data_7229 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Brak/CXCL14 ; _BMRB_accession_number 7229 _BMRB_flat_file_name bmr7229.str _Entry_type original _Submission_date 2006-07-14 _Accession_date 2006-07-26 _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 Volkman B. F. . 2 Peterson F. C. . 3 Schwarze S. R. . 4 Harder A. G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 464 "13C chemical shifts" 325 "15N chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-10-19 original author 'original release' 2007-01-04 update author 'update the entry citation' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Determinants Involved in the Regulation of CXCL14/BRAK Expression by the 26 S Proteasome ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16987528 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Peterson F. C. . 2 Thorpe J. A. . 3 Harder A. G. . 4 Volkman B. F. . 5 Schwarze S. R. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 363 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 813 _Page_last 822 _Year 2006 _Details . loop_ _Keyword Brak chemokine CXCL14 NMR stop_ save_ ################################## # Molecular system description # ################################## save_system_CXCL14 _Saveframe_category molecular_system _Mol_system_name 'Small inducible cytokine B14' _Abbreviation_common 'Small inducible cytokine B14' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Small inducible cytokine B14' $CXCL14 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CXCL14 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Small inducible cytokine B14' _Abbreviation_common 'Small inducible cytokine B14' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 78 _Mol_residue_sequence ; GSKCKCSRKGPKIRYSDVKK LEMKPKYPHCEEKMVIITTK SVSRYRGQEHCLHPKLQSTK RFIKWYNAWNEKRRVYEE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 GLY 2 1 SER 3 2 LYS 4 3 CYS 5 4 LYS 6 5 CYS 7 6 SER 8 7 ARG 9 8 LYS 10 9 GLY 11 10 PRO 12 11 LYS 13 12 ILE 14 13 ARG 15 14 TYR 16 15 SER 17 16 ASP 18 17 VAL 19 18 LYS 20 19 LYS 21 20 LEU 22 21 GLU 23 22 MET 24 23 LYS 25 24 PRO 26 25 LYS 27 26 TYR 28 27 PRO 29 28 HIS 30 29 CYS 31 30 GLU 32 31 GLU 33 32 LYS 34 33 MET 35 34 VAL 36 35 ILE 37 36 ILE 38 37 THR 39 38 THR 40 39 LYS 41 40 SER 42 41 VAL 43 42 SER 44 43 ARG 45 44 TYR 46 45 ARG 47 46 GLY 48 47 GLN 49 48 GLU 50 49 HIS 51 50 CYS 52 51 LEU 53 52 HIS 54 53 PRO 55 54 LYS 56 55 LEU 57 56 GLN 58 57 SER 59 58 THR 60 59 LYS 61 60 ARG 62 61 PHE 63 62 ILE 64 63 LYS 65 64 TRP 66 65 TYR 67 66 ASN 68 67 ALA 69 68 TRP 70 69 ASN 71 70 GLU 72 71 LYS 73 72 ARG 74 73 ARG 75 74 VAL 76 75 TYR 77 76 GLU 78 77 GLU 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 $CXCL14 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 $CXCL14 'recombinant technology' 'Escherichia coli' Escherichia coli . . 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 $CXCL14 1 mM '[U-15N; U-13C]' 'phosphate buffer' 100 mM . NaCl 150 mM . H2O 95 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2004 loop_ _Task processing stop_ _Details 'Delaglio, F., Grzesiek, S., Vuister, G.W., Zhu, G., Pfeifer, J., Bax, A.' save_ save_SPSCAN _Saveframe_category software _Name SPSCAN _Version 1.1.0 loop_ _Task 'data analysis' stop_ _Details 'Glaser, R.W.' save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3 loop_ _Task 'data analysis' stop_ _Details 'Bartels, C, Xia, T.-H., Billeter, M., Guntert, P., Wuthrich, K.' save_ save_GARANT _Saveframe_category software _Name GARANT _Version 2.1 loop_ _Task 'data analysis' stop_ _Details 'Bartels, C., Billeter, M., Guntert, P., Wuthrich, K.' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Task 'structure solution' stop_ _Details 'Herrmann, T., Guntert, P., Wuthrich, K.' save_ save_XPLOR-NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.9.3 loop_ _Task refinement stop_ _Details 'Schwieters, C.D., Kuszewski, J.J, Tjandra, N., Clore, G.M.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_(AROMATIC)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY (AROMATIC)' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY (AROMATIC)' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 300 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 . external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm . external direct . . . 1.000000000 DSS N 15 'methyl protons' ppm . external 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Small inducible cytokine B14' _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 . 3 LYS CA C 57.957 0.1 1 2 . 3 LYS HA H 4.475 0.02 1 3 . 3 LYS HD3 H 2.012 0.02 2 4 . 3 LYS C C 177.523 0.1 1 5 . 4 CYS N N 115.910 0.1 1 6 . 4 CYS H H 8.450 0.02 1 7 . 4 CYS CA C 56.356 0.1 1 8 . 4 CYS HA H 4.689 0.02 1 9 . 4 CYS CB C 40.301 0.1 1 10 . 4 CYS HB2 H 3.451 0.02 2 11 . 4 CYS HB3 H 2.971 0.02 2 12 . 4 CYS C C 174.896 0.1 1 13 . 5 LYS N N 118.156 0.1 1 14 . 5 LYS H H 7.631 0.02 1 15 . 5 LYS C C 176.330 0.1 1 16 . 6 CYS CB C 40.573 0.1 1 17 . 6 CYS HB2 H 3.332 0.02 2 18 . 6 CYS HB3 H 2.726 0.02 2 19 . 7 SER N N 120.334 0.1 1 20 . 7 SER H H 7.988 0.02 1 21 . 8 ARG N N 122.345 0.1 1 22 . 8 ARG H H 8.363 0.02 1 23 . 9 LYS CA C 56.337 0.1 1 24 . 9 LYS HA H 4.442 0.02 1 25 . 9 LYS CB C 33.273 0.1 1 26 . 9 LYS HB2 H 1.799 0.02 2 27 . 9 LYS HB3 H 1.838 0.02 2 28 . 9 LYS HD3 H 1.424 0.02 2 29 . 9 LYS CE C 42.405 0.1 1 30 . 9 LYS HE3 H 3.043 0.02 2 31 . 9 LYS C C 176.389 0.1 1 32 . 10 GLY N N 111.065 0.1 1 33 . 10 GLY H H 8.257 0.02 1 34 . 10 GLY CA C 44.780 0.1 1 35 . 10 GLY HA2 H 4.290 0.02 2 36 . 10 GLY HA3 H 3.905 0.02 2 37 . 10 GLY C C 171.608 0.1 1 38 . 11 PRO CD C 49.777 0.1 1 39 . 11 PRO CA C 62.423 0.1 1 40 . 11 PRO HA H 4.465 0.02 1 41 . 11 PRO CB C 32.366 0.1 1 42 . 11 PRO HB2 H 1.650 0.02 2 43 . 11 PRO HB3 H 2.087 0.02 2 44 . 11 PRO CG C 26.625 0.1 1 45 . 11 PRO HG2 H 1.482 0.02 2 46 . 11 PRO HG3 H 1.704 0.02 2 47 . 11 PRO HD2 H 3.399 0.02 2 48 . 11 PRO HD3 H 3.589 0.02 2 49 . 11 PRO C C 176.283 0.1 1 50 . 12 LYS N N 121.312 0.1 1 51 . 12 LYS H H 8.406 0.02 1 52 . 12 LYS CA C 56.167 0.1 1 53 . 12 LYS HA H 4.245 0.02 1 54 . 12 LYS CB C 32.161 0.1 1 55 . 12 LYS HB2 H 1.731 0.02 1 56 . 12 LYS HB3 H 1.731 0.02 1 57 . 12 LYS CG C 25.042 0.1 1 58 . 12 LYS HG2 H 1.423 0.02 1 59 . 12 LYS HG3 H 1.423 0.02 1 60 . 12 LYS CD C 29.572 0.1 1 61 . 12 LYS HD2 H 1.669 0.02 1 62 . 12 LYS HD3 H 1.669 0.02 1 63 . 12 LYS CE C 42.191 0.1 1 64 . 12 LYS HE2 H 2.961 0.02 1 65 . 12 LYS HE3 H 2.961 0.02 1 66 . 12 LYS C C 176.080 0.1 1 67 . 13 ILE N N 125.646 0.1 1 68 . 13 ILE H H 7.863 0.02 1 69 . 13 ILE CA C 60.568 0.1 1 70 . 13 ILE HA H 4.080 0.02 1 71 . 13 ILE CB C 40.069 0.1 1 72 . 13 ILE HB H 1.451 0.02 1 73 . 13 ILE HG2 H 0.565 0.02 1 74 . 13 ILE CG2 C 17.930 0.1 1 75 . 13 ILE CG1 C 27.051 0.1 1 76 . 13 ILE HG12 H 1.042 0.02 2 77 . 13 ILE HG13 H 0.478 0.02 2 78 . 13 ILE HD1 H 0.114 0.02 1 79 . 13 ILE CD1 C 13.383 0.1 1 80 . 13 ILE C C 175.646 0.1 1 81 . 14 ARG N N 126.135 0.1 1 82 . 14 ARG H H 8.653 0.02 1 83 . 14 ARG CA C 55.266 0.1 1 84 . 14 ARG HA H 4.300 0.02 1 85 . 14 ARG CB C 31.514 0.1 1 86 . 14 ARG HB2 H 1.797 0.02 2 87 . 14 ARG HB3 H 1.667 0.02 2 88 . 14 ARG CG C 27.307 0.1 1 89 . 14 ARG HG2 H 1.570 0.02 1 90 . 14 ARG HG3 H 1.570 0.02 1 91 . 14 ARG CD C 43.809 0.1 1 92 . 14 ARG HD2 H 3.134 0.02 1 93 . 14 ARG HD3 H 3.134 0.02 1 94 . 14 ARG C C 178.537 0.1 1 95 . 15 TYR N N 123.239 0.1 1 96 . 15 TYR H H 7.945 0.02 1 97 . 15 TYR CA C 60.236 0.1 1 98 . 15 TYR HA H 3.947 0.02 1 99 . 15 TYR CB C 35.748 0.1 1 100 . 15 TYR HB2 H 1.926 0.02 2 101 . 15 TYR HB3 H 2.148 0.02 2 102 . 15 TYR CD1 C 131.907 0.1 1 103 . 15 TYR HD1 H 6.347 0.02 1 104 . 15 TYR CE1 C 118.388 0.1 1 105 . 15 TYR HE1 H 6.290 0.02 1 106 . 15 TYR HE2 H 6.290 0.02 1 107 . 15 TYR HD2 H 6.347 0.02 1 108 . 15 TYR C C 178.374 0.1 1 109 . 16 SER N N 110.093 0.1 1 110 . 16 SER H H 7.830 0.02 1 111 . 16 SER CA C 60.119 0.1 1 112 . 16 SER HA H 4.085 0.02 1 113 . 16 SER CB C 62.899 0.1 1 114 . 16 SER HB2 H 3.757 0.02 2 115 . 16 SER HB3 H 4.088 0.02 2 116 . 16 SER C C 174.905 0.1 1 117 . 17 ASP N N 119.283 0.1 1 118 . 17 ASP H H 7.778 0.02 1 119 . 17 ASP CA C 55.404 0.1 1 120 . 17 ASP HA H 4.847 0.02 1 121 . 17 ASP CB C 42.697 0.1 1 122 . 17 ASP HB2 H 3.008 0.02 1 123 . 17 ASP HB3 H 3.008 0.02 1 124 . 17 ASP C C 176.660 0.1 1 125 . 18 VAL N N 120.608 0.1 1 126 . 18 VAL H H 7.514 0.02 1 127 . 18 VAL CA C 65.537 0.1 1 128 . 18 VAL HA H 3.510 0.02 1 129 . 18 VAL CB C 32.976 0.1 1 130 . 18 VAL HB H 2.451 0.02 1 131 . 18 VAL HG1 H 0.747 0.02 2 132 . 18 VAL HG2 H 0.993 0.02 2 133 . 18 VAL CG1 C 21.813 0.1 1 134 . 18 VAL CG2 C 23.101 0.1 1 135 . 18 VAL C C 175.383 0.1 1 136 . 19 LYS N N 128.327 0.1 1 137 . 19 LYS H H 9.365 0.02 1 138 . 19 LYS CA C 57.287 0.1 1 139 . 19 LYS HA H 4.589 0.02 1 140 . 19 LYS CB C 34.844 0.1 1 141 . 19 LYS HB2 H 1.479 0.02 2 142 . 19 LYS HB3 H 1.670 0.02 2 143 . 19 LYS CG C 25.259 0.1 1 144 . 19 LYS HG2 H 1.392 0.02 1 145 . 19 LYS HG3 H 1.392 0.02 1 146 . 19 LYS CD C 29.897 0.1 1 147 . 19 LYS HD2 H 1.853 0.02 1 148 . 19 LYS HD3 H 1.853 0.02 1 149 . 19 LYS CE C 42.191 0.1 1 150 . 19 LYS HE2 H 3.034 0.02 1 151 . 19 LYS HE3 H 3.034 0.02 1 152 . 19 LYS C C 176.010 0.1 1 153 . 20 LYS N N 116.279 0.1 1 154 . 20 LYS H H 7.872 0.02 1 155 . 20 LYS CA C 55.917 0.1 1 156 . 20 LYS HA H 4.671 0.02 1 157 . 20 LYS CB C 36.501 0.1 1 158 . 20 LYS HB2 H 1.762 0.02 2 159 . 20 LYS HB3 H 1.912 0.02 2 160 . 20 LYS CG C 25.010 0.1 1 161 . 20 LYS HG2 H 1.450 0.02 2 162 . 20 LYS HG3 H 1.299 0.02 2 163 . 20 LYS HD2 H 1.645 0.02 1 164 . 20 LYS HD3 H 1.645 0.02 1 165 . 20 LYS CE C 42.570 0.1 1 166 . 20 LYS HE2 H 2.908 0.02 1 167 . 20 LYS HE3 H 2.908 0.02 1 168 . 20 LYS C C 172.507 0.1 1 169 . 21 LEU N N 124.700 0.1 1 170 . 21 LEU H H 7.956 0.02 1 171 . 21 LEU CA C 55.454 0.1 1 172 . 21 LEU HA H 4.896 0.02 1 173 . 21 LEU CB C 45.051 0.1 1 174 . 21 LEU HB2 H 1.148 0.02 2 175 . 21 LEU HB3 H 1.060 0.02 2 176 . 21 LEU CG C 27.578 0.1 1 177 . 21 LEU HG H 1.284 0.02 1 178 . 21 LEU HD1 H 0.662 0.02 2 179 . 21 LEU HD2 H 0.679 0.02 2 180 . 21 LEU CD1 C 25.010 0.1 1 181 . 21 LEU CD2 C 27.307 0.1 1 182 . 21 LEU C C 175.271 0.1 1 183 . 22 GLU N N 123.767 0.1 1 184 . 22 GLU H H 8.760 0.02 1 185 . 22 GLU CA C 55.048 0.1 1 186 . 22 GLU HA H 4.668 0.02 1 187 . 22 GLU CB C 35.396 0.1 1 188 . 22 GLU HB2 H 1.927 0.02 2 189 . 22 GLU HB3 H 1.823 0.02 2 190 . 22 GLU CG C 37.338 0.1 1 191 . 22 GLU HG2 H 2.165 0.02 2 192 . 22 GLU HG3 H 2.081 0.02 2 193 . 22 GLU C C 173.780 0.1 1 194 . 23 MET N N 122.365 0.1 1 195 . 23 MET H H 8.718 0.02 1 196 . 23 MET CA C 53.910 0.1 1 197 . 23 MET HA H 5.508 0.02 1 198 . 23 MET CB C 31.829 0.1 1 199 . 23 MET HB2 H 2.011 0.02 2 200 . 23 MET HB3 H 1.838 0.02 2 201 . 23 MET CG C 32.808 0.1 1 202 . 23 MET HG2 H 2.455 0.02 1 203 . 23 MET HG3 H 2.455 0.02 1 204 . 23 MET C C 175.155 0.1 1 205 . 24 LYS N N 123.666 0.1 1 206 . 24 LYS H H 8.871 0.02 1 207 . 24 LYS CA C 54.486 0.1 1 208 . 24 LYS HA H 4.841 0.02 1 209 . 24 LYS CB C 33.455 0.1 1 210 . 24 LYS HB2 H 1.806 0.02 2 211 . 24 LYS HB3 H 1.705 0.02 2 212 . 24 LYS CG C 23.101 0.1 1 213 . 24 LYS HG2 H 1.125 0.02 1 214 . 24 LYS HG3 H 1.125 0.02 1 215 . 24 LYS CD C 29.896 0.1 1 216 . 24 LYS HD2 H 1.454 0.02 1 217 . 24 LYS HD3 H 1.454 0.02 1 218 . 24 LYS CE C 42.191 0.1 1 219 . 24 LYS HE2 H 2.861 0.02 2 220 . 24 LYS HE3 H 2.628 0.02 2 221 . 24 LYS C C 172.203 0.1 1 222 . 25 PRO CD C 51.198 0.1 1 223 . 25 PRO CA C 62.248 0.1 1 224 . 25 PRO HA H 4.739 0.02 1 225 . 25 PRO CB C 32.508 0.1 1 226 . 25 PRO HB2 H 2.095 0.02 2 227 . 25 PRO HB3 H 1.897 0.02 2 228 . 25 PRO CG C 28.278 0.1 1 229 . 25 PRO HG2 H 1.671 0.02 2 230 . 25 PRO HG3 H 2.002 0.02 2 231 . 25 PRO HD2 H 3.535 0.02 2 232 . 25 PRO HD3 H 3.634 0.02 2 233 . 25 PRO C C 177.550 0.1 1 234 . 26 LYS N N 124.015 0.1 1 235 . 26 LYS H H 9.810 0.02 1 236 . 26 LYS CA C 59.723 0.1 1 237 . 26 LYS HA H 3.447 0.02 1 238 . 26 LYS CB C 34.674 0.1 1 239 . 26 LYS HB2 H 1.498 0.02 1 240 . 26 LYS HB3 H 1.498 0.02 1 241 . 26 LYS CG C 25.352 0.1 1 242 . 26 LYS HG2 H 0.809 0.02 2 243 . 26 LYS HG3 H 1.086 0.02 2 244 . 26 LYS CD C 29.897 0.1 1 245 . 26 LYS HD2 H 1.585 0.02 2 246 . 26 LYS HD3 H 1.457 0.02 2 247 . 26 LYS CE C 42.156 0.1 1 248 . 26 LYS HE2 H 2.941 0.02 1 249 . 26 LYS HE3 H 2.941 0.02 1 250 . 26 LYS C C 175.678 0.1 1 251 . 27 TYR N N 109.513 0.1 1 252 . 27 TYR H H 6.712 0.02 1 253 . 27 TYR CA C 54.810 0.1 1 254 . 27 TYR HA H 4.854 0.02 1 255 . 27 TYR CB C 41.544 0.1 1 256 . 27 TYR HB2 H 3.174 0.02 2 257 . 27 TYR HB3 H 2.300 0.02 2 258 . 27 TYR CD1 C 133.951 0.1 1 259 . 27 TYR HD1 H 7.106 0.02 1 260 . 27 TYR CE1 C 118.392 0.1 1 261 . 27 TYR HE1 H 6.823 0.02 1 262 . 27 TYR HE2 H 6.823 0.02 1 263 . 27 TYR HD2 H 7.106 0.02 1 264 . 27 TYR C C 178.883 0.1 1 265 . 28 PRO CD C 50.927 0.1 1 266 . 28 PRO CA C 65.443 0.1 1 267 . 28 PRO HA H 4.270 0.02 1 268 . 28 PRO CB C 32.465 0.1 1 269 . 28 PRO HB2 H 2.024 0.02 2 270 . 28 PRO HB3 H 2.418 0.02 2 271 . 28 PRO CG C 27.869 0.1 1 272 . 28 PRO HG2 H 2.043 0.02 2 273 . 28 PRO HG3 H 2.214 0.02 2 274 . 28 PRO HD2 H 3.950 0.02 1 275 . 28 PRO HD3 H 3.950 0.02 1 276 . 28 PRO C C 176.758 0.1 1 277 . 29 HIS N N 110.911 0.1 1 278 . 29 HIS H H 7.441 0.02 1 279 . 29 HIS CA C 56.104 0.1 1 280 . 29 HIS HA H 4.689 0.02 1 281 . 29 HIS CB C 29.966 0.1 1 282 . 29 HIS HB2 H 3.432 0.02 2 283 . 29 HIS HB3 H 3.008 0.02 2 284 . 29 HIS CD2 C 119.160 0.1 1 285 . 29 HIS CE1 C 138.605 0.1 1 286 . 29 HIS HD2 H 6.985 0.02 1 287 . 29 HIS HE1 H 7.529 0.02 1 288 . 29 HIS C C 175.801 0.1 1 289 . 30 CYS N N 121.916 0.1 1 290 . 30 CYS H H 7.686 0.02 1 291 . 30 CYS CA C 55.066 0.1 1 292 . 30 CYS HA H 4.636 0.02 1 293 . 30 CYS CB C 40.202 0.1 1 294 . 30 CYS HB2 H 3.436 0.02 2 295 . 30 CYS HB3 H 3.103 0.02 2 296 . 30 CYS C C 174.267 0.1 1 297 . 31 GLU N N 121.418 0.1 1 298 . 31 GLU H H 8.652 0.02 1 299 . 31 GLU CA C 58.044 0.1 1 300 . 31 GLU HA H 4.259 0.02 1 301 . 31 GLU CB C 31.347 0.1 1 302 . 31 GLU HB2 H 2.019 0.02 2 303 . 31 GLU HB3 H 2.099 0.02 2 304 . 31 GLU CG C 36.732 0.1 1 305 . 31 GLU HG2 H 2.262 0.02 2 306 . 31 GLU HG3 H 2.349 0.02 2 307 . 31 GLU C C 176.972 0.1 1 308 . 32 GLU N N 119.899 0.1 1 309 . 32 GLU H H 8.502 0.02 1 310 . 32 GLU CA C 56.073 0.1 1 311 . 32 GLU HA H 4.303 0.02 1 312 . 32 GLU CB C 31.273 0.1 1 313 . 32 GLU HB2 H 1.861 0.02 1 314 . 32 GLU HB3 H 1.861 0.02 1 315 . 32 GLU CG C 36.606 0.1 1 316 . 32 GLU HG2 H 2.207 0.02 1 317 . 32 GLU HG3 H 2.207 0.02 1 318 . 32 GLU C C 175.872 0.1 1 319 . 33 LYS N N 122.983 0.1 1 320 . 33 LYS H H 8.493 0.02 1 321 . 33 LYS CA C 57.382 0.1 1 322 . 33 LYS HA H 3.699 0.02 1 323 . 33 LYS CB C 33.782 0.1 1 324 . 33 LYS HB2 H 1.672 0.02 2 325 . 33 LYS HB3 H 1.366 0.02 2 326 . 33 LYS CG C 26.609 0.1 1 327 . 33 LYS HG2 H 1.555 0.02 2 328 . 33 LYS HG3 H 0.953 0.02 2 329 . 33 LYS CD C 29.980 0.1 1 330 . 33 LYS HD2 H 1.562 0.02 1 331 . 33 LYS HD3 H 1.562 0.02 1 332 . 33 LYS CE C 42.487 0.1 1 333 . 33 LYS HE2 H 2.998 0.02 1 334 . 33 LYS HE3 H 2.998 0.02 1 335 . 33 LYS C C 175.634 0.1 1 336 . 34 MET N N 121.285 0.1 1 337 . 34 MET H H 7.914 0.02 1 338 . 34 MET CA C 52.019 0.1 1 339 . 34 MET HA H 4.874 0.02 1 340 . 34 MET CB C 37.526 0.1 1 341 . 34 MET HB2 H 1.758 0.02 2 342 . 34 MET HB3 H 1.910 0.02 2 343 . 34 MET CG C 34.370 0.1 1 344 . 34 MET HG2 H 2.384 0.02 2 345 . 34 MET HG3 H 2.898 0.02 2 346 . 34 MET HE H 1.830 0.02 1 347 . 34 MET CE C 20.195 0.1 1 348 . 34 MET C C 174.701 0.1 1 349 . 35 VAL N N 118.297 0.1 1 350 . 35 VAL H H 7.823 0.02 1 351 . 35 VAL CA C 62.960 0.1 1 352 . 35 VAL HA H 4.470 0.02 1 353 . 35 VAL CB C 31.115 0.1 1 354 . 35 VAL HB H 2.274 0.02 1 355 . 35 VAL HG1 H 0.758 0.02 2 356 . 35 VAL HG2 H 0.877 0.02 2 357 . 35 VAL CG1 C 21.489 0.1 1 358 . 35 VAL CG2 C 22.608 0.1 1 359 . 35 VAL C C 174.556 0.1 1 360 . 36 ILE N N 127.878 0.1 1 361 . 36 ILE H H 9.192 0.02 1 362 . 36 ILE CA C 58.142 0.1 1 363 . 36 ILE HA H 4.899 0.02 1 364 . 36 ILE CB C 36.926 0.1 1 365 . 36 ILE HB H 1.867 0.02 1 366 . 36 ILE HG2 H 0.709 0.02 1 367 . 36 ILE CG2 C 17.283 0.1 1 368 . 36 ILE CG1 C 27.247 0.1 1 369 . 36 ILE HG12 H 1.064 0.02 2 370 . 36 ILE HG13 H 1.414 0.02 2 371 . 36 ILE HD1 H 0.544 0.02 1 372 . 36 ILE CD1 C 10.432 0.1 1 373 . 36 ILE C C 177.284 0.1 1 374 . 37 ILE N N 129.799 0.1 1 375 . 37 ILE H H 9.207 0.02 1 376 . 37 ILE CA C 59.623 0.1 1 377 . 37 ILE HA H 4.750 0.02 1 378 . 37 ILE CB C 40.919 0.1 1 379 . 37 ILE HB H 1.634 0.02 1 380 . 37 ILE HG2 H 0.806 0.02 1 381 . 37 ILE CG2 C 19.224 0.1 1 382 . 37 ILE CG1 C 27.992 0.1 1 383 . 37 ILE HG12 H 0.910 0.02 2 384 . 37 ILE HG13 H 1.406 0.02 2 385 . 37 ILE HD1 H 0.459 0.02 1 386 . 37 ILE CD1 C 14.656 0.1 1 387 . 37 ILE C C 175.842 0.1 1 388 . 38 THR N N 123.980 0.1 1 389 . 38 THR H H 8.976 0.02 1 390 . 38 THR CA C 62.560 0.1 1 391 . 38 THR HA H 4.960 0.02 1 392 . 38 THR CB C 69.718 0.1 1 393 . 38 THR HB H 3.950 0.02 1 394 . 38 THR HG2 H 1.293 0.02 1 395 . 38 THR CG2 C 21.489 0.1 1 396 . 38 THR C C 175.699 0.1 1 397 . 39 THR N N 118.717 0.1 1 398 . 39 THR H H 8.564 0.02 1 399 . 39 THR CA C 61.007 0.1 1 400 . 39 THR HA H 5.090 0.02 1 401 . 39 THR CB C 71.822 0.1 1 402 . 39 THR HB H 4.621 0.02 1 403 . 39 THR HG2 H 1.036 0.02 1 404 . 39 THR CG2 C 22.460 0.1 1 405 . 39 THR C C 174.870 0.1 1 406 . 40 LYS N N 118.528 0.1 1 407 . 40 LYS H H 8.406 0.02 1 408 . 40 LYS C C 178.370 0.1 1 409 . 42 VAL N N 116.828 0.1 1 410 . 42 VAL H H 7.825 0.02 1 411 . 42 VAL CA C 61.810 0.1 1 412 . 42 VAL HA H 4.380 0.02 1 413 . 42 VAL CB C 32.504 0.1 1 414 . 42 VAL HB H 2.306 0.02 1 415 . 42 VAL HG1 H 0.907 0.02 2 416 . 42 VAL HG2 H 0.972 0.02 2 417 . 42 VAL CG1 C 19.548 0.1 1 418 . 42 VAL CG2 C 21.489 0.1 1 419 . 42 VAL C C 176.653 0.1 1 420 . 43 SER N N 116.888 0.1 1 421 . 43 SER H H 8.008 0.02 1 422 . 43 SER C C 176.187 0.1 1 423 . 44 ARG CA C 57.709 0.1 1 424 . 44 ARG HA H 4.118 0.02 1 425 . 44 ARG CB C 30.219 0.1 1 426 . 44 ARG HB2 H 1.598 0.02 1 427 . 44 ARG HB3 H 1.598 0.02 1 428 . 44 ARG CG C 27.032 0.1 1 429 . 44 ARG HG2 H 1.276 0.02 2 430 . 44 ARG HG3 H 0.953 0.02 2 431 . 44 ARG CD C 43.481 0.1 1 432 . 44 ARG HD2 H 3.041 0.02 1 433 . 44 ARG HD3 H 3.041 0.02 1 434 . 44 ARG C C 176.072 0.1 1 435 . 45 TYR N N 117.184 0.1 1 436 . 45 TYR H H 7.559 0.02 1 437 . 45 TYR CA C 57.826 0.1 1 438 . 45 TYR HA H 4.610 0.02 1 439 . 45 TYR CB C 39.643 0.1 1 440 . 45 TYR HB2 H 2.938 0.02 2 441 . 45 TYR HB3 H 3.323 0.02 2 442 . 45 TYR CD1 C 133.090 0.1 1 443 . 45 TYR HD1 H 7.129 0.02 1 444 . 45 TYR CE1 C 118.588 0.1 1 445 . 45 TYR HE1 H 6.967 0.02 1 446 . 45 TYR HE2 H 6.967 0.02 1 447 . 45 TYR HD2 H 7.129 0.02 1 448 . 45 TYR C C 176.240 0.1 1 449 . 46 ARG N N 117.958 0.1 1 450 . 46 ARG H H 8.229 0.02 1 451 . 46 ARG CA C 56.713 0.1 1 452 . 46 ARG HA H 4.334 0.02 1 453 . 46 ARG CB C 29.620 0.1 1 454 . 46 ARG HB2 H 1.906 0.02 2 455 . 46 ARG HB3 H 2.024 0.02 2 456 . 46 ARG CG C 27.307 0.1 1 457 . 46 ARG HG2 H 1.677 0.02 1 458 . 46 ARG HG3 H 1.677 0.02 1 459 . 46 ARG CD C 43.647 0.1 1 460 . 46 ARG HD2 H 3.281 0.02 1 461 . 46 ARG HD3 H 3.281 0.02 1 462 . 46 ARG C C 176.570 0.1 1 463 . 47 GLY N N 108.422 0.1 1 464 . 47 GLY H H 7.610 0.02 1 465 . 47 GLY CA C 45.351 0.1 1 466 . 47 GLY HA2 H 4.044 0.02 2 467 . 47 GLY HA3 H 3.948 0.02 2 468 . 47 GLY C C 174.337 0.1 1 469 . 48 GLN N N 118.528 0.1 1 470 . 48 GLN H H 7.859 0.02 1 471 . 48 GLN CA C 56.051 0.1 1 472 . 48 GLN HA H 4.417 0.02 1 473 . 48 GLN CB C 31.514 0.1 1 474 . 48 GLN HB2 H 2.004 0.02 2 475 . 48 GLN HB3 H 2.096 0.02 2 476 . 48 GLN CG C 34.536 0.1 1 477 . 48 GLN HG2 H 2.359 0.02 1 478 . 48 GLN HG3 H 2.359 0.02 1 479 . 48 GLN NE2 N 112.093 0.1 1 480 . 48 GLN HE21 H 7.553 0.02 2 481 . 48 GLN HE22 H 6.922 0.02 2 482 . 48 GLN C C 175.708 0.1 1 483 . 49 GLU N N 121.249 0.1 1 484 . 49 GLU H H 8.176 0.02 1 485 . 49 GLU CA C 55.404 0.1 1 486 . 49 GLU HA H 5.127 0.02 1 487 . 49 GLU CB C 32.161 0.1 1 488 . 49 GLU HB2 H 1.693 0.02 2 489 . 49 GLU HB3 H 1.825 0.02 2 490 . 49 GLU CG C 36.976 0.1 1 491 . 49 GLU HG2 H 2.081 0.02 2 492 . 49 GLU HG3 H 2.195 0.02 2 493 . 49 GLU C C 176.120 0.1 1 494 . 50 HIS N N 122.932 0.1 1 495 . 50 HIS H H 9.099 0.02 1 496 . 50 HIS CA C 55.400 0.1 1 497 . 50 HIS HA H 4.737 0.02 1 498 . 50 HIS CB C 34.729 0.1 1 499 . 50 HIS HB2 H 2.438 0.02 2 500 . 50 HIS HB3 H 2.886 0.02 2 501 . 50 HIS CD2 C 118.394 0.1 1 502 . 50 HIS CE1 C 138.516 0.1 1 503 . 50 HIS HD2 H 6.478 0.02 1 504 . 50 HIS HE1 H 7.591 0.02 1 505 . 50 HIS C C 173.320 0.1 1 506 . 51 CYS N N 122.867 0.1 1 507 . 51 CYS H H 8.793 0.02 1 508 . 51 CYS CA C 55.200 0.1 1 509 . 51 CYS HA H 5.398 0.02 1 510 . 51 CYS CB C 40.897 0.1 1 511 . 51 CYS HB2 H 3.277 0.02 2 512 . 51 CYS HB3 H 2.889 0.02 2 513 . 51 CYS C C 173.540 0.1 1 514 . 52 LEU N N 127.647 0.1 1 515 . 52 LEU H H 9.637 0.02 1 516 . 52 LEU CA C 53.891 0.1 1 517 . 52 LEU HA H 4.811 0.02 1 518 . 52 LEU CB C 45.936 0.1 1 519 . 52 LEU HB2 H 1.405 0.02 2 520 . 52 LEU HB3 H 1.728 0.02 2 521 . 52 LEU CG C 27.954 0.1 1 522 . 52 LEU HG H 1.392 0.02 1 523 . 52 LEU HD1 H 0.710 0.02 2 524 . 52 LEU HD2 H 0.462 0.02 2 525 . 52 LEU CD1 C 23.748 0.1 1 526 . 52 LEU CD2 C 25.921 0.1 1 527 . 52 LEU C C 175.602 0.1 1 528 . 53 HIS N N 124.905 0.1 1 529 . 53 HIS H H 8.964 0.02 1 530 . 53 HIS CA C 55.781 0.1 1 531 . 53 HIS HA H 4.880 0.02 1 532 . 53 HIS CB C 32.161 0.1 1 533 . 53 HIS HB2 H 3.161 0.02 2 534 . 53 HIS HB3 H 3.003 0.02 2 535 . 53 HIS CD2 C 117.410 0.1 1 536 . 53 HIS CE1 C 139.556 0.1 1 537 . 53 HIS HD2 H 7.157 0.02 1 538 . 53 HIS HE1 H 7.744 0.02 1 539 . 53 HIS C C 177.690 0.1 1 540 . 54 PRO CD C 52.869 0.1 1 541 . 54 PRO CA C 65.181 0.1 1 542 . 54 PRO HA H 4.341 0.02 1 543 . 54 PRO CB C 33.209 0.1 1 544 . 54 PRO HB2 H 2.225 0.02 2 545 . 54 PRO HB3 H 2.067 0.02 2 546 . 54 PRO CG C 27.631 0.1 1 547 . 54 PRO HG2 H 2.084 0.02 1 548 . 54 PRO HG3 H 2.084 0.02 1 549 . 54 PRO HD2 H 3.307 0.02 2 550 . 54 PRO HD3 H 4.237 0.02 2 551 . 54 PRO C C 177.048 0.1 1 552 . 55 LYS N N 117.806 0.1 1 553 . 55 LYS H H 9.863 0.02 1 554 . 55 LYS CA C 57.181 0.1 1 555 . 55 LYS HA H 4.345 0.02 1 556 . 55 LYS CB C 32.848 0.1 1 557 . 55 LYS HB2 H 1.971 0.02 2 558 . 55 LYS HB3 H 1.906 0.02 2 559 . 55 LYS CG C 26.062 0.1 1 560 . 55 LYS HG2 H 1.532 0.02 2 561 . 55 LYS HG3 H 1.430 0.02 2 562 . 55 LYS CD C 29.708 0.1 1 563 . 55 LYS HD2 H 1.685 0.02 2 564 . 55 LYS HD3 H 1.843 0.02 2 565 . 55 LYS CE C 42.498 0.1 1 566 . 55 LYS HE2 H 3.000 0.02 2 567 . 55 LYS HE3 H 2.933 0.02 2 568 . 55 LYS C C 177.681 0.1 1 569 . 56 LEU N N 118.579 0.1 1 570 . 56 LEU H H 7.220 0.02 1 571 . 56 LEU CA C 54.810 0.1 1 572 . 56 LEU HA H 4.446 0.02 1 573 . 56 LEU CB C 42.515 0.1 1 574 . 56 LEU HB2 H 1.993 0.02 2 575 . 56 LEU HB3 H 1.856 0.02 2 576 . 56 LEU CG C 27.307 0.1 1 577 . 56 LEU HG H 1.755 0.02 1 578 . 56 LEU HD1 H 0.912 0.02 2 579 . 56 LEU HD2 H 1.080 0.02 2 580 . 56 LEU CD1 C 22.777 0.1 1 581 . 56 LEU CD2 C 26.337 0.1 1 582 . 56 LEU C C 175.591 0.1 1 583 . 57 GLN CA C 59.663 0.1 1 584 . 57 GLN HA H 4.044 0.02 1 585 . 57 GLN CB C 28.278 0.1 1 586 . 57 GLN HB2 H 2.240 0.02 2 587 . 57 GLN HB3 H 2.186 0.02 2 588 . 57 GLN CG C 34.102 0.1 1 589 . 57 GLN HG2 H 2.557 0.02 1 590 . 57 GLN HG3 H 2.557 0.02 1 591 . 57 GLN NE2 N 112.901 0.1 1 592 . 57 GLN HE21 H 7.664 0.02 2 593 . 57 GLN HE22 H 7.031 0.02 2 594 . 58 SER CA C 61.066 0.1 1 595 . 58 SER HA H 4.144 0.02 1 596 . 58 SER CB C 61.928 0.1 1 597 . 58 SER HB2 H 4.044 0.02 1 598 . 58 SER HB3 H 4.044 0.02 1 599 . 58 SER C C 177.840 0.1 1 600 . 59 THR N N 121.826 0.1 1 601 . 59 THR H H 7.294 0.02 1 602 . 59 THR CA C 65.993 0.1 1 603 . 59 THR HA H 4.032 0.02 1 604 . 59 THR CB C 68.559 0.1 1 605 . 59 THR HB H 4.575 0.02 1 606 . 59 THR HG2 H 1.169 0.02 1 607 . 59 THR CG2 C 25.259 0.1 1 608 . 59 THR C C 175.406 0.1 1 609 . 60 LYS N N 122.193 0.1 1 610 . 60 LYS H H 7.972 0.02 1 611 . 60 LYS CA C 60.752 0.1 1 612 . 60 LYS HA H 3.941 0.02 1 613 . 60 LYS CB C 32.479 0.1 1 614 . 60 LYS HB2 H 1.973 0.02 1 615 . 60 LYS HB3 H 1.973 0.02 1 616 . 60 LYS CG C 25.947 0.1 1 617 . 60 LYS HG2 H 1.473 0.02 2 618 . 60 LYS HG3 H 1.655 0.02 2 619 . 60 LYS CD C 29.896 0.1 1 620 . 60 LYS HD2 H 1.749 0.02 2 621 . 60 LYS HD3 H 1.643 0.02 2 622 . 60 LYS CE C 42.405 0.1 1 623 . 60 LYS HE2 H 3.001 0.02 1 624 . 60 LYS HE3 H 3.001 0.02 1 625 . 60 LYS C C 179.962 0.1 1 626 . 61 ARG N N 119.067 0.1 1 627 . 61 ARG H H 8.309 0.02 1 628 . 61 ARG CA C 59.924 0.1 1 629 . 61 ARG HA H 3.968 0.02 1 630 . 61 ARG CB C 30.469 0.1 1 631 . 61 ARG HB2 H 1.863 0.02 2 632 . 61 ARG HB3 H 1.667 0.02 2 633 . 61 ARG CG C 28.015 0.1 1 634 . 61 ARG HG2 H 1.739 0.02 2 635 . 61 ARG HG3 H 1.509 0.02 2 636 . 61 ARG CD C 44.096 0.1 1 637 . 61 ARG HD2 H 3.160 0.02 1 638 . 61 ARG HD3 H 3.160 0.02 1 639 . 61 ARG C C 177.755 0.1 1 640 . 62 PHE N N 120.591 0.1 1 641 . 62 PHE H H 7.785 0.02 1 642 . 62 PHE CA C 62.465 0.1 1 643 . 62 PHE HA H 4.337 0.02 1 644 . 62 PHE CB C 39.603 0.1 1 645 . 62 PHE HB2 H 3.308 0.02 2 646 . 62 PHE HB3 H 3.391 0.02 2 647 . 62 PHE CD1 C 131.969 0.1 1 648 . 62 PHE HD1 H 7.183 0.02 1 649 . 62 PHE CE1 C 131.063 0.1 1 650 . 62 PHE HE1 H 7.057 0.02 1 651 . 62 PHE CZ C 128.878 0.1 1 652 . 62 PHE HZ H 6.870 0.02 1 653 . 62 PHE HE2 H 7.057 0.02 1 654 . 62 PHE HD2 H 7.183 0.02 1 655 . 62 PHE C C 177.774 0.1 1 656 . 63 ILE N N 118.389 0.1 1 657 . 63 ILE H H 8.404 0.02 1 658 . 63 ILE CA C 66.152 0.1 1 659 . 63 ILE HA H 3.575 0.02 1 660 . 63 ILE CB C 38.966 0.1 1 661 . 63 ILE HB H 1.943 0.02 1 662 . 63 ILE HG2 H 0.996 0.02 1 663 . 63 ILE CG2 C 17.606 0.1 1 664 . 63 ILE CG1 C 29.249 0.1 1 665 . 63 ILE HG12 H 1.962 0.02 2 666 . 63 ILE HG13 H 1.126 0.02 2 667 . 63 ILE HD1 H 0.930 0.02 1 668 . 63 ILE CD1 C 14.076 0.1 1 669 . 63 ILE C C 177.624 0.1 1 670 . 64 LYS N N 119.472 0.1 1 671 . 64 LYS H H 7.790 0.02 1 672 . 64 LYS CA C 59.971 0.1 1 673 . 64 LYS HA H 4.049 0.02 1 674 . 64 LYS CB C 32.484 0.1 1 675 . 64 LYS HB2 H 1.886 0.02 1 676 . 64 LYS HB3 H 1.886 0.02 1 677 . 64 LYS CG C 25.307 0.1 1 678 . 64 LYS HG2 H 1.189 0.02 2 679 . 64 LYS HG3 H 1.468 0.02 2 680 . 64 LYS CD C 29.649 0.1 1 681 . 64 LYS HD2 H 1.620 0.02 1 682 . 64 LYS HD3 H 1.620 0.02 1 683 . 64 LYS CE C 42.239 0.1 1 684 . 64 LYS HE2 H 2.869 0.02 1 685 . 64 LYS HE3 H 2.869 0.02 1 686 . 64 LYS C C 180.223 0.1 1 687 . 65 TRP N N 120.787 0.1 1 688 . 65 TRP H H 8.343 0.02 1 689 . 65 TRP CA C 60.418 0.1 1 690 . 65 TRP HA H 4.373 0.02 1 691 . 65 TRP CB C 28.925 0.1 1 692 . 65 TRP HB2 H 3.206 0.02 2 693 . 65 TRP HB3 H 3.281 0.02 2 694 . 65 TRP CD1 C 126.645 0.1 1 695 . 65 TRP NE1 N 128.505 0.1 1 696 . 65 TRP HD1 H 7.175 0.02 1 697 . 65 TRP CZ3 C 120.787 0.1 1 698 . 65 TRP CZ2 C 114.544 0.1 1 699 . 65 TRP HE1 H 10.049 0.02 1 700 . 65 TRP HZ3 H 7.215 0.02 1 701 . 65 TRP CH2 C 124.438 0.1 1 702 . 65 TRP HZ2 H 7.227 0.02 1 703 . 65 TRP HH2 H 7.008 0.02 1 704 . 65 TRP C C 178.452 0.1 1 705 . 66 TYR N N 122.900 0.1 1 706 . 66 TYR H H 8.925 0.02 1 707 . 66 TYR CA C 61.967 0.1 1 708 . 66 TYR HA H 3.362 0.02 1 709 . 66 TYR CB C 38.703 0.1 1 710 . 66 TYR HB2 H 2.878 0.02 2 711 . 66 TYR HB3 H 2.705 0.02 2 712 . 66 TYR CD1 C 133.258 0.1 1 713 . 66 TYR HD1 H 6.982 0.02 1 714 . 66 TYR CE1 C 118.506 0.1 1 715 . 66 TYR HE1 H 6.893 0.02 1 716 . 66 TYR HE2 H 6.893 0.02 1 717 . 66 TYR HD2 H 6.982 0.02 1 718 . 66 TYR C C 177.608 0.1 1 719 . 67 ASN N N 117.872 0.1 1 720 . 67 ASN H H 8.568 0.02 1 721 . 67 ASN CA C 55.957 0.1 1 722 . 67 ASN HA H 4.287 0.02 1 723 . 67 ASN CB C 37.953 0.1 1 724 . 67 ASN HB2 H 2.900 0.02 2 725 . 67 ASN HB3 H 2.792 0.02 2 726 . 67 ASN ND2 N 111.401 0.1 1 727 . 67 ASN HD21 H 7.589 0.02 2 728 . 67 ASN HD22 H 6.844 0.02 2 729 . 67 ASN C C 177.796 0.1 1 730 . 68 ALA N N 121.834 0.1 1 731 . 68 ALA H H 7.566 0.02 1 732 . 68 ALA CA C 54.812 0.1 1 733 . 68 ALA HA H 4.156 0.02 1 734 . 68 ALA HB H 1.452 0.02 1 735 . 68 ALA CB C 18.618 0.1 1 736 . 68 ALA C C 179.570 0.1 1 737 . 69 TRP N N 121.074 0.1 1 738 . 69 TRP H H 8.019 0.02 1 739 . 69 TRP CA C 60.404 0.1 1 740 . 69 TRP HA H 4.134 0.02 1 741 . 69 TRP CB C 28.983 0.1 1 742 . 69 TRP HB2 H 2.837 0.02 2 743 . 69 TRP HB3 H 2.995 0.02 2 744 . 69 TRP CD1 C 127.306 0.1 1 745 . 69 TRP NE1 N 128.939 0.1 1 746 . 69 TRP HD1 H 7.133 0.02 1 747 . 69 TRP CZ3 C 122.124 0.1 1 748 . 69 TRP CZ2 C 114.363 0.1 1 749 . 69 TRP HE1 H 9.993 0.02 1 750 . 69 TRP HZ3 H 7.116 0.02 1 751 . 69 TRP CH2 C 124.428 0.1 1 752 . 69 TRP HZ2 H 7.503 0.02 1 753 . 69 TRP HH2 H 7.242 0.02 1 754 . 69 TRP C C 178.279 0.1 1 755 . 70 ASN N N 117.764 0.1 1 756 . 70 ASN H H 8.349 0.02 1 757 . 70 ASN CA C 55.324 0.1 1 758 . 70 ASN HA H 4.031 0.02 1 759 . 70 ASN CB C 39.134 0.1 1 760 . 70 ASN HB2 H 2.539 0.02 2 761 . 70 ASN HB3 H 2.302 0.02 2 762 . 70 ASN ND2 N 112.997 0.1 1 763 . 70 ASN HD21 H 7.356 0.02 2 764 . 70 ASN HD22 H 6.412 0.02 2 765 . 70 ASN C C 176.834 0.1 1 766 . 71 GLU N N 118.628 0.1 1 767 . 71 GLU H H 7.747 0.02 1 768 . 71 GLU CA C 58.375 0.1 1 769 . 71 GLU HA H 4.020 0.02 1 770 . 71 GLU CB C 29.917 0.1 1 771 . 71 GLU HB2 H 2.018 0.02 1 772 . 71 GLU HB3 H 2.018 0.02 1 773 . 71 GLU CG C 36.445 0.1 1 774 . 71 GLU HG2 H 2.249 0.02 2 775 . 71 GLU HG3 H 2.329 0.02 2 776 . 71 GLU C C 177.646 0.1 1 777 . 72 LYS N N 118.117 0.1 1 778 . 72 LYS H H 7.585 0.02 1 779 . 72 LYS CA C 57.243 0.1 1 780 . 72 LYS HA H 4.131 0.02 1 781 . 72 LYS CB C 32.656 0.1 1 782 . 72 LYS HB2 H 1.810 0.02 2 783 . 72 LYS HB3 H 1.765 0.02 2 784 . 72 LYS CG C 25.176 0.1 1 785 . 72 LYS HG2 H 1.429 0.02 2 786 . 72 LYS HG3 H 1.363 0.02 2 787 . 72 LYS CD C 29.566 0.1 1 788 . 72 LYS HD2 H 1.613 0.02 1 789 . 72 LYS HD3 H 1.613 0.02 1 790 . 72 LYS CE C 42.570 0.1 1 791 . 72 LYS HE2 H 2.934 0.02 1 792 . 72 LYS HE3 H 2.934 0.02 1 793 . 72 LYS C C 177.109 0.1 1 794 . 73 ARG N N 119.139 0.1 1 795 . 73 ARG H H 7.678 0.02 1 796 . 73 ARG CA C 56.665 0.1 1 797 . 73 ARG HA H 4.082 0.02 1 798 . 73 ARG CB C 30.521 0.1 1 799 . 73 ARG HB2 H 1.635 0.02 2 800 . 73 ARG HB3 H 1.541 0.02 2 801 . 73 ARG CG C 26.984 0.1 1 802 . 73 ARG HG2 H 1.335 0.02 1 803 . 73 ARG HG3 H 1.335 0.02 1 804 . 73 ARG CD C 43.482 0.1 1 805 . 73 ARG HD2 H 2.775 0.02 2 806 . 73 ARG HD3 H 2.730 0.02 2 807 . 73 ARG C C 176.482 0.1 1 808 . 74 ARG N N 120.850 0.1 1 809 . 74 ARG H H 7.885 0.02 1 810 . 74 ARG CA C 56.803 0.1 1 811 . 74 ARG HA H 4.180 0.02 1 812 . 74 ARG CB C 30.998 0.1 1 813 . 74 ARG HB2 H 1.709 0.02 1 814 . 74 ARG HB3 H 1.709 0.02 1 815 . 74 ARG CG C 27.631 0.1 1 816 . 74 ARG HG2 H 1.552 0.02 2 817 . 74 ARG HG3 H 1.484 0.02 2 818 . 74 ARG CD C 43.564 0.1 1 819 . 74 ARG HD2 H 3.119 0.02 1 820 . 74 ARG HD3 H 3.119 0.02 1 821 . 74 ARG C C 176.335 0.1 1 822 . 75 VAL N N 120.011 0.1 1 823 . 75 VAL H H 7.907 0.02 1 824 . 75 VAL CA C 62.715 0.1 1 825 . 75 VAL HA H 4.045 0.02 1 826 . 75 VAL CB C 33.103 0.1 1 827 . 75 VAL HB H 1.962 0.02 1 828 . 75 VAL HG1 H 0.841 0.02 2 829 . 75 VAL HG2 H 0.801 0.02 2 830 . 75 VAL CG1 C 21.165 0.1 1 831 . 75 VAL CG2 C 20.951 0.1 1 832 . 75 VAL C C 175.912 0.1 1 833 . 76 TYR N N 123.022 0.1 1 834 . 76 TYR H H 8.083 0.02 1 835 . 76 TYR CA C 57.982 0.1 1 836 . 76 TYR HA H 4.610 0.02 1 837 . 76 TYR CB C 39.248 0.1 1 838 . 76 TYR HB2 H 3.069 0.02 2 839 . 76 TYR HB3 H 2.895 0.02 2 840 . 76 TYR CD1 C 133.355 0.1 1 841 . 76 TYR HD1 H 7.129 0.02 1 842 . 76 TYR CE1 C 118.799 0.1 1 843 . 76 TYR HE1 H 6.892 0.02 1 844 . 76 TYR HE2 H 6.892 0.02 1 845 . 76 TYR HD2 H 7.129 0.02 1 846 . 76 TYR C C 175.561 0.1 1 847 . 77 GLU N N 122.862 0.1 1 848 . 77 GLU H H 8.142 0.02 1 849 . 77 GLU CA C 56.597 0.1 1 850 . 77 GLU HA H 4.324 0.02 1 851 . 77 GLU CB C 31.269 0.1 1 852 . 77 GLU HB2 H 2.064 0.02 2 853 . 77 GLU HB3 H 1.900 0.02 2 854 . 77 GLU CG C 36.606 0.1 1 855 . 77 GLU HG2 H 2.234 0.02 1 856 . 77 GLU HG3 H 2.234 0.02 1 857 . 77 GLU C C 175.249 0.1 1 858 . 78 GLU N N 127.178 0.1 1 859 . 78 GLU H H 7.930 0.02 1 860 . 78 GLU C C 181.269 0.1 1 stop_ save_