data_11349 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of LIM domain in LIM-protein 3 ; _BMRB_accession_number 11349 _BMRB_flat_file_name bmr11349.str _Entry_type original _Submission_date 2010-09-07 _Accession_date 2010-09-07 _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 He F. . . 2 Muto Y. . . 3 Inoue M. . . 4 Kigawa T. . . 5 Shirouzu M. . . 6 Terada T. . . 7 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" 403 "13C chemical shifts" 289 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-09-07 original author . stop_ _Original_release_date 2011-09-07 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of LIM domain in LIM-protein 3' _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 He F. . . 2 Muto Y. . . 3 Inoue M. . . 4 Kigawa T. . . 5 Shirouzu M. . . 6 Terada T. . . 7 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 'Skeletal muscle LIM-protein 3' _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 72 _Mol_residue_sequence ; GSSGSSGCQECKKTIMPGTR KMEYKGSSWHETCFICHRCQ QPIGTKSFIPKDNQNFCVPC YEKQHASGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 CYS 9 GLN 10 GLU 11 CYS 12 LYS 13 LYS 14 THR 15 ILE 16 MET 17 PRO 18 GLY 19 THR 20 ARG 21 LYS 22 MET 23 GLU 24 TYR 25 LYS 26 GLY 27 SER 28 SER 29 TRP 30 HIS 31 GLU 32 THR 33 CYS 34 PHE 35 ILE 36 CYS 37 HIS 38 ARG 39 CYS 40 GLN 41 GLN 42 PRO 43 ILE 44 GLY 45 THR 46 LYS 47 SER 48 PHE 49 ILE 50 PRO 51 LYS 52 ASP 53 ASN 54 GLN 55 ASN 56 PHE 57 CYS 58 VAL 59 PRO 60 CYS 61 TYR 62 GLU 63 LYS 64 GLN 65 HIS 66 ALA 67 SER 68 GLY 69 PRO 70 SER 71 SER 72 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 1X4K "Solution Structure Of Lim Domain In Lim-Protein 3" 100.00 72 100.00 100.00 1.40e-44 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_type _Vector_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . plasmid P040830-05 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.8mM U-15, {13C;} 20mM d-Tris-HCl(pH {7.0);} 100mM {NaCl;} 100uM {ZnCl2;} 1mM {d-DTT;} 0.02% NaN3 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.8 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' ZnCl2 100 uM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.6 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 0.863 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 800 _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 298 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 6 6 SER HA H 4.464 0.030 1 2 6 6 SER HB2 H 3.783 0.030 1 3 6 6 SER HB3 H 3.783 0.030 1 4 6 6 SER C C 173.655 0.300 1 5 6 6 SER CA C 58.179 0.300 1 6 6 6 SER CB C 64.185 0.300 1 7 7 7 GLY H H 8.111 0.030 1 8 7 7 GLY HA2 H 3.981 0.030 2 9 7 7 GLY HA3 H 3.331 0.030 2 10 7 7 GLY C C 171.879 0.300 1 11 7 7 GLY CA C 43.973 0.300 1 12 7 7 GLY N N 109.726 0.300 1 13 8 8 CYS H H 8.029 0.030 1 14 8 8 CYS HA H 4.237 0.030 1 15 8 8 CYS HB2 H 3.379 0.030 2 16 8 8 CYS HB3 H 2.163 0.030 2 17 8 8 CYS C C 177.894 0.300 1 18 8 8 CYS CA C 58.087 0.300 1 19 8 8 CYS CB C 31.305 0.300 1 20 8 8 CYS N N 122.845 0.300 1 21 9 9 GLN H H 8.581 0.030 1 22 9 9 GLN HA H 3.710 0.030 1 23 9 9 GLN HB2 H 1.108 0.030 2 24 9 9 GLN HB3 H 0.785 0.030 2 25 9 9 GLN HE21 H 6.834 0.030 2 26 9 9 GLN HE22 H 7.592 0.030 2 27 9 9 GLN HG2 H 2.091 0.030 2 28 9 9 GLN HG3 H 1.980 0.030 2 29 9 9 GLN C C 175.674 0.300 1 30 9 9 GLN CA C 57.528 0.300 1 31 9 9 GLN CB C 28.095 0.300 1 32 9 9 GLN CG C 33.006 0.300 1 33 9 9 GLN N N 130.162 0.300 1 34 9 9 GLN NE2 N 113.507 0.300 1 35 10 10 GLU H H 8.381 0.030 1 36 10 10 GLU HA H 4.703 0.030 1 37 10 10 GLU HB2 H 2.570 0.030 2 38 10 10 GLU HB3 H 2.269 0.030 2 39 10 10 GLU HG2 H 2.862 0.030 2 40 10 10 GLU HG3 H 2.311 0.030 2 41 10 10 GLU C C 176.456 0.300 1 42 10 10 GLU CA C 57.703 0.300 1 43 10 10 GLU CB C 32.247 0.300 1 44 10 10 GLU CG C 34.436 0.300 1 45 10 10 GLU N N 119.398 0.300 1 46 11 11 CYS H H 8.113 0.030 1 47 11 11 CYS HA H 4.892 0.030 1 48 11 11 CYS HB2 H 3.350 0.030 2 49 11 11 CYS HB3 H 3.061 0.030 2 50 11 11 CYS C C 176.010 0.300 1 51 11 11 CYS CA C 59.429 0.300 1 52 11 11 CYS CB C 31.156 0.300 1 53 11 11 CYS N N 116.767 0.300 1 54 12 12 LYS H H 7.733 0.030 1 55 12 12 LYS HA H 4.133 0.030 1 56 12 12 LYS HB2 H 2.250 0.030 2 57 12 12 LYS HB3 H 1.983 0.030 2 58 12 12 LYS HD2 H 1.551 0.030 2 59 12 12 LYS HD3 H 1.490 0.030 2 60 12 12 LYS HE2 H 2.974 0.030 2 61 12 12 LYS HE3 H 2.911 0.030 2 62 12 12 LYS HG2 H 1.350 0.030 2 63 12 12 LYS HG3 H 1.190 0.030 2 64 12 12 LYS C C 175.935 0.300 1 65 12 12 LYS CA C 57.294 0.300 1 66 12 12 LYS CB C 28.798 0.300 1 67 12 12 LYS CD C 28.304 0.300 1 68 12 12 LYS CE C 42.800 0.300 1 69 12 12 LYS CG C 24.885 0.300 1 70 12 12 LYS N N 115.059 0.300 1 71 13 13 LYS H H 8.293 0.030 1 72 13 13 LYS HA H 4.689 0.030 1 73 13 13 LYS HB2 H 2.083 0.030 1 74 13 13 LYS HB3 H 2.083 0.030 1 75 13 13 LYS HD2 H 1.701 0.030 1 76 13 13 LYS HD3 H 1.701 0.030 1 77 13 13 LYS HE2 H 3.027 0.030 1 78 13 13 LYS HE3 H 3.027 0.030 1 79 13 13 LYS HG2 H 1.615 0.030 2 80 13 13 LYS HG3 H 1.489 0.030 2 81 13 13 LYS C C 176.559 0.300 1 82 13 13 LYS CA C 55.443 0.300 1 83 13 13 LYS CB C 34.324 0.300 1 84 13 13 LYS CD C 28.873 0.300 1 85 13 13 LYS CE C 42.439 0.300 1 86 13 13 LYS CG C 25.469 0.300 1 87 13 13 LYS N N 120.631 0.300 1 88 14 14 THR H H 8.311 0.030 1 89 14 14 THR HA H 3.930 0.030 1 90 14 14 THR HB H 3.890 0.030 1 91 14 14 THR HG2 H 1.090 0.030 1 92 14 14 THR C C 174.379 0.300 1 93 14 14 THR CA C 64.123 0.300 1 94 14 14 THR CB C 69.797 0.300 1 95 14 14 THR CG2 C 22.354 0.300 1 96 14 14 THR N N 116.313 0.300 1 97 15 15 ILE H H 8.678 0.030 1 98 15 15 ILE HA H 4.042 0.030 1 99 15 15 ILE HB H 1.522 0.030 1 100 15 15 ILE HD1 H 0.239 0.030 1 101 15 15 ILE HG12 H 1.129 0.030 2 102 15 15 ILE HG13 H -0.442 0.030 2 103 15 15 ILE HG2 H 0.621 0.030 1 104 15 15 ILE C C 175.462 0.300 1 105 15 15 ILE CA C 60.808 0.300 1 106 15 15 ILE CB C 37.230 0.300 1 107 15 15 ILE CD1 C 14.490 0.300 1 108 15 15 ILE CG1 C 26.562 0.300 1 109 15 15 ILE CG2 C 17.693 0.300 1 110 15 15 ILE N N 128.094 0.300 1 111 16 16 MET H H 9.129 0.030 1 112 16 16 MET HA H 4.609 0.030 1 113 16 16 MET HB2 H 2.099 0.030 2 114 16 16 MET HB3 H 2.000 0.030 2 115 16 16 MET HE H 2.130 0.030 1 116 16 16 MET HG2 H 2.769 0.030 2 117 16 16 MET HG3 H 2.572 0.030 2 118 16 16 MET C C 174.777 0.300 1 119 16 16 MET CA C 53.886 0.300 1 120 16 16 MET CB C 30.777 0.300 1 121 16 16 MET CE C 16.942 0.300 1 122 16 16 MET CG C 32.509 0.300 1 123 16 16 MET N N 129.550 0.300 1 124 17 17 PRO HA H 4.385 0.030 1 125 17 17 PRO HB2 H 2.326 0.030 2 126 17 17 PRO HB3 H 1.880 0.030 2 127 17 17 PRO HD2 H 3.934 0.030 2 128 17 17 PRO HD3 H 3.655 0.030 2 129 17 17 PRO HG2 H 2.124 0.030 2 130 17 17 PRO HG3 H 2.015 0.030 2 131 17 17 PRO CA C 64.104 0.300 1 132 17 17 PRO CB C 31.725 0.300 1 133 17 17 PRO CD C 50.878 0.300 1 134 17 17 PRO CG C 27.795 0.300 1 135 18 18 GLY HA2 H 4.217 0.030 2 136 18 18 GLY HA3 H 3.730 0.030 2 137 18 18 GLY C C 174.626 0.300 1 138 18 18 GLY CA C 45.363 0.300 1 139 19 19 THR H H 7.610 0.030 1 140 19 19 THR HA H 4.530 0.030 1 141 19 19 THR HB H 4.319 0.030 1 142 19 19 THR HG2 H 1.328 0.030 1 143 19 19 THR C C 174.228 0.300 1 144 19 19 THR CA C 61.264 0.300 1 145 19 19 THR CB C 70.633 0.300 1 146 19 19 THR CG2 C 22.172 0.300 1 147 19 19 THR N N 112.991 0.300 1 148 20 20 ARG H H 8.739 0.030 1 149 20 20 ARG HA H 4.239 0.030 1 150 20 20 ARG HB2 H 1.798 0.030 1 151 20 20 ARG HB3 H 1.798 0.030 1 152 20 20 ARG HD2 H 3.275 0.030 2 153 20 20 ARG HD3 H 3.208 0.030 2 154 20 20 ARG HG2 H 1.774 0.030 2 155 20 20 ARG HG3 H 1.612 0.030 2 156 20 20 ARG C C 175.921 0.300 1 157 20 20 ARG CA C 57.742 0.300 1 158 20 20 ARG CB C 30.317 0.300 1 159 20 20 ARG CD C 43.134 0.300 1 160 20 20 ARG CG C 27.839 0.300 1 161 20 20 ARG N N 123.393 0.300 1 162 21 21 LYS H H 8.682 0.030 1 163 21 21 LYS HA H 5.129 0.030 1 164 21 21 LYS HB2 H 1.699 0.030 1 165 21 21 LYS HB3 H 1.699 0.030 1 166 21 21 LYS HD2 H 1.540 0.030 2 167 21 21 LYS HD3 H 1.471 0.030 2 168 21 21 LYS HE2 H 2.855 0.030 1 169 21 21 LYS HE3 H 2.855 0.030 1 170 21 21 LYS HG2 H 1.180 0.030 2 171 21 21 LYS HG3 H 1.391 0.030 2 172 21 21 LYS C C 174.475 0.300 1 173 21 21 LYS CA C 54.360 0.300 1 174 21 21 LYS CB C 36.304 0.300 1 175 21 21 LYS CD C 29.897 0.300 1 176 21 21 LYS CE C 42.125 0.300 1 177 21 21 LYS CG C 23.499 0.300 1 178 21 21 LYS N N 123.675 0.300 1 179 22 22 MET H H 8.871 0.030 1 180 22 22 MET HA H 4.767 0.030 1 181 22 22 MET HB2 H 1.353 0.030 2 182 22 22 MET HB3 H 1.313 0.030 2 183 22 22 MET HE H 1.709 0.030 1 184 22 22 MET HG2 H 1.826 0.030 2 185 22 22 MET HG3 H 1.360 0.030 2 186 22 22 MET C C 174.427 0.300 1 187 22 22 MET CA C 53.316 0.300 1 188 22 22 MET CB C 33.860 0.300 1 189 22 22 MET CE C 17.154 0.300 1 190 22 22 MET CG C 31.827 0.300 1 191 22 22 MET N N 121.319 0.300 1 192 23 23 GLU H H 8.411 0.030 1 193 23 23 GLU HA H 5.470 0.030 1 194 23 23 GLU HB2 H 2.000 0.030 2 195 23 23 GLU HB3 H 1.849 0.030 2 196 23 23 GLU HG2 H 2.144 0.030 2 197 23 23 GLU HG3 H 2.087 0.030 2 198 23 23 GLU C C 175.263 0.300 1 199 23 23 GLU CA C 54.982 0.300 1 200 23 23 GLU CB C 33.183 0.300 1 201 23 23 GLU CG C 36.627 0.300 1 202 23 23 GLU N N 123.665 0.300 1 203 24 24 TYR H H 8.900 0.030 1 204 24 24 TYR HA H 4.734 0.030 1 205 24 24 TYR HB2 H 3.029 0.030 2 206 24 24 TYR HB3 H 2.987 0.030 2 207 24 24 TYR HD1 H 7.330 0.030 1 208 24 24 TYR HD2 H 7.330 0.030 1 209 24 24 TYR HE1 H 6.941 0.030 1 210 24 24 TYR HE2 H 6.941 0.030 1 211 24 24 TYR C C 174.365 0.300 1 212 24 24 TYR CA C 58.860 0.300 1 213 24 24 TYR CB C 40.963 0.300 1 214 24 24 TYR CD1 C 133.380 0.300 1 215 24 24 TYR CD2 C 133.380 0.300 1 216 24 24 TYR CE1 C 118.623 0.300 1 217 24 24 TYR CE2 C 118.623 0.300 1 218 24 24 TYR N N 123.200 0.300 1 219 25 25 LYS H H 9.149 0.030 1 220 25 25 LYS HA H 3.623 0.030 1 221 25 25 LYS HB2 H 1.803 0.030 2 222 25 25 LYS HB3 H 1.343 0.030 2 223 25 25 LYS HD2 H 1.500 0.030 1 224 25 25 LYS HD3 H 1.500 0.030 1 225 25 25 LYS HE2 H 2.917 0.030 1 226 25 25 LYS HE3 H 2.917 0.030 1 227 25 25 LYS HG2 H 0.801 0.030 2 228 25 25 LYS HG3 H 0.591 0.030 2 229 25 25 LYS C C 176.161 0.300 1 230 25 25 LYS CA C 57.290 0.300 1 231 25 25 LYS CB C 30.736 0.300 1 232 25 25 LYS CD C 29.442 0.300 1 233 25 25 LYS CE C 42.230 0.300 1 234 25 25 LYS CG C 25.162 0.300 1 235 25 25 LYS N N 127.460 0.300 1 236 26 26 GLY H H 8.672 0.030 1 237 26 26 GLY HA2 H 4.161 0.030 2 238 26 26 GLY HA3 H 3.630 0.030 2 239 26 26 GLY C C 174.797 0.300 1 240 26 26 GLY CA C 45.655 0.300 1 241 26 26 GLY N N 106.045 0.300 1 242 27 27 SER H H 8.041 0.030 1 243 27 27 SER HA H 4.608 0.030 1 244 27 27 SER HB2 H 3.790 0.030 2 245 27 27 SER HB3 H 3.030 0.030 2 246 27 27 SER C C 172.118 0.300 1 247 27 27 SER CA C 58.000 0.300 1 248 27 27 SER CB C 65.733 0.300 1 249 27 27 SER N N 118.277 0.300 1 250 28 28 SER H H 8.420 0.030 1 251 28 28 SER HA H 5.599 0.030 1 252 28 28 SER HB2 H 3.411 0.030 2 253 28 28 SER HB3 H 3.350 0.030 2 254 28 28 SER C C 171.597 0.300 1 255 28 28 SER CA C 57.721 0.300 1 256 28 28 SER CB C 66.552 0.300 1 257 28 28 SER N N 117.001 0.300 1 258 29 29 TRP H H 9.159 0.030 1 259 29 29 TRP HA H 5.881 0.030 1 260 29 29 TRP HB2 H 3.468 0.030 2 261 29 29 TRP HB3 H 2.680 0.030 2 262 29 29 TRP HD1 H 7.099 0.030 1 263 29 29 TRP HE1 H 10.929 0.030 1 264 29 29 TRP HE3 H 7.306 0.030 1 265 29 29 TRP HH2 H 7.367 0.030 1 266 29 29 TRP HZ2 H 7.530 0.030 1 267 29 29 TRP HZ3 H 7.104 0.030 1 268 29 29 TRP C C 178.449 0.300 1 269 29 29 TRP CA C 56.941 0.300 1 270 29 29 TRP CB C 35.505 0.300 1 271 29 29 TRP CD1 C 126.779 0.300 1 272 29 29 TRP CE3 C 121.693 0.300 1 273 29 29 TRP CH2 C 124.300 0.300 1 274 29 29 TRP CZ2 C 114.190 0.300 1 275 29 29 TRP CZ3 C 123.017 0.300 1 276 29 29 TRP N N 121.094 0.300 1 277 29 29 TRP NE1 N 129.957 0.300 1 278 30 30 HIS H H 8.913 0.030 1 279 30 30 HIS HA H 4.521 0.030 1 280 30 30 HIS HB2 H 3.690 0.030 2 281 30 30 HIS HB3 H 3.589 0.030 2 282 30 30 HIS HD2 H 7.609 0.030 1 283 30 30 HIS HE1 H 7.224 0.030 1 284 30 30 HIS C C 178.415 0.300 1 285 30 30 HIS CA C 60.075 0.300 1 286 30 30 HIS CB C 30.794 0.300 1 287 30 30 HIS CD2 C 119.692 0.300 1 288 30 30 HIS CE1 C 138.567 0.300 1 289 30 30 HIS N N 120.381 0.300 1 290 31 31 GLU H H 8.661 0.030 1 291 31 31 GLU HA H 3.860 0.030 1 292 31 31 GLU HB2 H 2.080 0.030 2 293 31 31 GLU HB3 H 1.880 0.030 2 294 31 31 GLU HG2 H 2.233 0.030 2 295 31 31 GLU HG3 H 2.149 0.030 2 296 31 31 GLU C C 178.552 0.300 1 297 31 31 GLU CA C 61.410 0.300 1 298 31 31 GLU CB C 29.848 0.300 1 299 31 31 GLU CG C 36.596 0.300 1 300 31 31 GLU N N 126.025 0.300 1 301 32 32 THR H H 7.988 0.030 1 302 32 32 THR HA H 4.010 0.030 1 303 32 32 THR HB H 4.419 0.030 1 304 32 32 THR HG2 H 1.288 0.030 1 305 32 32 THR C C 176.959 0.300 1 306 32 32 THR CA C 63.457 0.300 1 307 32 32 THR CB C 68.554 0.300 1 308 32 32 THR CG2 C 22.489 0.300 1 309 32 32 THR N N 104.548 0.300 1 310 33 33 CYS H H 7.529 0.030 1 311 33 33 CYS HA H 4.390 0.030 1 312 33 33 CYS HB2 H 3.489 0.030 2 313 33 33 CYS HB3 H 3.250 0.030 2 314 33 33 CYS C C 173.844 0.300 1 315 33 33 CYS CA C 60.652 0.300 1 316 33 33 CYS CB C 31.971 0.300 1 317 33 33 CYS N N 117.452 0.300 1 318 34 34 PHE H H 7.240 0.030 1 319 34 34 PHE HA H 4.139 0.030 1 320 34 34 PHE HB2 H 3.129 0.030 2 321 34 34 PHE HB3 H 2.211 0.030 2 322 34 34 PHE HD1 H 5.850 0.030 1 323 34 34 PHE HD2 H 5.850 0.030 1 324 34 34 PHE HE1 H 5.621 0.030 1 325 34 34 PHE HE2 H 5.621 0.030 1 326 34 34 PHE HZ H 5.150 0.030 1 327 34 34 PHE C C 173.290 0.300 1 328 34 34 PHE CA C 57.125 0.300 1 329 34 34 PHE CB C 37.173 0.300 1 330 34 34 PHE CD1 C 130.963 0.300 1 331 34 34 PHE CD2 C 130.963 0.300 1 332 34 34 PHE CE1 C 130.278 0.300 1 333 34 34 PHE CE2 C 130.278 0.300 1 334 34 34 PHE CZ C 128.521 0.300 1 335 34 34 PHE N N 123.955 0.300 1 336 35 35 ILE H H 7.060 0.030 1 337 35 35 ILE HA H 4.400 0.030 1 338 35 35 ILE HB H 1.099 0.030 1 339 35 35 ILE HD1 H 0.598 0.030 1 340 35 35 ILE HG12 H 0.741 0.030 1 341 35 35 ILE HG13 H 0.741 0.030 1 342 35 35 ILE HG2 H 0.423 0.030 1 343 35 35 ILE C C 174.262 0.300 1 344 35 35 ILE CA C 58.577 0.300 1 345 35 35 ILE CB C 41.911 0.300 1 346 35 35 ILE CD1 C 13.471 0.300 1 347 35 35 ILE CG1 C 24.634 0.300 1 348 35 35 ILE CG2 C 17.152 0.300 1 349 35 35 ILE N N 118.045 0.300 1 350 36 36 CYS H H 7.659 0.030 1 351 36 36 CYS HA H 4.139 0.030 1 352 36 36 CYS HB2 H 3.382 0.030 2 353 36 36 CYS HB3 H 2.591 0.030 2 354 36 36 CYS C C 177.127 0.300 1 355 36 36 CYS CA C 57.809 0.300 1 356 36 36 CYS CB C 31.407 0.300 1 357 36 36 CYS N N 122.560 0.300 1 358 37 37 HIS H H 8.911 0.030 1 359 37 37 HIS HA H 4.064 0.030 1 360 37 37 HIS HB2 H 2.663 0.030 2 361 37 37 HIS HB3 H 2.602 0.030 2 362 37 37 HIS HD2 H 7.051 0.030 1 363 37 37 HIS HE1 H 7.847 0.030 1 364 37 37 HIS C C 175.222 0.300 1 365 37 37 HIS CA C 60.292 0.300 1 366 37 37 HIS CB C 30.685 0.300 1 367 37 37 HIS CD2 C 118.928 0.300 1 368 37 37 HIS CE1 C 138.103 0.300 1 369 37 37 HIS N N 128.702 0.300 1 370 38 38 ARG H H 9.021 0.030 1 371 38 38 ARG HA H 4.539 0.030 1 372 38 38 ARG HB2 H 2.509 0.030 2 373 38 38 ARG HB3 H 1.892 0.030 2 374 38 38 ARG HD2 H 3.288 0.030 2 375 38 38 ARG HD3 H 3.248 0.030 2 376 38 38 ARG HG2 H 1.667 0.030 1 377 38 38 ARG HG3 H 1.667 0.030 1 378 38 38 ARG C C 176.613 0.300 1 379 38 38 ARG CA C 58.345 0.300 1 380 38 38 ARG CB C 30.255 0.300 1 381 38 38 ARG CD C 42.811 0.300 1 382 38 38 ARG CG C 28.111 0.300 1 383 38 38 ARG N N 120.891 0.300 1 384 39 39 CYS H H 8.490 0.030 1 385 39 39 CYS HA H 4.705 0.030 1 386 39 39 CYS HB2 H 3.240 0.030 2 387 39 39 CYS HB3 H 2.740 0.030 2 388 39 39 CYS C C 176.229 0.300 1 389 39 39 CYS CA C 59.916 0.300 1 390 39 39 CYS CB C 31.863 0.300 1 391 39 39 CYS N N 118.981 0.300 1 392 40 40 GLN H H 7.901 0.030 1 393 40 40 GLN HA H 4.019 0.030 1 394 40 40 GLN HB2 H 2.330 0.030 2 395 40 40 GLN HB3 H 2.261 0.030 2 396 40 40 GLN HE21 H 7.065 0.030 2 397 40 40 GLN HE22 H 6.600 0.030 2 398 40 40 GLN HG2 H 2.140 0.030 2 399 40 40 GLN HG3 H 2.009 0.030 2 400 40 40 GLN C C 174.050 0.300 1 401 40 40 GLN CA C 57.472 0.300 1 402 40 40 GLN CB C 25.556 0.300 1 403 40 40 GLN CG C 34.132 0.300 1 404 40 40 GLN N N 115.738 0.300 1 405 40 40 GLN NE2 N 112.847 0.300 1 406 41 41 GLN H H 7.960 0.030 1 407 41 41 GLN HA H 4.688 0.030 1 408 41 41 GLN HB2 H 2.076 0.030 2 409 41 41 GLN HB3 H 2.047 0.030 2 410 41 41 GLN HE21 H 7.450 0.030 2 411 41 41 GLN HE22 H 6.898 0.030 2 412 41 41 GLN HG2 H 2.427 0.030 2 413 41 41 GLN HG3 H 2.398 0.030 2 414 41 41 GLN C C 174.818 0.300 1 415 41 41 GLN CA C 53.321 0.300 1 416 41 41 GLN CB C 28.437 0.300 1 417 41 41 GLN CG C 33.932 0.300 1 418 41 41 GLN N N 118.109 0.300 1 419 41 41 GLN NE2 N 113.683 0.300 1 420 42 42 PRO HA H 4.367 0.030 1 421 42 42 PRO HB2 H 2.301 0.030 2 422 42 42 PRO HB3 H 1.826 0.030 2 423 42 42 PRO HD2 H 3.858 0.030 2 424 42 42 PRO HD3 H 3.619 0.030 2 425 42 42 PRO HG2 H 2.127 0.030 2 426 42 42 PRO HG3 H 1.930 0.030 2 427 42 42 PRO C C 177.199 0.300 1 428 42 42 PRO CA C 63.341 0.300 1 429 42 42 PRO CB C 31.707 0.300 1 430 42 42 PRO CD C 50.802 0.300 1 431 42 42 PRO CG C 27.782 0.300 1 432 43 43 ILE H H 8.303 0.030 1 433 43 43 ILE HA H 3.674 0.030 1 434 43 43 ILE HB H 1.240 0.030 1 435 43 43 ILE HD1 H -0.453 0.030 1 436 43 43 ILE HG12 H 0.762 0.030 2 437 43 43 ILE HG13 H 0.345 0.030 2 438 43 43 ILE HG2 H 0.568 0.030 1 439 43 43 ILE C C 177.380 0.300 1 440 43 43 ILE CA C 62.551 0.300 1 441 43 43 ILE CB C 38.624 0.300 1 442 43 43 ILE CD1 C 11.684 0.300 1 443 43 43 ILE CG1 C 29.080 0.300 1 444 43 43 ILE CG2 C 18.541 0.300 1 445 43 43 ILE N N 125.311 0.300 1 446 44 44 GLY H H 8.740 0.030 1 447 44 44 GLY HA2 H 3.966 0.030 2 448 44 44 GLY HA3 H 3.818 0.030 2 449 44 44 GLY C C 175.243 0.300 1 450 44 44 GLY CA C 46.335 0.300 1 451 44 44 GLY N N 108.786 0.300 1 452 45 45 THR H H 8.420 0.030 1 453 45 45 THR HA H 4.390 0.030 1 454 45 45 THR HB H 4.580 0.030 1 455 45 45 THR HG2 H 1.180 0.030 1 456 45 45 THR C C 175.249 0.300 1 457 45 45 THR CA C 61.611 0.300 1 458 45 45 THR CB C 68.628 0.300 1 459 45 45 THR CG2 C 21.769 0.300 1 460 45 45 THR N N 114.191 0.300 1 461 46 46 LYS H H 7.839 0.030 1 462 46 46 LYS HA H 4.393 0.030 1 463 46 46 LYS HB2 H 2.021 0.030 1 464 46 46 LYS HB3 H 2.021 0.030 1 465 46 46 LYS HD2 H 1.840 0.030 2 466 46 46 LYS HD3 H 1.777 0.030 2 467 46 46 LYS HE2 H 3.079 0.030 2 468 46 46 LYS HE3 H 3.049 0.030 2 469 46 46 LYS HG2 H 1.689 0.030 2 470 46 46 LYS HG3 H 1.551 0.030 2 471 46 46 LYS C C 176.024 0.300 1 472 46 46 LYS CA C 56.489 0.300 1 473 46 46 LYS CB C 33.246 0.300 1 474 46 46 LYS CD C 29.074 0.300 1 475 46 46 LYS CE C 41.838 0.300 1 476 46 46 LYS CG C 24.901 0.300 1 477 46 46 LYS N N 121.383 0.300 1 478 47 47 SER H H 8.103 0.030 1 479 47 47 SER HA H 4.453 0.030 1 480 47 47 SER HB2 H 3.780 0.030 2 481 47 47 SER HB3 H 3.720 0.030 2 482 47 47 SER C C 172.564 0.300 1 483 47 47 SER CA C 58.965 0.300 1 484 47 47 SER CB C 63.775 0.300 1 485 47 47 SER N N 113.892 0.300 1 486 48 48 PHE H H 7.790 0.030 1 487 48 48 PHE HA H 5.120 0.030 1 488 48 48 PHE HB2 H 2.760 0.030 2 489 48 48 PHE HB3 H 2.572 0.030 2 490 48 48 PHE HD1 H 6.808 0.030 1 491 48 48 PHE HD2 H 6.808 0.030 1 492 48 48 PHE HE1 H 6.840 0.030 1 493 48 48 PHE HE2 H 6.840 0.030 1 494 48 48 PHE HZ H 6.298 0.030 1 495 48 48 PHE C C 172.755 0.300 1 496 48 48 PHE CA C 55.486 0.300 1 497 48 48 PHE CB C 41.853 0.300 1 498 48 48 PHE CD1 C 132.272 0.300 1 499 48 48 PHE CD2 C 132.272 0.300 1 500 48 48 PHE CE1 C 131.062 0.300 1 501 48 48 PHE CE2 C 131.062 0.300 1 502 48 48 PHE CZ C 129.558 0.300 1 503 48 48 PHE N N 117.825 0.300 1 504 49 49 ILE H H 9.479 0.030 1 505 49 49 ILE HA H 4.328 0.030 1 506 49 49 ILE HB H 1.290 0.030 1 507 49 49 ILE HD1 H 0.396 0.030 1 508 49 49 ILE HG12 H 0.960 0.030 2 509 49 49 ILE HG13 H 0.718 0.030 2 510 49 49 ILE HG2 H 0.138 0.030 1 511 49 49 ILE C C 174.159 0.300 1 512 49 49 ILE CA C 57.417 0.300 1 513 49 49 ILE CB C 41.158 0.300 1 514 49 49 ILE CD1 C 12.887 0.300 1 515 49 49 ILE CG1 C 27.208 0.300 1 516 49 49 ILE CG2 C 16.851 0.300 1 517 49 49 ILE N N 122.302 0.300 1 518 50 50 PRO HA H 5.580 0.030 1 519 50 50 PRO HB2 H 2.460 0.030 2 520 50 50 PRO HB3 H 2.080 0.030 2 521 50 50 PRO HD2 H 3.690 0.030 2 522 50 50 PRO HD3 H 3.244 0.030 2 523 50 50 PRO HG2 H 2.219 0.030 2 524 50 50 PRO HG3 H 2.031 0.030 2 525 50 50 PRO C C 177.350 0.300 1 526 50 50 PRO CA C 61.405 0.300 1 527 50 50 PRO CB C 32.620 0.300 1 528 50 50 PRO CD C 51.034 0.300 1 529 50 50 PRO CG C 26.588 0.300 1 530 51 51 LYS H H 9.221 0.030 1 531 51 51 LYS HA H 4.481 0.030 1 532 51 51 LYS HB2 H 1.981 0.030 2 533 51 51 LYS HB3 H 1.781 0.030 2 534 51 51 LYS HD2 H 1.654 0.030 2 535 51 51 LYS HD3 H 1.521 0.030 2 536 51 51 LYS HE2 H 2.917 0.030 1 537 51 51 LYS HE3 H 2.917 0.030 1 538 51 51 LYS HG2 H 1.441 0.030 2 539 51 51 LYS HG3 H 1.303 0.030 2 540 51 51 LYS C C 175.613 0.300 1 541 51 51 LYS CA C 56.202 0.300 1 542 51 51 LYS CB C 34.903 0.300 1 543 51 51 LYS CD C 29.107 0.300 1 544 51 51 LYS CE C 42.230 0.300 1 545 51 51 LYS CG C 24.879 0.300 1 546 51 51 LYS N N 124.236 0.300 1 547 52 52 ASP H H 9.322 0.030 1 548 52 52 ASP HA H 4.251 0.030 1 549 52 52 ASP HB2 H 2.882 0.030 2 550 52 52 ASP HB3 H 2.849 0.030 2 551 52 52 ASP C C 176.046 0.300 1 552 52 52 ASP CA C 56.434 0.300 1 553 52 52 ASP CB C 39.469 0.300 1 554 52 52 ASP N N 127.556 0.300 1 555 53 53 ASN H H 8.652 0.030 1 556 53 53 ASN HA H 4.582 0.030 1 557 53 53 ASN HB2 H 3.025 0.030 1 558 53 53 ASN HB3 H 3.025 0.030 1 559 53 53 ASN HD21 H 6.934 0.030 2 560 53 53 ASN HD22 H 7.599 0.030 2 561 53 53 ASN C C 174.132 0.300 1 562 53 53 ASN CA C 54.589 0.300 1 563 53 53 ASN CB C 37.959 0.300 1 564 53 53 ASN N N 114.226 0.300 1 565 53 53 ASN ND2 N 113.301 0.300 1 566 54 54 GLN H H 7.971 0.030 1 567 54 54 GLN HA H 4.419 0.030 1 568 54 54 GLN HB2 H 2.000 0.030 2 569 54 54 GLN HB3 H 1.347 0.030 2 570 54 54 GLN HE21 H 7.219 0.030 2 571 54 54 GLN HE22 H 6.647 0.030 2 572 54 54 GLN HG2 H 2.099 0.030 2 573 54 54 GLN HG3 H 1.833 0.030 2 574 54 54 GLN C C 173.427 0.300 1 575 54 54 GLN CA C 54.151 0.300 1 576 54 54 GLN CB C 32.283 0.300 1 577 54 54 GLN CG C 33.589 0.300 1 578 54 54 GLN N N 118.792 0.300 1 579 54 54 GLN NE2 N 110.285 0.300 1 580 55 55 ASN H H 9.078 0.030 1 581 55 55 ASN HA H 5.112 0.030 1 582 55 55 ASN HB2 H 2.070 0.030 2 583 55 55 ASN HB3 H 1.532 0.030 2 584 55 55 ASN HD21 H 6.990 0.030 2 585 55 55 ASN HD22 H 5.287 0.030 2 586 55 55 ASN C C 175.712 0.300 1 587 55 55 ASN CA C 52.574 0.300 1 588 55 55 ASN CB C 41.037 0.300 1 589 55 55 ASN N N 120.166 0.300 1 590 55 55 ASN ND2 N 111.302 0.300 1 591 56 56 PHE H H 8.286 0.030 1 592 56 56 PHE HA H 6.009 0.030 1 593 56 56 PHE HB2 H 3.418 0.030 2 594 56 56 PHE HB3 H 3.110 0.030 2 595 56 56 PHE HD1 H 7.377 0.030 1 596 56 56 PHE HD2 H 7.377 0.030 1 597 56 56 PHE HE1 H 7.404 0.030 1 598 56 56 PHE HE2 H 7.404 0.030 1 599 56 56 PHE HZ H 7.402 0.030 1 600 56 56 PHE C C 176.476 0.300 1 601 56 56 PHE CA C 55.915 0.300 1 602 56 56 PHE CB C 43.171 0.300 1 603 56 56 PHE CD1 C 131.782 0.300 1 604 56 56 PHE CD2 C 131.782 0.300 1 605 56 56 PHE CE1 C 131.785 0.300 1 606 56 56 PHE CE2 C 131.785 0.300 1 607 56 56 PHE CZ C 130.090 0.300 1 608 56 56 PHE N N 118.430 0.300 1 609 57 57 CYS H H 9.945 0.030 1 610 57 57 CYS HA H 4.845 0.030 1 611 57 57 CYS HB2 H 3.481 0.030 2 612 57 57 CYS HB3 H 2.969 0.030 2 613 57 57 CYS C C 174.639 0.300 1 614 57 57 CYS CA C 58.462 0.300 1 615 57 57 CYS CB C 29.856 0.300 1 616 57 57 CYS N N 123.718 0.300 1 617 58 58 VAL H H 8.752 0.030 1 618 58 58 VAL HA H 3.731 0.030 1 619 58 58 VAL HB H 2.247 0.030 1 620 58 58 VAL HG1 H 0.850 0.030 1 621 58 58 VAL HG2 H 0.945 0.030 1 622 58 58 VAL C C 175.669 0.300 1 623 58 58 VAL CA C 69.258 0.300 1 624 58 58 VAL CB C 29.119 0.300 1 625 58 58 VAL CG1 C 23.308 0.300 2 626 58 58 VAL CG2 C 21.401 0.300 2 627 58 58 VAL N N 120.825 0.300 1 628 59 59 PRO HA H 4.377 0.030 1 629 59 59 PRO HB2 H 2.290 0.030 2 630 59 59 PRO HB3 H 2.011 0.030 2 631 59 59 PRO HD2 H 4.272 0.030 2 632 59 59 PRO HD3 H 3.750 0.030 2 633 59 59 PRO HG2 H 2.251 0.030 2 634 59 59 PRO HG3 H 1.966 0.030 2 635 59 59 PRO C C 170.658 0.300 1 636 59 59 PRO CA C 66.305 0.300 1 637 59 59 PRO CB C 31.133 0.300 1 638 59 59 PRO CD C 49.729 0.300 1 639 59 59 PRO CG C 28.708 0.300 1 640 60 60 CYS H H 8.450 0.030 1 641 60 60 CYS HA H 3.912 0.030 1 642 60 60 CYS HB2 H 3.500 0.030 2 643 60 60 CYS HB3 H 2.794 0.030 2 644 60 60 CYS C C 178.024 0.300 1 645 60 60 CYS CA C 65.824 0.300 1 646 60 60 CYS CB C 31.081 0.300 1 647 60 60 CYS N N 118.779 0.300 1 648 61 61 TYR H H 9.013 0.030 1 649 61 61 TYR HA H 3.598 0.030 1 650 61 61 TYR HB2 H 3.181 0.030 2 651 61 61 TYR HB3 H 2.990 0.030 2 652 61 61 TYR HD1 H 6.711 0.030 1 653 61 61 TYR HD2 H 6.711 0.030 1 654 61 61 TYR HE1 H 6.489 0.030 1 655 61 61 TYR HE2 H 6.489 0.030 1 656 61 61 TYR C C 178.394 0.300 1 657 61 61 TYR CA C 62.702 0.300 1 658 61 61 TYR CB C 38.969 0.300 1 659 61 61 TYR CD1 C 133.115 0.300 1 660 61 61 TYR CD2 C 133.115 0.300 1 661 61 61 TYR CE1 C 118.428 0.300 1 662 61 61 TYR CE2 C 118.428 0.300 1 663 61 61 TYR N N 122.378 0.300 1 664 62 62 GLU H H 8.541 0.030 1 665 62 62 GLU HA H 3.890 0.030 1 666 62 62 GLU HB2 H 2.110 0.030 2 667 62 62 GLU HB3 H 2.004 0.030 2 668 62 62 GLU HG2 H 2.549 0.030 2 669 62 62 GLU HG3 H 2.239 0.030 2 670 62 62 GLU C C 178.731 0.300 1 671 62 62 GLU CA C 58.887 0.300 1 672 62 62 GLU CB C 29.484 0.300 1 673 62 62 GLU CG C 36.794 0.300 1 674 62 62 GLU N N 117.713 0.300 1 675 63 63 LYS H H 7.549 0.030 1 676 63 63 LYS HA H 4.040 0.030 1 677 63 63 LYS HB2 H 1.789 0.030 1 678 63 63 LYS HB3 H 1.789 0.030 1 679 63 63 LYS HD2 H 1.649 0.030 2 680 63 63 LYS HD3 H 1.557 0.030 2 681 63 63 LYS HE2 H 2.927 0.030 1 682 63 63 LYS HE3 H 2.927 0.030 1 683 63 63 LYS HG2 H 1.527 0.030 2 684 63 63 LYS HG3 H 1.431 0.030 2 685 63 63 LYS C C 178.075 0.300 1 686 63 63 LYS CA C 58.148 0.300 1 687 63 63 LYS CB C 32.649 0.300 1 688 63 63 LYS CD C 29.155 0.300 1 689 63 63 LYS CE C 42.199 0.300 1 690 63 63 LYS CG C 25.114 0.300 1 691 63 63 LYS N N 118.018 0.300 1 692 64 64 GLN H H 7.754 0.030 1 693 64 64 GLN HA H 3.951 0.030 1 694 64 64 GLN HB2 H 1.744 0.030 2 695 64 64 GLN HB3 H 1.449 0.030 2 696 64 64 GLN HE21 H 6.345 0.030 2 697 64 64 GLN HE22 H 7.044 0.030 2 698 64 64 GLN HG2 H 1.860 0.030 2 699 64 64 GLN HG3 H 1.784 0.030 2 700 64 64 GLN C C 176.230 0.300 1 701 64 64 GLN CA C 56.855 0.300 1 702 64 64 GLN CB C 29.125 0.300 1 703 64 64 GLN CG C 33.177 0.300 1 704 64 64 GLN N N 117.271 0.300 1 705 64 64 GLN NE2 N 110.896 0.300 1 706 65 65 HIS H H 7.678 0.030 1 707 65 65 HIS HA H 4.417 0.030 1 708 65 65 HIS HB2 H 2.929 0.030 2 709 65 65 HIS HB3 H 2.349 0.030 2 710 65 65 HIS HD2 H 6.473 0.030 1 711 65 65 HIS HE1 H 7.363 0.030 1 712 65 65 HIS C C 174.955 0.300 1 713 65 65 HIS CA C 56.622 0.300 1 714 65 65 HIS CB C 30.072 0.300 1 715 65 65 HIS CD2 C 121.305 0.300 1 716 65 65 HIS CE1 C 137.626 0.300 1 717 65 65 HIS N N 117.068 0.300 1 718 66 66 ALA H H 7.666 0.030 1 719 66 66 ALA HA H 4.309 0.030 1 720 66 66 ALA HB H 1.371 0.030 1 721 66 66 ALA C C 177.641 0.300 1 722 66 66 ALA CA C 52.778 0.300 1 723 66 66 ALA CB C 19.250 0.300 1 724 66 66 ALA N N 123.767 0.300 1 725 67 67 SER H H 8.185 0.030 1 726 67 67 SER HA H 4.460 0.030 1 727 67 67 SER HB2 H 3.869 0.030 1 728 67 67 SER HB3 H 3.869 0.030 1 729 67 67 SER C C 174.578 0.300 1 730 67 67 SER CA C 58.419 0.300 1 731 67 67 SER CB C 64.062 0.300 1 732 67 67 SER N N 114.705 0.300 1 733 68 68 GLY H H 8.123 0.030 1 734 68 68 GLY HA2 H 4.137 0.030 2 735 68 68 GLY HA3 H 4.072 0.030 2 736 68 68 GLY C C 171.799 0.300 1 737 68 68 GLY CA C 44.692 0.300 1 738 68 68 GLY N N 110.488 0.300 1 739 69 69 PRO HA H 4.455 0.030 1 740 69 69 PRO HB2 H 2.269 0.030 2 741 69 69 PRO HB3 H 1.949 0.030 2 742 69 69 PRO HD2 H 3.608 0.030 1 743 69 69 PRO HD3 H 3.608 0.030 1 744 69 69 PRO HG2 H 1.997 0.030 1 745 69 69 PRO HG3 H 1.997 0.030 1 746 69 69 PRO C C 177.377 0.300 1 747 69 69 PRO CA C 63.274 0.300 1 748 69 69 PRO CB C 32.202 0.300 1 749 69 69 PRO CD C 49.808 0.300 1 750 69 69 PRO CG C 27.147 0.300 1 751 70 70 SER H H 8.488 0.030 1 752 70 70 SER HA H 4.460 0.030 1 753 70 70 SER HB2 H 3.895 0.030 1 754 70 70 SER HB3 H 3.895 0.030 1 755 70 70 SER C C 177.233 0.300 1 756 70 70 SER CA C 58.554 0.300 1 757 70 70 SER CB C 63.940 0.300 1 758 70 70 SER N N 116.368 0.300 1 stop_ save_