data_11289 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the LIM domain of human Leupaxin ; _BMRB_accession_number 11289 _BMRB_flat_file_name bmr11289.str _Entry_type original _Submission_date 2010-08-09 _Accession_date 2010-08-09 _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 Yoneyama M. . . 2 Tochio N. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 417 "13C chemical shifts" 322 "15N chemical shifts" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-18 original author . stop_ _Original_release_date 2011-08-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the LIM domain of human Leupaxin' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yoneyama M. . . 2 Tochio N. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Yokoyama S. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Leupaxin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'LIM domain' $entity_1 'ZINC ION no.1' $ZN 'ZINC ION no.2' $ZN 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'LIM domain' _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 80 _Mol_residue_sequence ; GSSGSSGKDFLAMFSPKCGG CNRPVLENYLSAMDTVWHPE CFVCGDCFTSFSTGSFFELD GRPFCELHYHHRRGSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 LYS 9 ASP 10 PHE 11 LEU 12 ALA 13 MET 14 PHE 15 SER 16 PRO 17 LYS 18 CYS 19 GLY 20 GLY 21 CYS 22 ASN 23 ARG 24 PRO 25 VAL 26 LEU 27 GLU 28 ASN 29 TYR 30 LEU 31 SER 32 ALA 33 MET 34 ASP 35 THR 36 VAL 37 TRP 38 HIS 39 PRO 40 GLU 41 CYS 42 PHE 43 VAL 44 CYS 45 GLY 46 ASP 47 CYS 48 PHE 49 THR 50 SER 51 PHE 52 SER 53 THR 54 GLY 55 SER 56 PHE 57 PHE 58 GLU 59 LEU 60 ASP 61 GLY 62 ARG 63 PRO 64 PHE 65 CYS 66 GLU 67 LEU 68 HIS 69 TYR 70 HIS 71 HIS 72 ARG 73 ARG 74 GLY 75 SER 76 GLY 77 PRO 78 SER 79 SER 80 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 PDB 1X3H "Solution Structure Of The Lim Domain Of Human Leupaxin" 100.00 80 100.00 100.00 2.33e-50 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:52:42 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 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 $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . P040809-04 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.06mM LIM domain U-15N, {13C;} 20mM {d-Tris-HCl;} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 0.05mM {ZnCl2;} 10%D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.06 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' ZnCl2 0.05 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20031121 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRview _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B. A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.9295 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 296 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XWINNMR $NMRPipe $NMRview $Kujira $CYANA stop_ loop_ _Experiment_label '3D 15N-separated NOESY' '3D 13C-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'LIM 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 7 7 GLY HA2 H 3.984 0.030 1 2 7 7 GLY HA3 H 3.984 0.030 1 3 7 7 GLY C C 174.468 0.300 1 4 7 7 GLY CA C 45.607 0.300 1 5 8 8 LYS H H 8.175 0.030 1 6 8 8 LYS HA H 4.234 0.030 1 7 8 8 LYS HB2 H 1.748 0.030 2 8 8 8 LYS HB3 H 1.686 0.030 2 9 8 8 LYS HD2 H 1.636 0.030 1 10 8 8 LYS HD3 H 1.636 0.030 1 11 8 8 LYS HE2 H 2.955 0.030 1 12 8 8 LYS HE3 H 2.955 0.030 1 13 8 8 LYS HG2 H 1.385 0.030 2 14 8 8 LYS HG3 H 1.330 0.030 2 15 8 8 LYS C C 176.653 0.300 1 16 8 8 LYS CA C 56.727 0.300 1 17 8 8 LYS CB C 32.908 0.300 1 18 8 8 LYS CD C 29.101 0.300 1 19 8 8 LYS CE C 42.165 0.300 1 20 8 8 LYS CG C 24.667 0.300 1 21 8 8 LYS N N 120.631 0.300 1 22 9 9 ASP H H 8.283 0.030 1 23 9 9 ASP HA H 4.515 0.030 1 24 9 9 ASP HB2 H 2.637 0.030 2 25 9 9 ASP HB3 H 2.556 0.030 2 26 9 9 ASP C C 176.386 0.300 1 27 9 9 ASP CA C 54.704 0.300 1 28 9 9 ASP CB C 40.869 0.300 1 29 9 9 ASP N N 120.539 0.300 1 30 10 10 PHE H H 8.041 0.030 1 31 10 10 PHE HA H 4.465 0.030 1 32 10 10 PHE HB2 H 3.090 0.030 1 33 10 10 PHE HB3 H 3.090 0.030 1 34 10 10 PHE HD1 H 7.203 0.030 1 35 10 10 PHE HD2 H 7.203 0.030 1 36 10 10 PHE C C 176.167 0.300 1 37 10 10 PHE CA C 58.845 0.300 1 38 10 10 PHE CB C 39.347 0.300 1 39 10 10 PHE CD1 C 131.806 0.300 1 40 10 10 PHE CD2 C 131.806 0.300 1 41 10 10 PHE N N 120.729 0.300 1 42 11 11 LEU H H 8.002 0.030 1 43 11 11 LEU HA H 4.144 0.030 1 44 11 11 LEU HB2 H 1.638 0.030 2 45 11 11 LEU HB3 H 1.512 0.030 2 46 11 11 LEU HD1 H 0.875 0.030 1 47 11 11 LEU HD2 H 0.808 0.030 1 48 11 11 LEU HG H 1.543 0.030 1 49 11 11 LEU C C 177.673 0.300 1 50 11 11 LEU CA C 55.739 0.300 1 51 11 11 LEU CB C 41.999 0.300 1 52 11 11 LEU CD1 C 25.054 0.300 2 53 11 11 LEU CD2 C 23.464 0.300 2 54 11 11 LEU CG C 26.923 0.300 1 55 11 11 LEU N N 121.682 0.300 1 56 12 12 ALA H H 7.963 0.030 1 57 12 12 ALA HA H 4.133 0.030 1 58 12 12 ALA HB H 1.342 0.030 1 59 12 12 ALA C C 178.086 0.300 1 60 12 12 ALA CA C 53.089 0.300 1 61 12 12 ALA CB C 18.882 0.300 1 62 12 12 ALA N N 123.199 0.300 1 63 13 13 MET H H 7.924 0.030 1 64 13 13 MET HA H 4.220 0.030 1 65 13 13 MET HB2 H 1.811 0.030 2 66 13 13 MET HB3 H 1.752 0.030 2 67 13 13 MET HE H 1.975 0.030 1 68 13 13 MET HG2 H 2.329 0.030 2 69 13 13 MET HG3 H 2.250 0.030 2 70 13 13 MET C C 176.095 0.300 1 71 13 13 MET CA C 56.129 0.300 1 72 13 13 MET CB C 32.853 0.300 1 73 13 13 MET CE C 16.832 0.300 1 74 13 13 MET CG C 31.672 0.300 1 75 13 13 MET N N 117.418 0.300 1 76 14 14 PHE H H 7.974 0.030 1 77 14 14 PHE HA H 4.613 0.030 1 78 14 14 PHE HB2 H 2.805 0.030 2 79 14 14 PHE HB3 H 3.090 0.030 2 80 14 14 PHE HD1 H 7.152 0.030 1 81 14 14 PHE HD2 H 7.152 0.030 1 82 14 14 PHE C C 175.172 0.300 1 83 14 14 PHE CA C 57.564 0.300 1 84 14 14 PHE CB C 39.648 0.300 1 85 14 14 PHE CD1 C 131.835 0.300 1 86 14 14 PHE CD2 C 131.835 0.300 1 87 14 14 PHE N N 119.514 0.300 1 88 15 15 SER H H 7.929 0.030 1 89 15 15 SER HA H 4.520 0.030 1 90 15 15 SER HB2 H 3.630 0.030 2 91 15 15 SER HB3 H 3.766 0.030 2 92 15 15 SER C C 171.627 0.300 1 93 15 15 SER CA C 56.486 0.300 1 94 15 15 SER CB C 63.220 0.300 1 95 15 15 SER N N 118.161 0.300 1 96 16 16 PRO HA H 4.206 0.030 1 97 16 16 PRO HB2 H 1.545 0.030 2 98 16 16 PRO HB3 H 1.989 0.030 2 99 16 16 PRO HD2 H 3.475 0.030 2 100 16 16 PRO HD3 H 3.403 0.030 2 101 16 16 PRO HG2 H 1.681 0.030 1 102 16 16 PRO HG3 H 1.681 0.030 1 103 16 16 PRO C C 175.415 0.300 1 104 16 16 PRO CA C 62.657 0.300 1 105 16 16 PRO CB C 31.934 0.300 1 106 16 16 PRO CD C 50.367 0.300 1 107 16 16 PRO CG C 27.099 0.300 1 108 17 17 LYS H H 8.033 0.030 1 109 17 17 LYS HA H 4.017 0.030 1 110 17 17 LYS HB2 H 1.434 0.030 2 111 17 17 LYS HB3 H 1.194 0.030 2 112 17 17 LYS HD2 H 1.485 0.030 2 113 17 17 LYS HD3 H 1.394 0.030 2 114 17 17 LYS HE2 H 2.898 0.030 1 115 17 17 LYS HE3 H 2.898 0.030 1 116 17 17 LYS HG2 H 1.274 0.030 2 117 17 17 LYS HG3 H 1.028 0.030 2 118 17 17 LYS C C 174.589 0.300 1 119 17 17 LYS CA C 54.633 0.300 1 120 17 17 LYS CB C 34.141 0.300 1 121 17 17 LYS CD C 28.458 0.300 1 122 17 17 LYS CE C 42.157 0.300 1 123 17 17 LYS CG C 24.994 0.300 1 124 17 17 LYS N N 119.755 0.300 1 125 18 18 CYS H H 8.080 0.030 1 126 18 18 CYS HA H 3.943 0.030 1 127 18 18 CYS HB2 H 3.307 0.030 2 128 18 18 CYS HB3 H 2.229 0.030 2 129 18 18 CYS C C 178.086 0.300 1 130 18 18 CYS CA C 57.985 0.300 1 131 18 18 CYS CB C 31.260 0.300 1 132 18 18 CYS N N 123.370 0.300 1 133 19 19 GLY H H 8.520 0.030 1 134 19 19 GLY HA2 H 3.543 0.030 2 135 19 19 GLY HA3 H 2.096 0.030 2 136 19 19 GLY C C 173.254 0.300 1 137 19 19 GLY CA C 46.346 0.300 1 138 19 19 GLY N N 115.613 0.300 1 139 20 20 GLY H H 9.374 0.030 1 140 20 20 GLY HA2 H 4.466 0.030 2 141 20 20 GLY HA3 H 3.951 0.030 2 142 20 20 GLY C C 174.079 0.300 1 143 20 20 GLY CA C 46.180 0.300 1 144 20 20 GLY N N 114.420 0.300 1 145 21 21 CYS H H 7.832 0.030 1 146 21 21 CYS HA H 4.988 0.030 1 147 21 21 CYS HB2 H 3.297 0.030 2 148 21 21 CYS HB3 H 3.092 0.030 2 149 21 21 CYS C C 175.900 0.300 1 150 21 21 CYS CA C 58.506 0.300 1 151 21 21 CYS CB C 31.896 0.300 1 152 21 21 CYS N N 118.947 0.300 1 153 22 22 ASN H H 8.104 0.030 1 154 22 22 ASN HA H 4.476 0.030 1 155 22 22 ASN HB2 H 3.135 0.030 2 156 22 22 ASN HB3 H 2.729 0.030 2 157 22 22 ASN HD21 H 7.490 0.030 2 158 22 22 ASN HD22 H 6.793 0.030 2 159 22 22 ASN C C 173.739 0.300 1 160 22 22 ASN CA C 55.033 0.300 1 161 22 22 ASN CB C 38.812 0.300 1 162 22 22 ASN N N 118.269 0.300 1 163 22 22 ASN ND2 N 111.883 0.300 1 164 23 23 ARG H H 8.343 0.030 1 165 23 23 ARG HA H 4.868 0.030 1 166 23 23 ARG HB2 H 2.065 0.030 2 167 23 23 ARG HB3 H 2.009 0.030 2 168 23 23 ARG HD2 H 3.254 0.030 1 169 23 23 ARG HD3 H 3.254 0.030 1 170 23 23 ARG HG2 H 1.863 0.030 2 171 23 23 ARG HG3 H 1.706 0.030 2 172 23 23 ARG C C 174.273 0.300 1 173 23 23 ARG CA C 54.383 0.300 1 174 23 23 ARG CB C 29.979 0.300 1 175 23 23 ARG CD C 43.242 0.300 1 176 23 23 ARG CG C 27.646 0.300 1 177 23 23 ARG N N 119.291 0.300 1 178 24 24 PRO HA H 4.429 0.030 1 179 24 24 PRO HB2 H 2.227 0.030 2 180 24 24 PRO HB3 H 1.732 0.030 2 181 24 24 PRO HD2 H 3.832 0.030 2 182 24 24 PRO HD3 H 3.636 0.030 2 183 24 24 PRO HG2 H 2.119 0.030 2 184 24 24 PRO HG3 H 1.870 0.030 2 185 24 24 PRO C C 177.309 0.300 1 186 24 24 PRO CA C 63.580 0.300 1 187 24 24 PRO CB C 32.453 0.300 1 188 24 24 PRO CD C 50.607 0.300 1 189 24 24 PRO CG C 28.036 0.300 1 190 25 25 VAL H H 8.028 0.030 1 191 25 25 VAL HA H 4.043 0.030 1 192 25 25 VAL HB H 1.751 0.030 1 193 25 25 VAL HG1 H 0.365 0.030 1 194 25 25 VAL HG2 H 0.232 0.030 1 195 25 25 VAL C C 174.735 0.300 1 196 25 25 VAL CA C 61.230 0.300 1 197 25 25 VAL CB C 32.300 0.300 1 198 25 25 VAL CG1 C 21.471 0.300 2 199 25 25 VAL CG2 C 19.170 0.300 2 200 25 25 VAL N N 120.269 0.300 1 201 26 26 LEU H H 8.749 0.030 1 202 26 26 LEU HA H 4.525 0.030 1 203 26 26 LEU HB2 H 1.878 0.030 2 204 26 26 LEU HB3 H 1.716 0.030 2 205 26 26 LEU HD1 H 0.969 0.030 1 206 26 26 LEU HD2 H 0.871 0.030 1 207 26 26 LEU HG H 1.613 0.030 1 208 26 26 LEU C C 176.896 0.300 1 209 26 26 LEU CA C 55.032 0.300 1 210 26 26 LEU CB C 42.172 0.300 1 211 26 26 LEU CD1 C 25.222 0.300 2 212 26 26 LEU CD2 C 23.186 0.300 2 213 26 26 LEU CG C 27.691 0.300 1 214 26 26 LEU N N 124.255 0.300 1 215 27 27 GLU H H 8.175 0.030 1 216 27 27 GLU HA H 4.398 0.030 1 217 27 27 GLU HB2 H 2.158 0.030 2 218 27 27 GLU HB3 H 2.013 0.030 2 219 27 27 GLU HG2 H 2.243 0.030 1 220 27 27 GLU HG3 H 2.243 0.030 1 221 27 27 GLU C C 175.463 0.300 1 222 27 27 GLU CA C 57.029 0.300 1 223 27 27 GLU CB C 30.445 0.300 1 224 27 27 GLU CG C 36.015 0.300 1 225 27 27 GLU N N 117.329 0.300 1 226 28 28 ASN H H 8.353 0.030 1 227 28 28 ASN HA H 4.627 0.030 1 228 28 28 ASN HB2 H 2.846 0.030 1 229 28 28 ASN HB3 H 2.846 0.030 1 230 28 28 ASN HD21 H 7.699 0.030 2 231 28 28 ASN HD22 H 7.057 0.030 2 232 28 28 ASN C C 173.521 0.300 1 233 28 28 ASN CA C 53.204 0.300 1 234 28 28 ASN CB C 38.149 0.300 1 235 28 28 ASN N N 117.599 0.300 1 236 28 28 ASN ND2 N 113.169 0.300 1 237 29 29 TYR H H 7.436 0.030 1 238 29 29 TYR HA H 4.992 0.030 1 239 29 29 TYR HB2 H 2.906 0.030 2 240 29 29 TYR HB3 H 2.799 0.030 2 241 29 29 TYR HD1 H 6.801 0.030 1 242 29 29 TYR HD2 H 6.801 0.030 1 243 29 29 TYR HE1 H 6.701 0.030 1 244 29 29 TYR HE2 H 6.701 0.030 1 245 29 29 TYR C C 174.079 0.300 1 246 29 29 TYR CA C 55.877 0.300 1 247 29 29 TYR CB C 40.244 0.300 1 248 29 29 TYR CD1 C 133.718 0.300 1 249 29 29 TYR CD2 C 133.718 0.300 1 250 29 29 TYR CE1 C 118.107 0.300 1 251 29 29 TYR CE2 C 118.107 0.300 1 252 29 29 TYR N N 115.666 0.300 1 253 30 30 LEU H H 9.065 0.030 1 254 30 30 LEU HA H 4.684 0.030 1 255 30 30 LEU HB2 H 1.434 0.030 1 256 30 30 LEU HB3 H 1.434 0.030 1 257 30 30 LEU HD1 H 0.601 0.030 1 258 30 30 LEU HD2 H 0.716 0.030 1 259 30 30 LEU HG H 1.409 0.030 1 260 30 30 LEU C C 176.192 0.300 1 261 30 30 LEU CA C 53.549 0.300 1 262 30 30 LEU CB C 44.689 0.300 1 263 30 30 LEU CD1 C 24.663 0.300 2 264 30 30 LEU CD2 C 25.492 0.300 2 265 30 30 LEU CG C 27.179 0.300 1 266 30 30 LEU N N 120.905 0.300 1 267 31 31 SER H H 8.711 0.030 1 268 31 31 SER HA H 5.301 0.030 1 269 31 31 SER HB2 H 3.867 0.030 2 270 31 31 SER HB3 H 3.754 0.030 2 271 31 31 SER C C 173.521 0.300 1 272 31 31 SER CA C 57.341 0.300 1 273 31 31 SER CB C 63.644 0.300 1 274 31 31 SER N N 119.617 0.300 1 275 32 32 ALA H H 8.372 0.030 1 276 32 32 ALA HA H 4.397 0.030 1 277 32 32 ALA HB H 0.504 0.030 1 278 32 32 ALA C C 177.697 0.300 1 279 32 32 ALA CA C 52.499 0.300 1 280 32 32 ALA CB C 21.694 0.300 1 281 32 32 ALA N N 125.909 0.300 1 282 33 33 MET H H 9.600 0.030 1 283 33 33 MET HA H 4.027 0.030 1 284 33 33 MET HB2 H 2.473 0.030 2 285 33 33 MET HB3 H 2.133 0.030 2 286 33 33 MET HE H 1.861 0.030 1 287 33 33 MET HG2 H 2.597 0.030 2 288 33 33 MET HG3 H 2.321 0.030 2 289 33 33 MET C C 174.856 0.300 1 290 33 33 MET CA C 57.120 0.300 1 291 33 33 MET CB C 31.192 0.300 1 292 33 33 MET CE C 16.949 0.300 1 293 33 33 MET CG C 33.081 0.300 1 294 33 33 MET N N 120.601 0.300 1 295 34 34 ASP H H 8.641 0.030 1 296 34 34 ASP HA H 4.239 0.030 1 297 34 34 ASP HB2 H 2.991 0.030 2 298 34 34 ASP HB3 H 2.817 0.030 2 299 34 34 ASP C C 174.686 0.300 1 300 34 34 ASP CA C 55.854 0.300 1 301 34 34 ASP CB C 39.830 0.300 1 302 34 34 ASP N N 111.186 0.300 1 303 35 35 THR H H 7.838 0.030 1 304 35 35 THR HA H 4.614 0.030 1 305 35 35 THR HB H 4.070 0.030 1 306 35 35 THR HG2 H 0.898 0.030 1 307 35 35 THR C C 172.792 0.300 1 308 35 35 THR CA C 59.224 0.300 1 309 35 35 THR CB C 70.052 0.300 1 310 35 35 THR CG2 C 19.165 0.300 1 311 35 35 THR N N 114.409 0.300 1 312 36 36 VAL H H 8.198 0.030 1 313 36 36 VAL HA H 5.516 0.030 1 314 36 36 VAL HB H 1.686 0.030 1 315 36 36 VAL HG1 H 0.623 0.030 1 316 36 36 VAL HG2 H 0.354 0.030 1 317 36 36 VAL C C 174.589 0.300 1 318 36 36 VAL CA C 59.239 0.300 1 319 36 36 VAL CB C 35.202 0.300 1 320 36 36 VAL CG1 C 22.313 0.300 2 321 36 36 VAL CG2 C 18.942 0.300 2 322 36 36 VAL N N 116.398 0.300 1 323 37 37 TRP H H 8.759 0.030 1 324 37 37 TRP HA H 5.585 0.030 1 325 37 37 TRP HB2 H 3.439 0.030 2 326 37 37 TRP HB3 H 2.441 0.030 2 327 37 37 TRP HD1 H 6.711 0.030 1 328 37 37 TRP HE1 H 9.332 0.030 1 329 37 37 TRP HE3 H 7.290 0.030 1 330 37 37 TRP HH2 H 7.199 0.030 1 331 37 37 TRP HZ2 H 7.321 0.030 1 332 37 37 TRP HZ3 H 6.996 0.030 1 333 37 37 TRP C C 178.960 0.300 1 334 37 37 TRP CA C 55.855 0.300 1 335 37 37 TRP CB C 32.649 0.300 1 336 37 37 TRP CD1 C 126.947 0.300 1 337 37 37 TRP CE3 C 119.465 0.300 1 338 37 37 TRP CH2 C 123.791 0.300 1 339 37 37 TRP CZ2 C 114.469 0.300 1 340 37 37 TRP CZ3 C 121.579 0.300 1 341 37 37 TRP N N 117.299 0.300 1 342 37 37 TRP NE1 N 130.215 0.300 1 343 38 38 HIS H H 9.127 0.030 1 344 38 38 HIS HA H 5.039 0.030 1 345 38 38 HIS HB2 H 3.601 0.030 2 346 38 38 HIS HB3 H 3.953 0.030 2 347 38 38 HIS HD2 H 7.752 0.030 1 348 38 38 HIS HE1 H 7.301 0.030 1 349 38 38 HIS C C 176.532 0.300 1 350 38 38 HIS CA C 57.557 0.300 1 351 38 38 HIS CB C 29.277 0.300 1 352 38 38 HIS CD2 C 118.945 0.300 1 353 38 38 HIS CE1 C 138.349 0.300 1 354 38 38 HIS N N 124.295 0.300 1 355 39 39 PRO HA H 4.169 0.030 1 356 39 39 PRO HB2 H 2.430 0.030 2 357 39 39 PRO HB3 H 2.028 0.030 2 358 39 39 PRO HD2 H 4.151 0.030 2 359 39 39 PRO HD3 H 4.084 0.030 2 360 39 39 PRO HG2 H 2.324 0.030 2 361 39 39 PRO HG3 H 1.936 0.030 2 362 39 39 PRO C C 179.154 0.300 1 363 39 39 PRO CA C 66.626 0.300 1 364 39 39 PRO CB C 31.589 0.300 1 365 39 39 PRO CD C 50.377 0.300 1 366 39 39 PRO CG C 28.641 0.300 1 367 40 40 GLU H H 9.885 0.030 1 368 40 40 GLU HA H 4.105 0.030 1 369 40 40 GLU HB2 H 2.073 0.030 1 370 40 40 GLU HB3 H 2.073 0.030 1 371 40 40 GLU HG2 H 2.525 0.030 2 372 40 40 GLU HG3 H 2.333 0.030 2 373 40 40 GLU C C 176.993 0.300 1 374 40 40 GLU CA C 58.429 0.300 1 375 40 40 GLU CB C 28.299 0.300 1 376 40 40 GLU CG C 36.279 0.300 1 377 40 40 GLU N N 114.078 0.300 1 378 41 41 CYS H H 8.047 0.030 1 379 41 41 CYS HA H 4.451 0.030 1 380 41 41 CYS HB2 H 3.486 0.030 1 381 41 41 CYS HB3 H 3.486 0.030 1 382 41 41 CYS C C 175.050 0.300 1 383 41 41 CYS CA C 60.703 0.300 1 384 41 41 CYS CB C 31.826 0.300 1 385 41 41 CYS N N 117.372 0.300 1 386 42 42 PHE H H 7.378 0.030 1 387 42 42 PHE HA H 4.205 0.030 1 388 42 42 PHE HB2 H 2.940 0.030 2 389 42 42 PHE HB3 H 2.173 0.030 2 390 42 42 PHE HD1 H 5.656 0.030 1 391 42 42 PHE HD2 H 5.656 0.030 1 392 42 42 PHE HE1 H 5.986 0.030 1 393 42 42 PHE HE2 H 5.986 0.030 1 394 42 42 PHE HZ H 4.881 0.030 1 395 42 42 PHE C C 171.384 0.300 1 396 42 42 PHE CA C 56.725 0.300 1 397 42 42 PHE CB C 36.889 0.300 1 398 42 42 PHE CD1 C 130.780 0.300 1 399 42 42 PHE CD2 C 130.780 0.300 1 400 42 42 PHE CE1 C 129.933 0.300 1 401 42 42 PHE CE2 C 129.933 0.300 1 402 42 42 PHE N N 124.503 0.300 1 403 43 43 VAL H H 6.662 0.030 1 404 43 43 VAL HA H 3.996 0.030 1 405 43 43 VAL HB H 1.346 0.030 1 406 43 43 VAL HG1 H 0.432 0.030 1 407 43 43 VAL HG2 H 0.512 0.030 1 408 43 43 VAL C C 174.225 0.300 1 409 43 43 VAL CA C 57.340 0.300 1 410 43 43 VAL CB C 36.136 0.300 1 411 43 43 VAL CG1 C 21.473 0.300 2 412 43 43 VAL CG2 C 17.470 0.300 2 413 43 43 VAL N N 112.992 0.300 1 414 44 44 CYS H H 7.581 0.030 1 415 44 44 CYS HA H 4.050 0.030 1 416 44 44 CYS HB2 H 3.253 0.030 2 417 44 44 CYS HB3 H 2.893 0.030 2 418 44 44 CYS C C 177.479 0.300 1 419 44 44 CYS CA C 59.672 0.300 1 420 44 44 CYS CB C 31.380 0.300 1 421 44 44 CYS N N 121.396 0.300 1 422 45 45 GLY H H 7.951 0.030 1 423 45 45 GLY HA2 H 3.775 0.030 2 424 45 45 GLY HA3 H 3.420 0.030 2 425 45 45 GLY C C 172.914 0.300 1 426 45 45 GLY CA C 47.447 0.300 1 427 45 45 GLY N N 115.649 0.300 1 428 46 46 ASP H H 8.770 0.030 1 429 46 46 ASP HA H 4.845 0.030 1 430 46 46 ASP HB2 H 1.851 0.030 2 431 46 46 ASP HB3 H 1.740 0.030 2 432 46 46 ASP C C 176.386 0.300 1 433 46 46 ASP CA C 55.531 0.300 1 434 46 46 ASP CB C 42.549 0.300 1 435 46 46 ASP N N 119.469 0.300 1 436 47 47 CYS H H 7.442 0.030 1 437 47 47 CYS HA H 4.718 0.030 1 438 47 47 CYS HB2 H 3.378 0.030 2 439 47 47 CYS HB3 H 2.681 0.030 2 440 47 47 CYS C C 175.706 0.300 1 441 47 47 CYS CA C 58.078 0.300 1 442 47 47 CYS CB C 32.658 0.300 1 443 47 47 CYS N N 116.171 0.300 1 444 48 48 PHE H H 8.073 0.030 1 445 48 48 PHE HA H 4.172 0.030 1 446 48 48 PHE HB2 H 3.320 0.030 2 447 48 48 PHE HB3 H 3.206 0.030 2 448 48 48 PHE HD1 H 7.037 0.030 1 449 48 48 PHE HD2 H 7.037 0.030 1 450 48 48 PHE HE1 H 7.258 0.030 1 451 48 48 PHE HE2 H 7.258 0.030 1 452 48 48 PHE HZ H 7.224 0.030 1 453 48 48 PHE C C 174.468 0.300 1 454 48 48 PHE CA C 58.593 0.300 1 455 48 48 PHE CB C 35.624 0.300 1 456 48 48 PHE CD1 C 131.412 0.300 1 457 48 48 PHE CD2 C 131.412 0.300 1 458 48 48 PHE CE1 C 131.371 0.300 1 459 48 48 PHE CE2 C 131.371 0.300 1 460 48 48 PHE CZ C 131.180 0.300 1 461 48 48 PHE N N 119.031 0.300 1 462 49 49 THR H H 7.543 0.030 1 463 49 49 THR HA H 4.378 0.030 1 464 49 49 THR HB H 4.208 0.030 1 465 49 49 THR HG2 H 1.192 0.030 1 466 49 49 THR C C 173.326 0.300 1 467 49 49 THR CA C 62.127 0.300 1 468 49 49 THR CB C 69.951 0.300 1 469 49 49 THR CG2 C 21.477 0.300 1 470 49 49 THR N N 113.499 0.300 1 471 50 50 SER H H 8.132 0.030 1 472 50 50 SER HA H 4.134 0.030 1 473 50 50 SER HB2 H 3.941 0.030 2 474 50 50 SER HB3 H 3.796 0.030 2 475 50 50 SER C C 174.443 0.300 1 476 50 50 SER CA C 57.774 0.300 1 477 50 50 SER CB C 64.102 0.300 1 478 50 50 SER N N 118.260 0.300 1 479 51 51 PHE H H 8.432 0.030 1 480 51 51 PHE HA H 4.922 0.030 1 481 51 51 PHE HB2 H 3.255 0.030 2 482 51 51 PHE HB3 H 2.684 0.030 2 483 51 51 PHE HD1 H 6.702 0.030 1 484 51 51 PHE HD2 H 6.702 0.030 1 485 51 51 PHE HE1 H 6.191 0.030 1 486 51 51 PHE HE2 H 6.191 0.030 1 487 51 51 PHE HZ H 6.231 0.030 1 488 51 51 PHE C C 177.284 0.300 1 489 51 51 PHE CA C 56.710 0.300 1 490 51 51 PHE CB C 38.149 0.300 1 491 51 51 PHE CD1 C 132.235 0.300 1 492 51 51 PHE CD2 C 132.235 0.300 1 493 51 51 PHE CE1 C 129.913 0.300 1 494 51 51 PHE CE2 C 129.913 0.300 1 495 51 51 PHE CZ C 127.596 0.300 1 496 51 51 PHE N N 121.194 0.300 1 497 52 52 SER H H 8.405 0.030 1 498 52 52 SER HA H 4.393 0.030 1 499 52 52 SER HB2 H 3.967 0.030 1 500 52 52 SER HB3 H 3.967 0.030 1 501 52 52 SER C C 175.633 0.300 1 502 52 52 SER CA C 60.111 0.300 1 503 52 52 SER CB C 63.241 0.300 1 504 52 52 SER N N 117.888 0.300 1 505 53 53 THR HA H 4.446 0.030 1 506 53 53 THR HB H 4.436 0.030 1 507 53 53 THR HG2 H 1.233 0.030 1 508 53 53 THR C C 175.172 0.300 1 509 53 53 THR CA C 62.010 0.300 1 510 53 53 THR CB C 69.633 0.300 1 511 53 53 THR CG2 C 21.653 0.300 1 512 54 54 GLY H H 8.254 0.030 1 513 54 54 GLY HA2 H 3.993 0.030 2 514 54 54 GLY HA3 H 4.131 0.030 2 515 54 54 GLY C C 173.618 0.300 1 516 54 54 GLY CA C 45.350 0.300 1 517 54 54 GLY N N 110.422 0.300 1 518 55 55 SER H H 7.975 0.030 1 519 55 55 SER HA H 4.392 0.030 1 520 55 55 SER HB2 H 3.618 0.030 1 521 55 55 SER HB3 H 3.618 0.030 1 522 55 55 SER C C 172.355 0.300 1 523 55 55 SER CA C 57.743 0.300 1 524 55 55 SER CB C 63.900 0.300 1 525 55 55 SER N N 114.943 0.300 1 526 56 56 PHE H H 6.903 0.030 1 527 56 56 PHE HA H 4.404 0.030 1 528 56 56 PHE HB2 H 1.573 0.030 2 529 56 56 PHE HB3 H 0.980 0.030 2 530 56 56 PHE HD1 H 6.555 0.030 1 531 56 56 PHE HD2 H 6.555 0.030 1 532 56 56 PHE HE1 H 7.278 0.030 1 533 56 56 PHE HE2 H 7.278 0.030 1 534 56 56 PHE HZ H 7.214 0.030 1 535 56 56 PHE C C 172.938 0.300 1 536 56 56 PHE CA C 55.025 0.300 1 537 56 56 PHE CB C 39.828 0.300 1 538 56 56 PHE CD1 C 131.993 0.300 1 539 56 56 PHE CD2 C 131.993 0.300 1 540 56 56 PHE CE1 C 129.914 0.300 1 541 56 56 PHE CE2 C 129.914 0.300 1 542 56 56 PHE CZ C 131.180 0.300 1 543 56 56 PHE N N 117.666 0.300 1 544 57 57 PHE H H 8.626 0.030 1 545 57 57 PHE HA H 4.138 0.030 1 546 57 57 PHE HB2 H 2.256 0.030 2 547 57 57 PHE HB3 H 1.815 0.030 2 548 57 57 PHE HD1 H 6.614 0.030 1 549 57 57 PHE HD2 H 6.614 0.030 1 550 57 57 PHE HE1 H 7.057 0.030 1 551 57 57 PHE HE2 H 7.057 0.030 1 552 57 57 PHE HZ H 7.120 0.030 1 553 57 57 PHE C C 174.298 0.300 1 554 57 57 PHE CA C 56.529 0.300 1 555 57 57 PHE CB C 41.322 0.300 1 556 57 57 PHE CD1 C 131.571 0.300 1 557 57 57 PHE CD2 C 131.571 0.300 1 558 57 57 PHE CE1 C 130.372 0.300 1 559 57 57 PHE CE2 C 130.372 0.300 1 560 57 57 PHE CZ C 129.064 0.300 1 561 57 57 PHE N N 120.109 0.300 1 562 58 58 GLU H H 8.527 0.030 1 563 58 58 GLU HA H 4.990 0.030 1 564 58 58 GLU HB2 H 2.046 0.030 2 565 58 58 GLU HB3 H 1.959 0.030 2 566 58 58 GLU HG2 H 2.305 0.030 2 567 58 58 GLU HG3 H 2.159 0.030 2 568 58 58 GLU C C 175.706 0.300 1 569 58 58 GLU CA C 55.652 0.300 1 570 58 58 GLU CB C 31.811 0.300 1 571 58 58 GLU CG C 36.250 0.300 1 572 58 58 GLU N N 122.790 0.300 1 573 59 59 LEU H H 9.278 0.030 1 574 59 59 LEU HA H 4.767 0.030 1 575 59 59 LEU HB2 H 1.957 0.030 2 576 59 59 LEU HB3 H 1.712 0.030 2 577 59 59 LEU HD1 H 0.719 0.030 1 578 59 59 LEU HD2 H 0.746 0.030 1 579 59 59 LEU HG H 1.617 0.030 1 580 59 59 LEU C C 176.119 0.300 1 581 59 59 LEU CA C 55.413 0.300 1 582 59 59 LEU CB C 45.295 0.300 1 583 59 59 LEU CD1 C 25.700 0.300 2 584 59 59 LEU CD2 C 25.070 0.300 2 585 59 59 LEU CG C 27.399 0.300 1 586 59 59 LEU N N 125.939 0.300 1 587 60 60 ASP H H 9.455 0.030 1 588 60 60 ASP HA H 4.364 0.030 1 589 60 60 ASP HB2 H 2.732 0.030 2 590 60 60 ASP HB3 H 3.038 0.030 2 591 60 60 ASP C C 176.313 0.300 1 592 60 60 ASP CA C 55.446 0.300 1 593 60 60 ASP CB C 39.873 0.300 1 594 60 60 ASP N N 126.335 0.300 1 595 61 61 GLY H H 9.117 0.030 1 596 61 61 GLY HA2 H 4.223 0.030 2 597 61 61 GLY HA3 H 3.815 0.030 2 598 61 61 GLY C C 173.861 0.300 1 599 61 61 GLY CA C 45.948 0.300 1 600 61 61 GLY N N 103.720 0.300 1 601 62 62 ARG H H 8.013 0.030 1 602 62 62 ARG HA H 5.047 0.030 1 603 62 62 ARG HB2 H 1.966 0.030 2 604 62 62 ARG HB3 H 1.868 0.030 2 605 62 62 ARG HD2 H 3.422 0.030 1 606 62 62 ARG HD3 H 3.422 0.030 1 607 62 62 ARG HE H 7.363 0.030 1 608 62 62 ARG HG2 H 1.857 0.030 2 609 62 62 ARG HG3 H 1.797 0.030 2 610 62 62 ARG C C 172.938 0.300 1 611 62 62 ARG CA C 52.494 0.300 1 612 62 62 ARG CB C 32.410 0.300 1 613 62 62 ARG CD C 43.759 0.300 1 614 62 62 ARG CG C 26.939 0.300 1 615 62 62 ARG N N 119.828 0.300 1 616 62 62 ARG NE N 85.169 0.300 1 617 63 63 PRO HA H 5.004 0.030 1 618 63 63 PRO HB2 H 1.055 0.030 2 619 63 63 PRO HB3 H 1.172 0.030 2 620 63 63 PRO HD2 H 3.649 0.030 2 621 63 63 PRO HD3 H 3.359 0.030 2 622 63 63 PRO HG2 H 1.891 0.030 2 623 63 63 PRO HG3 H 0.857 0.030 2 624 63 63 PRO C C 175.657 0.300 1 625 63 63 PRO CA C 61.354 0.300 1 626 63 63 PRO CB C 32.089 0.300 1 627 63 63 PRO CD C 49.965 0.300 1 628 63 63 PRO CG C 25.309 0.300 1 629 64 64 PHE H H 8.928 0.030 1 630 64 64 PHE HA H 5.628 0.030 1 631 64 64 PHE HB2 H 3.574 0.030 2 632 64 64 PHE HB3 H 2.690 0.030 2 633 64 64 PHE HD1 H 7.457 0.030 1 634 64 64 PHE HD2 H 7.457 0.030 1 635 64 64 PHE HE1 H 7.362 0.030 1 636 64 64 PHE HE2 H 7.362 0.030 1 637 64 64 PHE HZ H 7.128 0.030 1 638 64 64 PHE C C 175.633 0.300 1 639 64 64 PHE CA C 57.467 0.300 1 640 64 64 PHE CB C 45.351 0.300 1 641 64 64 PHE CD1 C 132.357 0.300 1 642 64 64 PHE CD2 C 132.357 0.300 1 643 64 64 PHE CE1 C 131.609 0.300 1 644 64 64 PHE CE2 C 131.609 0.300 1 645 64 64 PHE CZ C 128.653 0.300 1 646 64 64 PHE N N 116.479 0.300 1 647 65 65 CYS H H 9.566 0.030 1 648 65 65 CYS HA H 5.209 0.030 1 649 65 65 CYS HB2 H 3.640 0.030 2 650 65 65 CYS HB3 H 3.118 0.030 2 651 65 65 CYS C C 174.662 0.300 1 652 65 65 CYS CA C 57.640 0.300 1 653 65 65 CYS CB C 30.496 0.300 1 654 65 65 CYS N N 118.729 0.300 1 655 66 66 GLU H H 8.912 0.030 1 656 66 66 GLU HA H 3.109 0.030 1 657 66 66 GLU HB2 H 2.084 0.030 2 658 66 66 GLU HB3 H 2.015 0.030 2 659 66 66 GLU HG2 H 2.084 0.030 2 660 66 66 GLU HG3 H 1.765 0.030 2 661 66 66 GLU C C 177.163 0.300 1 662 66 66 GLU CA C 60.676 0.300 1 663 66 66 GLU CB C 30.162 0.300 1 664 66 66 GLU CG C 36.236 0.300 1 665 66 66 GLU N N 120.640 0.300 1 666 67 67 LEU H H 7.767 0.030 1 667 67 67 LEU HA H 3.983 0.030 1 668 67 67 LEU HB2 H 1.352 0.030 2 669 67 67 LEU HB3 H 1.467 0.030 2 670 67 67 LEU HD1 H 0.514 0.030 1 671 67 67 LEU HD2 H 0.764 0.030 1 672 67 67 LEU HG H 0.968 0.030 1 673 67 67 LEU C C 179.664 0.300 1 674 67 67 LEU CA C 58.279 0.300 1 675 67 67 LEU CB C 42.819 0.300 1 676 67 67 LEU CD1 C 25.041 0.300 2 677 67 67 LEU CD2 C 24.029 0.300 2 678 67 67 LEU CG C 26.786 0.300 1 679 67 67 LEU N N 118.429 0.300 1 680 68 68 HIS H H 8.251 0.030 1 681 68 68 HIS HA H 4.356 0.030 1 682 68 68 HIS HB2 H 4.086 0.030 2 683 68 68 HIS HB3 H 3.381 0.030 2 684 68 68 HIS HD2 H 7.156 0.030 1 685 68 68 HIS HE1 H 7.824 0.030 1 686 68 68 HIS C C 176.702 0.300 1 687 68 68 HIS CA C 63.374 0.300 1 688 68 68 HIS CB C 30.192 0.300 1 689 68 68 HIS CD2 C 118.604 0.300 1 690 68 68 HIS CE1 C 138.571 0.300 1 691 68 68 HIS N N 119.777 0.300 1 692 69 69 TYR H H 9.177 0.030 1 693 69 69 TYR HA H 3.763 0.030 1 694 69 69 TYR HB2 H 2.832 0.030 2 695 69 69 TYR HB3 H 2.593 0.030 2 696 69 69 TYR HD1 H 6.178 0.030 1 697 69 69 TYR HD2 H 6.178 0.030 1 698 69 69 TYR HE1 H 6.653 0.030 1 699 69 69 TYR HE2 H 6.653 0.030 1 700 69 69 TYR C C 176.483 0.300 1 701 69 69 TYR CA C 61.361 0.300 1 702 69 69 TYR CB C 38.811 0.300 1 703 69 69 TYR CD1 C 133.154 0.300 1 704 69 69 TYR CD2 C 133.154 0.300 1 705 69 69 TYR CE1 C 118.124 0.300 1 706 69 69 TYR CE2 C 118.124 0.300 1 707 69 69 TYR N N 122.718 0.300 1 708 70 70 HIS H H 7.899 0.030 1 709 70 70 HIS HA H 3.956 0.030 1 710 70 70 HIS HB2 H 3.070 0.030 2 711 70 70 HIS HB3 H 2.981 0.030 2 712 70 70 HIS HD2 H 6.948 0.030 1 713 70 70 HIS HE1 H 7.787 0.030 1 714 70 70 HIS C C 179.008 0.300 1 715 70 70 HIS CA C 59.870 0.300 1 716 70 70 HIS CB C 29.529 0.300 1 717 70 70 HIS CD2 C 120.090 0.300 1 718 70 70 HIS CE1 C 138.136 0.300 1 719 70 70 HIS N N 116.282 0.300 1 720 71 71 HIS H H 8.026 0.030 1 721 71 71 HIS HA H 4.306 0.030 1 722 71 71 HIS HB2 H 3.197 0.030 1 723 71 71 HIS HB3 H 3.197 0.030 1 724 71 71 HIS HD2 H 6.985 0.030 1 725 71 71 HIS C C 178.086 0.300 1 726 71 71 HIS CA C 59.235 0.300 1 727 71 71 HIS CB C 30.753 0.300 1 728 71 71 HIS CD2 C 119.233 0.300 1 729 71 71 HIS N N 118.865 0.300 1 730 72 72 ARG H H 7.764 0.030 1 731 72 72 ARG HA H 3.817 0.030 1 732 72 72 ARG HB2 H 1.471 0.030 2 733 72 72 ARG HB3 H 1.328 0.030 2 734 72 72 ARG HD2 H 2.396 0.030 2 735 72 72 ARG HD3 H 1.891 0.030 2 736 72 72 ARG HE H 8.994 0.030 1 737 72 72 ARG HG2 H 1.616 0.030 2 738 72 72 ARG HG3 H 1.379 0.030 2 739 72 72 ARG C C 178.474 0.300 1 740 72 72 ARG CA C 58.611 0.300 1 741 72 72 ARG CB C 30.682 0.300 1 742 72 72 ARG CD C 42.137 0.300 1 743 72 72 ARG CG C 29.777 0.300 1 744 72 72 ARG N N 118.514 0.300 1 745 72 72 ARG NE N 89.149 0.300 1 746 73 73 ARG H H 7.951 0.030 1 747 73 73 ARG HA H 3.963 0.030 1 748 73 73 ARG HB2 H 1.533 0.030 2 749 73 73 ARG HB3 H 1.400 0.030 2 750 73 73 ARG HD2 H 2.793 0.030 2 751 73 73 ARG HD3 H 2.649 0.030 2 752 73 73 ARG HG2 H 1.208 0.030 1 753 73 73 ARG HG3 H 1.208 0.030 1 754 73 73 ARG C C 177.381 0.300 1 755 73 73 ARG CA C 56.971 0.300 1 756 73 73 ARG CB C 29.928 0.300 1 757 73 73 ARG CD C 42.987 0.300 1 758 73 73 ARG CG C 26.509 0.300 1 759 73 73 ARG N N 118.580 0.300 1 760 74 74 GLY H H 7.730 0.030 1 761 74 74 GLY HA2 H 3.895 0.030 1 762 74 74 GLY HA3 H 3.895 0.030 1 763 74 74 GLY C C 174.225 0.300 1 764 74 74 GLY CA C 45.556 0.300 1 765 74 74 GLY N N 107.410 0.300 1 766 75 75 SER H H 8.028 0.030 1 767 75 75 SER HA H 4.459 0.030 1 768 75 75 SER HB2 H 3.870 0.030 2 769 75 75 SER HB3 H 3.736 0.030 2 770 75 75 SER C C 174.589 0.300 1 771 75 75 SER CA C 58.099 0.300 1 772 75 75 SER CB C 63.951 0.300 1 773 75 75 SER N N 114.906 0.300 1 774 76 76 GLY H H 8.184 0.030 1 775 76 76 GLY HA2 H 4.057 0.030 2 776 76 76 GLY HA3 H 3.972 0.030 2 777 76 76 GLY C C 171.772 0.300 1 778 76 76 GLY CA C 44.689 0.300 1 779 76 76 GLY N N 110.298 0.300 1 780 77 77 PRO HA H 4.422 0.030 1 781 77 77 PRO HB2 H 2.261 0.030 2 782 77 77 PRO HB3 H 1.947 0.030 2 783 77 77 PRO HD2 H 3.571 0.030 2 784 77 77 PRO HD3 H 3.526 0.030 2 785 77 77 PRO HG2 H 1.973 0.030 1 786 77 77 PRO HG3 H 1.973 0.030 1 787 77 77 PRO C C 177.381 0.300 1 788 77 77 PRO CA C 63.245 0.300 1 789 77 77 PRO CB C 32.248 0.300 1 790 77 77 PRO CD C 49.800 0.300 1 791 77 77 PRO CG C 27.136 0.300 1 792 78 78 SER H H 8.514 0.030 1 793 78 78 SER HA H 4.464 0.030 1 794 78 78 SER HB2 H 3.877 0.030 1 795 78 78 SER HB3 H 3.877 0.030 1 796 78 78 SER C C 174.662 0.300 1 797 78 78 SER CA C 58.382 0.300 1 798 78 78 SER CB C 63.644 0.300 1 799 78 78 SER N N 116.342 0.300 1 800 79 79 SER H H 8.308 0.030 1 801 79 79 SER HA H 4.474 0.030 1 802 79 79 SER HB2 H 3.872 0.030 1 803 79 79 SER HB3 H 3.872 0.030 1 804 79 79 SER C C 173.958 0.300 1 805 79 79 SER CA C 58.385 0.300 1 806 79 79 SER CB C 64.139 0.300 1 807 79 79 SER N N 117.827 0.300 1 808 80 80 GLY H H 8.049 0.030 1 809 80 80 GLY C C 179.008 0.300 1 810 80 80 GLY CA C 46.179 0.300 1 811 80 80 GLY N N 116.876 0.300 1 stop_ save_