 8 THR 9 9 LYS 10 10 LEU 11 11 ASP 12 12 GLY 13 13 SER 14 14 VAL 15 15 THR 16 16 VAL 17 17 GLN 18 18 SER 19 19 ILE 20 20 ASN 21 21 GLY 22 22 GLN 23 23 GLU 24 24 ARG 25 25 VAL 26 26 LEU 27 27 LYS 28 28 LEU 29 29 GLY 30 30 ASP 31 31 PRO 32 32 ILE 33 33 PHE 34 34 PHE 35 35 GLY 36 36 GLU 37 37 THR 38 38 VAL 39 39 LEU 40 40 THR 41 41 GLY 42 42 GLY 43 43 SER 44 44 GLY 45 45 SER 46 46 VAL 47 47 THR 48 48 ILE 49 49 ALA 50 50 PHE 51 51 VAL 52 52 ASP 53 53 GLY 54 54 THR 55 55 ASP 56 56 VAL 57 57 VAL 58 58 ILE 59 59 GLY 60 60 GLY 61 61 ASP 62 62 SER 63 63 ILE 64 64 VAL 65 65 GLU 66 66 MET 67 67 THR 68 68 ASP 69 69 GLU 70 70 ILE 71 71 TYR 72 72 ASN 73 73 THR 74 74 GLY 75 75 ASP 76 76 ASN 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 $entity_1 g-proteobacteria 178399 Bacteria . Marinomonas primoryensis 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM TRIS, 50 mM sodium chloride, 2 mM CaCl2, 2 mM MgCl2, 3 mM 13C MpAFP_RINM, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling CaCl2 2 mM 'natural abundance' MgCl2 2 mM 'natural abundance' $entity_1 3 mM [U-13C] TRIS 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _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_software_5 _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_aliphatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(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 6.5 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 water C 13 protons ppm 0.000 internal indirect . . . 0.25144953 water H 1 protons ppm 4.78 internal direct . . . 1.0 DSS N 15 protons ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '3D 1H-13C NOESY aromatic' '3D HCCH-COSY' '3D HNCACB' '3D HCCH-TOCSY' '3D HNCO' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 GLY HA2 H 3.990 0.002 1 2 1 1 GLY H H 8.367 0.003 1 3 1 1 GLY C C 173.631 0.004 1 4 1 1 GLY CA C 45.319 0.006 1 5 1 1 GLY N N 109.025 0.011 1 6 2 2 ASN H H 8.351 0.003 1 7 2 2 ASN HA H 4.974 0.003 1 8 2 2 ASN HB2 H 2.838 0.006 2 9 2 2 ASN HB3 H 2.936 0.004 2 10 2 2 ASN HD21 H 6.976 0.002 1 11 2 2 ASN HD22 H 7.610 0.001 1 12 2 2 ASN C C 174.923 0.001 1 13 2 2 ASN CA C 52.622 0.021 1 14 2 2 ASN CB C 39.387 0.044 1 15 2 2 ASN N N 117.724 0.026 1 16 2 2 ASN ND2 N 113.001 0.013 1 17 3 3 ALA H H 8.532 0.002 1 18 3 3 ALA HA H 3.544 0.002 1 19 3 3 ALA HB H 0.831 0.003 1 20 3 3 ALA C C 178.278 0.009 1 21 3 3 ALA CA C 53.343 0.044 1 22 3 3 ALA CB C 18.813 0.045 1 23 3 3 ALA N N 125.181 0.023 1 24 4 4 ILE H H 8.271 0.003 1 25 4 4 ILE HA H 4.404 0.006 1 26 4 4 ILE HB H 1.594 0.008 1 27 4 4 ILE HG12 H 0.923 0.005 2 28 4 4 ILE HG13 H 0.777 0.007 2 29 4 4 ILE HG2 H 0.925 0.004 1 30 4 4 ILE HD1 H 0.664 0.004 1 31 4 4 ILE C C 175.561 0.016 1 32 4 4 ILE CA C 61.235 0.036 1 33 4 4 ILE CB C 38.250 0.024 1 34 4 4 ILE CG1 C 26.405 0.033 1 35 4 4 ILE CG2 C 18.847 0.055 1 36 4 4 ILE CD1 C 14.693 0.04 1 37 4 4 ILE N N 113.562 0.012 1 38 5 5 GLY H H 7.102 0.005 1 39 5 5 GLY HA2 H 3.284 0.006 2 40 5 5 GLY HA3 H 4.282 0.005 2 41 5 5 GLY C C 169.019 0.007 1 42 5 5 GLY CA C 45.963 0.05 1 43 5 5 GLY N N 107.826 0.006 1 44 6 6 PHE H H 8.028 0.004 1 45 6 6 PHE HA H 5.254 0.002 1 46 6 6 PHE HB2 H 2.511 0.004 2 47 6 6 PHE HB3 H 2.684 0.003 2 48 6 6 PHE HD1 H 7.043 0.003 1 49 6 6 PHE HD2 H 7.043 0.003 1 50 6 6 PHE HE1 H 7.144 0.004 1 51 6 6 PHE HE2 H 7.144 0.004 1 52 6 6 PHE HZ H 7.154 0.005 1 53 6 6 PHE C C 174.857 0.009 1 54 6 6 PHE CA C 56.033 0.027 1 55 6 6 PHE CB C 43.668 0.03 1 56 6 6 PHE CD1 C 131.916 0.034 1 57 6 6 PHE CD2 C 131.916 0.034 1 58 6 6 PHE CE1 C 130.854 0.074 1 59 6 6 PHE CE2 C 130.854 0.074 1 60 6 6 PHE CZ C 129.542 0.095 1 61 6 6 PHE N N 114.508 0.018 1 62 7 7 ILE H H 8.595 0.004 1 63 7 7 ILE HA H 4.340 0.006 1 64 7 7 ILE HB H 2.284 0.008 1 65 7 7 ILE HG12 H 1.270 0.005 2 66 7 7 ILE HG13 H 1.756 0.004 2 67 7 7 ILE HG2 H 0.933 0.005 1 68 7 7 ILE HD1 H 0.624 0.004 1 69 7 7 ILE C C 178.162 0.2 1 70 7 7 ILE CA C 60.046 0.037 1 71 7 7 ILE CB C 36.378 0.054 1 72 7 7 ILE CG1 C 28.020 0.035 1 73 7 7 ILE CG2 C 20.452 0.052 1 74 7 7 ILE CD1 C 12.145 0.026 1 75 7 7 ILE N N 120.619 0.047 1 76 8 8 THR H H 8.609 0.006 1 77 8 8 THR HA H 4.472 0.003 1 78 8 8 THR HB H 4.224 0.003 1 79 8 8 THR HG2 H 1.097 0.003 1 80 8 8 THR CA C 61.939 0.034 1 81 8 8 THR CB C 69.292 0.072 1 82 8 8 THR CG2 C 23.470 0.036 1 83 8 8 THR N N 120.348 0.019 1 84 9 9 LYS H H 7.472 0.003 1 85 9 9 LYS HA H 4.324 0.002 1 86 9 9 LYS HB2 H 1.690 0.007 1 87 9 9 LYS HG2 H 1.386 0.003 1 88 9 9 LYS HD2 H 1.614 0.007 1 89 9 9 LYS HE2 H 2.942 0.005 1 90 9 9 LYS C C 173.612 0.011 1 91 9 9 LYS CA C 57.141 0.034 1 92 9 9 LYS CB C 36.225 0.023 1 93 9 9 LYS CG C 25.237 0.028 1 94 9 9 LYS CD C 29.322 0.031 1 95 9 9 LYS CE C 42.313 0.02 1 96 9 9 LYS N N 122.816 0.009 1 97 10 10 LEU H H 8.498 0.003 1 98 10 10 LEU HA H 4.959 0.006 1 99 10 10 LEU HB2 H 1.517 0.008 2 100 10 10 LEU HB3 H 1.508 0.006 2 101 10 10 LEU HG H 1.524 0.014 1 102 10 10 LEU HD1 H 0.753 0.008 2 103 10 10 LEU HD2 H 0.807 0.005 2 104 10 10 LEU C C 174.047 0.024 1 105 10 10 LEU CA C 55.920 0.032 1 106 10 10 LEU CB C 45.849 0.045 1 107 10 10 LEU CG C 27.449 0.038 1 108 10 10 LEU CD1 C 25.928 0.092 2 109 10 10 LEU CD2 C 25.825 0.042 2 110 10 10 LEU N N 125.914 0.025 1 111 11 11 ASP H H 8.782 0.004 1 112 11 11 ASP HA H 4.909 0.004 1 113 11 11 ASP HB2 H 2.577 0.004 2 114 11 11 ASP HB3 H 2.508 0.004 2 115 11 11 ASP C C 174.541 0.2 1 116 11 11 ASP CA C 53.718 0.027 1 117 11 11 ASP CB C 45.018 0.021 1 118 11 11 ASP N N 124.921 0.012 1 119 12 12 GLY H H 8.189 0.004 1 120 12 12 GLY HA2 H 3.949 0.005 2 121 12 12 GLY HA3 H 3.676 0.002 2 122 12 12 GLY C C 173.622 0.2 1 123 12 12 GLY CA C 45.522 0.043 1 124 12 12 GLY N N 107.417 0.02 1 125 13 13 SER H H 7.816 0.003 1 126 13 13 SER HA H 4.532 0.001 1 127 13 13 SER HB2 H 3.808 0.002 2 128 13 13 SER HB3 H 3.693 0.002 2 129 13 13 SER C C 173.420 0.083 1 130 13 13 SER CA C 57.776 0.039 1 131 13 13 SER CB C 63.192 0.026 1 132 13 13 SER N N 115.605 0.021 1 133 14 14 VAL H H 8.399 0.003 1 134 14 14 VAL HA H 4.642 0.003 1 135 14 14 VAL HB H 1.865 0.005 1 136 14 14 VAL HG1 H 0.830 0.005 2 137 14 14 VAL HG2 H 0.769 0.005 2 138 14 14 VAL C C 174.763 0.013 1 139 14 14 VAL CA C 61.930 0.023 1 140 14 14 VAL CB C 35.004 0.069 1 141 14 14 VAL CG1 C 21.903 0.055 2 142 14 14 VAL CG2 C 22.529 0.032 2 143 14 14 VAL N N 128.540 0.01 1 144 15 15 THR H H 8.843 0.004 1 145 15 15 THR HA H 5.088 0.002 1 146 15 15 THR HB H 4.124 0.002 1 147 15 15 THR HG2 H 1.120 0.002 1 148 15 15 THR C C 172.400 0.2 1 149 15 15 THR CA C 60.117 0.043 1 150 15 15 THR CB C 72.383 0.021 1 151 15 15 THR CG2 C 22.263 0.031 1 152 15 15 THR N N 120.744 0.012 1 153 16 16 VAL H H 8.875 0.004 1 154 16 16 VAL HA H 5.352 0.006 1 155 16 16 VAL HB H 1.762 0.003 1 156 16 16 VAL HG1 H 0.902 0.003 2 157 16 16 VAL HG2 H 0.909 0.003 2 158 16 16 VAL C C 174.478 0.2 1 159 16 16 VAL CA C 59.150 0.018 1 160 16 16 VAL CB C 35.687 0.029 1 161 16 16 VAL CG1 C 21.589 0.032 2 162 16 16 VAL CG2 C 23.608 0.034 2 163 16 16 VAL N N 119.114 0.015 1 164 17 17 GLN H H 9.304 0.003 1 165 17 17 GLN HA H 4.937 0.003 1 166 17 17 GLN HB2 H 1.945 0.003 2 167 17 17 GLN HB3 H 1.848 0.004 2 168 17 17 GLN HG2 H 2.146 0.007 2 169 17 17 GLN HG3 H 2.298 0.005 2 170 17 17 GLN HE21 H 6.660 0.001 1 171 17 17 GLN HE22 H 7.510 0.002 1 172 17 17 GLN C C 176.181 0.2 1 173 17 17 GLN CA C 53.978 0.023 1 174 17 17 GLN CB C 31.222 0.05 1 175 17 17 GLN CG C 34.141 0.044 1 176 17 17 GLN N N 125.738 0.008 1 177 17 17 GLN NE2 N 110.504 0.023 1 178 18 18 SER H H 8.845 0.004 1 179 18 18 SER HA H 4.855 0.002 1 180 18 18 SER HB2 H 4.293 0.002 2 181 18 18 SER HB3 H 4.143 0.002 2 182 18 18 SER C C 176.236 0.005 1 183 18 18 SER CA C 57.285 0.031 1 184 18 18 SER CB C 64.882 0.029 1 185 18 18 SER N N 119.921 0.009 1 186 19 19 ILE H H 8.977 0.002 1 187 19 19 ILE HA H 4.018 0.006 1 188 19 19 ILE HB H 1.958 0.006 1 189 19 19 ILE HG12 H 1.255 0.005 2 190 19 19 ILE HG13 H 1.450 0.007 2 191 19 19 ILE HG2 H 0.984 0.007 1 192 19 19 ILE HD1 H 0.941 0.005 1 193 19 19 ILE C C 176.355 0.0 1 194 19 19 ILE CA C 64.256 0.052 1 195 19 19 ILE CB C 38.185 0.036 1 196 19 19 ILE CG1 C 27.578 0.055 1 197 19 19 ILE CG2 C 17.657 0.06 1 198 19 19 ILE CD1 C 13.992 0.046 1 199 19 19 ILE N N 120.291 0.017 1 200 20 20 ASN H H 7.858 0.005 1 201 20 20 ASN HA H 4.794 0.002 1 202 20 20 ASN HB2 H 2.974 0.005 2 203 20 20 ASN HB3 H 2.869 0.005 2 204 20 20 ASN HD21 H 6.827 0.001 1 205 20 20 ASN HD22 H 7.539 0.002 1 206 20 20 ASN C C 176.013 0.2 1 207 20 20 ASN CA C 52.669 0.026 1 208 20 20 ASN CB C 38.328 0.046 1 209 20 20 ASN N N 116.355 0.011 1 210 20 20 ASN ND2 N 111.420 0.033 1 211 21 21 GLY H H 7.994 0.004 1 212 21 21 GLY HA2 H 3.632 0.003 2 213 21 21 GLY HA3 H 4.218 0.004 2 214 21 21 GLY C C 174.240 0.2 1 215 21 21 GLY CA C 45.710 0.031 1 216 21 21 GLY N N 108.013 0.01 1 217 22 22 GLN H H 7.687 0.003 1 218 22 22 GLN HA H 4.370 0.006 1 219 22 22 GLN HB2 H 2.067 0.004 2 220 22 22 GLN HB3 H 2.023 0.01 2 221 22 22 GLN HG2 H 2.304 0.004 1 222 22 22 GLN HE21 H 6.854 0.004 1 223 22 22 GLN HE22 H 7.552 0.001 1 224 22 22 GLN C C 175.899 0.2 1 225 22 22 GLN CA C 55.841 0.058 1 226 22 22 GLN CB C 29.551 0.032 1 227 22 22 GLN CG C 34.084 0.021 1 228 22 22 GLN N N 119.379 0.007 1 229 22 22 GLN NE2 N 112.784 0.01 1 230 23 23 GLU H H 8.895 0.002 1 231 23 23 GLU HA H 5.320 0.004 1 232 23 23 GLU HB2 H 1.959 0.005 1 233 23 23 GLU HG2 H 2.243 0.006 2 234 23 23 GLU HG3 H 2.086 0.006 2 235 23 23 GLU C C 175.885 0.008 1 236 23 23 GLU CA C 55.739 0.053 1 237 23 23 GLU CB C 32.431 0.031 1 238 23 23 GLU CG C 37.319 0.023 1 239 23 23 GLU N N 126.328 0.013 1 240 24 24 ARG H H 8.977 0.004 1 241 24 24 ARG HA H 4.877 0.002 1 242 24 24 ARG HB2 H 1.758 0.004 1 243 24 24 ARG HG2 H 1.763 0.005 2 244 24 24 ARG HG3 H 1.233 0.008 2 245 24 24 ARG HD2 H 3.138 0.005 1 246 24 24 ARG HE H 7.372 0.005 1 247 24 24 ARG C C 174.041 0.018 1 248 24 24 ARG CA C 54.299 0.051 1 249 24 24 ARG CB C 33.159 0.04 1 250 24 24 ARG CG C 27.304 0.031 1 251 24 24 ARG CD C 43.651 0.023 1 252 24 24 ARG N N 121.987 0.018 1 253 24 24 ARG NE N 84.914 0.016 1 254 25 25 VAL H H 8.416 0.003 1 255 25 25 VAL HA H 4.227 0.004 1 256 25 25 VAL HB H 2.016 0.006 1 257 25 25 VAL HG1 H 1.022 0.005 1 258 25 25 VAL C C 176.584 0.041 1 259 25 25 VAL CA C 62.728 0.034 1 260 25 25 VAL CB C 32.578 0.024 1 261 25 25 VAL CG1 C 21.444 0.045 1 262 25 25 VAL N N 121.396 0.019 1 263 26 26 LEU H H 8.027 0.003 1 264 26 26 LEU HA H 4.601 0.002 1 265 26 26 LEU HB2 H 1.492 0.008 2 266 26 26 LEU HB3 H 1.338 0.006 2 267 26 26 LEU HG H 1.561 0.006 1 268 26 26 LEU HD1 H 0.793 0.004 2 269 26 26 LEU HD2 H 0.864 0.005 2 270 26 26 LEU C C 175.006 0.001 1 271 26 26 LEU CA C 54.717 0.048 1 272 26 26 LEU CB C 45.278 0.037 1 273 26 26 LEU CG C 26.938 0.03 1 274 26 26 LEU CD1 C 25.191 0.059 2 275 26 26 LEU CD2 C 23.839 0.056 2 276 26 26 LEU N N 127.626 0.005 1 277 27 27 LYS H H 8.424 0.004 1 278 27 27 LYS HA H 4.519 0.002 1 279 27 27 LYS HB2 H 1.766 0.007 1 280 27 27 LYS HG2 H 1.522 0.002 2 281 27 27 LYS HG3 H 1.354 0.003 2 282 27 27 LYS HD2 H 1.743 0.006 1 283 27 27 LYS HE2 H 3.083 0.002 1 284 27 27 LYS C C 175.538 0.039 1 285 27 27 LYS CA C 54.118 0.065 1 286 27 27 LYS CB C 35.368 0.025 1 287 27 27 LYS CG C 23.672 0.042 1 288 27 27 LYS CD C 28.874 0.022 1 289 27 27 LYS CE C 41.750 0.037 1 290 27 27 LYS N N 119.598 0.009 1 291 28 28 LEU H H 8.349 0.005 1 292 28 28 LEU HA H 3.642 0.005 1 293 28 28 LEU HB2 H 1.585 0.01 2 294 28 28 LEU HB3 H 1.572 0.015 2 295 28 28 LEU HG H 1.586 0.01 1 296 28 28 LEU HD1 H 0.866 0.004 2 297 28 28 LEU HD2 H 0.863 0.004 2 298 28 28 LEU C C 177.833 0.021 1 299 28 28 LEU CA C 57.230 0.026 1 300 28 28 LEU CB C 42.050 0.052 1 301 28 28 LEU CG C 26.976 0.085 1 302 28 28 LEU CD1 C 24.489 0.104 2 303 28 28 LEU CD2 C 24.779 0.08 2 304 28 28 LEU N N 120.750 0.024 1 305 29 29 GLY H H 8.585 0.004 1 306 29 29 GLY HA2 H 3.734 0.006 2 307 29 29 GLY HA3 H 4.358 0.005 2 308 29 29 GLY C C 174.222 0.2 1 309 29 29 GLY CA C 45.003 0.02 1 310 29 29 GLY N N 113.665 0.006 1 311 30 30 ASP H H 7.925 0.003 1 312 30 30 ASP HA H 4.926 0.005 1 313 30 30 ASP HB2 H 2.996 0.005 2 314 30 30 ASP HB3 H 2.755 0.004 2 315 30 30 ASP C C 174.316 0.2 1 316 30 30 ASP CA C 53.674 0.023 1 317 30 30 ASP CB C 40.937 0.035 1 318 30 30 ASP N N 121.627 0.01 1 319 31 31 PRO HA H 4.627 0.006 1 320 31 31 PRO HB2 H 1.843 0.002 2 321 31 31 PRO HB3 H 1.108 0.004 2 322 31 31 PRO HG2 H 2.278 0.002 2 323 31 31 PRO HG3 H 2.124 0.002 2 324 31 31 PRO HD2 H 3.970 0.005 2 325 31 31 PRO HD3 H 3.833 0.004 2 326 31 31 PRO C C 175.285 0.007 1 327 31 31 PRO CA C 61.185 0.041 1 328 31 31 PRO CB C 33.180 0.041 1 329 31 31 PRO CG C 26.744 0.046 1 330 31 31 PRO CD C 50.504 0.029 1 331 32 32 ILE H H 7.382 0.004 1 332 32 32 ILE HA H 4.187 0.002 1 333 32 32 ILE HB H 1.197 0.007 1 334 32 32 ILE HG12 H 1.086 0.008 2 335 32 32 ILE HG13 H 1.201 0.01 2 336 32 32 ILE HG2 H 0.661 0.004 1 337 32 32 ILE HD1 H 0.663 0.005 1 338 32 32 ILE C C 173.350 0.006 1 339 32 32 ILE CA C 57.797 0.056 1 340 32 32 ILE CB C 41.031 0.03 1 341 32 32 ILE CG1 C 27.363 0.058 1 342 32 32 ILE CG2 C 17.648 0.039 1 343 32 32 ILE CD1 C 12.559 0.037 1 344 32 32 ILE N N 116.221 0.025 1 345 33 33 PHE H H 8.610 0.007 1 346 33 33 PHE HA H 4.663 0.01 1 347 33 33 PHE HB2 H 2.498 0.003 2 348 33 33 PHE HB3 H 3.292 0.003 2 349 33 33 PHE HD1 H 7.266 0.005 1 350 33 33 PHE HD2 H 7.266 0.005 1 351 33 33 PHE HE1 H 7.205 0.006 1 352 33 33 PHE HE2 H 7.205 0.006 1 353 33 33 PHE HZ H 7.215 0.003 1 354 33 33 PHE C C 174.581 0.011 1 355 33 33 PHE CA C 57.185 0.025 1 356 33 33 PHE CB C 41.286 0.04 1 357 33 33 PHE CD1 C 132.374 0.039 1 358 33 33 PHE CD2 C 132.374 0.039 1 359 33 33 PHE CE1 C 130.726 0.057 1 360 33 33 PHE CE2 C 130.726 0.057 1 361 33 33 PHE CZ C 129.550 0.087 1 362 33 33 PHE N N 123.454 0.02 1 363 34 34 PHE H H 9.141 0.002 1 364 34 34 PHE HA H 4.016 0.003 1 365 34 34 PHE HB2 H 3.126 0.005 2 366 34 34 PHE HB3 H 3.068 0.005 2 367 34 34 PHE HD1 H 7.181 0.003 1 368 34 34 PHE HD2 H 7.181 0.003 1 369 34 34 PHE HE1 H 7.389 0.004 1 370 34 34 PHE HE2 H 7.389 0.004 1 371 34 34 PHE HZ H 7.399 0.001 1 372 34 34 PHE C C 176.733 0.2 1 373 34 34 PHE CA C 61.119 0.02 1 374 34 34 PHE CB C 39.532 0.023 1 375 34 34 PHE CD1 C 131.737 0.046 1 376 34 34 PHE CD2 C 131.737 0.046 1 377 34 34 PHE CE1 C 131.749 0.031 1 378 34 34 PHE CE2 C 131.749 0.031 1 379 34 34 PHE CZ C 130.386 0.094 1 380 34 34 PHE N N 121.388 0.015 1 381 35 35 GLY H H 8.010 0.004 1 382 35 35 GLY HA2 H 3.333 0.006 2 383 35 35 GLY HA3 H 4.141 0.004 2 384 35 35 GLY C C 174.381 0.015 1 385 35 35 GLY CA C 44.818 0.025 1 386 35 35 GLY N N 113.386 0.01 1 387 36 36 GLU H H 7.390 0.004 1 388 36 36 GLU HA H 4.332 0.002 1 389 36 36 GLU HB2 H 2.248 0.005 2 390 36 36 GLU HB3 H 1.942 0.004 2 391 36 36 GLU HG2 H 2.495 0.004 2 392 36 36 GLU HG3 H 2.050 0.005 2 393 36 36 GLU C C 174.776 0.01 1 394 36 36 GLU CA C 57.625 0.027 1 395 36 36 GLU CB C 30.537 0.042 1 396 36 36 GLU CG C 40.630 0.029 1 397 36 36 GLU N N 118.742 0.009 1 398 37 37 THR H H 8.424 0.004 1 399 37 37 THR HA H 5.000 0.004 1 400 37 37 THR HB H 3.861 0.002 1 401 37 37 THR HG2 H 0.948 0.005 1 402 37 37 THR C C 172.954 0.012 1 403 37 37 THR CA C 62.177 0.038 1 404 37 37 THR CB C 70.963 0.044 1 405 37 37 THR CG2 C 22.159 0.063 1 406 37 37 THR N N 116.149 0.013 1 407 38 38 VAL H H 9.072 0.006 1 408 38 38 VAL HA H 4.406 0.001 1 409 38 38 VAL HB H 1.873 0.004 1 410 38 38 VAL HG1 H 0.753 0.007 2 411 38 38 VAL HG2 H 0.830 0.004 2 412 38 38 VAL C C 173.699 0.014 1 413 38 38 VAL CA C 62.124 0.037 1 414 38 38 VAL CB C 33.353 0.05 1 415 38 38 VAL CG1 C 21.716 0.046 2 416 38 38 VAL CG2 C 22.203 0.055 2 417 38 38 VAL N N 128.137 0.009 1 418 39 39 LEU H H 9.026 0.005 1 419 39 39 LEU HA H 5.404 0.005 1 420 39 39 LEU HB2 H 1.435 0.007 2 421 39 39 LEU HB3 H 1.770 0.002 2 422 39 39 LEU HG H 1.507 0.005 1 423 39 39 LEU HD1 H 0.752 0.005 2 424 39 39 LEU HD2 H 0.809 0.01 2 425 39 39 LEU C C 176.935 0.009 1 426 39 39 LEU CA C 54.843 0.041 1 427 39 39 LEU CB C 42.993 0.024 1 428 39 39 LEU CG C 28.261 0.065 1 429 39 39 LEU CD1 C 26.221 0.061 2 430 39 39 LEU CD2 C 26.981 0.037 2 431 39 39 LEU N N 126.930 0.007 1 432 40 40 THR H H 8.817 0.004 1 433 40 40 THR HA H 4.905 0.003 1 434 40 40 THR HB H 4.309 0.002 1 435 40 40 THR HG1 H 6.190 0.002 1 436 40 40 THR HG2 H 0.993 0.003 1 437 40 40 THR C C 176.182 0.004 1 438 40 40 THR CA C 59.340 0.051 1 439 40 40 THR CB C 70.223 0.031 1 440 40 40 THR CG2 C 23.594 0.051 1 441 40 40 THR N N 112.394 0.007 1 442 41 41 GLY H H 8.567 0.003 1 443 41 41 GLY HA2 H 3.917 0.004 2 444 41 41 GLY HA3 H 4.453 0.006 2 445 41 41 GLY C C 176.284 0.2 1 446 41 41 GLY CA C 44.318 0.044 1 447 41 41 GLY N N 108.374 0.008 1 448 42 42 GLY H H 8.718 0.003 1 449 42 42 GLY HA2 H 3.931 0.002 1 450 42 42 GLY C C 175.556 0.2 1 451 42 42 GLY CA C 48.118 0.02 1 452 42 42 GLY N N 110.100 0.02 1 453 43 43 SER H H 8.288 0.003 1 454 43 43 SER HA H 4.635 0.002 1 455 43 43 SER HB2 H 4.053 0.003 2 456 43 43 SER HB3 H 3.885 0.002 2 457 43 43 SER C C 174.690 0.2 1 458 43 43 SER CA C 57.206 0.03 1 459 43 43 SER CB C 63.926 0.043 1 460 43 43 SER N N 112.856 0.019 1 461 44 44 GLY H H 7.631 0.004 1 462 44 44 GLY HA2 H 3.529 0.003 2 463 44 44 GLY HA3 H 4.758 0.012 2 464 44 44 GLY C C 172.882 0.2 1 465 44 44 GLY CA C 45.097 0.026 1 466 44 44 GLY N N 110.708 0.014 1 467 45 45 SER H H 8.406 0.004 1 468 45 45 SER HA H 4.938 0.001 1 469 45 45 SER HB2 H 3.808 0.011 2 470 45 45 SER HB3 H 3.749 0.003 2 471 45 45 SER C C 172.839 0.2 1 472 45 45 SER CA C 57.550 0.039 1 473 45 45 SER CB C 65.265 0.029 1 474 45 45 SER N N 112.610 0.006 1 475 46 46 VAL H H 8.801 0.004 1 476 46 46 VAL HA H 5.111 0.004 1 477 46 46 VAL HB H 2.058 0.004 1 478 46 46 VAL HG1 H 0.987 0.005 2 479 46 46 VAL HG2 H 0.820 0.003 2 480 46 46 VAL C C 172.712 0.2 1 481 46 46 VAL CA C 59.262 0.013 1 482 46 46 VAL CB C 35.602 0.031 1 483 46 46 VAL CG1 C 23.299 0.071 2 484 46 46 VAL CG2 C 21.384 0.082 2 485 46 46 VAL N N 120.234 0.021 1 486 47 47 THR H H 8.572 0.004 1 487 47 47 THR HA H 5.236 0.002 1 488 47 47 THR HB H 3.856 0.002 1 489 47 47 THR HG2 H 0.962 0.009 1 490 47 47 THR C C 173.308 0.01 1 491 47 47 THR CA C 61.802 0.037 1 492 47 47 THR CB C 70.204 0.029 1 493 47 47 THR CG2 C 20.954 0.031 1 494 47 47 THR N N 122.088 0.007 1 495 48 48 ILE H H 8.743 0.004 1 496 48 48 ILE HA H 4.149 0.003 1 497 48 48 ILE HB H 1.234 0.008 1 498 48 48 ILE HG12 H 1.372 0.005 2 499 48 48 ILE HG13 H 0.532 0.003 2 500 48 48 ILE HG2 H -0.204 0.005 1 501 48 48 ILE HD1 H 0.619 0.006 1 502 48 48 ILE C C 173.186 0.042 1 503 48 48 ILE CA C 59.901 0.041 1 504 48 48 ILE CB C 40.353 0.03 1 505 48 48 ILE CG1 C 27.614 0.033 1 506 48 48 ILE CG2 C 17.028 0.039 1 507 48 48 ILE CD1 C 14.629 0.039 1 508 48 48 ILE N N 126.655 0.008 1 509 49 49 ALA H H 8.594 0.005 1 510 49 49 ALA HA H 4.897 0.002 1 511 49 49 ALA HB H 1.348 0.003 1 512 49 49 ALA C C 178.001 0.2 1 513 49 49 ALA CA C 50.419 0.041 1 514 49 49 ALA CB C 20.432 0.021 1 515 49 49 ALA N N 129.077 0.014 1 516 50 50 PHE H H 9.182 0.003 1 517 50 50 PHE HA H 5.290 0.003 1 518 50 50 PHE HB2 H 3.193 0.004 2 519 50 50 PHE HB3 H 3.388 0.004 2 520 50 50 PHE HD1 H 7.095 0.003 1 521 50 50 PHE HD2 H 7.095 0.003 1 522 50 50 PHE HE1 H 6.961 0.006 1 523 50 50 PHE HE2 H 6.961 0.006 1 524 50 50 PHE HZ H 6.915 0.01 1 525 50 50 PHE C C 179.712 0.007 1 526 50 50 PHE CA C 58.549 0.02 1 527 50 50 PHE CB C 40.291 0.027 1 528 50 50 PHE CD1 C 131.517 0.061 1 529 50 50 PHE CD2 C 131.517 0.061 1 530 50 50 PHE CE1 C 130.515 0.082 1 531 50 50 PHE CE2 C 130.515 0.082 1 532 50 50 PHE CZ C 129.349 0.121 1 533 50 50 PHE N N 124.831 0.015 1 534 51 51 VAL H H 8.405 0.003 1 535 51 51 VAL HA H 4.169 0.002 1 536 51 51 VAL HB H 2.482 0.004 1 537 51 51 VAL HG1 H 1.078 0.005 2 538 51 51 VAL HG2 H 1.024 0.009 2 539 51 51 VAL C C 176.161 0.2 1 540 51 51 VAL CA C 64.322 0.027 1 541 51 51 VAL CB C 31.507 0.058 1 542 51 51 VAL CG1 C 18.759 0.018 2 543 51 51 VAL CG2 C 21.424 0.033 2 544 51 51 VAL N N 115.180 0.014 1 545 52 52 ASP H H 7.859 0.004 1 546 52 52 ASP HA H 4.718 0.01 1 547 52 52 ASP HB2 H 3.143 0.008 2 548 52 52 ASP HB3 H 2.777 0.005 2 549 52 52 ASP C C 177.180 0.2 1 550 52 52 ASP CA C 53.590 0.005 1 551 52 52 ASP CB C 40.666 0.024 1 552 52 52 ASP N N 118.838 0.01 1 553 53 53 GLY H H 8.193 0.003 1 554 53 53 GLY HA2 H 3.941 0.004 2 555 53 53 GLY HA3 H 4.401 0.004 2 556 53 53 GLY C C 175.068 0.2 1 557 53 53 GLY CA C 45.681 0.036 1 558 53 53 GLY N N 107.794 0.048 1 559 54 54 THR H H 7.967 0.004 1 560 54 54 THR HA H 4.629 0.006 1 561 54 54 THR HB H 4.488 0.003 1 562 54 54 THR HG2 H 1.240 0.004 1 563 54 54 THR C C 172.988 0.013 1 564 54 54 THR CA C 61.974 0.02 1 565 54 54 THR CB C 71.268 0.028 1 566 54 54 THR CG2 C 21.957 0.051 1 567 54 54 THR N N 114.728 0.021 1 568 55 55 ASP H H 8.443 0.002 1 569 55 55 ASP HA H 5.714 0.001 1 570 55 55 ASP HB2 H 2.572 0.003 1 571 55 55 ASP C C 175.713 0.2 1 572 55 55 ASP CA C 53.200 0.025 1 573 55 55 ASP CB C 43.776 0.029 1 574 55 55 ASP N N 119.368 0.029 1 575 56 56 VAL H H 8.755 0.004 1 576 56 56 VAL HA H 4.553 0.005 1 577 56 56 VAL HB H 2.204 0.003 1 578 56 56 VAL HG1 H 1.033 0.006 2 579 56 56 VAL HG2 H 0.941 0.008 2 580 56 56 VAL C C 172.050 0.2 1 581 56 56 VAL CA C 61.339 0.033 1 582 56 56 VAL CB C 35.657 0.02 1 583 56 56 VAL CG1 C 22.051 0.028 2 584 56 56 VAL CG2 C 21.115 0.045 2 585 56 56 VAL N N 118.886 0.01 1 586 57 57 VAL H H 8.221 0.003 1 587 57 57 VAL HA H 4.710 0.004 1 588 57 57 VAL HB H 1.879 0.005 1 589 57 57 VAL HG1 H 0.937 0.009 2 590 57 57 VAL HG2 H 0.753 0.005 2 591 57 57 VAL C C 176.041 0.2 1 592 57 57 VAL CA C 61.317 0.01 1 593 57 57 VAL CB C 33.164 0.044 1 594 57 57 VAL CG1 C 20.912 0.073 2 595 57 57 VAL CG2 C 20.684 0.028 2 596 57 57 VAL N N 126.571 0.005 1 597 58 58 ILE H H 9.287 0.002 1 598 58 58 ILE HA H 4.182 0.006 1 599 58 58 ILE HB H 1.781 0.005 1 600 58 58 ILE HG12 H 1.014 0.004 2 601 58 58 ILE HG13 H 1.496 0.003 2 602 58 58 ILE HG2 H 1.003 0.005 1 603 58 58 ILE HD1 H 0.672 0.006 1 604 58 58 ILE C C 175.589 0.058 1 605 58 58 ILE CA C 60.945 0.072 1 606 58 58 ILE CB C 39.384 0.062 1 607 58 58 ILE CG1 C 27.337 0.054 1 608 58 58 ILE CG2 C 17.952 0.066 1 609 58 58 ILE CD1 C 13.558 0.05 1 610 58 58 ILE N N 130.157 0.007 1 611 59 59 GLY H H 8.440 0.003 1 612 59 59 GLY HA2 H 3.772 0.006 2 613 59 59 GLY HA3 H 4.501 0.004 2 614 59 59 GLY C C 174.698 0.04 1 615 59 59 GLY CA C 43.819 0.026 1 616 59 59 GLY N N 114.412 0.007 1 617 60 60 GLY H H 8.182 0.003 1 618 60 60 GLY HA2 H 3.769 0.006 2 619 60 60 GLY HA3 H 4.251 0.009 2 620 60 60 GLY C C 174.435 0.005 1 621 60 60 GLY CA C 46.346 0.035 1 622 60 60 GLY N N 107.300 0.036 1 623 61 61 ASP H H 7.942 0.004 1 624 61 61 ASP HA H 4.320 0.003 1 625 61 61 ASP HB2 H 2.934 0.002 2 626 61 61 ASP HB3 H 2.455 0.003 2 627 61 61 ASP C C 175.412 0.013 1 628 61 61 ASP CA C 55.310 0.052 1 629 61 61 ASP CB C 40.201 0.055 1 630 61 61 ASP N N 120.861 0.007 1 631 62 62 SER H H 8.338 0.002 1 632 62 62 SER HA H 4.979 0.003 1 633 62 62 SER HB2 H 3.541 0.004 1 634 62 62 SER C C 172.604 0.2 1 635 62 62 SER CA C 58.347 0.053 1 636 62 62 SER CB C 66.175 0.027 1 637 62 62 SER N N 112.275 0.016 1 638 63 63 ILE H H 8.355 0.002 1 639 63 63 ILE HA H 4.864 0.003 1 640 63 63 ILE HB H 1.717 0.003 1 641 63 63 ILE HG12 H 0.931 0.009 2 642 63 63 ILE HG13 H 1.495 0.003 2 643 63 63 ILE HG2 H 0.736 0.002 1 644 63 63 ILE HD1 H 0.846 0.004 1 645 63 63 ILE C C 175.873 0.2 1 646 63 63 ILE CA C 61.617 0.066 1 647 63 63 ILE CB C 40.346 0.027 1 648 63 63 ILE CG1 C 27.532 0.055 1 649 63 63 ILE CG2 C 17.252 0.032 1 650 63 63 ILE CD1 C 13.986 0.04 1 651 63 63 ILE N N 124.790 0.013 1 652 64 64 VAL H H 9.175 0.003 1 653 64 64 VAL HA H 4.407 0.001 1 654 64 64 VAL HB H 1.844 0.007 1 655 64 64 VAL HG1 H 0.893 0.014 2 656 64 64 VAL HG2 H 0.866 0.002 2 657 64 64 VAL C C 174.244 0.2 1 658 64 64 VAL CA C 61.499 0.076 1 659 64 64 VAL CB C 35.545 0.054 1 660 64 64 VAL CG1 C 21.538 0.051 2 661 64 64 VAL CG2 C 21.457 0.056 2 662 64 64 VAL N N 127.316 0.008 1 663 65 65 GLU H H 8.783 0.003 1 664 65 65 GLU HA H 4.636 0.002 1 665 65 65 GLU HB2 H 1.877 0.008 1 666 65 65 GLU HG2 H 2.108 0.001 2 667 65 65 GLU HG3 H 1.915 0.005 2 668 65 65 GLU C C 176.878 0.2 1 669 65 65 GLU CA C 55.616 0.04 1 670 65 65 GLU CB C 31.014 0.021 1 671 65 65 GLU CG C 36.024 0.041 1 672 65 65 GLU N N 129.519 0.007 1 673 66 66 MET H H 9.070 0.003 1 674 66 66 MET HA H 4.751 0.008 1 675 66 66 MET HB2 H 2.511 0.002 2 676 66 66 MET HB3 H 1.575 0.003 2 677 66 66 MET HG2 H 2.777 0.004 2 678 66 66 MET HG3 H 2.371 0.003 2 679 66 66 MET HE H 1.913 0.004 1 680 66 66 MET C C 175.004 0.2 1 681 66 66 MET CA C 53.549 0.052 1 682 66 66 MET CB C 32.644 0.045 1 683 66 66 MET CG C 32.465 0.056 1 684 66 66 MET CE C 20.187 0.019 1 685 66 66 MET N N 124.666 0.011 1 686 67 67 THR H H 7.233 0.005 1 687 67 67 THR HA H 4.354 0.004 1 688 67 67 THR HB H 4.585 0.004 1 689 67 67 THR HG2 H 1.019 0.006 1 690 67 67 THR C C 174.866 0.2 1 691 67 67 THR CA C 59.974 0.048 1 692 67 67 THR CB C 71.172 0.068 1 693 67 67 THR CG2 C 21.324 0.066 1 694 67 67 THR N N 114.631 0.012 1 695 68 68 ASP H H 8.754 0.002 1 696 68 68 ASP HA H 4.828 0.003 1 697 68 68 ASP HB2 H 2.710 0.006 1 698 68 68 ASP C C 176.559 0.2 1 699 68 68 ASP CA C 55.670 0.024 1 700 68 68 ASP CB C 40.831 0.045 1 701 68 68 ASP N N 119.612 0.006 1 702 69 69 GLU H H 8.104 0.003 1 703 69 69 GLU HA H 4.095 0.009 1 704 69 69 GLU HB2 H 1.864 0.006 2 705 69 69 GLU HB3 H 2.015 0.013 2 706 69 69 GLU HG2 H 2.264 0.006 1 707 69 69 GLU C C 177.085 0.2 1 708 69 69 GLU CA C 58.051 0.023 1 709 69 69 GLU CB C 29.912 0.037 1 710 69 69 GLU CG C 36.627 0.023 1 711 69 69 GLU N N 118.273 0.016 1 712 70 70 ILE H H 7.562 0.004 1 713 70 70 ILE HA H 4.100 0.003 1 714 70 70 ILE HB H 1.915 0.004 1 715 70 70 ILE HG12 H 1.452 0.004 2 716 70 70 ILE HG13 H 1.364 0.005 2 717 70 70 ILE HG2 H 0.886 0.004 1 718 70 70 ILE HD1 H 0.806 0.007 1 719 70 70 ILE C C 174.913 0.2 1 720 70 70 ILE CA C 61.009 0.054 1 721 70 70 ILE CB C 38.868 0.026 1 722 70 70 ILE CG1 C 27.763 0.033 1 723 70 70 ILE CG2 C 17.822 0.03 1 724 70 70 ILE CD1 C 12.094 0.035 1 725 70 70 ILE N N 118.414 0.01 1 726 71 71 TYR H H 7.712 0.003 1 727 71 71 TYR HA H 4.372 0.002 1 728 71 71 TYR HB2 H 2.543 0.003 2 729 71 71 TYR HB3 H 2.323 0.004 2 730 71 71 TYR HD1 H 6.721 0.005 1 731 71 71 TYR HD2 H 6.721 0.005 1 732 71 71 TYR HE1 H 6.614 0.003 1 733 71 71 TYR HE2 H 6.614 0.003 1 734 71 71 TYR C C 173.516 0.2 1 735 71 71 TYR CA C 57.044 0.018 1 736 71 71 TYR CB C 39.540 0.022 1 737 71 71 TYR CD1 C 133.031 0.03 1 738 71 71 TYR CD2 C 133.031 0.03 1 739 71 71 TYR CE1 C 118.059 0.043 1 740 71 71 TYR CE2 C 118.059 0.043 1 741 71 71 TYR N N 120.415 0.01 1 742 72 72 ASN H H 8.020 0.004 1 743 72 72 ASN HA H 4.635 0.002 1 744 72 72 ASN HB2 H 2.781 0.008 2 745 72 72 ASN HB3 H 2.585 0.004 2 746 72 72 ASN HD21 H 7.556 0.002 1 747 72 72 ASN HD22 H 6.787 0.002 1 748 72 72 ASN C C 175.100 0.2 1 749 72 72 ASN CA C 52.750 0.025 1 750 72 72 ASN CB C 39.028 0.043 1 751 72 72 ASN N N 121.851 0.044 1 752 72 72 ASN ND2 N 112.709 0.007 1 753 73 73 THR H H 8.123 0.003 1 754 73 73 THR HA H 4.159 0.003 1 755 73 73 THR HB H 4.230 0.002 1 756 73 73 THR HG2 H 1.083 0.005 1 757 73 73 THR C C 175.463 0.2 1 758 73 73 THR CA C 62.124 0.033 1 759 73 73 THR CB C 69.598 0.028 1 760 73 73 THR CG2 C 21.797 0.028 1 761 73 73 THR N N 115.310 0.008 1 762 74 74 GLY H H 8.289 0.004 1 763 74 74 GLY HA2 H 3.938 0.001 1 764 74 74 GLY C C 173.893 0.007 1 765 74 74 GLY CA C 45.529 0.027 1 766 74 74 GLY N N 110.799 0.011 1 767 75 75 ASP H H 8.175 0.004 1 768 75 75 ASP HA H 4.635 0.003 1 769 75 75 ASP HB2 H 2.692 0.009 2 770 75 75 ASP HB3 H 2.587 0.006 2 771 75 75 ASP C C 176.032 0.2 1 772 75 75 ASP CA C 54.242 0.008 1 773 75 75 ASP CB C 41.165 0.025 1 774 75 75 ASP N N 120.381 0.011 1 775 76 76 ASN H H 8.375 0.003 1 776 76 76 ASN HA H 4.729 0.002 1 777 76 76 ASN HB2 H 2.834 0.002 2 778 76 76 ASN HB3 H 2.721 0.01 2 779 76 76 ASN HD21 H 6.893 0.01 1 780 76 76 ASN HD22 H 7.579 0.002 1 781 76 76 ASN C C 174.254 0.002 1 782 76 76 ASN CA C 53.498 0.032 1 783 76 76 ASN CB C 39.286 0.075 1 784 76 76 ASN N N 119.205 0.022 1 785 76 76 ASN ND2 N 113.210 0.11 1 stop_ save_