data_18471 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for PWWP domain from Trypanosoma brucei ; _BMRB_accession_number 18471 _BMRB_flat_file_name bmr18471.str _Entry_type original _Submission_date 2012-05-17 _Accession_date 2012-05-17 _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 Dai Kun . . 2 Liao Shanhui . . 3 Zhang Jiahai . . 4 Tu Xiaoming . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 549 "13C chemical shifts" 298 "15N chemical shifts" 101 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-24 update BMRB 'update entry citation' 2012-08-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'H, C and N resonance assignments of TbTFIIS2-2 PWWP domain from Trypanosoma brucei.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22836947 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Jiahai . . 2 Dai Kun . . 3 Liao Shanhui . . 4 Tu Xiaoming . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 207 _Page_last 209 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PWWP_domain _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PWWP_domain $PWWP_domain 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_PWWP_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PWWP_domain _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 118 _Mol_residue_sequence ; MIPSFAPGTLVWLKQDRFPW WPGFVMDPDEVRDITLPEGS DVWVCCLPRDSLTLSAANSE DEGQIRYFLPDRDEGMMEEG KLDASCAVAIEEAIQLYEEQ LKAQAGGTNELEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ILE 3 3 PRO 4 4 SER 5 5 PHE 6 6 ALA 7 7 PRO 8 8 GLY 9 9 THR 10 10 LEU 11 11 VAL 12 12 TRP 13 13 LEU 14 14 LYS 15 15 GLN 16 16 ASP 17 17 ARG 18 18 PHE 19 19 PRO 20 20 TRP 21 21 TRP 22 22 PRO 23 23 GLY 24 24 PHE 25 25 VAL 26 26 MET 27 27 ASP 28 28 PRO 29 29 ASP 30 30 GLU 31 31 VAL 32 32 ARG 33 33 ASP 34 34 ILE 35 35 THR 36 36 LEU 37 37 PRO 38 38 GLU 39 39 GLY 40 40 SER 41 41 ASP 42 42 VAL 43 43 TRP 44 44 VAL 45 45 CYS 46 46 CYS 47 47 LEU 48 48 PRO 49 49 ARG 50 50 ASP 51 51 SER 52 52 LEU 53 53 THR 54 54 LEU 55 55 SER 56 56 ALA 57 57 ALA 58 58 ASN 59 59 SER 60 60 GLU 61 61 ASP 62 62 GLU 63 63 GLY 64 64 GLN 65 65 ILE 66 66 ARG 67 67 TYR 68 68 PHE 69 69 LEU 70 70 PRO 71 71 ASP 72 72 ARG 73 73 ASP 74 74 GLU 75 75 GLY 76 76 MET 77 77 MET 78 78 GLU 79 79 GLU 80 80 GLY 81 81 LYS 82 82 LEU 83 83 ASP 84 84 ALA 85 85 SER 86 86 CYS 87 87 ALA 88 88 VAL 89 89 ALA 90 90 ILE 91 91 GLU 92 92 GLU 93 93 ALA 94 94 ILE 95 95 GLN 96 96 LEU 97 97 TYR 98 98 GLU 99 99 GLU 100 100 GLN 101 101 LEU 102 102 LYS 103 103 ALA 104 104 GLN 105 105 ALA 106 106 GLY 107 107 GLY 108 108 THR 109 109 ASN 110 110 GLU 111 111 LEU 112 112 GLU 113 113 HIS 114 114 HIS 115 115 HIS 116 116 HIS 117 117 HIS 118 118 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-23 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value EMBL CBH09455 "hypothetical protein, conserved [Trypanosoma brucei gambiense DAL972]" 93.22 381 98.18 98.18 2.62e-72 GB AAQ15805 "hypothetical protein, conserved [Trypanosoma brucei brucei TREU927]" 93.22 381 100.00 100.00 2.05e-74 GB AAX79611 "hypothetical protein, conserved [Trypanosoma brucei]" 93.22 381 100.00 100.00 2.05e-74 REF XP_011771760 "hypothetical protein, conserved [Trypanosoma brucei gambiense DAL972]" 93.22 381 98.18 98.18 2.62e-72 REF XP_951596 "hypothetical protein [Trypanosoma brucei brucei TREU927]" 93.22 381 100.00 100.00 2.05e-74 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PWWP_domain Kinetoplastids 5691 Eukaryota . Trypanosoma brucei 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 $PWWP_domain 'recombinant technology' . Escherichia coli . Pet22(b) 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 $PWWP_domain 0.6 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '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 Bruker _Model DMX _Field_strength 600 _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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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' 125 . mM pH 6.8 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HNCACB' '3D 1H-15N NOESY' 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 PWWP_domain _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 HA H 4.062 . 1 2 1 1 MET HB2 H 2.044 . 2 3 1 1 MET HB3 H 2.044 . 2 4 1 1 MET HG2 H 2.529 . 2 5 1 1 MET HG3 H 2.529 . 2 6 1 1 MET CA C 52.084 . 1 7 1 1 MET CB C 30.024 . 1 8 1 1 MET CG C 27.559 . 1 9 2 2 ILE H H 8.328 . 1 10 2 2 ILE HA H 4.833 . 1 11 2 2 ILE HB H 1.738 . 1 12 2 2 ILE HG12 H 1.150 . 2 13 2 2 ILE HG13 H 1.150 . 2 14 2 2 ILE HG2 H 0.845 . 1 15 2 2 ILE HD1 H 0.952 . 1 16 2 2 ILE CA C 55.447 . 1 17 2 2 ILE CB C 37.569 . 1 18 2 2 ILE N N 123.014 . 1 19 3 3 PRO HA H 4.355 . 1 20 3 3 PRO HB2 H 2.132 . 2 21 3 3 PRO HB3 H 1.757 . 2 22 3 3 PRO HG2 H 1.970 . 2 23 3 3 PRO HG3 H 1.970 . 2 24 3 3 PRO HD2 H 3.890 . 2 25 3 3 PRO HD3 H 3.687 . 2 26 3 3 PRO CA C 60.386 . 1 27 3 3 PRO CB C 29.201 . 1 28 3 3 PRO CG C 24.588 . 1 29 3 3 PRO CD C 48.208 . 1 30 4 4 SER H H 8.225 . 1 31 4 4 SER HA H 4.354 . 1 32 4 4 SER HB2 H 3.764 . 2 33 4 4 SER HB3 H 3.764 . 2 34 4 4 SER CA C 55.589 . 1 35 4 4 SER CB C 61.054 . 1 36 4 4 SER N N 115.507 . 1 37 5 5 PHE H H 8.365 . 1 38 5 5 PHE HA H 4.541 . 1 39 5 5 PHE HB2 H 2.963 . 2 40 5 5 PHE HB3 H 2.815 . 2 41 5 5 PHE CA C 54.526 . 1 42 5 5 PHE CB C 36.183 . 1 43 5 5 PHE N N 121.200 . 1 44 6 6 ALA H H 8.002 . 1 45 6 6 ALA HB H 1.388 . 1 46 6 6 ALA N N 123.543 . 1 47 7 7 PRO HA H 4.049 . 1 48 7 7 PRO HB2 H 2.186 . 2 49 7 7 PRO HB3 H 2.016 . 2 50 7 7 PRO HG2 H 2.062 . 2 51 7 7 PRO HG3 H 2.062 . 2 52 7 7 PRO HD2 H 2.388 . 2 53 7 7 PRO HD3 H 2.388 . 2 54 7 7 PRO CA C 61.635 . 1 55 7 7 PRO CB C 28.602 . 1 56 7 7 PRO CG C 25.732 . 1 57 7 7 PRO CD C 47.689 . 1 58 8 8 GLY H H 9.625 . 1 59 8 8 GLY HA2 H 4.476 . 2 60 8 8 GLY HA3 H 3.524 . 2 61 8 8 GLY CA C 41.883 . 1 62 8 8 GLY N N 113.942 . 1 63 9 9 THR H H 8.071 . 1 64 9 9 THR HA H 4.210 . 1 65 9 9 THR HB H 4.191 . 1 66 9 9 THR HG2 H 1.530 . 1 67 9 9 THR CA C 62.021 . 1 68 9 9 THR CB C 66.809 . 1 69 9 9 THR CG2 C 18.795 . 1 70 9 9 THR N N 117.710 . 1 71 10 10 LEU H H 9.409 . 1 72 10 10 LEU HA H 5.141 . 1 73 10 10 LEU HB2 H 2.224 . 2 74 10 10 LEU HB3 H 1.320 . 2 75 10 10 LEU HG H 1.933 . 1 76 10 10 LEU HD1 H 0.865 . 2 77 10 10 LEU HD2 H 1.045 . 2 78 10 10 LEU CA C 51.910 . 1 79 10 10 LEU CB C 39.725 . 1 80 10 10 LEU CG C 23.453 . 1 81 10 10 LEU CD1 C 20.631 . 2 82 10 10 LEU CD2 C 20.631 . 2 83 10 10 LEU N N 128.814 . 1 84 11 11 VAL H H 9.111 . 1 85 11 11 VAL HA H 5.299 . 1 86 11 11 VAL HB H 2.404 . 1 87 11 11 VAL HG1 H 0.722 . 2 88 11 11 VAL HG2 H 0.428 . 2 89 11 11 VAL CA C 55.949 . 1 90 11 11 VAL CB C 32.827 . 1 91 11 11 VAL CG1 C 19.826 . 2 92 11 11 VAL CG2 C 14.811 . 2 93 11 11 VAL N N 117.450 . 1 94 12 12 TRP H H 9.204 . 1 95 12 12 TRP HA H 5.149 . 1 96 12 12 TRP HB2 H 3.516 . 2 97 12 12 TRP HB3 H 2.806 . 2 98 12 12 TRP CA C 53.268 . 1 99 12 12 TRP CB C 31.550 . 1 100 12 12 TRP N N 117.688 . 1 101 13 13 LEU H H 9.972 . 1 102 13 13 LEU HA H 5.532 . 1 103 13 13 LEU HB2 H 1.943 . 2 104 13 13 LEU HB3 H 1.142 . 2 105 13 13 LEU HG H 1.212 . 1 106 13 13 LEU HD1 H 0.775 . 2 107 13 13 LEU HD2 H 0.600 . 2 108 13 13 LEU CA C 49.803 . 1 109 13 13 LEU CB C 43.824 . 1 110 13 13 LEU CD1 C 23.358 . 2 111 13 13 LEU CD2 C 21.041 . 2 112 13 13 LEU N N 123.309 . 1 113 14 14 LYS H H 9.295 . 1 114 14 14 LYS HA H 4.162 . 1 115 14 14 LYS HB2 H 1.211 . 2 116 14 14 LYS HB3 H 0.997 . 2 117 14 14 LYS HG2 H 1.056 . 2 118 14 14 LYS HG3 H 1.056 . 2 119 14 14 LYS HD2 H 0.622 . 2 120 14 14 LYS HD3 H 0.622 . 2 121 14 14 LYS CA C 50.287 . 1 122 14 14 LYS CB C 28.258 . 1 123 14 14 LYS CG C 20.871 . 1 124 14 14 LYS CD C 24.146 . 1 125 14 14 LYS CE C 39.887 . 1 126 14 14 LYS N N 133.286 . 1 127 15 15 GLN H H 8.280 . 1 128 15 15 GLN HA H 4.532 . 1 129 15 15 GLN HB2 H 2.073 . 2 130 15 15 GLN HB3 H 1.801 . 2 131 15 15 GLN HG2 H 2.042 . 2 132 15 15 GLN HG3 H 2.042 . 2 133 15 15 GLN CA C 50.599 . 1 134 15 15 GLN CB C 29.536 . 1 135 15 15 GLN CG C 31.001 . 1 136 15 15 GLN N N 127.591 . 1 137 16 16 ASP H H 8.728 . 1 138 16 16 ASP HA H 4.176 . 1 139 16 16 ASP HB2 H 2.570 . 2 140 16 16 ASP HB3 H 2.570 . 2 141 16 16 ASP CA C 53.561 . 1 142 16 16 ASP CB C 37.775 . 1 143 16 16 ASP N N 122.752 . 1 144 17 17 ARG H H 8.355 . 1 145 17 17 ARG HA H 3.836 . 1 146 17 17 ARG HB2 H 1.827 . 2 147 17 17 ARG HB3 H 1.664 . 2 148 17 17 ARG HG2 H 1.363 . 2 149 17 17 ARG HG3 H 1.363 . 2 150 17 17 ARG HD2 H 3.063 . 2 151 17 17 ARG HD3 H 3.063 . 2 152 17 17 ARG CA C 54.630 . 1 153 17 17 ARG CB C 24.951 . 1 154 17 17 ARG CD C 40.178 . 1 155 17 17 ARG N N 114.576 . 1 156 18 18 PHE H H 7.860 . 1 157 18 18 PHE HA H 5.052 . 1 158 18 18 PHE HB2 H 3.389 . 2 159 18 18 PHE HB3 H 2.796 . 2 160 18 18 PHE CA C 53.306 . 1 161 18 18 PHE CB C 38.132 . 1 162 18 18 PHE N N 119.316 . 1 163 19 19 PRO HA H 4.730 . 1 164 19 19 PRO HB2 H 2.424 . 2 165 19 19 PRO HB3 H 2.424 . 2 166 19 19 PRO HD2 H 4.183 . 2 167 19 19 PRO HD3 H 4.183 . 2 168 19 19 PRO CA C 59.195 . 1 169 19 19 PRO CB C 28.818 . 1 170 19 19 PRO CG C 24.178 . 1 171 19 19 PRO CD C 47.720 . 1 172 20 20 TRP H H 8.031 . 1 173 20 20 TRP HA H 4.115 . 1 174 20 20 TRP HB2 H 2.946 . 2 175 20 20 TRP HB3 H 2.769 . 2 176 20 20 TRP CA C 57.568 . 1 177 20 20 TRP CB C 26.208 . 1 178 20 20 TRP N N 121.569 . 1 179 21 21 TRP H H 9.223 . 1 180 21 21 TRP HB2 H 3.562 . 2 181 21 21 TRP HB3 H 3.562 . 2 182 21 21 TRP CA C 52.214 . 1 183 21 21 TRP CB C 30.308 . 1 184 21 21 TRP N N 126.349 . 1 185 22 22 PRO HA H 5.141 . 1 186 22 22 PRO HB2 H 1.171 . 2 187 22 22 PRO HB3 H 1.171 . 2 188 22 22 PRO HG2 H 1.342 . 2 189 22 22 PRO HG3 H 1.342 . 2 190 22 22 PRO HD2 H 3.741 . 2 191 22 22 PRO HD3 H 2.899 . 2 192 22 22 PRO CA C 59.137 . 1 193 22 22 PRO CB C 29.832 . 1 194 22 22 PRO CG C 24.779 . 1 195 22 22 PRO CD C 48.280 . 1 196 23 23 GLY H H 8.977 . 1 197 23 23 GLY HA2 H 4.443 . 2 198 23 23 GLY HA3 H 3.771 . 2 199 23 23 GLY CA C 43.275 . 1 200 23 23 GLY N N 109.097 . 1 201 24 24 PHE H H 8.455 . 1 202 24 24 PHE HA H 5.991 . 1 203 24 24 PHE HB2 H 2.851 . 2 204 24 24 PHE HB3 H 2.650 . 2 205 24 24 PHE CA C 51.089 . 1 206 24 24 PHE CB C 39.727 . 1 207 24 24 PHE N N 114.041 . 1 208 25 25 VAL H H 8.537 . 1 209 25 25 VAL HA H 4.302 . 1 210 25 25 VAL HB H 2.189 . 1 211 25 25 VAL HG1 H 1.107 . 2 212 25 25 VAL HG2 H 0.968 . 2 213 25 25 VAL CA C 60.383 . 1 214 25 25 VAL CB C 29.180 . 1 215 25 25 VAL CG1 C 20.023 . 2 216 25 25 VAL CG2 C 18.190 . 2 217 25 25 VAL N N 121.619 . 1 218 26 26 MET H H 8.853 . 1 219 26 26 MET HA H 4.666 . 1 220 26 26 MET HB2 H 1.859 . 2 221 26 26 MET HB3 H 1.859 . 2 222 26 26 MET HG2 H 2.225 . 2 223 26 26 MET HG3 H 2.225 . 2 224 26 26 MET CA C 51.028 . 1 225 26 26 MET CB C 30.197 . 1 226 26 26 MET CG C 29.221 . 1 227 26 26 MET N N 129.683 . 1 228 27 27 ASP H H 8.827 . 1 229 27 27 ASP HA H 4.106 . 1 230 27 27 ASP HB2 H 2.896 . 2 231 27 27 ASP HB3 H 2.634 . 2 232 27 27 ASP CA C 48.769 . 1 233 27 27 ASP CB C 38.979 . 1 234 27 27 ASP N N 123.690 . 1 235 28 28 PRO HA H 4.329 . 1 236 28 28 PRO HB2 H 2.551 . 2 237 28 28 PRO HB3 H 2.202 . 2 238 28 28 PRO HD2 H 4.128 . 2 239 28 28 PRO HD3 H 4.128 . 2 240 28 28 PRO CA C 62.024 . 1 241 28 28 PRO CB C 29.080 . 1 242 28 28 PRO CG C 24.665 . 1 243 28 28 PRO CD C 48.220 . 1 244 29 29 ASP H H 8.725 . 1 245 29 29 ASP HA H 4.500 . 1 246 29 29 ASP HB2 H 2.646 . 2 247 29 29 ASP HB3 H 2.646 . 2 248 29 29 ASP CA C 53.317 . 1 249 29 29 ASP CB C 37.476 . 1 250 29 29 ASP N N 117.898 . 1 251 30 30 GLU H H 8.062 . 1 252 30 30 GLU HA H 4.268 . 1 253 30 30 GLU HB2 H 2.245 . 2 254 30 30 GLU HB3 H 2.060 . 2 255 30 30 GLU HG2 H 2.330 . 2 256 30 30 GLU HG3 H 2.220 . 2 257 30 30 GLU CA C 53.458 . 1 258 30 30 GLU CB C 27.580 . 1 259 30 30 GLU CG C 33.611 . 1 260 30 30 GLU N N 116.719 . 1 261 31 31 VAL H H 7.183 . 1 262 31 31 VAL HA H 3.971 . 1 263 31 31 VAL HB H 1.804 . 1 264 31 31 VAL HG1 H 0.388 . 2 265 31 31 VAL HG2 H 0.065 . 2 266 31 31 VAL CA C 58.438 . 1 267 31 31 VAL CB C 28.229 . 1 268 31 31 VAL CG1 C 18.622 . 2 269 31 31 VAL CG2 C 17.197 . 2 270 31 31 VAL N N 119.423 . 1 271 32 32 ARG H H 7.990 . 1 272 32 32 ARG HA H 4.323 . 1 273 32 32 ARG HB2 H 1.760 . 2 274 32 32 ARG HB3 H 1.760 . 2 275 32 32 ARG HG2 H 1.727 . 2 276 32 32 ARG HG3 H 1.553 . 2 277 32 32 ARG HD2 H 3.132 . 2 278 32 32 ARG HD3 H 3.132 . 2 279 32 32 ARG CA C 53.493 . 1 280 32 32 ARG CB C 28.177 . 1 281 32 32 ARG CG C 23.972 . 1 282 32 32 ARG CD C 40.007 . 1 283 32 32 ARG N N 122.465 . 1 284 33 33 ASP H H 8.680 . 1 285 33 33 ASP HA H 4.403 . 1 286 33 33 ASP HB2 H 2.691 . 2 287 33 33 ASP HB3 H 2.691 . 2 288 33 33 ASP CA C 52.646 . 1 289 33 33 ASP CB C 37.096 . 1 290 33 33 ASP N N 116.156 . 1 291 34 34 ILE H H 7.317 . 1 292 34 34 ILE HA H 4.421 . 1 293 34 34 ILE HB H 1.636 . 1 294 34 34 ILE HG12 H 1.139 . 2 295 34 34 ILE HG13 H 1.139 . 2 296 34 34 ILE HG2 H 0.699 . 1 297 34 34 ILE HD1 H 0.304 . 1 298 34 34 ILE CA C 57.159 . 1 299 34 34 ILE CB C 37.276 . 1 300 34 34 ILE CG1 C 23.123 . 1 301 34 34 ILE CG2 C 14.880 . 1 302 34 34 ILE CD1 C 10.185 . 1 303 34 34 ILE N N 116.883 . 1 304 35 35 THR H H 8.340 . 1 305 35 35 THR HA H 4.607 . 1 306 35 35 THR HB H 4.034 . 1 307 35 35 THR HG2 H 1.232 . 1 308 35 35 THR CA C 58.280 . 1 309 35 35 THR CB C 67.628 . 1 310 35 35 THR CG2 C 18.798 . 1 311 35 35 THR N N 118.599 . 1 312 36 36 LEU H H 8.812 . 1 313 36 36 LEU HA H 4.612 . 1 314 36 36 LEU HG H 1.214 . 1 315 36 36 LEU HD1 H 0.394 . 2 316 36 36 LEU HD2 H 1.041 . 2 317 36 36 LEU CA C 50.934 . 1 318 36 36 LEU CB C 38.722 . 1 319 36 36 LEU N N 129.041 . 1 320 37 37 PRO HA H 4.350 . 1 321 37 37 PRO HB2 H 2.205 . 2 322 37 37 PRO HB3 H 1.763 . 2 323 37 37 PRO HG2 H 1.872 . 2 324 37 37 PRO HG3 H 1.872 . 2 325 37 37 PRO HD2 H 3.636 . 2 326 37 37 PRO HD3 H 3.636 . 2 327 37 37 PRO CA C 58.971 . 1 328 37 37 PRO CB C 28.898 . 1 329 37 37 PRO CG C 24.015 . 1 330 38 38 GLU H H 8.443 . 1 331 38 38 GLU HA H 3.964 . 1 332 38 38 GLU HB2 H 1.913 . 2 333 38 38 GLU HB3 H 1.913 . 2 334 38 38 GLU HG2 H 2.235 . 2 335 38 38 GLU HG3 H 2.235 . 2 336 38 38 GLU CA C 55.130 . 1 337 38 38 GLU CB C 26.296 . 1 338 38 38 GLU CG C 32.869 . 1 339 38 38 GLU N N 121.681 . 1 340 39 39 GLY H H 8.983 . 1 341 39 39 GLY HA2 H 4.265 . 2 342 39 39 GLY HA3 H 3.611 . 2 343 39 39 GLY CA C 42.150 . 1 344 39 39 GLY N N 115.156 . 1 345 40 40 SER H H 7.814 . 1 346 40 40 SER HA H 4.323 . 1 347 40 40 SER HB2 H 3.468 . 2 348 40 40 SER HB3 H 3.385 . 2 349 40 40 SER CA C 56.042 . 1 350 40 40 SER CB C 62.675 . 1 351 40 40 SER N N 116.062 . 1 352 41 41 ASP H H 9.309 . 1 353 41 41 ASP HA H 4.630 . 1 354 41 41 ASP HB2 H 2.812 . 2 355 41 41 ASP HB3 H 2.555 . 2 356 41 41 ASP CA C 50.606 . 1 357 41 41 ASP CB C 38.635 . 1 358 41 41 ASP N N 118.748 . 1 359 42 42 VAL H H 8.115 . 1 360 42 42 VAL HA H 4.570 . 1 361 42 42 VAL HB H 1.997 . 1 362 42 42 VAL HG1 H 0.852 . 2 363 42 42 VAL HG2 H 0.700 . 2 364 42 42 VAL CA C 56.800 . 1 365 42 42 VAL CB C 33.275 . 1 366 42 42 VAL CG1 C 19.278 . 2 367 42 42 VAL CG2 C 16.963 . 2 368 42 42 VAL N N 117.708 . 1 369 43 43 TRP H H 8.865 . 1 370 43 43 TRP HA H 5.048 . 1 371 43 43 TRP HB2 H 2.982 . 2 372 43 43 TRP HB3 H 2.863 . 2 373 43 43 TRP CA C 52.197 . 1 374 43 43 TRP CB C 29.559 . 1 375 43 43 TRP N N 121.795 . 1 376 44 44 VAL H H 9.394 . 1 377 44 44 VAL HA H 4.282 . 1 378 44 44 VAL HB H 1.751 . 1 379 44 44 VAL HG1 H 0.582 . 2 380 44 44 VAL CA C 57.651 . 1 381 44 44 VAL CB C 31.144 . 1 382 44 44 VAL CG1 C 19.178 . 2 383 44 44 VAL N N 122.518 . 1 384 45 45 CYS H H 8.799 . 1 385 45 45 CYS HA H 4.785 . 1 386 45 45 CYS HB2 H 1.987 . 2 387 45 45 CYS HB3 H 1.492 . 2 388 45 45 CYS CA C 53.532 . 1 389 45 45 CYS CB C 24.661 . 1 390 45 45 CYS N N 127.046 . 1 391 46 46 CYS H H 8.782 . 1 392 46 46 CYS HA H 4.525 . 1 393 46 46 CYS HB2 H 2.685 . 2 394 46 46 CYS HB3 H 2.685 . 2 395 46 46 CYS CA C 58.113 . 1 396 46 46 CYS CB C 25.078 . 1 397 46 46 CYS N N 125.264 . 1 398 47 47 LEU H H 7.925 . 1 399 47 47 LEU HA H 4.149 . 1 400 47 47 LEU HB2 H 1.712 . 2 401 47 47 LEU HB3 H 1.712 . 2 402 47 47 LEU HG H 1.221 . 1 403 47 47 LEU HD1 H 0.754 . 2 404 47 47 LEU CB C 38.333 . 1 405 47 47 LEU N N 123.398 . 1 406 48 48 PRO HA H 4.832 . 1 407 48 48 PRO HB2 H 2.467 . 2 408 48 48 PRO HB3 H 2.243 . 2 409 48 48 PRO HG2 H 1.947 . 2 410 48 48 PRO HG3 H 1.947 . 2 411 48 48 PRO HD2 H 3.798 . 2 412 48 48 PRO HD3 H 3.798 . 2 413 48 48 PRO CA C 58.816 . 1 414 48 48 PRO CB C 33.671 . 1 415 48 48 PRO CG C 21.825 . 1 416 48 48 PRO CD C 49.457 . 1 417 49 49 ARG H H 10.926 . 1 418 49 49 ARG HA H 3.972 . 1 419 49 49 ARG HB2 H 1.915 . 2 420 49 49 ARG HB3 H 1.915 . 2 421 49 49 ARG HG2 H 1.747 . 2 422 49 49 ARG HG3 H 1.747 . 2 423 49 49 ARG HD2 H 3.175 . 2 424 49 49 ARG HD3 H 3.175 . 2 425 49 49 ARG CA C 56.516 . 1 426 49 49 ARG CB C 26.831 . 1 427 49 49 ARG CG C 24.689 . 1 428 49 49 ARG CD C 40.274 . 1 429 49 49 ARG N N 124.287 . 1 430 50 50 ASP H H 8.550 . 1 431 50 50 ASP HA H 4.498 . 1 432 50 50 ASP HB2 H 2.687 . 2 433 50 50 ASP HB3 H 2.704 . 2 434 50 50 ASP CA C 51.972 . 1 435 50 50 ASP CB C 37.254 . 1 436 50 50 ASP N N 116.628 . 1 437 51 51 SER H H 7.983 . 1 438 51 51 SER HA H 4.519 . 1 439 51 51 SER HB2 H 3.838 . 2 440 51 51 SER HB3 H 3.659 . 2 441 51 51 SER CA C 54.046 . 1 442 51 51 SER CB C 60.479 . 1 443 51 51 SER N N 115.989 . 1 444 52 52 LEU H H 7.769 . 1 445 52 52 LEU HA H 4.433 . 1 446 52 52 LEU HB2 H 1.736 . 2 447 52 52 LEU HB3 H 1.329 . 2 448 52 52 LEU HD1 H 0.878 . 2 449 52 52 LEU CA C 52.770 . 1 450 52 52 LEU CB C 38.188 . 1 451 52 52 LEU CD1 C 22.725 . 2 452 52 52 LEU CD2 C 22.725 . 2 453 52 52 LEU N N 121.679 . 1 454 53 53 THR H H 7.717 . 1 455 53 53 THR HA H 4.320 . 1 456 53 53 THR HB H 3.846 . 1 457 53 53 THR HG2 H 0.985 . 1 458 53 53 THR CA C 58.105 . 1 459 53 53 THR CB C 68.053 . 1 460 53 53 THR CG2 C 18.560 . 1 461 53 53 THR N N 114.725 . 1 462 54 54 LEU H H 8.476 . 1 463 54 54 LEU HA H 5.073 . 1 464 54 54 LEU HB2 H 1.355 . 2 465 54 54 LEU HB3 H 1.355 . 2 466 54 54 LEU HD1 H 0.537 . 2 467 54 54 LEU HD2 H 0.372 . 2 468 54 54 LEU CA C 51.112 . 1 469 54 54 LEU CB C 41.301 . 1 470 54 54 LEU CD1 C 24.243 . 2 471 54 54 LEU CD2 C 21.798 . 2 472 54 54 LEU N N 126.462 . 1 473 55 55 SER H H 9.300 . 1 474 55 55 SER HA H 4.783 . 1 475 55 55 SER HB2 H 3.593 . 2 476 55 55 SER HB3 H 3.372 . 2 477 55 55 SER CA C 54.723 . 1 478 55 55 SER CB C 63.311 . 1 479 55 55 SER N N 120.280 . 1 480 56 56 ALA H H 8.646 . 1 481 56 56 ALA HA H 4.783 . 1 482 56 56 ALA HB H 0.769 . 1 483 56 56 ALA CA C 47.989 . 1 484 56 56 ALA CB C 17.735 . 1 485 56 56 ALA N N 127.762 . 1 486 57 57 ALA H H 8.772 . 1 487 57 57 ALA HA H 4.555 . 1 488 57 57 ALA HB H 0.897 . 1 489 57 57 ALA CA C 47.805 . 1 490 57 57 ALA CB C 20.333 . 1 491 57 57 ALA N N 120.839 . 1 492 58 58 ASN H H 7.928 . 1 493 58 58 ASN HA H 5.022 . 1 494 58 58 ASN HB2 H 3.058 . 2 495 58 58 ASN HB3 H 2.971 . 2 496 58 58 ASN CA C 48.037 . 1 497 58 58 ASN CB C 36.022 . 1 498 58 58 ASN N N 118.254 . 1 499 59 59 SER H H 10.942 . 1 500 59 59 SER HA H 3.563 . 1 501 59 59 SER HB2 H 3.743 . 2 502 59 59 SER HB3 H 3.635 . 2 503 59 59 SER CA C 58.523 . 1 504 59 59 SER CB C 59.134 . 1 505 59 59 SER N N 122.073 . 1 506 60 60 GLU H H 7.646 . 1 507 60 60 GLU HA H 4.278 . 1 508 60 60 GLU HB2 H 2.152 . 2 509 60 60 GLU HB3 H 1.893 . 2 510 60 60 GLU CA C 53.375 . 1 511 60 60 GLU CB C 26.669 . 1 512 60 60 GLU CG C 33.318 . 1 513 60 60 GLU N N 118.823 . 1 514 61 61 ASP H H 8.105 . 1 515 61 61 ASP HA H 4.845 . 1 516 61 61 ASP HB2 H 3.429 . 2 517 61 61 ASP HB3 H 2.396 . 2 518 61 61 ASP CA C 49.597 . 1 519 61 61 ASP CB C 38.033 . 1 520 61 61 ASP N N 120.603 . 1 521 62 62 GLU H H 8.959 . 1 522 62 62 GLU HA H 4.740 . 1 523 62 62 GLU HB2 H 2.432 . 2 524 62 62 GLU HB3 H 2.204 . 2 525 62 62 GLU HG2 H 2.467 . 2 526 62 62 GLU HG3 H 2.467 . 2 527 62 62 GLU CA C 54.978 . 1 528 62 62 GLU CB C 26.123 . 1 529 62 62 GLU CG C 33.459 . 1 530 62 62 GLU N N 127.707 . 1 531 63 63 GLY H H 8.906 . 1 532 63 63 GLY HA2 H 4.447 . 2 533 63 63 GLY HA3 H 3.725 . 2 534 63 63 GLY CA C 42.384 . 1 535 63 63 GLY N N 106.493 . 1 536 64 64 GLN H H 8.195 . 1 537 64 64 GLN HA H 4.433 . 1 538 64 64 GLN HB2 H 1.861 . 2 539 64 64 GLN HB3 H 1.861 . 2 540 64 64 GLN HG2 H 2.424 . 2 541 64 64 GLN HG3 H 2.204 . 2 542 64 64 GLN CA C 53.702 . 1 543 64 64 GLN CB C 29.364 . 1 544 64 64 GLN CG C 31.746 . 1 545 64 64 GLN N N 119.689 . 1 546 65 65 ILE H H 8.321 . 1 547 65 65 ILE HA H 5.780 . 1 548 65 65 ILE HB H 1.360 . 1 549 65 65 ILE HG2 H 0.548 . 1 550 65 65 ILE HD1 H 0.174 . 1 551 65 65 ILE CA C 55.813 . 1 552 65 65 ILE CB C 38.649 . 1 553 65 65 ILE CD1 C 11.446 . 1 554 65 65 ILE N N 118.087 . 1 555 66 66 ARG H H 8.692 . 1 556 66 66 ARG HA H 4.900 . 1 557 66 66 ARG HB2 H 2.048 . 2 558 66 66 ARG HB3 H 1.279 . 2 559 66 66 ARG HG2 H 1.691 . 2 560 66 66 ARG HG3 H 1.437 . 2 561 66 66 ARG HD2 H 2.452 . 2 562 66 66 ARG HD3 H 2.452 . 2 563 66 66 ARG CA C 50.708 . 1 564 66 66 ARG CB C 33.067 . 1 565 66 66 ARG CG C 23.924 . 1 566 66 66 ARG CD C 40.146 . 1 567 66 66 ARG N N 123.602 . 1 568 67 67 TYR H H 8.989 . 1 569 67 67 TYR HA H 4.451 . 1 570 67 67 TYR HB2 H 3.024 . 2 571 67 67 TYR HB3 H 2.835 . 2 572 67 67 TYR CA C 57.855 . 1 573 67 67 TYR CB C 35.768 . 1 574 67 67 TYR N N 119.901 . 1 575 68 68 PHE H H 8.064 . 1 576 68 68 PHE HA H 4.543 . 1 577 68 68 PHE HB2 H 2.747 . 2 578 68 68 PHE HB3 H 1.965 . 2 579 68 68 PHE CA C 54.817 . 1 580 68 68 PHE CB C 36.276 . 1 581 68 68 PHE N N 123.421 . 1 582 69 69 LEU H H 8.688 . 1 583 69 69 LEU HA H 5.815 . 1 584 69 69 LEU HB2 H 1.623 . 2 585 69 69 LEU HB3 H 1.623 . 2 586 69 69 LEU HG H 1.241 . 1 587 69 69 LEU HD1 H 0.932 . 2 588 69 69 LEU CA C 48.103 . 1 589 69 69 LEU CB C 40.247 . 1 590 69 69 LEU N N 129.629 . 1 591 70 70 PRO HA H 3.651 . 1 592 70 70 PRO HB2 H 1.784 . 2 593 70 70 PRO HB3 H 1.784 . 2 594 70 70 PRO HG2 H 1.534 . 2 595 70 70 PRO HG3 H 1.219 . 2 596 70 70 PRO HD2 H 2.599 . 2 597 70 70 PRO HD3 H 2.221 . 2 598 70 70 PRO CA C 62.065 . 1 599 70 70 PRO CB C 28.564 . 1 600 70 70 PRO CG C 24.627 . 1 601 70 70 PRO CD C 46.291 . 1 602 71 71 ASP H H 8.226 . 1 603 71 71 ASP HA H 4.369 . 1 604 71 71 ASP HB2 H 2.620 . 2 605 71 71 ASP HB3 H 2.620 . 2 606 71 71 ASP CA C 51.884 . 1 607 71 71 ASP CB C 36.941 . 1 608 71 71 ASP N N 114.266 . 1 609 72 72 ARG H H 7.731 . 1 610 72 72 ARG HA H 4.574 . 1 611 72 72 ARG HB2 H 1.879 . 2 612 72 72 ARG HB3 H 1.778 . 2 613 72 72 ARG HG2 H 1.711 . 2 614 72 72 ARG HG3 H 1.711 . 2 615 72 72 ARG HD2 H 3.102 . 2 616 72 72 ARG HD3 H 3.102 . 2 617 72 72 ARG CA C 52.300 . 1 618 72 72 ARG CB C 28.910 . 1 619 72 72 ARG CG C 22.890 . 1 620 72 72 ARG CD C 40.257 . 1 621 72 72 ARG N N 117.929 . 1 622 73 73 ASP H H 7.636 . 1 623 73 73 ASP HA H 4.581 . 1 624 73 73 ASP HB2 H 2.778 . 2 625 73 73 ASP HB3 H 2.442 . 2 626 73 73 ASP CA C 51.762 . 1 627 73 73 ASP CB C 38.017 . 1 628 73 73 ASP N N 119.547 . 1 629 74 74 GLU H H 8.283 . 1 630 74 74 GLU HA H 3.871 . 1 631 74 74 GLU HB2 H 1.974 . 2 632 74 74 GLU HB3 H 1.974 . 2 633 74 74 GLU HG2 H 2.194 . 2 634 74 74 GLU HG3 H 2.194 . 2 635 74 74 GLU CA C 56.961 . 1 636 74 74 GLU CB C 26.392 . 1 637 74 74 GLU CG C 32.977 . 1 638 74 74 GLU N N 120.515 . 1 639 75 75 GLY H H 8.632 . 1 640 75 75 GLY HA2 H 3.777 . 2 641 75 75 GLY HA3 H 3.777 . 2 642 75 75 GLY CA C 44.147 . 1 643 75 75 GLY N N 107.078 . 1 644 76 76 MET H H 7.387 . 1 645 76 76 MET HA H 3.778 . 1 646 76 76 MET HB2 H 1.757 . 2 647 76 76 MET HB3 H 1.366 . 2 648 76 76 MET HG2 H 2.152 . 2 649 76 76 MET HG3 H 2.152 . 2 650 76 76 MET CA C 56.048 . 1 651 76 76 MET CB C 29.186 . 1 652 76 76 MET N N 121.496 . 1 653 77 77 MET H H 8.170 . 1 654 77 77 MET HA H 4.354 . 1 655 77 77 MET HB2 H 2.427 . 2 656 77 77 MET HB3 H 2.427 . 2 657 77 77 MET HG2 H 2.923 . 2 658 77 77 MET HG3 H 2.653 . 2 659 77 77 MET CA C 56.217 . 1 660 77 77 MET CB C 29.811 . 1 661 77 77 MET CG C 30.076 . 1 662 77 77 MET N N 119.408 . 1 663 78 78 GLU H H 8.277 . 1 664 78 78 GLU HA H 3.921 . 1 665 78 78 GLU HB2 H 2.059 . 2 666 78 78 GLU HB3 H 2.059 . 2 667 78 78 GLU HG2 H 2.349 . 2 668 78 78 GLU HG3 H 2.349 . 2 669 78 78 GLU CA C 56.134 . 1 670 78 78 GLU CB C 26.431 . 1 671 78 78 GLU CG C 33.126 . 1 672 78 78 GLU N N 118.002 . 1 673 79 79 GLU H H 7.811 . 1 674 79 79 GLU HA H 4.052 . 1 675 79 79 GLU HB2 H 2.022 . 2 676 79 79 GLU HB3 H 2.022 . 2 677 79 79 GLU HG2 H 2.381 . 2 678 79 79 GLU HG3 H 2.306 . 2 679 79 79 GLU CA C 55.915 . 1 680 79 79 GLU CB C 26.944 . 1 681 79 79 GLU CG C 33.623 . 1 682 79 79 GLU N N 117.477 . 1 683 80 80 GLY H H 8.048 . 1 684 80 80 GLY HA2 H 3.943 . 2 685 80 80 GLY HA3 H 3.943 . 2 686 80 80 GLY CA C 45.673 . 1 687 80 80 GLY N N 108.809 . 1 688 81 81 LYS H H 7.608 . 1 689 81 81 LYS HA H 3.850 . 1 690 81 81 LYS HB2 H 1.865 . 2 691 81 81 LYS HB3 H 1.865 . 2 692 81 81 LYS HG2 H 1.829 . 2 693 81 81 LYS HG3 H 1.829 . 2 694 81 81 LYS HD2 H 1.672 . 2 695 81 81 LYS HD3 H 1.672 . 2 696 81 81 LYS HE2 H 2.912 . 2 697 81 81 LYS HE3 H 2.912 . 2 698 81 81 LYS CA C 55.643 . 1 699 81 81 LYS CB C 29.355 . 1 700 81 81 LYS CG C 23.443 . 1 701 81 81 LYS CD C 26.927 . 1 702 81 81 LYS CE C 38.861 . 1 703 81 81 LYS N N 115.907 . 1 704 82 82 LEU H H 7.166 . 1 705 82 82 LEU HA H 4.167 . 1 706 82 82 LEU HB2 H 1.620 . 2 707 82 82 LEU HB3 H 1.620 . 2 708 82 82 LEU HG H 1.897 . 1 709 82 82 LEU HD1 H 0.962 . 2 710 82 82 LEU HD2 H 0.892 . 2 711 82 82 LEU CA C 52.984 . 1 712 82 82 LEU CB C 38.632 . 1 713 82 82 LEU CD1 C 22.453 . 2 714 82 82 LEU CD2 C 19.361 . 2 715 82 82 LEU N N 117.021 . 1 716 83 83 ASP H H 7.736 . 1 717 83 83 ASP HA H 4.884 . 1 718 83 83 ASP HB2 H 2.930 . 2 719 83 83 ASP HB3 H 2.544 . 2 720 83 83 ASP CA C 49.872 . 1 721 83 83 ASP CB C 41.152 . 1 722 83 83 ASP N N 121.839 . 1 723 84 84 ALA H H 8.837 . 1 724 84 84 ALA HA H 4.074 . 1 725 84 84 ALA HB H 1.495 . 1 726 84 84 ALA CA C 52.746 . 1 727 84 84 ALA CB C 15.780 . 1 728 84 84 ALA N N 127.936 . 1 729 85 85 SER H H 8.322 . 1 730 85 85 SER HA H 4.504 . 1 731 85 85 SER HB2 H 4.304 . 2 732 85 85 SER HB3 H 4.304 . 2 733 85 85 SER CA C 58.242 . 1 734 85 85 SER CB C 60.125 . 1 735 85 85 SER N N 113.389 . 1 736 86 86 CYS H H 8.719 . 1 737 86 86 CYS HA H 3.414 . 1 738 86 86 CYS HB2 H 2.717 . 2 739 86 86 CYS HB3 H 1.732 . 2 740 86 86 CYS CA C 58.966 . 1 741 86 86 CYS CB C 22.721 . 1 742 86 86 CYS N N 127.612 . 1 743 87 87 ALA H H 8.900 . 1 744 87 87 ALA HA H 3.792 . 1 745 87 87 ALA HB H 1.557 . 1 746 87 87 ALA CA C 52.856 . 1 747 87 87 ALA CB C 15.226 . 1 748 87 87 ALA N N 119.496 . 1 749 88 88 VAL H H 7.039 . 1 750 88 88 VAL HA H 3.760 . 1 751 88 88 VAL HB H 2.206 . 1 752 88 88 VAL HG1 H 1.180 . 2 753 88 88 VAL HG2 H 1.051 . 2 754 88 88 VAL CA C 62.873 . 1 755 88 88 VAL CB C 28.914 . 1 756 88 88 VAL CG1 C 19.015 . 2 757 88 88 VAL N N 118.078 . 1 758 89 89 ALA H H 7.716 . 1 759 89 89 ALA HA H 3.724 . 1 760 89 89 ALA HB H 1.247 . 1 761 89 89 ALA CA C 52.752 . 1 762 89 89 ALA CB C 15.958 . 1 763 89 89 ALA N N 122.873 . 1 764 90 90 ILE H H 8.736 . 1 765 90 90 ILE HA H 3.281 . 1 766 90 90 ILE HB H 1.931 . 1 767 90 90 ILE HG12 H 1.134 . 2 768 90 90 ILE HG13 H 1.134 . 2 769 90 90 ILE HG2 H 1.026 . 1 770 90 90 ILE CA C 63.099 . 1 771 90 90 ILE CB C 35.294 . 1 772 90 90 ILE CG2 C 15.327 . 1 773 90 90 ILE CD1 C 12.999 . 1 774 90 90 ILE N N 117.605 . 1 775 91 91 GLU H H 7.628 . 1 776 91 91 GLU HA H 3.998 . 1 777 91 91 GLU HB2 H 2.206 . 2 778 91 91 GLU HB3 H 2.206 . 2 779 91 91 GLU HG2 H 2.456 . 2 780 91 91 GLU HG3 H 2.307 . 2 781 91 91 GLU CA C 56.905 . 1 782 91 91 GLU CB C 26.470 . 1 783 91 91 GLU N N 119.158 . 1 784 92 92 GLU H H 8.327 . 1 785 92 92 GLU HA H 4.002 . 1 786 92 92 GLU HB2 H 2.118 . 2 787 92 92 GLU HB3 H 1.973 . 2 788 92 92 GLU HG2 H 2.669 . 2 789 92 92 GLU HG3 H 2.153 . 2 790 92 92 GLU CA C 56.833 . 1 791 92 92 GLU CB C 27.078 . 1 792 92 92 GLU CG C 34.025 . 1 793 92 92 GLU N N 118.776 . 1 794 93 93 ALA H H 8.579 . 1 795 93 93 ALA HA H 3.673 . 1 796 93 93 ALA HB H 0.537 . 1 797 93 93 ALA CA C 52.210 . 1 798 93 93 ALA CB C 15.305 . 1 799 93 93 ALA N N 123.691 . 1 800 94 94 ILE H H 8.596 . 1 801 94 94 ILE HA H 3.709 . 1 802 94 94 ILE HB H 2.055 . 1 803 94 94 ILE HG2 H 0.998 . 1 804 94 94 ILE CA C 63.246 . 1 805 94 94 ILE CB C 34.852 . 1 806 94 94 ILE CG1 C 27.135 . 1 807 94 94 ILE CG2 C 14.234 . 1 808 94 94 ILE CD1 C 11.006 . 1 809 94 94 ILE N N 118.686 . 1 810 95 95 GLN H H 7.435 . 1 811 95 95 GLN HA H 4.140 . 1 812 95 95 GLN HB2 H 2.211 . 2 813 95 95 GLN HB3 H 2.211 . 2 814 95 95 GLN HG2 H 2.352 . 2 815 95 95 GLN HG3 H 2.352 . 2 816 95 95 GLN CA C 56.171 . 1 817 95 95 GLN CB C 25.097 . 1 818 95 95 GLN CG C 30.663 . 1 819 95 95 GLN N N 118.547 . 1 820 96 96 LEU H H 8.253 . 1 821 96 96 LEU HA H 4.040 . 1 822 96 96 LEU HB2 H 1.939 . 2 823 96 96 LEU HB3 H 1.460 . 2 824 96 96 LEU HG H 1.787 . 1 825 96 96 LEU HD1 H 0.767 . 2 826 96 96 LEU HD2 H 1.047 . 2 827 96 96 LEU CA C 55.005 . 1 828 96 96 LEU CB C 39.143 . 1 829 96 96 LEU CD1 C 22.449 . 2 830 96 96 LEU CD2 C 19.869 . 2 831 96 96 LEU N N 120.379 . 1 832 97 97 TYR H H 9.042 . 1 833 97 97 TYR HA H 3.964 . 1 834 97 97 TYR HB2 H 3.414 . 2 835 97 97 TYR HB3 H 3.214 . 2 836 97 97 TYR CA C 59.167 . 1 837 97 97 TYR CB C 35.759 . 1 838 97 97 TYR N N 123.736 . 1 839 98 98 GLU H H 8.551 . 1 840 98 98 GLU HA H 3.940 . 1 841 98 98 GLU HB2 H 2.272 . 2 842 98 98 GLU HB3 H 2.092 . 2 843 98 98 GLU HG2 H 2.670 . 2 844 98 98 GLU HG3 H 2.395 . 2 845 98 98 GLU CA C 56.630 . 1 846 98 98 GLU CB C 26.297 . 1 847 98 98 GLU CG C 33.560 . 1 848 98 98 GLU N N 118.602 . 1 849 99 99 GLU H H 8.047 . 1 850 99 99 GLU HA H 4.003 . 1 851 99 99 GLU HB2 H 2.134 . 2 852 99 99 GLU HB3 H 2.059 . 2 853 99 99 GLU HG2 H 2.623 . 2 854 99 99 GLU HG3 H 2.623 . 2 855 99 99 GLU CA C 56.311 . 1 856 99 99 GLU CG C 33.234 . 1 857 99 99 GLU N N 119.307 . 1 858 100 100 GLN H H 8.086 . 1 859 100 100 GLN HA H 4.040 . 1 860 100 100 GLN HB2 H 2.210 . 2 861 100 100 GLN HB3 H 2.018 . 2 862 100 100 GLN HG3 H 2.425 . 2 863 100 100 GLN CA C 55.791 . 1 864 100 100 GLN CB C 25.145 . 1 865 100 100 GLN CG C 30.857 . 1 866 100 100 GLN N N 120.935 . 1 867 101 101 LEU H H 7.918 . 1 868 101 101 LEU HA H 3.924 . 1 869 101 101 LEU HB2 H 1.663 . 2 870 101 101 LEU HB3 H 1.441 . 2 871 101 101 LEU HD1 H 0.749 . 2 872 101 101 LEU CA C 54.539 . 1 873 101 101 LEU CB C 38.670 . 1 874 101 101 LEU CD1 C 22.137 . 2 875 101 101 LEU CD2 C 20.003 . 2 876 101 101 LEU N N 120.113 . 1 877 102 102 LYS H H 7.724 . 1 878 102 102 LYS HA H 4.031 . 1 879 102 102 LYS HB2 H 1.857 . 2 880 102 102 LYS HB3 H 1.857 . 2 881 102 102 LYS HG2 H 1.409 . 2 882 102 102 LYS HG3 H 1.409 . 2 883 102 102 LYS HD2 H 1.632 . 2 884 102 102 LYS HD3 H 1.632 . 2 885 102 102 LYS HE2 H 2.936 . 2 886 102 102 LYS HE3 H 2.936 . 2 887 102 102 LYS CA C 55.511 . 1 888 102 102 LYS CB C 29.464 . 1 889 102 102 LYS CG C 22.246 . 1 890 102 102 LYS CD C 26.356 . 1 891 102 102 LYS CE C 38.889 . 1 892 102 102 LYS N N 119.040 . 1 893 103 103 ALA H H 7.789 . 1 894 103 103 ALA HA H 4.185 . 1 895 103 103 ALA HB H 1.451 . 1 896 103 103 ALA CA C 50.747 . 1 897 103 103 ALA CB C 15.591 . 1 898 103 103 ALA N N 121.754 . 1 899 104 104 GLN H H 7.870 . 1 900 104 104 GLN HA H 4.199 . 1 901 104 104 GLN HB2 H 2.079 . 2 902 104 104 GLN HB3 H 2.079 . 2 903 104 104 GLN HG2 H 2.441 . 2 904 104 104 GLN HG3 H 2.441 . 2 905 104 104 GLN CA C 53.575 . 1 906 104 104 GLN CB C 25.921 . 1 907 104 104 GLN CG C 30.711 . 1 908 104 104 GLN N N 117.353 . 1 909 105 105 ALA H H 7.912 . 1 910 105 105 ALA HA H 4.277 . 1 911 105 105 ALA HB H 1.429 . 1 912 105 105 ALA CA C 50.066 . 1 913 105 105 ALA CB C 15.980 . 1 914 105 105 ALA N N 123.226 . 1 915 106 106 GLY H H 8.213 . 1 916 106 106 GLY HA2 H 3.976 . 2 917 106 106 GLY HA3 H 3.976 . 2 918 106 106 GLY CA C 42.423 . 1 919 106 106 GLY N N 107.314 . 1 920 107 107 GLY H H 8.233 . 1 921 107 107 GLY HA2 H 4.020 . 2 922 107 107 GLY HA3 H 4.020 . 2 923 107 107 GLY CA C 42.377 . 1 924 107 107 GLY N N 108.637 . 1 925 108 108 THR H H 8.162 . 1 926 108 108 THR HA H 4.247 . 1 927 108 108 THR HG2 H 1.163 . 1 928 108 108 THR CA C 58.995 . 1 929 108 108 THR CB C 66.678 . 1 930 108 108 THR CG2 C 18.727 . 1 931 108 108 THR N N 113.360 . 1 932 109 109 ASN H H 8.560 . 1 933 109 109 ASN HA H 4.692 . 1 934 109 109 ASN HB2 H 2.779 . 2 935 109 109 ASN HB3 H 2.779 . 2 936 109 109 ASN CA C 50.410 . 1 937 109 109 ASN CB C 35.794 . 1 938 109 109 ASN N N 120.939 . 1 939 110 110 GLU H H 8.433 . 1 940 110 110 GLU HA H 4.191 . 1 941 110 110 GLU HB2 H 2.002 . 2 942 110 110 GLU HB3 H 1.944 . 2 943 110 110 GLU HG2 H 2.236 . 2 944 110 110 GLU HG3 H 2.236 . 2 945 110 110 GLU CA C 54.015 . 1 946 110 110 GLU CB C 27.056 . 1 947 110 110 GLU CG C 32.971 . 1 948 110 110 GLU N N 121.415 . 1 stop_ save_