data_25663 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF THE LINK MODULE OF HUMAN TSG-6 IN PRESENCE OF A CHONDROITIN 4-SULFATE HEXASACCHARIDE ; _BMRB_accession_number 25663 _BMRB_flat_file_name bmr25663.str _Entry_type original _Submission_date 2015-06-23 _Accession_date 2015-06-23 _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 Park Younghee . . 2 Prestegard James H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 575 "13C chemical shifts" 358 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-16 update BMRB 'update entry citation' 2016-01-11 original author 'original release' stop_ _Original_release_date 2016-01-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR insight into the multiple glycosaminoglycan binding modes of the Link module from human TSG-6 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26685054 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Park Younghee . . 2 Jowitt Thomas A. . 3 Day Anthony J. . 4 Prestegard James H. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 55 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 262 _Page_last 276 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Link HUMAN TSG-6' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Link-TSG-6 $Link-TSG-6 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_Link-TSG-6 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Link-TSG-6 _Molecular_mass 10946.665 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; GVYHREARSGKYKLTYAEAK AVCEFEGGHLATYKQLEAAR KIGFHVCAAGWMAKGRVGYP IVKPGPNCGFGKTGIIDYGI RLNRSERWDAYCYNPHAK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 VAL 3 TYR 4 HIS 5 ARG 6 GLU 7 ALA 8 ARG 9 SER 10 GLY 11 LYS 12 TYR 13 LYS 14 LEU 15 THR 16 TYR 17 ALA 18 GLU 19 ALA 20 LYS 21 ALA 22 VAL 23 CYS 24 GLU 25 PHE 26 GLU 27 GLY 28 GLY 29 HIS 30 LEU 31 ALA 32 THR 33 TYR 34 LYS 35 GLN 36 LEU 37 GLU 38 ALA 39 ALA 40 ARG 41 LYS 42 ILE 43 GLY 44 PHE 45 HIS 46 VAL 47 CYS 48 ALA 49 ALA 50 GLY 51 TRP 52 MET 53 ALA 54 LYS 55 GLY 56 ARG 57 VAL 58 GLY 59 TYR 60 PRO 61 ILE 62 VAL 63 LYS 64 PRO 65 GLY 66 PRO 67 ASN 68 CYS 69 GLY 70 PHE 71 GLY 72 LYS 73 THR 74 GLY 75 ILE 76 ILE 77 ASP 78 TYR 79 GLY 80 ILE 81 ARG 82 LEU 83 ASN 84 ARG 85 SER 86 GLU 87 ARG 88 TRP 89 ASP 90 ALA 91 TYR 92 CYS 93 TYR 94 ASN 95 PRO 96 HIS 97 ALA 98 LYS 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 $Link-TSG-6 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Link-TSG-6 'recombinant technology' . Escherichia coli BL21(DE3)pLysS pRK172 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C-15N_Link-TSG-6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling MES 50 mM 'natural abundance' NaN3 0.02 % 'natural abundance' $Link-TSG-6 0.5 mM '[U-100% 13C; U-100% 15N]' 'CHONDROITIN 4-SULFATE HEXASACCHARIDE' 0.6 mM 'natural abundance' stop_ save_ save_13C-15N_LinkTSG-6_RDC _Saveframe_category sample _Sample_type solution _Details 'polyacrylamide neutral gel for an alignment media' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling MES 50 mM 'natural abundance' NaN3 0.02 % 'natural abundance' $Link-TSG-6 0.5 mM '[U-100% 13C; U-100% 15N]' 'CHONDROITIN 4-SULFATE HEXASACCHARIDE' 1.0 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.8 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian/Agilent _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian/Agilent _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian/Agilent _Model INOVA _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $13C-15N_Link-TSG-6 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C-15N_Link-TSG-6 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C-15N_Link-TSG-6 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C-15N_Link-TSG-6 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C-15N_Link-TSG-6 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $13C-15N_Link-TSG-6 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $13C-15N_Link-TSG-6 save_ save_2D_IPAP_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP HSQC' _Sample_label $13C-15N_LinkTSG-6_RDC save_ save_2D_IPAP_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP HSQC' _Sample_label $13C-15N_LinkTSG-6_RDC save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6 . pH pressure 1 . atm temperature 298 . 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 water H 1 protons ppm 4.7 external indirect . . . 1 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_ _Software_label $X-PLOR_NIH stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $13C-15N_Link-TSG-6 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Link-TSG-6 _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 3.531 0.003 . 2 1 1 GLY HA3 H 3.823 0.007 . 3 1 1 GLY C C 169.541 0.000 . 4 1 1 GLY CA C 43.388 0.044 . 5 2 2 VAL H H 8.486 0.012 . 6 2 2 VAL HA H 5.257 0.017 . 7 2 2 VAL HB H 1.323 0.025 . 8 2 2 VAL HG1 H 0.853 0.013 . 9 2 2 VAL HG2 H 0.800 0.013 . 10 2 2 VAL C C 174.533 0.000 . 11 2 2 VAL CA C 60.536 0.041 . 12 2 2 VAL CB C 33.278 0.060 . 13 2 2 VAL CG1 C 23.814 0.104 . 14 2 2 VAL CG2 C 23.109 0.088 . 15 2 2 VAL N N 122.742 0.057 . 16 3 3 TYR H H 8.715 0.012 . 17 3 3 TYR HA H 4.964 0.010 . 18 3 3 TYR HB2 H 3.029 0.030 . 19 3 3 TYR HB3 H 2.938 0.010 . 20 3 3 TYR HD1 H 6.743 0.022 . 21 3 3 TYR HD2 H 6.743 0.022 . 22 3 3 TYR HE1 H 6.589 0.000 . 23 3 3 TYR HE2 H 6.589 0.000 . 24 3 3 TYR C C 173.399 0.000 . 25 3 3 TYR CA C 56.073 0.084 . 26 3 3 TYR CB C 40.278 0.106 . 27 3 3 TYR N N 120.172 0.027 . 28 4 4 HIS H H 9.414 0.010 . 29 4 4 HIS HA H 4.929 0.008 . 30 4 4 HIS HB2 H 3.396 0.014 . 31 4 4 HIS HB3 H 3.350 0.008 . 32 4 4 HIS HD2 H 6.373 0.000 . 33 4 4 HIS HE1 H 8.173 0.000 . 34 4 4 HIS C C 172.844 0.000 . 35 4 4 HIS CA C 54.154 0.113 . 36 4 4 HIS CB C 30.961 0.075 . 37 4 4 HIS N N 121.237 0.139 . 38 5 5 ARG H H 8.805 0.023 . 39 5 5 ARG HA H 4.619 0.007 . 40 5 5 ARG HB2 H 1.466 0.013 . 41 5 5 ARG HB3 H 1.466 0.013 . 42 5 5 ARG HG2 H 1.426 0.010 . 43 5 5 ARG HG3 H 1.426 0.010 . 44 5 5 ARG HD2 H 3.464 0.013 . 45 5 5 ARG HD3 H 3.237 0.022 . 46 5 5 ARG HE H 8.755 0.006 . 47 5 5 ARG C C 172.967 0.000 . 48 5 5 ARG CA C 53.177 0.066 . 49 5 5 ARG CB C 33.832 0.169 . 50 5 5 ARG CG C 27.896 0.138 . 51 5 5 ARG CD C 41.705 0.045 . 52 5 5 ARG N N 128.770 0.046 . 53 6 6 GLU H H 8.232 0.019 . 54 6 6 GLU HA H 4.490 0.006 . 55 6 6 GLU HB2 H 1.899 0.012 . 56 6 6 GLU HB3 H 1.752 0.012 . 57 6 6 GLU HG2 H 2.237 0.006 . 58 6 6 GLU HG3 H 1.963 0.010 . 59 6 6 GLU C C 176.264 0.000 . 60 6 6 GLU CA C 53.336 0.071 . 61 6 6 GLU CB C 33.133 0.073 . 62 6 6 GLU CG C 34.976 0.082 . 63 6 6 GLU N N 121.037 0.024 . 64 7 7 ALA H H 8.756 0.015 . 65 7 7 ALA HA H 4.215 0.004 . 66 7 7 ALA HB H 1.500 0.009 . 67 7 7 ALA C C 178.419 0.000 . 68 7 7 ALA CA C 52.182 0.048 . 69 7 7 ALA CB C 20.128 0.083 . 70 7 7 ALA N N 123.438 0.050 . 71 8 8 ARG H H 8.945 0.017 . 72 8 8 ARG HA H 3.998 0.006 . 73 8 8 ARG HB2 H 1.791 0.011 . 74 8 8 ARG HB3 H 1.803 0.000 . 75 8 8 ARG HG2 H 1.695 0.004 . 76 8 8 ARG HG3 H 1.650 0.002 . 77 8 8 ARG HD2 H 3.165 0.003 . 78 8 8 ARG HD3 H 3.168 0.000 . 79 8 8 ARG HE H 7.153 0.000 . 80 8 8 ARG C C 177.448 0.000 . 81 8 8 ARG CA C 58.660 0.046 . 82 8 8 ARG CB C 29.406 0.050 . 83 8 8 ARG CG C 27.239 0.087 . 84 8 8 ARG CD C 43.016 0.063 . 85 8 8 ARG N N 122.559 0.015 . 86 9 9 SER H H 7.445 0.008 . 87 9 9 SER HA H 4.261 0.007 . 88 9 9 SER HB2 H 3.914 0.015 . 89 9 9 SER HB3 H 3.741 0.021 . 90 9 9 SER C C 174.411 0.000 . 91 9 9 SER CA C 58.081 0.044 . 92 9 9 SER CB C 62.972 0.040 . 93 9 9 SER N N 107.309 0.014 . 94 10 10 GLY H H 7.379 0.005 . 95 10 10 GLY HA2 H 3.615 0.003 . 96 10 10 GLY HA3 H 4.513 0.003 . 97 10 10 GLY C C 171.580 0.000 . 98 10 10 GLY CA C 44.036 0.070 . 99 10 10 GLY N N 109.574 0.011 . 100 11 11 LYS H H 8.040 0.005 . 101 11 11 LYS HA H 3.993 0.006 . 102 11 11 LYS HB2 H 1.548 0.008 . 103 11 11 LYS HB3 H 1.381 0.020 . 104 11 11 LYS HG2 H 1.047 0.008 . 105 11 11 LYS HG3 H 0.155 0.008 . 106 11 11 LYS HD2 H 1.298 0.039 . 107 11 11 LYS HD3 H 1.200 0.004 . 108 11 11 LYS HE2 H 2.136 0.005 . 109 11 11 LYS HE3 H 2.136 0.005 . 110 11 11 LYS C C 175.995 0.000 . 111 11 11 LYS CA C 57.374 0.031 . 112 11 11 LYS CB C 34.009 0.103 . 113 11 11 LYS CG C 24.904 0.071 . 114 11 11 LYS CD C 30.399 0.067 . 115 11 11 LYS CE C 41.779 0.024 . 116 11 11 LYS N N 121.683 0.020 . 117 12 12 TYR H H 9.830 0.009 . 118 12 12 TYR HA H 3.990 0.004 . 119 12 12 TYR HB2 H 3.273 0.012 . 120 12 12 TYR HB3 H 3.100 0.011 . 121 12 12 TYR HD1 H 7.233 0.018 . 122 12 12 TYR HD2 H 7.233 0.018 . 123 12 12 TYR HE1 H 7.352 0.000 . 124 12 12 TYR HE2 H 7.352 0.000 . 125 12 12 TYR C C 173.905 0.000 . 126 12 12 TYR CA C 54.397 0.029 . 127 12 12 TYR CB C 32.105 0.047 . 128 12 12 TYR N N 122.956 0.037 . 129 13 13 LYS H H 8.445 0.007 . 130 13 13 LYS HA H 4.577 0.018 . 131 13 13 LYS HB2 H 1.875 0.013 . 132 13 13 LYS HB3 H 1.449 0.016 . 133 13 13 LYS HG2 H 1.013 0.011 . 134 13 13 LYS HG3 H 0.968 0.013 . 135 13 13 LYS HD2 H 1.494 0.009 . 136 13 13 LYS HD3 H 1.247 0.013 . 137 13 13 LYS HE2 H 2.873 0.050 . 138 13 13 LYS HE3 H 2.811 0.010 . 139 13 13 LYS C C 176.999 0.000 . 140 13 13 LYS CA C 55.014 0.083 . 141 13 13 LYS CB C 35.021 0.061 . 142 13 13 LYS CG C 24.014 0.073 . 143 13 13 LYS CD C 28.187 0.079 . 144 13 13 LYS CE C 42.486 0.041 . 145 13 13 LYS N N 114.683 0.018 . 146 14 14 LEU H H 9.479 0.008 . 147 14 14 LEU HA H 5.122 0.007 . 148 14 14 LEU HB2 H 2.612 0.009 . 149 14 14 LEU HB3 H 1.403 0.010 . 150 14 14 LEU HG H 1.977 0.008 . 151 14 14 LEU HD1 H 0.777 0.011 . 152 14 14 LEU HD2 H 0.755 0.003 . 153 14 14 LEU C C 178.304 0.000 . 154 14 14 LEU CA C 54.800 0.036 . 155 14 14 LEU CB C 43.528 0.055 . 156 14 14 LEU CG C 25.898 0.070 . 157 14 14 LEU CD1 C 24.621 0.102 . 158 14 14 LEU CD2 C 26.963 0.077 . 159 14 14 LEU N N 123.176 0.031 . 160 15 15 THR H H 8.792 0.015 . 161 15 15 THR HA H 5.485 0.007 . 162 15 15 THR HB H 4.779 0.012 . 163 15 15 THR HG2 H 1.320 0.006 . 164 15 15 THR C C 174.697 0.000 . 165 15 15 THR CA C 61.722 0.106 . 166 15 15 THR CB C 70.914 0.021 . 167 15 15 THR CG2 C 21.636 0.031 . 168 15 15 THR N N 116.144 0.033 . 169 16 16 TYR H H 7.402 0.015 . 170 16 16 TYR HA H 2.375 0.010 . 171 16 16 TYR HB2 H 2.195 0.006 . 172 16 16 TYR HB3 H 0.834 0.009 . 173 16 16 TYR HD1 H 6.753 0.009 . 174 16 16 TYR HD2 H 6.753 0.009 . 175 16 16 TYR C C 176.133 0.000 . 176 16 16 TYR CA C 61.408 0.050 . 177 16 16 TYR CB C 36.889 0.051 . 178 16 16 TYR N N 120.594 0.027 . 179 17 17 ALA H H 8.545 0.010 . 180 17 17 ALA HA H 3.509 0.013 . 181 17 17 ALA HB H 1.267 0.013 . 182 17 17 ALA C C 181.575 0.000 . 183 17 17 ALA CA C 54.732 0.041 . 184 17 17 ALA CB C 18.124 0.095 . 185 17 17 ALA N N 118.108 0.015 . 186 18 18 GLU H H 7.327 0.013 . 187 18 18 GLU HA H 3.879 0.007 . 188 18 18 GLU HB2 H 2.148 0.014 . 189 18 18 GLU HB3 H 1.971 0.008 . 190 18 18 GLU HG2 H 2.258 0.004 . 191 18 18 GLU HG3 H 2.170 0.010 . 192 18 18 GLU C C 178.624 0.000 . 193 18 18 GLU CA C 58.432 0.065 . 194 18 18 GLU CB C 30.814 0.047 . 195 18 18 GLU CG C 37.274 0.064 . 196 18 18 GLU N N 117.696 0.013 . 197 19 19 ALA H H 8.744 0.009 . 198 19 19 ALA HA H 3.871 0.004 . 199 19 19 ALA HB H 1.522 0.011 . 200 19 19 ALA C C 177.371 0.000 . 201 19 19 ALA CA C 54.955 0.049 . 202 19 19 ALA CB C 19.893 0.075 . 203 19 19 ALA N N 124.629 0.020 . 204 20 20 LYS H H 8.188 0.011 . 205 20 20 LYS HA H 3.435 0.013 . 206 20 20 LYS HB2 H 1.458 0.018 . 207 20 20 LYS HB3 H 1.106 0.012 . 208 20 20 LYS HG2 H 1.259 0.003 . 209 20 20 LYS HG3 H 1.155 0.014 . 210 20 20 LYS HD2 H 1.467 0.013 . 211 20 20 LYS HD3 H 1.467 0.013 . 212 20 20 LYS HE2 H 2.935 0.009 . 213 20 20 LYS HE3 H 2.911 0.013 . 214 20 20 LYS C C 178.017 0.000 . 215 20 20 LYS CA C 60.086 0.035 . 216 20 20 LYS CB C 33.186 0.056 . 217 20 20 LYS CG C 24.713 0.063 . 218 20 20 LYS CD C 30.073 0.000 . 219 20 20 LYS CE C 42.036 0.016 . 220 20 20 LYS N N 117.842 0.026 . 221 21 21 ALA H H 7.382 0.007 . 222 21 21 ALA HA H 4.040 0.004 . 223 21 21 ALA HB H 1.388 0.013 . 224 21 21 ALA C C 180.598 0.000 . 225 21 21 ALA CA C 54.991 0.042 . 226 21 21 ALA CB C 18.071 0.031 . 227 21 21 ALA N N 117.564 0.031 . 228 22 22 VAL H H 8.203 0.005 . 229 22 22 VAL HA H 3.883 0.009 . 230 22 22 VAL HB H 2.108 0.016 . 231 22 22 VAL HG1 H 0.980 0.012 . 232 22 22 VAL HG2 H 0.861 0.025 . 233 22 22 VAL C C 177.921 0.000 . 234 22 22 VAL CA C 66.242 0.042 . 235 22 22 VAL CB C 31.136 0.051 . 236 22 22 VAL CG1 C 23.386 0.080 . 237 22 22 VAL CG2 C 20.840 0.078 . 238 22 22 VAL N N 120.351 0.043 . 239 23 23 CYS H H 7.788 0.009 . 240 23 23 CYS HA H 4.352 0.014 . 241 23 23 CYS HB2 H 2.551 0.016 . 242 23 23 CYS HB3 H 2.389 0.010 . 243 23 23 CYS C C 178.687 0.000 . 244 23 23 CYS CA C 55.224 0.042 . 245 23 23 CYS CB C 33.542 0.062 . 246 23 23 CYS N N 116.368 0.029 . 247 24 24 GLU H H 8.196 0.005 . 248 24 24 GLU HA H 4.259 0.006 . 249 24 24 GLU HB2 H 1.995 0.006 . 250 24 24 GLU HB3 H 1.954 0.013 . 251 24 24 GLU HG2 H 2.584 0.007 . 252 24 24 GLU HG3 H 2.398 0.010 . 253 24 24 GLU C C 180.516 0.000 . 254 24 24 GLU CA C 58.412 0.044 . 255 24 24 GLU CB C 28.855 0.070 . 256 24 24 GLU CG C 36.871 0.068 . 257 24 24 GLU N N 120.341 0.031 . 258 25 25 PHE H H 8.946 0.014 . 259 25 25 PHE HA H 4.267 0.003 . 260 25 25 PHE HB2 H 3.406 0.007 . 261 25 25 PHE HB3 H 3.177 0.006 . 262 25 25 PHE HD1 H 7.255 0.008 . 263 25 25 PHE HD2 H 7.255 0.008 . 264 25 25 PHE HE1 H 7.313 0.001 . 265 25 25 PHE HE2 H 7.313 0.001 . 266 25 25 PHE C C 177.593 0.000 . 267 25 25 PHE CA C 60.845 0.057 . 268 25 25 PHE CB C 39.035 0.065 . 269 25 25 PHE N N 124.937 0.031 . 270 26 26 GLU H H 7.359 0.008 . 271 26 26 GLU HA H 4.090 0.012 . 272 26 26 GLU HB2 H 2.320 0.013 . 273 26 26 GLU HB3 H 1.851 0.010 . 274 26 26 GLU HG2 H 2.812 0.010 . 275 26 26 GLU HG3 H 2.297 0.008 . 276 26 26 GLU C C 175.712 0.000 . 277 26 26 GLU CA C 56.249 0.052 . 278 26 26 GLU CB C 29.418 0.040 . 279 26 26 GLU CG C 37.137 0.066 . 280 26 26 GLU N N 114.486 0.038 . 281 27 27 GLY H H 7.695 0.004 . 282 27 27 GLY HA2 H 3.697 0.004 . 283 27 27 GLY HA3 H 4.219 0.004 . 284 27 27 GLY C C 174.107 0.000 . 285 27 27 GLY CA C 45.426 0.067 . 286 27 27 GLY N N 106.503 0.039 . 287 28 28 GLY H H 7.745 0.005 . 288 28 28 GLY HA2 H 3.933 0.010 . 289 28 28 GLY HA3 H 4.489 0.004 . 290 28 28 GLY C C 172.079 0.000 . 291 28 28 GLY CA C 43.788 0.051 . 292 28 28 GLY N N 109.515 0.051 . 293 29 29 HIS H H 8.412 0.010 . 294 29 29 HIS HA H 4.865 0.012 . 295 29 29 HIS HB2 H 3.607 0.007 . 296 29 29 HIS HB3 H 2.996 0.009 . 297 29 29 HIS HD2 H 7.344 0.011 . 298 29 29 HIS HE1 H 8.388 0.000 . 299 29 29 HIS C C 174.118 0.000 . 300 29 29 HIS CA C 54.169 0.062 . 301 29 29 HIS CB C 33.436 0.077 . 302 29 29 HIS N N 116.220 0.027 . 303 30 30 LEU H H 9.399 0.009 . 304 30 30 LEU HA H 4.912 0.006 . 305 30 30 LEU HB2 H 1.731 0.007 . 306 30 30 LEU HB3 H 1.416 0.006 . 307 30 30 LEU HG H 1.503 0.017 . 308 30 30 LEU HD1 H 0.791 0.024 . 309 30 30 LEU HD2 H 0.869 0.017 . 310 30 30 LEU C C 178.158 0.000 . 311 30 30 LEU CA C 56.817 0.035 . 312 30 30 LEU CB C 42.534 0.047 . 313 30 30 LEU CG C 27.956 0.087 . 314 30 30 LEU CD1 C 27.142 0.141 . 315 30 30 LEU CD2 C 23.979 0.025 . 316 30 30 LEU N N 124.046 0.018 . 317 31 31 ALA H H 9.331 0.012 . 318 31 31 ALA HA H 4.403 0.012 . 319 31 31 ALA HB H 1.243 0.014 . 320 31 31 ALA C C 176.879 0.000 . 321 31 31 ALA CA C 52.006 0.086 . 322 31 31 ALA CB C 19.593 0.066 . 323 31 31 ALA N N 126.730 0.032 . 324 32 32 THR H H 8.511 0.006 . 325 32 32 THR HA H 4.528 0.005 . 326 32 32 THR HB H 4.744 0.032 . 327 32 32 THR HG1 H 5.475 0.000 . 328 32 32 THR HG2 H 1.137 0.008 . 329 32 32 THR C C 174.899 0.000 . 330 32 32 THR CA C 59.818 0.054 . 331 32 32 THR CB C 70.949 0.041 . 332 32 32 THR CG2 C 21.697 0.008 . 333 32 32 THR N N 111.206 0.023 . 334 33 33 TYR H H 8.623 0.013 . 335 33 33 TYR HA H 3.745 0.006 . 336 33 33 TYR HB2 H 3.037 0.009 . 337 33 33 TYR HB3 H 2.721 0.004 . 338 33 33 TYR HD1 H 6.650 0.019 . 339 33 33 TYR HD2 H 6.650 0.019 . 340 33 33 TYR HE1 H 6.568 0.005 . 341 33 33 TYR HE2 H 6.568 0.005 . 342 33 33 TYR C C 176.176 0.000 . 343 33 33 TYR CA C 62.320 0.064 . 344 33 33 TYR CB C 38.737 0.061 . 345 33 33 TYR N N 121.971 0.017 . 346 34 34 LYS H H 8.284 0.011 . 347 34 34 LYS HA H 3.905 0.007 . 348 34 34 LYS HB2 H 1.736 0.033 . 349 34 34 LYS HB3 H 1.677 0.017 . 350 34 34 LYS HG2 H 1.574 0.003 . 351 34 34 LYS HG3 H 1.389 0.009 . 352 34 34 LYS HD2 H 1.652 0.002 . 353 34 34 LYS HD3 H 1.651 0.001 . 354 34 34 LYS HE2 H 2.956 0.006 . 355 34 34 LYS HE3 H 2.956 0.006 . 356 34 34 LYS C C 180.207 0.000 . 357 34 34 LYS CA C 59.854 0.085 . 358 34 34 LYS CB C 32.743 0.072 . 359 34 34 LYS CG C 25.838 0.065 . 360 34 34 LYS CD C 29.256 0.037 . 361 34 34 LYS N N 116.509 0.030 . 362 35 35 GLN H H 7.747 0.009 . 363 35 35 GLN HA H 3.822 0.009 . 364 35 35 GLN HB2 H 2.173 0.008 . 365 35 35 GLN HB3 H 1.419 0.006 . 366 35 35 GLN HG2 H 1.954 0.026 . 367 35 35 GLN HG3 H 1.875 0.014 . 368 35 35 GLN HE21 H 6.697 0.026 . 369 35 35 GLN HE22 H 5.303 0.013 . 370 35 35 GLN C C 179.050 0.000 . 371 35 35 GLN CA C 58.402 0.049 . 372 35 35 GLN CB C 26.715 0.074 . 373 35 35 GLN CG C 33.446 0.068 . 374 35 35 GLN N N 119.270 0.014 . 375 35 35 GLN NE2 N 107.221 0.049 . 376 36 36 LEU H H 8.473 0.009 . 377 36 36 LEU HA H 3.891 0.008 . 378 36 36 LEU HB2 H 1.666 0.009 . 379 36 36 LEU HB3 H 1.131 0.014 . 380 36 36 LEU HG H 1.177 0.013 . 381 36 36 LEU HD1 H 0.221 0.009 . 382 36 36 LEU HD2 H 0.597 0.016 . 383 36 36 LEU C C 177.812 0.000 . 384 36 36 LEU CA C 58.166 0.064 . 385 36 36 LEU CB C 41.981 0.055 . 386 36 36 LEU CG C 27.125 0.024 . 387 36 36 LEU CD1 C 25.959 0.046 . 388 36 36 LEU CD2 C 24.982 0.067 . 389 36 36 LEU N N 122.992 0.014 . 390 37 37 GLU H H 8.526 0.014 . 391 37 37 GLU HA H 4.244 0.011 . 392 37 37 GLU HB2 H 1.787 0.006 . 393 37 37 GLU HB3 H 1.660 0.016 . 394 37 37 GLU HG2 H 2.279 0.018 . 395 37 37 GLU HG3 H 1.984 0.014 . 396 37 37 GLU C C 177.984 0.000 . 397 37 37 GLU CA C 58.018 0.118 . 398 37 37 GLU CB C 28.236 0.083 . 399 37 37 GLU CG C 34.913 0.102 . 400 37 37 GLU N N 120.512 0.043 . 401 38 38 ALA H H 7.806 0.008 . 402 38 38 ALA HA H 3.995 0.009 . 403 38 38 ALA HB H 1.418 0.005 . 404 38 38 ALA C C 180.513 0.000 . 405 38 38 ALA CA C 54.968 0.033 . 406 38 38 ALA CB C 17.792 0.058 . 407 38 38 ALA N N 121.256 0.016 . 408 39 39 ALA H H 7.495 0.011 . 409 39 39 ALA HA H 4.164 0.016 . 410 39 39 ALA HB H 1.336 0.018 . 411 39 39 ALA C C 180.063 0.000 . 412 39 39 ALA CA C 54.064 0.057 . 413 39 39 ALA CB C 17.883 0.055 . 414 39 39 ALA N N 120.185 0.014 . 415 40 40 ARG H H 8.789 0.007 . 416 40 40 ARG HA H 4.658 0.008 . 417 40 40 ARG HB2 H 2.036 0.024 . 418 40 40 ARG HB3 H 1.669 0.011 . 419 40 40 ARG HG2 H 1.647 0.008 . 420 40 40 ARG HG3 H 1.424 0.000 . 421 40 40 ARG HD2 H 3.418 0.006 . 422 40 40 ARG HD3 H 2.334 0.010 . 423 40 40 ARG HE H 9.454 0.009 . 424 40 40 ARG C C 180.610 0.000 . 425 40 40 ARG CA C 58.559 0.083 . 426 40 40 ARG CB C 30.707 0.112 . 427 40 40 ARG CD C 42.270 0.065 . 428 40 40 ARG N N 124.604 0.026 . 429 41 41 LYS H H 8.267 0.006 . 430 41 41 LYS HA H 3.925 0.017 . 431 41 41 LYS HB2 H 1.937 0.020 . 432 41 41 LYS HB3 H 1.872 0.009 . 433 41 41 LYS HG2 H 1.729 0.009 . 434 41 41 LYS HG3 H 1.388 0.011 . 435 41 41 LYS HD2 H 1.665 0.005 . 436 41 41 LYS HD3 H 1.662 0.000 . 437 41 41 LYS HE2 H 2.948 0.018 . 438 41 41 LYS HE3 H 2.948 0.018 . 439 41 41 LYS C C 178.134 0.000 . 440 41 41 LYS CA C 59.409 0.074 . 441 41 41 LYS CB C 32.786 0.079 . 442 41 41 LYS CG C 26.082 0.060 . 443 41 41 LYS CD C 29.856 0.000 . 444 41 41 LYS CE C 41.996 0.000 . 445 41 41 LYS N N 117.810 0.024 . 446 42 42 ILE H H 7.263 0.005 . 447 42 42 ILE HA H 4.581 0.008 . 448 42 42 ILE HB H 2.280 0.015 . 449 42 42 ILE HG12 H 1.584 0.012 . 450 42 42 ILE HG13 H 1.406 0.015 . 451 42 42 ILE HG2 H 0.927 0.007 . 452 42 42 ILE HD1 H 0.896 0.011 . 453 42 42 ILE C C 176.527 0.000 . 454 42 42 ILE CA C 60.751 0.070 . 455 42 42 ILE CB C 37.739 0.043 . 456 42 42 ILE CG1 C 27.270 0.063 . 457 42 42 ILE CG2 C 18.548 0.067 . 458 42 42 ILE CD1 C 14.393 0.035 . 459 42 42 ILE N N 110.889 0.016 . 460 43 43 GLY H H 7.816 0.006 . 461 43 43 GLY HA2 H 3.544 0.007 . 462 43 43 GLY HA3 H 4.565 0.009 . 463 43 43 GLY C C 173.880 0.000 . 464 43 43 GLY CA C 45.585 0.035 . 465 43 43 GLY N N 108.366 0.011 . 466 44 44 PHE H H 8.003 0.015 . 467 44 44 PHE HA H 4.510 0.008 . 468 44 44 PHE HB2 H 2.974 0.010 . 469 44 44 PHE HB3 H 2.384 0.006 . 470 44 44 PHE HD1 H 7.090 0.015 . 471 44 44 PHE HD2 H 7.090 0.015 . 472 44 44 PHE HE1 H 7.311 0.006 . 473 44 44 PHE HE2 H 7.311 0.006 . 474 44 44 PHE HZ H 7.354 0.000 . 475 44 44 PHE C C 171.183 0.000 . 476 44 44 PHE CA C 59.012 0.046 . 477 44 44 PHE CB C 39.986 0.116 . 478 44 44 PHE N N 125.650 0.033 . 479 45 45 HIS H H 7.326 0.012 . 480 45 45 HIS HA H 4.728 0.002 . 481 45 45 HIS HB2 H 2.956 0.009 . 482 45 45 HIS HB3 H 2.707 0.020 . 483 45 45 HIS HD2 H 6.844 0.002 . 484 45 45 HIS HE1 H 8.104 0.019 . 485 45 45 HIS C C 175.134 0.000 . 486 45 45 HIS CA C 55.539 0.262 . 487 45 45 HIS CB C 34.586 0.081 . 488 45 45 HIS N N 126.999 0.062 . 489 46 46 VAL H H 8.147 0.012 . 490 46 46 VAL HA H 3.665 0.005 . 491 46 46 VAL HB H 2.312 0.008 . 492 46 46 VAL HG1 H 0.309 0.015 . 493 46 46 VAL HG2 H 0.165 0.013 . 494 46 46 VAL CA C 61.647 0.019 . 495 46 46 VAL CB C 35.141 0.057 . 496 46 46 VAL CG1 C 22.170 0.087 . 497 46 46 VAL CG2 C 21.577 0.049 . 498 46 46 VAL N N 126.425 0.072 . 499 47 47 CYS H H 8.675 0.024 . 500 47 47 CYS HA H 4.470 0.008 . 501 47 47 CYS HB2 H 3.557 0.018 . 502 47 47 CYS HB3 H 2.217 0.003 . 503 47 47 CYS C C 172.533 0.000 . 504 47 47 CYS CA C 55.259 0.075 . 505 47 47 CYS CB C 44.867 0.132 . 506 47 47 CYS N N 127.308 0.065 . 507 48 48 ALA H H 6.500 0.015 . 508 48 48 ALA HA H 4.278 0.004 . 509 48 48 ALA HB H 1.000 0.009 . 510 48 48 ALA C C 173.936 0.000 . 511 48 48 ALA CA C 51.286 0.037 . 512 48 48 ALA CB C 19.831 0.063 . 513 48 48 ALA N N 120.376 0.040 . 514 49 49 ALA H H 8.424 0.019 . 515 49 49 ALA HA H 3.834 0.011 . 516 49 49 ALA HB H 0.576 0.018 . 517 49 49 ALA C C 176.061 0.000 . 518 49 49 ALA CA C 53.466 0.023 . 519 49 49 ALA CB C 18.332 0.082 . 520 49 49 ALA N N 130.715 0.033 . 521 50 50 GLY H H 8.746 0.011 . 522 50 50 GLY HA2 H 3.456 0.017 . 523 50 50 GLY HA3 H 4.517 0.006 . 524 50 50 GLY C C 170.793 0.000 . 525 50 50 GLY CA C 43.792 0.037 . 526 50 50 GLY N N 107.085 0.020 . 527 51 51 TRP H H 8.596 0.005 . 528 51 51 TRP HA H 4.960 0.005 . 529 51 51 TRP HB2 H 3.519 0.006 . 530 51 51 TRP HB3 H 3.047 0.011 . 531 51 51 TRP HD1 H 7.365 0.006 . 532 51 51 TRP HE1 H 10.287 0.009 . 533 51 51 TRP HE3 H 7.662 0.009 . 534 51 51 TRP HZ2 H 8.139 0.011 . 535 51 51 TRP HH2 H 7.394 0.000 . 536 51 51 TRP C C 174.095 0.000 . 537 51 51 TRP CA C 58.852 0.058 . 538 51 51 TRP CB C 32.034 0.039 . 539 51 51 TRP N N 121.565 0.026 . 540 51 51 TRP NE1 N 131.345 0.023 . 541 52 52 MET H H 9.116 0.007 . 542 52 52 MET HA H 4.945 0.004 . 543 52 52 MET HB2 H 2.584 0.024 . 544 52 52 MET HB3 H 1.985 0.009 . 545 52 52 MET HG2 H 2.647 0.001 . 546 52 52 MET HG3 H 2.363 0.008 . 547 52 52 MET HE H 1.604 0.001 . 548 52 52 MET C C 174.575 0.000 . 549 52 52 MET CA C 54.277 0.071 . 550 52 52 MET CB C 39.146 0.062 . 551 52 52 MET CG C 32.343 0.078 . 552 52 52 MET CE C 16.935 0.012 . 553 52 52 MET N N 118.713 0.016 . 554 53 53 ALA H H 8.517 0.014 . 555 53 53 ALA HA H 4.186 0.010 . 556 53 53 ALA HB H 1.349 0.011 . 557 53 53 ALA C C 178.250 0.000 . 558 53 53 ALA CA C 53.791 0.063 . 559 53 53 ALA CB C 19.462 0.068 . 560 53 53 ALA N N 120.116 0.035 . 561 54 54 LYS H H 8.866 0.013 . 562 54 54 LYS HA H 3.857 0.009 . 563 54 54 LYS HB2 H 2.275 0.009 . 564 54 54 LYS HB3 H 1.992 0.012 . 565 54 54 LYS HG2 H 1.449 0.009 . 566 54 54 LYS HG3 H 1.409 0.013 . 567 54 54 LYS HD2 H 1.696 0.008 . 568 54 54 LYS HD3 H 1.701 0.000 . 569 54 54 LYS HE2 H 2.987 0.012 . 570 54 54 LYS HE3 H 2.987 0.012 . 571 54 54 LYS C C 175.913 0.000 . 572 54 54 LYS CA C 57.608 0.036 . 573 54 54 LYS CB C 29.796 0.081 . 574 54 54 LYS CG C 25.527 0.033 . 575 54 54 LYS CD C 29.096 0.057 . 576 54 54 LYS CE C 42.088 0.000 . 577 54 54 LYS N N 112.641 0.032 . 578 55 55 GLY H H 8.239 0.010 . 579 55 55 GLY HA2 H 3.684 0.004 . 580 55 55 GLY HA3 H 3.939 0.012 . 581 55 55 GLY C C 173.820 0.000 . 582 55 55 GLY CA C 45.933 0.061 . 583 55 55 GLY N N 104.227 0.024 . 584 56 56 ARG H H 6.825 0.019 . 585 56 56 ARG HA H 4.771 0.009 . 586 56 56 ARG HB2 H 1.697 0.006 . 587 56 56 ARG HB3 H 1.635 0.011 . 588 56 56 ARG HD2 H 3.245 0.008 . 589 56 56 ARG HD3 H 3.032 0.009 . 590 56 56 ARG HE H 7.835 0.014 . 591 56 56 ARG C C 173.828 0.000 . 592 56 56 ARG CA C 55.010 0.088 . 593 56 56 ARG CB C 31.939 0.093 . 594 56 56 ARG CD C 43.469 0.066 . 595 56 56 ARG N N 122.045 0.017 . 596 57 57 VAL H H 7.084 0.012 . 597 57 57 VAL HA H 4.632 0.007 . 598 57 57 VAL HB H 0.822 0.010 . 599 57 57 VAL HG1 H -0.334 0.013 . 600 57 57 VAL HG2 H -0.938 0.012 . 601 57 57 VAL C C 173.775 0.000 . 602 57 57 VAL CA C 59.946 0.024 . 603 57 57 VAL CB C 35.191 0.064 . 604 57 57 VAL CG1 C 24.297 0.067 . 605 57 57 VAL CG2 C 21.299 0.055 . 606 57 57 VAL N N 122.581 0.019 . 607 58 58 GLY H H 8.112 0.009 . 608 58 58 GLY HA2 H 3.633 0.004 . 609 58 58 GLY HA3 H 3.855 0.006 . 610 58 58 GLY C C 171.431 0.000 . 611 58 58 GLY CA C 46.285 0.088 . 612 58 58 GLY N N 112.994 0.026 . 613 59 59 TYR H H 7.796 0.007 . 614 59 59 TYR HA H 4.337 0.017 . 615 59 59 TYR HB2 H 3.647 0.007 . 616 59 59 TYR HB3 H 3.148 0.008 . 617 59 59 TYR HD1 H 6.466 0.000 . 618 59 59 TYR HD2 H 6.466 0.000 . 619 59 59 TYR HE1 H 6.626 0.000 . 620 59 59 TYR HE2 H 6.626 0.000 . 621 59 59 TYR CA C 55.972 0.000 . 622 59 59 TYR CB C 34.363 0.051 . 623 59 59 TYR N N 111.540 0.046 . 624 60 60 PRO HA H 4.497 0.009 . 625 60 60 PRO HB2 H 1.834 0.007 . 626 60 60 PRO HB3 H 1.600 0.007 . 627 60 60 PRO HG2 H 1.795 0.011 . 628 60 60 PRO HG3 H 1.795 0.011 . 629 60 60 PRO HD2 H 3.704 0.000 . 630 60 60 PRO HD3 H 3.655 0.009 . 631 60 60 PRO CA C 62.231 0.016 . 632 60 60 PRO CB C 33.314 0.061 . 633 60 60 PRO CG C 26.678 0.080 . 634 60 60 PRO CD C 50.569 0.065 . 635 61 61 ILE HA H 4.444 0.014 . 636 61 61 ILE HB H 2.023 0.013 . 637 61 61 ILE HG12 H 1.331 0.010 . 638 61 61 ILE HG13 H 1.331 0.010 . 639 61 61 ILE HG2 H 0.969 0.006 . 640 61 61 ILE HD1 H 0.533 0.005 . 641 61 61 ILE CA C 56.601 0.128 . 642 61 61 ILE CB C 38.417 0.083 . 643 61 61 ILE CG2 C 18.341 0.053 . 644 61 61 ILE CD1 C 9.658 0.084 . 645 62 62 VAL H H 11.229 0.019 . 646 62 62 VAL HA H 3.935 0.006 . 647 62 62 VAL HB H 2.055 0.012 . 648 62 62 VAL HG1 H 0.924 0.003 . 649 62 62 VAL HG2 H 0.919 0.006 . 650 62 62 VAL CA C 64.377 0.053 . 651 62 62 VAL CB C 34.087 0.025 . 652 62 62 VAL CG1 C 22.984 0.058 . 653 62 62 VAL CG2 C 21.299 0.125 . 654 63 63 LYS H H 7.501 0.016 . 655 63 63 LYS HA H 4.753 0.006 . 656 63 63 LYS HB2 H 1.572 0.014 . 657 63 63 LYS HB3 H 1.405 0.003 . 658 63 63 LYS HG2 H 1.206 0.009 . 659 63 63 LYS HG3 H 1.206 0.009 . 660 63 63 LYS HD2 H 1.429 0.015 . 661 63 63 LYS HD3 H 1.429 0.015 . 662 63 63 LYS HE2 H 2.962 0.011 . 663 63 63 LYS HE3 H 2.721 0.018 . 664 63 63 LYS CA C 52.473 0.014 . 665 63 63 LYS CB C 32.983 0.087 . 666 63 63 LYS CG C 24.409 0.082 . 667 63 63 LYS CD C 29.814 0.000 . 668 63 63 LYS CE C 41.992 0.105 . 669 63 63 LYS N N 122.578 0.035 . 670 64 64 PRO HA H 4.362 0.004 . 671 64 64 PRO HB2 H 2.190 0.031 . 672 64 64 PRO HB3 H 1.870 0.016 . 673 64 64 PRO HG2 H 1.954 0.000 . 674 64 64 PRO HG3 H 1.857 0.030 . 675 64 64 PRO HD2 H 3.699 0.002 . 676 64 64 PRO HD3 H 3.635 0.003 . 677 64 64 PRO CA C 63.124 0.039 . 678 64 64 PRO CB C 32.121 0.000 . 679 64 64 PRO CG C 27.291 0.021 . 680 64 64 PRO CD C 50.565 0.076 . 681 65 65 GLY H H 8.377 0.000 . 682 65 65 GLY HA2 H 3.756 0.009 . 683 65 65 GLY HA3 H 4.361 0.012 . 684 65 65 GLY CA C 45.512 0.025 . 685 66 66 PRO HA H 4.010 0.011 . 686 66 66 PRO HB2 H 2.242 0.013 . 687 66 66 PRO HB3 H 1.871 0.013 . 688 66 66 PRO HG2 H 1.958 0.000 . 689 66 66 PRO HG3 H 1.916 0.020 . 690 66 66 PRO HD2 H 3.624 0.008 . 691 66 66 PRO HD3 H 3.532 0.023 . 692 66 66 PRO C C 177.072 0.000 . 693 66 66 PRO CA C 64.765 0.082 . 694 66 66 PRO CB C 32.121 0.081 . 695 66 66 PRO CG C 27.108 0.088 . 696 66 66 PRO CD C 50.153 0.109 . 697 67 67 ASN H H 8.330 0.014 . 698 67 67 ASN HA H 4.995 0.014 . 699 67 67 ASN HB2 H 2.850 0.022 . 700 67 67 ASN HB3 H 2.627 0.013 . 701 67 67 ASN HD21 H 7.361 0.007 . 702 67 67 ASN HD22 H 6.913 0.037 . 703 67 67 ASN C C 173.872 0.000 . 704 67 67 ASN CA C 52.349 0.071 . 705 67 67 ASN CB C 38.955 0.092 . 706 67 67 ASN N N 114.419 0.024 . 707 67 67 ASN ND2 N 113.511 0.078 . 708 68 68 CYS H H 7.327 0.005 . 709 68 68 CYS HA H 5.034 0.013 . 710 68 68 CYS HB2 H 3.226 0.011 . 711 68 68 CYS HB3 H 2.942 0.009 . 712 68 68 CYS CA C 54.247 0.022 . 713 68 68 CYS CB C 44.260 0.087 . 714 68 68 CYS N N 118.995 0.071 . 715 70 70 PHE HA H 4.305 0.006 . 716 70 70 PHE HB2 H 3.314 0.004 . 717 70 70 PHE HB3 H 3.027 0.008 . 718 70 70 PHE HD1 H 7.207 0.001 . 719 70 70 PHE HD2 H 7.207 0.001 . 720 70 70 PHE CA C 58.889 0.034 . 721 70 70 PHE CB C 36.557 0.094 . 722 71 71 GLY H H 7.339 0.010 . 723 71 71 GLY HA2 H 3.473 0.004 . 724 71 71 GLY HA3 H 3.939 0.007 . 725 71 71 GLY CA C 46.043 0.050 . 726 71 71 GLY N N 105.368 0.054 . 727 72 72 LYS H H 6.946 0.017 . 728 72 72 LYS HA H 4.264 0.004 . 729 72 72 LYS HB2 H 1.684 0.007 . 730 72 72 LYS HB3 H 1.684 0.007 . 731 72 72 LYS HG2 H 1.339 0.007 . 732 72 72 LYS HG3 H 1.339 0.007 . 733 72 72 LYS HD2 H 1.592 0.009 . 734 72 72 LYS HD3 H 1.592 0.009 . 735 72 72 LYS HE2 H 2.920 0.008 . 736 72 72 LYS HE3 H 2.920 0.008 . 737 72 72 LYS C C 175.440 0.000 . 738 72 72 LYS CA C 56.413 0.073 . 739 72 72 LYS CB C 33.686 0.132 . 740 72 72 LYS CG C 25.324 0.000 . 741 72 72 LYS CD C 29.069 0.064 . 742 72 72 LYS CE C 42.073 0.003 . 743 72 72 LYS N N 120.404 0.067 . 744 73 73 THR H H 7.911 0.008 . 745 73 73 THR HA H 4.233 0.010 . 746 73 73 THR HB H 3.996 0.006 . 747 73 73 THR HG2 H 1.025 0.012 . 748 73 73 THR C C 173.774 0.000 . 749 73 73 THR CA C 60.879 0.061 . 750 73 73 THR CB C 70.841 0.046 . 751 73 73 THR CG2 C 21.963 0.012 . 752 73 73 THR N N 110.334 0.032 . 753 74 74 GLY H H 7.904 0.010 . 754 74 74 GLY HA2 H 3.347 0.005 . 755 74 74 GLY HA3 H 4.431 0.023 . 756 74 74 GLY C C 172.715 0.000 . 757 74 74 GLY CA C 43.404 0.036 . 758 74 74 GLY N N 109.589 0.058 . 759 75 75 ILE H H 8.265 0.006 . 760 75 75 ILE HA H 4.221 0.011 . 761 75 75 ILE HB H 1.603 0.011 . 762 75 75 ILE HG12 H 0.905 0.011 . 763 75 75 ILE HG13 H 0.752 0.022 . 764 75 75 ILE HG2 H 0.197 0.009 . 765 75 75 ILE HD1 H 0.058 0.005 . 766 75 75 ILE C C 176.249 0.000 . 767 75 75 ILE CA C 59.422 0.063 . 768 75 75 ILE CB C 36.008 0.098 . 769 75 75 ILE CG1 C 27.408 0.099 . 770 75 75 ILE CG2 C 16.577 0.023 . 771 75 75 ILE CD1 C 11.740 0.021 . 772 75 75 ILE N N 120.787 0.028 . 773 76 76 ILE H H 8.660 0.012 . 774 76 76 ILE HA H 3.587 0.010 . 775 76 76 ILE HB H 0.190 0.003 . 776 76 76 ILE HG12 H 0.912 0.011 . 777 76 76 ILE HG13 H 0.689 0.025 . 778 76 76 ILE HG2 H 0.598 0.010 . 779 76 76 ILE HD1 H 0.265 0.020 . 780 76 76 ILE C C 173.769 0.000 . 781 76 76 ILE CA C 59.599 0.051 . 782 76 76 ILE CB C 33.139 0.101 . 783 76 76 ILE CG1 C 27.596 0.047 . 784 76 76 ILE CG2 C 17.725 0.054 . 785 76 76 ILE CD1 C 9.828 0.043 . 786 76 76 ILE N N 134.542 0.036 . 787 77 77 ASP H H 7.925 0.006 . 788 77 77 ASP HA H 4.790 0.004 . 789 77 77 ASP HB2 H 2.864 0.004 . 790 77 77 ASP HB3 H 2.375 0.004 . 791 77 77 ASP C C 176.390 0.000 . 792 77 77 ASP CA C 52.927 0.040 . 793 77 77 ASP CB C 44.224 0.085 . 794 77 77 ASP N N 126.213 0.037 . 795 78 78 TYR H H 9.313 0.016 . 796 78 78 TYR HA H 4.780 0.010 . 797 78 78 TYR HB2 H 3.093 0.005 . 798 78 78 TYR HB3 H 2.742 0.015 . 799 78 78 TYR HD1 H 6.656 0.041 . 800 78 78 TYR HD2 H 6.656 0.041 . 801 78 78 TYR HE1 H 6.507 0.000 . 802 78 78 TYR HE2 H 6.507 0.000 . 803 78 78 TYR C C 177.025 0.000 . 804 78 78 TYR CA C 54.257 0.000 . 805 78 78 TYR CB C 36.513 0.093 . 806 78 78 TYR N N 126.424 0.043 . 807 79 79 GLY H H 8.880 0.009 . 808 79 79 GLY HA2 H 3.680 0.002 . 809 79 79 GLY HA3 H 4.081 0.004 . 810 79 79 GLY C C 172.389 0.000 . 811 79 79 GLY CA C 44.317 0.070 . 812 79 79 GLY N N 110.776 0.029 . 813 80 80 ILE H H 8.189 0.006 . 814 80 80 ILE HA H 3.897 0.007 . 815 80 80 ILE HB H 1.754 0.011 . 816 80 80 ILE HG12 H 1.480 0.009 . 817 80 80 ILE HG13 H 1.132 0.006 . 818 80 80 ILE HG2 H 0.813 0.006 . 819 80 80 ILE HD1 H 0.769 0.015 . 820 80 80 ILE C C 177.495 0.000 . 821 80 80 ILE CA C 61.293 0.043 . 822 80 80 ILE CB C 36.412 0.051 . 823 80 80 ILE CG1 C 27.553 0.068 . 824 80 80 ILE CG2 C 17.476 0.047 . 825 80 80 ILE CD1 C 11.722 0.050 . 826 80 80 ILE N N 117.437 0.039 . 827 81 81 ARG H H 8.367 0.009 . 828 81 81 ARG HA H 4.367 0.009 . 829 81 81 ARG HB2 H 2.111 0.015 . 830 81 81 ARG HB3 H 2.111 0.015 . 831 81 81 ARG HG2 H 1.892 0.007 . 832 81 81 ARG HG3 H 1.563 0.011 . 833 81 81 ARG HD2 H 2.771 0.010 . 834 81 81 ARG HD3 H 2.773 0.010 . 835 81 81 ARG HE H 9.812 0.026 . 836 81 81 ARG CA C 52.745 0.033 . 837 81 81 ARG CB C 27.133 0.116 . 838 81 81 ARG CG C 25.428 0.051 . 839 81 81 ARG CD C 40.524 0.114 . 840 81 81 ARG N N 128.585 0.029 . 841 82 82 LEU H H 8.226 0.007 . 842 82 82 LEU HA H 4.145 0.005 . 843 82 82 LEU HB2 H 1.647 0.011 . 844 82 82 LEU HB3 H 1.558 0.028 . 845 82 82 LEU HG H 1.685 0.005 . 846 82 82 LEU HD1 H 0.885 0.013 . 847 82 82 LEU HD2 H 0.829 0.019 . 848 82 82 LEU C C 177.546 0.000 . 849 82 82 LEU CA C 56.857 0.041 . 850 82 82 LEU CB C 42.266 0.066 . 851 82 82 LEU CG C 27.198 0.061 . 852 82 82 LEU CD1 C 24.620 0.056 . 853 82 82 LEU CD2 C 23.482 0.082 . 854 83 83 ASN H H 8.628 0.006 . 855 83 83 ASN HA H 4.913 0.009 . 856 83 83 ASN HB2 H 3.302 0.006 . 857 83 83 ASN HB3 H 2.792 0.006 . 858 83 83 ASN HD21 H 7.942 0.006 . 859 83 83 ASN HD22 H 7.048 0.013 . 860 83 83 ASN C C 175.764 0.000 . 861 83 83 ASN CA C 51.627 0.050 . 862 83 83 ASN CB C 37.505 0.049 . 863 83 83 ASN N N 115.779 0.015 . 864 83 83 ASN ND2 N 111.949 0.021 . 865 84 84 ARG H H 8.593 0.007 . 866 84 84 ARG HA H 4.637 0.007 . 867 84 84 ARG HB2 H 2.005 0.009 . 868 84 84 ARG HB3 H 1.849 0.009 . 869 84 84 ARG HG2 H 1.815 0.014 . 870 84 84 ARG HG3 H 1.815 0.014 . 871 84 84 ARG HD2 H 2.845 0.007 . 872 84 84 ARG HD3 H 2.681 0.019 . 873 84 84 ARG HE H 7.413 0.003 . 874 84 84 ARG C C 177.197 0.000 . 875 84 84 ARG CA C 56.695 0.071 . 876 84 84 ARG CB C 29.361 0.060 . 877 84 84 ARG CG C 27.948 0.065 . 878 84 84 ARG CD C 42.919 0.054 . 879 84 84 ARG N N 121.554 0.055 . 880 85 85 SER H H 8.567 0.006 . 881 85 85 SER HA H 4.628 0.009 . 882 85 85 SER HB2 H 4.065 0.004 . 883 85 85 SER HB3 H 4.065 0.004 . 884 85 85 SER C C 174.403 0.000 . 885 85 85 SER CA C 58.827 0.029 . 886 85 85 SER CB C 62.996 0.048 . 887 85 85 SER N N 116.623 0.026 . 888 86 86 GLU H H 7.219 0.016 . 889 86 86 GLU HA H 3.864 0.027 . 890 86 86 GLU HB2 H 2.307 0.010 . 891 86 86 GLU HB3 H 1.744 0.010 . 892 86 86 GLU HG2 H 2.816 0.007 . 893 86 86 GLU HG3 H 2.816 0.007 . 894 86 86 GLU C C 174.422 0.000 . 895 86 86 GLU CA C 57.520 0.023 . 896 86 86 GLU CB C 31.292 0.057 . 897 86 86 GLU CG C 37.042 0.000 . 898 86 86 GLU N N 121.171 0.043 . 899 87 87 ARG H H 7.263 0.006 . 900 87 87 ARG HA H 4.687 0.012 . 901 87 87 ARG HB2 H 1.272 0.014 . 902 87 87 ARG HB3 H 1.097 0.010 . 903 87 87 ARG HG2 H 1.542 0.007 . 904 87 87 ARG HG3 H 1.542 0.007 . 905 87 87 ARG HD2 H 3.042 0.006 . 906 87 87 ARG HD3 H 2.991 0.016 . 907 87 87 ARG HE H 7.163 0.009 . 908 87 87 ARG C C 173.408 0.000 . 909 87 87 ARG CA C 54.387 0.022 . 910 87 87 ARG CB C 31.544 0.086 . 911 87 87 ARG CG C 28.408 0.111 . 912 87 87 ARG CD C 43.632 0.051 . 913 87 87 ARG N N 118.124 0.018 . 914 88 88 TRP H H 8.811 0.004 . 915 88 88 TRP HA H 4.899 0.007 . 916 88 88 TRP HB2 H 2.977 0.012 . 917 88 88 TRP HB3 H 2.283 0.009 . 918 88 88 TRP HD1 H 5.568 0.021 . 919 88 88 TRP HE1 H 10.326 0.069 . 920 88 88 TRP HE3 H 6.151 0.015 . 921 88 88 TRP HZ2 H 7.353 0.000 . 922 88 88 TRP CA C 54.508 0.054 . 923 88 88 TRP CB C 33.610 0.046 . 924 88 88 TRP N N 121.383 0.039 . 925 88 88 TRP NE1 N 128.681 0.055 . 926 89 89 ASP H H 8.552 0.009 . 927 89 89 ASP HA H 5.602 0.008 . 928 89 89 ASP HB2 H 3.169 0.007 . 929 89 89 ASP HB3 H 2.928 0.007 . 930 89 89 ASP C C 173.648 0.000 . 931 89 89 ASP CA C 54.558 0.043 . 932 89 89 ASP CB C 40.438 0.046 . 933 89 89 ASP N N 119.285 0.069 . 934 90 90 ALA H H 8.449 0.012 . 935 90 90 ALA HA H 5.095 0.013 . 936 90 90 ALA HB H 1.198 0.010 . 937 90 90 ALA C C 175.076 0.000 . 938 90 90 ALA CA C 52.089 0.030 . 939 90 90 ALA CB C 23.118 0.051 . 940 90 90 ALA N N 121.014 0.035 . 941 91 91 TYR H H 8.421 0.007 . 942 91 91 TYR HA H 5.072 0.011 . 943 91 91 TYR HB2 H 2.802 0.009 . 944 91 91 TYR HB3 H 2.565 0.008 . 945 91 91 TYR HD1 H 6.936 0.022 . 946 91 91 TYR HD2 H 6.936 0.022 . 947 91 91 TYR HE1 H 7.083 0.003 . 948 91 91 TYR HE2 H 7.083 0.003 . 949 91 91 TYR C C 174.671 0.000 . 950 91 91 TYR CA C 58.787 0.067 . 951 91 91 TYR CB C 40.686 0.092 . 952 91 91 TYR N N 118.243 0.023 . 953 92 92 CYS H H 8.459 0.009 . 954 92 92 CYS HA H 5.263 0.006 . 955 92 92 CYS HB2 H 2.891 0.013 . 956 92 92 CYS HB3 H 0.945 0.019 . 957 92 92 CYS C C 172.698 0.000 . 958 92 92 CYS CA C 50.601 0.058 . 959 92 92 CYS CB C 37.818 0.079 . 960 92 92 CYS N N 119.931 0.046 . 961 93 93 TYR H H 9.410 0.010 . 962 93 93 TYR HA H 4.903 0.013 . 963 93 93 TYR HB2 H 2.765 0.017 . 964 93 93 TYR HB3 H 2.575 0.007 . 965 93 93 TYR HD1 H 6.818 0.019 . 966 93 93 TYR HD2 H 6.818 0.019 . 967 93 93 TYR HE1 H 6.747 0.024 . 968 93 93 TYR HE2 H 6.747 0.024 . 969 93 93 TYR C C 173.902 0.000 . 970 93 93 TYR CA C 57.096 0.130 . 971 93 93 TYR CB C 41.665 0.092 . 972 93 93 TYR N N 120.805 0.073 . 973 94 94 ASN H H 7.832 0.003 . 974 94 94 ASN HA H 4.774 0.013 . 975 94 94 ASN HB2 H 2.802 0.009 . 976 94 94 ASN HB3 H 2.802 0.009 . 977 94 94 ASN HD21 H 7.549 0.002 . 978 94 94 ASN HD22 H 6.886 0.007 . 979 94 94 ASN CA C 49.599 0.009 . 980 94 94 ASN CB C 41.642 0.013 . 981 94 94 ASN N N 124.511 0.040 . 982 94 94 ASN ND2 N 112.953 0.042 . 983 95 95 PRO HA H 4.141 0.004 . 984 95 95 PRO HB2 H 2.253 0.017 . 985 95 95 PRO HB3 H 1.732 0.005 . 986 95 95 PRO HG2 H 2.044 0.002 . 987 95 95 PRO HG3 H 1.528 0.004 . 988 95 95 PRO HD2 H 3.772 0.002 . 989 95 95 PRO HD3 H 3.446 0.007 . 990 95 95 PRO C C 176.345 0.000 . 991 95 95 PRO CA C 63.800 0.056 . 992 95 95 PRO CB C 32.046 0.032 . 993 95 95 PRO CG C 26.490 0.036 . 994 95 95 PRO CD C 51.064 0.047 . 995 96 96 HIS H H 8.354 0.014 . 996 96 96 HIS HA H 4.623 0.009 . 997 96 96 HIS HB2 H 3.259 0.010 . 998 96 96 HIS HB3 H 3.030 0.004 . 999 96 96 HIS HD2 H 7.326 0.006 . 1000 96 96 HIS C C 173.999 0.000 . 1001 96 96 HIS CA C 55.046 0.061 . 1002 96 96 HIS CB C 28.821 0.066 . 1003 96 96 HIS N N 116.009 0.025 . 1004 97 97 ALA H H 7.387 0.009 . 1005 97 97 ALA HA H 4.269 0.005 . 1006 97 97 ALA HB H 1.225 0.010 . 1007 97 97 ALA C C 176.350 0.000 . 1008 97 97 ALA CA C 51.796 0.044 . 1009 97 97 ALA CB C 19.648 0.025 . 1010 97 97 ALA N N 123.775 0.018 . 1011 98 98 LYS H H 8.040 0.010 . 1012 98 98 LYS HA H 3.976 0.004 . 1013 98 98 LYS HB2 H 1.695 0.012 . 1014 98 98 LYS HB3 H 1.626 0.020 . 1015 98 98 LYS HG2 H 1.345 0.015 . 1016 98 98 LYS HG3 H 1.345 0.015 . 1017 98 98 LYS HD2 H 1.655 0.000 . 1018 98 98 LYS HD3 H 1.655 0.000 . 1019 98 98 LYS HE2 H 2.947 0.019 . 1020 98 98 LYS HE3 H 2.947 0.019 . 1021 98 98 LYS CA C 58.042 0.117 . 1022 98 98 LYS CB C 33.273 0.062 . 1023 98 98 LYS CG C 24.800 0.000 . 1024 98 98 LYS CD C 29.203 0.000 . 1025 98 98 LYS CE C 42.092 0.003 . 1026 98 98 LYS N N 127.551 0.010 . stop_ save_