data_11136 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the 12th KH type I domain from human Vigilin ; _BMRB_accession_number 11136 _BMRB_flat_file_name bmr11136.str _Entry_type original _Submission_date 2010-03-31 _Accession_date 2010-03-31 _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 Tomizawa T. . . 2 Kigawa T. . . 3 Koshiba S. . . 4 Inoue M. . . 5 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" 574 "13C chemical shifts" 435 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-04-01 original author . stop_ _Original_release_date 2011-04-01 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the 12th KH type I domain from human Vigilin' _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 Tomizawa T. . . 2 Kigawa T. . . 3 Koshiba S. . . 4 Inoue M. . . 5 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 Vigilin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'KH domain' $entity_1 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 'KH domain' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; GSSGSSGKEALEALVPVTIE VEVPFDLHRYVIGQKGSGIR KMMDEFEVNIHVPAPELQSD IIAITGLAANLDRAKAGLLE RVKELQAEQEDRALRSFKSG PSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 LYS 9 GLU 10 ALA 11 LEU 12 GLU 13 ALA 14 LEU 15 VAL 16 PRO 17 VAL 18 THR 19 ILE 20 GLU 21 VAL 22 GLU 23 VAL 24 PRO 25 PHE 26 ASP 27 LEU 28 HIS 29 ARG 30 TYR 31 VAL 32 ILE 33 GLY 34 GLN 35 LYS 36 GLY 37 SER 38 GLY 39 ILE 40 ARG 41 LYS 42 MET 43 MET 44 ASP 45 GLU 46 PHE 47 GLU 48 VAL 49 ASN 50 ILE 51 HIS 52 VAL 53 PRO 54 ALA 55 PRO 56 GLU 57 LEU 58 GLN 59 SER 60 ASP 61 ILE 62 ILE 63 ALA 64 ILE 65 THR 66 GLY 67 LEU 68 ALA 69 ALA 70 ASN 71 LEU 72 ASP 73 ARG 74 ALA 75 LYS 76 ALA 77 GLY 78 LEU 79 LEU 80 GLU 81 ARG 82 VAL 83 LYS 84 GLU 85 LEU 86 GLN 87 ALA 88 GLU 89 GLN 90 GLU 91 ASP 92 ARG 93 ALA 94 LEU 95 ARG 96 SER 97 PHE 98 LYS 99 SER 100 GLY 101 PRO 102 SER 103 SER 104 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 2CTK "Solution Structure Of The 12th Kh Type I Domain From Human Vigilin" 100.00 104 100.00 100.00 6.97e-67 stop_ 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' . Escherichia coli . P050131-01 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.28mM KH domain U-15N, {13C;} 20mM d-Tris-HCl(pH {7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.28 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' 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 20030801 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 '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 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 'KH domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.763 0.030 1 2 1 1 GLY HA3 H 3.763 0.030 1 3 1 1 GLY CA C 41.338 0.300 1 4 6 6 SER HA H 4.404 0.030 1 5 6 6 SER HB2 H 3.805 0.030 2 6 6 6 SER C C 172.792 0.300 1 7 6 6 SER CA C 56.292 0.300 1 8 6 6 SER CB C 61.457 0.300 1 9 7 7 GLY H H 8.405 0.030 1 10 7 7 GLY HA2 H 3.901 0.030 1 11 7 7 GLY HA3 H 3.901 0.030 1 12 7 7 GLY C C 172.061 0.300 1 13 7 7 GLY CA C 43.087 0.300 1 14 7 7 GLY N N 110.612 0.300 1 15 8 8 LYS H H 8.101 0.030 1 16 8 8 LYS HA H 4.184 0.030 1 17 8 8 LYS HB2 H 1.765 0.030 2 18 8 8 LYS HB3 H 1.642 0.030 2 19 8 8 LYS HD2 H 1.585 0.030 1 20 8 8 LYS HD3 H 1.585 0.030 1 21 8 8 LYS HE2 H 2.889 0.030 1 22 8 8 LYS HE3 H 2.889 0.030 1 23 8 8 LYS HG2 H 1.304 0.030 1 24 8 8 LYS HG3 H 1.304 0.030 1 25 8 8 LYS C C 174.666 0.300 1 26 8 8 LYS CA C 54.445 0.300 1 27 8 8 LYS CB C 30.602 0.300 1 28 8 8 LYS CD C 26.836 0.300 1 29 8 8 LYS CE C 39.942 0.300 1 30 8 8 LYS CG C 22.302 0.300 1 31 8 8 LYS N N 120.558 0.300 1 32 9 9 GLU H H 8.508 0.030 1 33 9 9 GLU HA H 4.094 0.030 1 34 9 9 GLU HB2 H 1.864 0.030 1 35 9 9 GLU HB3 H 1.864 0.030 1 36 9 9 GLU HG2 H 2.186 0.030 1 37 9 9 GLU HG3 H 2.186 0.030 1 38 9 9 GLU C C 174.421 0.300 1 39 9 9 GLU CA C 55.083 0.300 1 40 9 9 GLU CB C 27.500 0.300 1 41 9 9 GLU CG C 34.199 0.300 1 42 9 9 GLU N N 121.082 0.300 1 43 10 10 ALA H H 8.126 0.030 1 44 10 10 ALA HA H 4.189 0.030 1 45 10 10 ALA HB H 1.289 0.030 1 46 10 10 ALA C C 175.763 0.300 1 47 10 10 ALA CA C 50.430 0.300 1 48 10 10 ALA CB C 16.544 0.300 1 49 10 10 ALA N N 123.948 0.300 1 50 11 11 LEU H H 7.969 0.030 1 51 11 11 LEU HA H 4.170 0.030 1 52 11 11 LEU HB2 H 1.637 0.030 2 53 11 11 LEU HB3 H 1.520 0.030 2 54 11 11 LEU HD1 H 0.831 0.030 1 55 11 11 LEU HD2 H 0.779 0.030 1 56 11 11 LEU HG H 1.577 0.030 1 57 11 11 LEU C C 175.863 0.300 1 58 11 11 LEU CA C 53.454 0.300 1 59 11 11 LEU CB C 39.743 0.300 1 60 11 11 LEU CD1 C 22.610 0.300 2 61 11 11 LEU CD2 C 20.886 0.300 2 62 11 11 LEU CG C 24.801 0.300 1 63 11 11 LEU N N 120.137 0.300 1 64 12 12 GLU H H 8.227 0.030 1 65 12 12 GLU HA H 4.096 0.030 1 66 12 12 GLU HB2 H 1.950 0.030 2 67 12 12 GLU HB3 H 1.872 0.030 2 68 12 12 GLU HG2 H 2.272 0.030 2 69 12 12 GLU HG3 H 2.158 0.030 2 70 12 12 GLU C C 174.359 0.300 1 71 12 12 GLU CA C 54.852 0.300 1 72 12 12 GLU CB C 27.579 0.300 1 73 12 12 GLU CG C 33.972 0.300 1 74 12 12 GLU N N 120.466 0.300 1 75 13 13 ALA H H 7.982 0.030 1 76 13 13 ALA HA H 4.203 0.030 1 77 13 13 ALA HB H 1.325 0.030 1 78 13 13 ALA C C 175.457 0.300 1 79 13 13 ALA CA C 50.519 0.300 1 80 13 13 ALA CB C 16.759 0.300 1 81 13 13 ALA N N 122.994 0.300 1 82 14 14 LEU H H 7.974 0.030 1 83 14 14 LEU HA H 4.345 0.030 1 84 14 14 LEU HB2 H 1.638 0.030 2 85 14 14 LEU HB3 H 1.521 0.030 2 86 14 14 LEU HD1 H 0.860 0.030 1 87 14 14 LEU HD2 H 0.783 0.030 1 88 14 14 LEU HG H 1.578 0.030 1 89 14 14 LEU C C 174.146 0.300 1 90 14 14 LEU CA C 52.356 0.300 1 91 14 14 LEU CB C 39.769 0.300 1 92 14 14 LEU CD1 C 23.044 0.300 2 93 14 14 LEU CD2 C 20.835 0.300 2 94 14 14 LEU CG C 24.603 0.300 1 95 14 14 LEU N N 119.916 0.300 1 96 15 15 VAL H H 7.617 0.030 1 97 15 15 VAL HA H 4.378 0.030 1 98 15 15 VAL HB H 2.005 0.030 1 99 15 15 VAL HG1 H 0.835 0.030 1 100 15 15 VAL HG2 H 0.884 0.030 1 101 15 15 VAL C C 171.743 0.300 1 102 15 15 VAL CA C 57.115 0.300 1 103 15 15 VAL CB C 30.763 0.300 1 104 15 15 VAL CG1 C 18.079 0.300 2 105 15 15 VAL CG2 C 18.574 0.300 2 106 15 15 VAL N N 121.009 0.300 1 107 16 16 PRO HA H 4.174 0.030 1 108 16 16 PRO HB2 H 1.924 0.030 2 109 16 16 PRO HB3 H 1.642 0.030 2 110 16 16 PRO HD2 H 3.601 0.030 2 111 16 16 PRO HD3 H 3.783 0.030 2 112 16 16 PRO HG2 H 1.791 0.030 2 113 16 16 PRO HG3 H 1.914 0.030 2 114 16 16 PRO C C 173.157 0.300 1 115 16 16 PRO CA C 60.764 0.300 1 116 16 16 PRO CB C 30.133 0.300 1 117 16 16 PRO CD C 48.681 0.300 1 118 16 16 PRO CG C 24.996 0.300 1 119 17 17 VAL H H 8.571 0.030 1 120 17 17 VAL HA H 4.371 0.030 1 121 17 17 VAL HB H 2.051 0.030 1 122 17 17 VAL HG1 H 0.867 0.030 1 123 17 17 VAL HG2 H 0.876 0.030 1 124 17 17 VAL C C 171.640 0.300 1 125 17 17 VAL CA C 58.110 0.300 1 126 17 17 VAL CB C 32.879 0.300 1 127 17 17 VAL CG1 C 19.368 0.300 2 128 17 17 VAL CG2 C 17.692 0.300 2 129 17 17 VAL N N 119.724 0.300 1 130 18 18 THR H H 8.158 0.030 1 131 18 18 THR HA H 5.509 0.030 1 132 18 18 THR HB H 3.629 0.030 1 133 18 18 THR HG2 H 0.964 0.030 1 134 18 18 THR C C 172.848 0.300 1 135 18 18 THR CA C 59.269 0.300 1 136 18 18 THR CB C 69.046 0.300 1 137 18 18 THR CG2 C 19.527 0.300 1 138 18 18 THR N N 117.694 0.300 1 139 19 19 ILE H H 9.121 0.030 1 140 19 19 ILE HA H 4.641 0.030 1 141 19 19 ILE HB H 1.779 0.030 1 142 19 19 ILE HD1 H 0.691 0.030 1 143 19 19 ILE HG12 H 1.279 0.030 2 144 19 19 ILE HG13 H 1.032 0.030 2 145 19 19 ILE HG2 H 0.806 0.030 1 146 19 19 ILE C C 171.454 0.300 1 147 19 19 ILE CA C 56.927 0.300 1 148 19 19 ILE CB C 39.538 0.300 1 149 19 19 ILE CD1 C 12.286 0.300 1 150 19 19 ILE CG1 C 23.729 0.300 1 151 19 19 ILE CG2 C 15.524 0.300 1 152 19 19 ILE N N 121.463 0.300 1 153 20 20 GLU H H 8.294 0.030 1 154 20 20 GLU HA H 4.732 0.030 1 155 20 20 GLU HB2 H 1.802 0.030 2 156 20 20 GLU HB3 H 1.648 0.030 2 157 20 20 GLU HG2 H 1.810 0.030 2 158 20 20 GLU HG3 H 2.125 0.030 2 159 20 20 GLU C C 173.659 0.300 1 160 20 20 GLU CA C 52.906 0.300 1 161 20 20 GLU CB C 29.682 0.300 1 162 20 20 GLU CG C 34.516 0.300 1 163 20 20 GLU N N 120.050 0.300 1 164 21 21 VAL H H 9.124 0.030 1 165 21 21 VAL HA H 4.171 0.030 1 166 21 21 VAL HB H 1.767 0.030 1 167 21 21 VAL HG1 H 0.766 0.030 1 168 21 21 VAL HG2 H 0.689 0.030 1 169 21 21 VAL C C 171.616 0.300 1 170 21 21 VAL CA C 58.389 0.300 1 171 21 21 VAL CB C 32.200 0.300 1 172 21 21 VAL CG1 C 19.325 0.300 2 173 21 21 VAL CG2 C 18.920 0.300 2 174 21 21 VAL N N 123.150 0.300 1 175 22 22 GLU H H 8.484 0.030 1 176 22 22 GLU HA H 4.656 0.030 1 177 22 22 GLU HB2 H 1.852 0.030 1 178 22 22 GLU HB3 H 1.852 0.030 1 179 22 22 GLU HG2 H 2.183 0.030 2 180 22 22 GLU HG3 H 1.963 0.030 2 181 22 22 GLU C C 173.386 0.300 1 182 22 22 GLU CA C 54.127 0.300 1 183 22 22 GLU CB C 27.454 0.300 1 184 22 22 GLU CG C 34.255 0.300 1 185 22 22 GLU N N 126.443 0.300 1 186 23 23 VAL H H 8.840 0.030 1 187 23 23 VAL HA H 4.377 0.030 1 188 23 23 VAL HB H 1.739 0.030 1 189 23 23 VAL HG1 H 0.851 0.030 1 190 23 23 VAL HG2 H 0.728 0.030 1 191 23 23 VAL C C 170.140 0.300 1 192 23 23 VAL CA C 56.982 0.300 1 193 23 23 VAL CB C 34.353 0.300 1 194 23 23 VAL CG1 C 19.006 0.300 2 195 23 23 VAL CG2 C 19.470 0.300 2 196 23 23 VAL N N 127.046 0.300 1 197 24 24 PRO HA H 4.126 0.030 1 198 24 24 PRO HB2 H 2.242 0.030 2 199 24 24 PRO HB3 H 1.775 0.030 2 200 24 24 PRO HD2 H 3.359 0.030 2 201 24 24 PRO HD3 H 3.785 0.030 2 202 24 24 PRO HG2 H 1.940 0.030 1 203 24 24 PRO HG3 H 1.940 0.030 1 204 24 24 PRO C C 175.123 0.300 1 205 24 24 PRO CA C 61.555 0.300 1 206 24 24 PRO CB C 30.051 0.300 1 207 24 24 PRO CD C 48.583 0.300 1 208 24 24 PRO CG C 25.352 0.300 1 209 25 25 PHE H H 8.787 0.030 1 210 25 25 PHE HA H 2.540 0.030 1 211 25 25 PHE HB2 H 2.906 0.030 2 212 25 25 PHE HB3 H 2.398 0.030 2 213 25 25 PHE HD1 H 6.998 0.030 1 214 25 25 PHE HD2 H 6.998 0.030 1 215 25 25 PHE HE1 H 7.287 0.030 1 216 25 25 PHE HE2 H 7.287 0.030 1 217 25 25 PHE HZ H 7.133 0.030 1 218 25 25 PHE C C 175.288 0.300 1 219 25 25 PHE CA C 57.987 0.300 1 220 25 25 PHE CB C 36.858 0.300 1 221 25 25 PHE CD1 C 129.770 0.300 1 222 25 25 PHE CD2 C 129.770 0.300 1 223 25 25 PHE CE1 C 128.985 0.300 1 224 25 25 PHE CE2 C 128.985 0.300 1 225 25 25 PHE CZ C 127.426 0.300 1 226 25 25 PHE N N 124.730 0.300 1 227 26 26 ASP H H 8.535 0.030 1 228 26 26 ASP HA H 3.882 0.030 1 229 26 26 ASP HB2 H 2.400 0.030 1 230 26 26 ASP HB3 H 2.400 0.030 1 231 26 26 ASP C C 174.369 0.300 1 232 26 26 ASP CA C 54.070 0.300 1 233 26 26 ASP CB C 37.964 0.300 1 234 26 26 ASP N N 117.917 0.300 1 235 27 27 LEU H H 8.129 0.030 1 236 27 27 LEU HA H 4.551 0.030 1 237 27 27 LEU HB2 H 1.793 0.030 2 238 27 27 LEU HB3 H 1.505 0.030 2 239 27 27 LEU HD1 H 0.816 0.030 1 240 27 27 LEU HD2 H 0.726 0.030 1 241 27 27 LEU HG H 1.675 0.030 1 242 27 27 LEU C C 177.183 0.300 1 243 27 27 LEU CA C 52.033 0.300 1 244 27 27 LEU CB C 40.262 0.300 1 245 27 27 LEU CD1 C 23.972 0.300 2 246 27 27 LEU CD2 C 20.571 0.300 2 247 27 27 LEU CG C 24.553 0.300 1 248 27 27 LEU N N 114.206 0.300 1 249 28 28 HIS H H 8.151 0.030 1 250 28 28 HIS HA H 3.886 0.030 1 251 28 28 HIS HB2 H 3.007 0.030 2 252 28 28 HIS HB3 H 2.803 0.030 2 253 28 28 HIS HD2 H 6.346 0.030 1 254 28 28 HIS HE1 H 7.834 0.030 1 255 28 28 HIS C C 175.786 0.300 1 256 28 28 HIS CA C 58.035 0.300 1 257 28 28 HIS CB C 28.444 0.300 1 258 28 28 HIS CD2 C 112.728 0.300 1 259 28 28 HIS CE1 C 137.733 0.300 1 260 28 28 HIS N N 121.867 0.300 1 261 29 29 ARG H H 8.365 0.030 1 262 29 29 ARG HA H 3.918 0.030 1 263 29 29 ARG HB2 H 1.361 0.030 2 264 29 29 ARG HB3 H 1.492 0.030 2 265 29 29 ARG HD2 H 2.793 0.030 1 266 29 29 ARG HD3 H 2.793 0.030 1 267 29 29 ARG HG2 H 1.036 0.030 2 268 29 29 ARG HG3 H 0.548 0.030 2 269 29 29 ARG C C 175.459 0.300 1 270 29 29 ARG CA C 56.090 0.300 1 271 29 29 ARG CB C 26.328 0.300 1 272 29 29 ARG CD C 40.994 0.300 1 273 29 29 ARG CG C 23.163 0.300 1 274 29 29 ARG N N 114.800 0.300 1 275 30 30 TYR H H 7.135 0.030 1 276 30 30 TYR HA H 4.355 0.030 1 277 30 30 TYR HB2 H 3.146 0.030 2 278 30 30 TYR HB3 H 2.803 0.030 2 279 30 30 TYR HD1 H 7.046 0.030 1 280 30 30 TYR HD2 H 7.046 0.030 1 281 30 30 TYR HE1 H 6.746 0.030 1 282 30 30 TYR HE2 H 6.746 0.030 1 283 30 30 TYR C C 174.822 0.300 1 284 30 30 TYR CA C 56.745 0.300 1 285 30 30 TYR CB C 36.706 0.300 1 286 30 30 TYR CD1 C 130.230 0.300 1 287 30 30 TYR CD2 C 130.230 0.300 1 288 30 30 TYR CE1 C 116.124 0.300 1 289 30 30 TYR CE2 C 116.124 0.300 1 290 30 30 TYR N N 118.540 0.300 1 291 31 31 VAL H H 7.659 0.030 1 292 31 31 VAL HA H 3.473 0.030 1 293 31 31 VAL HB H 2.045 0.030 1 294 31 31 VAL HG1 H 0.607 0.030 1 295 31 31 VAL HG2 H 0.736 0.030 1 296 31 31 VAL C C 174.254 0.300 1 297 31 31 VAL CA C 63.005 0.300 1 298 31 31 VAL CB C 29.462 0.300 1 299 31 31 VAL CG1 C 18.888 0.300 2 300 31 31 VAL CG2 C 20.043 0.300 2 301 31 31 VAL N N 119.235 0.300 1 302 32 32 ILE H H 7.717 0.030 1 303 32 32 ILE HA H 3.669 0.030 1 304 32 32 ILE HB H 1.733 0.030 1 305 32 32 ILE HD1 H 0.748 0.030 1 306 32 32 ILE HG12 H 0.991 0.030 2 307 32 32 ILE HG13 H 1.513 0.030 2 308 32 32 ILE HG2 H 0.954 0.030 1 309 32 32 ILE C C 175.387 0.300 1 310 32 32 ILE CA C 61.861 0.300 1 311 32 32 ILE CB C 36.753 0.300 1 312 32 32 ILE CD1 C 11.254 0.300 1 313 32 32 ILE CG1 C 25.934 0.300 1 314 32 32 ILE CG2 C 15.625 0.300 1 315 32 32 ILE N N 115.189 0.300 1 316 33 33 GLY H H 7.247 0.030 1 317 33 33 GLY HA2 H 3.854 0.030 2 318 33 33 GLY HA3 H 3.944 0.030 2 319 33 33 GLY C C 171.961 0.300 1 320 33 33 GLY CA C 42.117 0.300 1 321 33 33 GLY N N 104.362 0.300 1 322 34 34 GLN HA H 4.144 0.030 1 323 34 34 GLN HB2 H 1.967 0.030 1 324 34 34 GLN HB3 H 1.967 0.030 1 325 34 34 GLN HE21 H 7.484 0.030 2 326 34 34 GLN HE22 H 6.827 0.030 2 327 34 34 GLN HG2 H 2.352 0.030 2 328 34 34 GLN HG3 H 2.295 0.030 2 329 34 34 GLN CA C 54.898 0.300 1 330 34 34 GLN CB C 26.439 0.300 1 331 34 34 GLN CG C 31.398 0.300 1 332 34 34 GLN NE2 N 111.900 0.300 1 333 35 35 LYS HA H 3.967 0.030 1 334 35 35 LYS HB2 H 1.924 0.030 2 335 35 35 LYS HB3 H 1.803 0.030 2 336 35 35 LYS HD2 H 1.585 0.030 1 337 35 35 LYS HD3 H 1.585 0.030 1 338 35 35 LYS HE2 H 2.900 0.030 1 339 35 35 LYS HE3 H 2.900 0.030 1 340 35 35 LYS HG2 H 1.336 0.030 2 341 35 35 LYS HG3 H 1.386 0.030 2 342 35 35 LYS C C 174.581 0.300 1 343 35 35 LYS CA C 55.170 0.300 1 344 35 35 LYS CB C 28.649 0.300 1 345 35 35 LYS CD C 26.836 0.300 1 346 35 35 LYS CE C 39.942 0.300 1 347 35 35 LYS CG C 23.118 0.300 1 348 36 36 GLY H H 7.857 0.030 1 349 36 36 GLY HA2 H 4.012 0.030 2 350 36 36 GLY HA3 H 3.751 0.030 2 351 36 36 GLY C C 173.401 0.300 1 352 36 36 GLY CA C 43.674 0.300 1 353 36 36 GLY N N 106.296 0.300 1 354 37 37 SER H H 7.975 0.030 1 355 37 37 SER HA H 4.059 0.030 1 356 37 37 SER HB2 H 3.936 0.030 1 357 37 37 SER HB3 H 3.936 0.030 1 358 37 37 SER C C 173.917 0.300 1 359 37 37 SER CA C 58.354 0.300 1 360 37 37 SER CB C 61.004 0.300 1 361 37 37 SER N N 115.116 0.300 1 362 38 38 GLY H H 8.565 0.030 1 363 38 38 GLY HA2 H 3.840 0.030 1 364 38 38 GLY HA3 H 3.840 0.030 1 365 38 38 GLY C C 174.335 0.300 1 366 38 38 GLY CA C 44.541 0.300 1 367 38 38 GLY N N 111.410 0.300 1 368 39 39 ILE H H 7.591 0.030 1 369 39 39 ILE HA H 3.939 0.030 1 370 39 39 ILE HB H 1.889 0.030 1 371 39 39 ILE HD1 H 0.714 0.030 1 372 39 39 ILE HG12 H 1.159 0.030 2 373 39 39 ILE HG13 H 1.492 0.030 2 374 39 39 ILE HG2 H 0.867 0.030 1 375 39 39 ILE C C 175.010 0.300 1 376 39 39 ILE CA C 60.972 0.300 1 377 39 39 ILE CB C 35.604 0.300 1 378 39 39 ILE CD1 C 10.734 0.300 1 379 39 39 ILE CG1 C 25.903 0.300 1 380 39 39 ILE CG2 C 15.749 0.300 1 381 39 39 ILE N N 120.254 0.300 1 382 40 40 ARG H H 7.935 0.030 1 383 40 40 ARG HA H 3.946 0.030 1 384 40 40 ARG HB2 H 1.830 0.030 1 385 40 40 ARG HB3 H 1.830 0.030 1 386 40 40 ARG HD2 H 3.213 0.030 2 387 40 40 ARG HD3 H 3.146 0.030 2 388 40 40 ARG HG2 H 1.591 0.030 1 389 40 40 ARG HG3 H 1.591 0.030 1 390 40 40 ARG C C 175.519 0.300 1 391 40 40 ARG CA C 57.151 0.300 1 392 40 40 ARG CB C 27.660 0.300 1 393 40 40 ARG CD C 40.851 0.300 1 394 40 40 ARG CG C 24.693 0.300 1 395 40 40 ARG N N 122.178 0.300 1 396 41 41 LYS H H 7.622 0.030 1 397 41 41 LYS HA H 4.042 0.030 1 398 41 41 LYS HB2 H 1.822 0.030 1 399 41 41 LYS HB3 H 1.822 0.030 1 400 41 41 LYS HD2 H 1.574 0.030 1 401 41 41 LYS HD3 H 1.574 0.030 1 402 41 41 LYS HE2 H 2.867 0.030 1 403 41 41 LYS HE3 H 2.867 0.030 1 404 41 41 LYS HG2 H 1.308 0.030 2 405 41 41 LYS HG3 H 1.428 0.030 2 406 41 41 LYS C C 176.524 0.300 1 407 41 41 LYS CA C 57.081 0.300 1 408 41 41 LYS CB C 29.968 0.300 1 409 41 41 LYS CD C 27.165 0.300 1 410 41 41 LYS CE C 39.778 0.300 1 411 41 41 LYS CG C 22.480 0.300 1 412 41 41 LYS N N 118.031 0.300 1 413 42 42 MET H H 7.301 0.030 1 414 42 42 MET HA H 3.933 0.030 1 415 42 42 MET HB2 H 2.087 0.030 2 416 42 42 MET HB3 H 1.908 0.030 2 417 42 42 MET HE H 1.919 0.030 1 418 42 42 MET HG2 H 2.369 0.030 2 419 42 42 MET HG3 H 2.626 0.030 2 420 42 42 MET C C 175.581 0.300 1 421 42 42 MET CA C 56.816 0.300 1 422 42 42 MET CB C 31.491 0.300 1 423 42 42 MET CE C 14.861 0.300 1 424 42 42 MET CG C 30.388 0.300 1 425 42 42 MET N N 117.166 0.300 1 426 43 43 MET H H 8.273 0.030 1 427 43 43 MET HA H 3.973 0.030 1 428 43 43 MET HB2 H 2.208 0.030 1 429 43 43 MET HB3 H 2.208 0.030 1 430 43 43 MET HE H 2.070 0.030 1 431 43 43 MET HG2 H 2.625 0.030 1 432 43 43 MET HG3 H 2.625 0.030 1 433 43 43 MET C C 176.615 0.300 1 434 43 43 MET CA C 57.711 0.300 1 435 43 43 MET CB C 30.738 0.300 1 436 43 43 MET CE C 14.916 0.300 1 437 43 43 MET CG C 30.382 0.300 1 438 43 43 MET N N 117.656 0.300 1 439 44 44 ASP H H 8.053 0.030 1 440 44 44 ASP HA H 4.348 0.030 1 441 44 44 ASP HB2 H 2.567 0.030 2 442 44 44 ASP HB3 H 2.697 0.030 2 443 44 44 ASP C C 176.475 0.300 1 444 44 44 ASP CA C 54.552 0.300 1 445 44 44 ASP CB C 38.129 0.300 1 446 44 44 ASP N N 118.199 0.300 1 447 45 45 GLU H H 8.005 0.030 1 448 45 45 GLU HA H 3.784 0.030 1 449 45 45 GLU HB2 H 1.682 0.030 2 450 45 45 GLU HB3 H 1.286 0.030 2 451 45 45 GLU HG2 H 1.531 0.030 2 452 45 45 GLU HG3 H 1.866 0.030 2 453 45 45 GLU C C 176.056 0.300 1 454 45 45 GLU CA C 56.639 0.300 1 455 45 45 GLU CB C 27.193 0.300 1 456 45 45 GLU CG C 33.448 0.300 1 457 45 45 GLU N N 119.375 0.300 1 458 46 46 PHE H H 7.773 0.030 1 459 46 46 PHE HA H 4.721 0.030 1 460 46 46 PHE HB2 H 3.320 0.030 2 461 46 46 PHE HB3 H 2.746 0.030 2 462 46 46 PHE HD1 H 7.093 0.030 1 463 46 46 PHE HD2 H 7.093 0.030 1 464 46 46 PHE HE1 H 7.146 0.030 1 465 46 46 PHE HE2 H 7.146 0.030 1 466 46 46 PHE C C 171.885 0.300 1 467 46 46 PHE CA C 54.233 0.300 1 468 46 46 PHE CB C 37.571 0.300 1 469 46 46 PHE CD1 C 128.598 0.300 1 470 46 46 PHE CD2 C 128.598 0.300 1 471 46 46 PHE CE1 C 128.671 0.300 1 472 46 46 PHE CE2 C 128.671 0.300 1 473 46 46 PHE N N 113.359 0.300 1 474 47 47 GLU H H 7.766 0.030 1 475 47 47 GLU HA H 3.938 0.030 1 476 47 47 GLU HB2 H 2.113 0.030 1 477 47 47 GLU HB3 H 2.113 0.030 1 478 47 47 GLU HG2 H 2.114 0.030 2 479 47 47 GLU HG3 H 2.020 0.030 2 480 47 47 GLU C C 173.125 0.300 1 481 47 47 GLU CA C 54.975 0.300 1 482 47 47 GLU CB C 24.652 0.300 1 483 47 47 GLU CG C 34.810 0.300 1 484 47 47 GLU N N 116.416 0.300 1 485 48 48 VAL H H 7.487 0.030 1 486 48 48 VAL HA H 4.868 0.030 1 487 48 48 VAL HB H 1.926 0.030 1 488 48 48 VAL HG1 H 0.657 0.030 1 489 48 48 VAL HG2 H 0.546 0.030 1 490 48 48 VAL C C 172.221 0.300 1 491 48 48 VAL CA C 56.255 0.300 1 492 48 48 VAL CB C 33.193 0.300 1 493 48 48 VAL CG1 C 19.863 0.300 2 494 48 48 VAL CG2 C 16.579 0.300 2 495 48 48 VAL N N 108.838 0.300 1 496 49 49 ASN H H 8.761 0.030 1 497 49 49 ASN HA H 4.936 0.030 1 498 49 49 ASN HB2 H 2.512 0.030 1 499 49 49 ASN HB3 H 2.512 0.030 1 500 49 49 ASN HD21 H 7.380 0.030 2 501 49 49 ASN HD22 H 6.809 0.030 2 502 49 49 ASN C C 171.986 0.300 1 503 49 49 ASN CA C 50.041 0.300 1 504 49 49 ASN CB C 39.031 0.300 1 505 49 49 ASN N N 118.132 0.300 1 506 49 49 ASN ND2 N 111.794 0.300 1 507 50 50 ILE H H 7.841 0.030 1 508 50 50 ILE HA H 4.570 0.030 1 509 50 50 ILE HB H 1.401 0.030 1 510 50 50 ILE HD1 H 0.650 0.030 1 511 50 50 ILE HG12 H 0.749 0.030 2 512 50 50 ILE HG13 H 1.372 0.030 2 513 50 50 ILE HG2 H 0.570 0.030 1 514 50 50 ILE C C 171.019 0.300 1 515 50 50 ILE CA C 58.036 0.300 1 516 50 50 ILE CB C 38.094 0.300 1 517 50 50 ILE CD1 C 11.397 0.300 1 518 50 50 ILE CG1 C 26.246 0.300 1 519 50 50 ILE CG2 C 15.001 0.300 1 520 50 50 ILE N N 122.139 0.300 1 521 51 51 HIS H H 9.153 0.030 1 522 51 51 HIS HA H 4.721 0.030 1 523 51 51 HIS HB2 H 2.832 0.030 2 524 51 51 HIS HB3 H 2.932 0.030 2 525 51 51 HIS HD2 H 6.680 0.030 1 526 51 51 HIS HE1 H 7.665 0.030 1 527 51 51 HIS C C 171.153 0.300 1 528 51 51 HIS CA C 52.570 0.300 1 529 51 51 HIS CB C 29.313 0.300 1 530 51 51 HIS CD2 C 118.332 0.300 1 531 51 51 HIS CE1 C 135.826 0.300 1 532 51 51 HIS N N 127.304 0.300 1 533 52 52 VAL H H 8.388 0.030 1 534 52 52 VAL HA H 4.231 0.030 1 535 52 52 VAL HB H 1.836 0.030 1 536 52 52 VAL HG1 H 0.836 0.030 1 537 52 52 VAL HG2 H 0.608 0.030 1 538 52 52 VAL C C 171.379 0.300 1 539 52 52 VAL CA C 56.550 0.300 1 540 52 52 VAL CB C 29.886 0.300 1 541 52 52 VAL CG1 C 19.022 0.300 2 542 52 52 VAL CG2 C 19.097 0.300 2 543 52 52 VAL N N 128.381 0.300 1 544 53 53 PRO HA H 4.271 0.030 1 545 53 53 PRO HB2 H 2.335 0.030 2 546 53 53 PRO HB3 H 2.138 0.030 2 547 53 53 PRO HD2 H 3.666 0.030 2 548 53 53 PRO HD3 H 3.891 0.030 2 549 53 53 PRO HG2 H 2.192 0.030 2 550 53 53 PRO HG3 H 2.330 0.030 2 551 53 53 PRO C C 173.699 0.300 1 552 53 53 PRO CA C 60.147 0.300 1 553 53 53 PRO CB C 29.906 0.300 1 554 53 53 PRO CD C 49.760 0.300 1 555 53 53 PRO CG C 25.264 0.300 1 556 54 54 ALA H H 8.535 0.030 1 557 54 54 ALA HA H 4.405 0.030 1 558 54 54 ALA HB H 1.414 0.030 1 559 54 54 ALA C C 175.532 0.300 1 560 54 54 ALA CA C 48.580 0.300 1 561 54 54 ALA CB C 14.966 0.300 1 562 54 54 ALA N N 124.988 0.300 1 563 55 55 PRO HA H 4.443 0.030 1 564 55 55 PRO HB2 H 2.494 0.030 2 565 55 55 PRO HB3 H 1.973 0.030 2 566 55 55 PRO HD2 H 3.795 0.030 2 567 55 55 PRO HD3 H 3.863 0.030 2 568 55 55 PRO HG2 H 2.091 0.030 1 569 55 55 PRO HG3 H 2.091 0.030 1 570 55 55 PRO C C 176.698 0.300 1 571 55 55 PRO CA C 62.826 0.300 1 572 55 55 PRO CB C 29.386 0.300 1 573 55 55 PRO CD C 48.433 0.300 1 574 55 55 PRO CG C 25.224 0.300 1 575 56 56 GLU H H 9.380 0.030 1 576 56 56 GLU HA H 3.954 0.030 1 577 56 56 GLU HB2 H 1.914 0.030 1 578 56 56 GLU HB3 H 1.914 0.030 1 579 56 56 GLU HG2 H 2.171 0.030 1 580 56 56 GLU HG3 H 2.171 0.030 1 581 56 56 GLU C C 175.253 0.300 1 582 56 56 GLU CA C 56.744 0.300 1 583 56 56 GLU CB C 25.764 0.300 1 584 56 56 GLU CG C 33.842 0.300 1 585 56 56 GLU N N 117.126 0.300 1 586 57 57 LEU H H 7.507 0.030 1 587 57 57 LEU HA H 3.938 0.030 1 588 57 57 LEU HB2 H 1.664 0.030 2 589 57 57 LEU HB3 H 1.385 0.030 2 590 57 57 LEU HD1 H 0.958 0.030 1 591 57 57 LEU HD2 H 0.769 0.030 1 592 57 57 LEU HG H 1.557 0.030 1 593 57 57 LEU C C 174.124 0.300 1 594 57 57 LEU CA C 53.349 0.300 1 595 57 57 LEU CB C 39.035 0.300 1 596 57 57 LEU CD1 C 23.209 0.300 2 597 57 57 LEU CD2 C 20.076 0.300 2 598 57 57 LEU CG C 25.108 0.300 1 599 57 57 LEU N N 117.629 0.300 1 600 58 58 GLN H H 7.348 0.030 1 601 58 58 GLN HA H 2.173 0.030 1 602 58 58 GLN HB2 H 1.584 0.030 2 603 58 58 GLN HB3 H 1.252 0.030 2 604 58 58 GLN HE21 H 6.536 0.030 2 605 58 58 GLN HE22 H 7.138 0.030 2 606 58 58 GLN HG2 H 1.488 0.030 2 607 58 58 GLN HG3 H 1.682 0.030 2 608 58 58 GLN C C 172.161 0.300 1 609 58 58 GLN CA C 53.613 0.300 1 610 58 58 GLN CB C 24.104 0.300 1 611 58 58 GLN CG C 31.782 0.300 1 612 58 58 GLN N N 116.543 0.300 1 613 58 58 GLN NE2 N 111.084 0.300 1 614 59 59 SER H H 8.930 0.030 1 615 59 59 SER HA H 4.308 0.030 1 616 59 59 SER HB2 H 3.633 0.030 2 617 59 59 SER HB3 H 3.566 0.030 2 618 59 59 SER C C 171.221 0.300 1 619 59 59 SER CA C 54.180 0.300 1 620 59 59 SER CB C 62.260 0.300 1 621 59 59 SER N N 114.765 0.300 1 622 60 60 ASP H H 8.087 0.030 1 623 60 60 ASP HA H 5.163 0.030 1 624 60 60 ASP HB2 H 2.457 0.030 2 625 60 60 ASP HB3 H 2.868 0.030 2 626 60 60 ASP C C 173.505 0.300 1 627 60 60 ASP CA C 51.301 0.300 1 628 60 60 ASP CB C 39.484 0.300 1 629 60 60 ASP N N 122.041 0.300 1 630 61 61 ILE H H 7.795 0.030 1 631 61 61 ILE HA H 4.462 0.030 1 632 61 61 ILE HB H 1.659 0.030 1 633 61 61 ILE HD1 H 0.615 0.030 1 634 61 61 ILE HG12 H 1.083 0.030 2 635 61 61 ILE HG13 H 1.331 0.030 2 636 61 61 ILE HG2 H 0.609 0.030 1 637 61 61 ILE C C 173.050 0.300 1 638 61 61 ILE CA C 57.770 0.300 1 639 61 61 ILE CB C 37.051 0.300 1 640 61 61 ILE CD1 C 9.305 0.300 1 641 61 61 ILE CG1 C 24.435 0.300 1 642 61 61 ILE CG2 C 15.776 0.300 1 643 61 61 ILE N N 118.116 0.300 1 644 62 62 ILE H H 8.665 0.030 1 645 62 62 ILE HA H 4.155 0.030 1 646 62 62 ILE HB H 1.445 0.030 1 647 62 62 ILE HD1 H 0.201 0.030 1 648 62 62 ILE HG12 H 1.233 0.030 2 649 62 62 ILE HG13 H 0.620 0.030 2 650 62 62 ILE HG2 H 0.464 0.030 1 651 62 62 ILE C C 171.650 0.300 1 652 62 62 ILE CA C 58.106 0.300 1 653 62 62 ILE CB C 37.868 0.300 1 654 62 62 ILE CD1 C 10.298 0.300 1 655 62 62 ILE CG1 C 26.321 0.300 1 656 62 62 ILE CG2 C 14.941 0.300 1 657 62 62 ILE N N 125.362 0.300 1 658 63 63 ALA H H 7.960 0.030 1 659 63 63 ALA HA H 5.387 0.030 1 660 63 63 ALA HB H 1.241 0.030 1 661 63 63 ALA C C 174.329 0.300 1 662 63 63 ALA CA C 47.742 0.300 1 663 63 63 ALA CB C 18.922 0.300 1 664 63 63 ALA N N 128.160 0.300 1 665 64 64 ILE H H 8.997 0.030 1 666 64 64 ILE HA H 4.859 0.030 1 667 64 64 ILE HB H 1.472 0.030 1 668 64 64 ILE HD1 H 0.499 0.030 1 669 64 64 ILE HG12 H 1.462 0.030 2 670 64 64 ILE HG13 H 0.662 0.030 2 671 64 64 ILE HG2 H 0.602 0.030 1 672 64 64 ILE C C 171.980 0.300 1 673 64 64 ILE CA C 57.894 0.300 1 674 64 64 ILE CB C 37.838 0.300 1 675 64 64 ILE CD1 C 11.360 0.300 1 676 64 64 ILE CG1 C 24.182 0.300 1 677 64 64 ILE CG2 C 16.201 0.300 1 678 64 64 ILE N N 121.143 0.300 1 679 65 65 THR H H 8.871 0.030 1 680 65 65 THR HA H 5.686 0.030 1 681 65 65 THR HB H 3.682 0.030 1 682 65 65 THR HG2 H 1.024 0.030 1 683 65 65 THR C C 172.284 0.300 1 684 65 65 THR CA C 58.513 0.300 1 685 65 65 THR CB C 69.391 0.300 1 686 65 65 THR CG2 C 19.187 0.300 1 687 65 65 THR N N 121.408 0.300 1 688 66 66 GLY H H 9.104 0.030 1 689 66 66 GLY HA2 H 4.228 0.030 2 690 66 66 GLY HA3 H 4.037 0.030 2 691 66 66 GLY C C 168.891 0.300 1 692 66 66 GLY CA C 42.825 0.300 1 693 66 66 GLY N N 113.533 0.300 1 694 67 67 LEU H H 8.693 0.030 1 695 67 67 LEU HA H 4.328 0.030 1 696 67 67 LEU HB2 H 1.559 0.030 2 697 67 67 LEU HB3 H 1.667 0.030 2 698 67 67 LEU HD1 H 0.878 0.030 1 699 67 67 LEU HD2 H 0.677 0.030 1 700 67 67 LEU HG H 1.665 0.030 1 701 67 67 LEU C C 176.771 0.300 1 702 67 67 LEU CA C 52.853 0.300 1 703 67 67 LEU CB C 38.953 0.300 1 704 67 67 LEU CD1 C 23.083 0.300 2 705 67 67 LEU CD2 C 20.241 0.300 2 706 67 67 LEU CG C 24.693 0.300 1 707 67 67 LEU N N 120.068 0.300 1 708 68 68 ALA H H 9.009 0.030 1 709 68 68 ALA HA H 3.773 0.030 1 710 68 68 ALA HB H 1.391 0.030 1 711 68 68 ALA C C 177.435 0.300 1 712 68 68 ALA CA C 53.808 0.300 1 713 68 68 ALA CB C 16.037 0.300 1 714 68 68 ALA N N 124.989 0.300 1 715 69 69 ALA H H 8.488 0.030 1 716 69 69 ALA HA H 4.080 0.030 1 717 69 69 ALA HB H 1.301 0.030 1 718 69 69 ALA C C 176.690 0.300 1 719 69 69 ALA CA C 52.265 0.300 1 720 69 69 ALA CB C 16.161 0.300 1 721 69 69 ALA N N 117.128 0.300 1 722 70 70 ASN H H 7.690 0.030 1 723 70 70 ASN HA H 4.635 0.030 1 724 70 70 ASN HB2 H 3.066 0.030 2 725 70 70 ASN HB3 H 2.631 0.030 2 726 70 70 ASN HD21 H 7.200 0.030 2 727 70 70 ASN HD22 H 7.711 0.030 2 728 70 70 ASN C C 174.897 0.300 1 729 70 70 ASN CA C 52.040 0.300 1 730 70 70 ASN CB C 36.378 0.300 1 731 70 70 ASN N N 115.092 0.300 1 732 70 70 ASN ND2 N 112.908 0.300 1 733 71 71 LEU H H 7.705 0.030 1 734 71 71 LEU HA H 3.661 0.030 1 735 71 71 LEU HB2 H 1.794 0.030 2 736 71 71 LEU HB3 H 1.177 0.030 2 737 71 71 LEU HD1 H 0.722 0.030 1 738 71 71 LEU HD2 H 0.495 0.030 1 739 71 71 LEU HG H 1.519 0.030 1 740 71 71 LEU C C 176.036 0.300 1 741 71 71 LEU CA C 56.019 0.300 1 742 71 71 LEU CB C 39.562 0.300 1 743 71 71 LEU CD1 C 23.624 0.300 2 744 71 71 LEU CD2 C 20.387 0.300 2 745 71 71 LEU CG C 23.603 0.300 1 746 71 71 LEU N N 119.807 0.300 1 747 72 72 ASP H H 8.062 0.030 1 748 72 72 ASP HA H 4.202 0.030 1 749 72 72 ASP HB2 H 2.479 0.030 2 750 72 72 ASP HB3 H 2.545 0.030 2 751 72 72 ASP C C 177.257 0.300 1 752 72 72 ASP CA C 55.701 0.300 1 753 72 72 ASP CB C 37.707 0.300 1 754 72 72 ASP N N 118.516 0.300 1 755 73 73 ARG H H 7.718 0.030 1 756 73 73 ARG HA H 3.860 0.030 1 757 73 73 ARG HB2 H 1.595 0.030 1 758 73 73 ARG HB3 H 1.595 0.030 1 759 73 73 ARG HD2 H 3.175 0.030 1 760 73 73 ARG HD3 H 3.175 0.030 1 761 73 73 ARG HG2 H 1.486 0.030 2 762 73 73 ARG HG3 H 1.607 0.030 2 763 73 73 ARG C C 176.140 0.300 1 764 73 73 ARG CA C 56.479 0.300 1 765 73 73 ARG CB C 27.701 0.300 1 766 73 73 ARG CD C 41.344 0.300 1 767 73 73 ARG CG C 25.348 0.300 1 768 73 73 ARG N N 119.142 0.300 1 769 74 74 ALA H H 7.692 0.030 1 770 74 74 ALA HA H 3.079 0.030 1 771 74 74 ALA HB H 1.170 0.030 1 772 74 74 ALA C C 175.974 0.300 1 773 74 74 ALA CA C 52.005 0.300 1 774 74 74 ALA CB C 17.768 0.300 1 775 74 74 ALA N N 122.124 0.300 1 776 75 75 LYS H H 8.534 0.030 1 777 75 75 LYS HA H 3.460 0.030 1 778 75 75 LYS HB2 H 1.782 0.030 2 779 75 75 LYS HB3 H 1.543 0.030 2 780 75 75 LYS HD2 H 1.542 0.030 1 781 75 75 LYS HD3 H 1.542 0.030 1 782 75 75 LYS HE2 H 2.837 0.030 1 783 75 75 LYS HE3 H 2.837 0.030 1 784 75 75 LYS HG2 H 1.129 0.030 2 785 75 75 LYS HG3 H 1.243 0.030 2 786 75 75 LYS C C 174.885 0.300 1 787 75 75 LYS CA C 57.894 0.300 1 788 75 75 LYS CB C 29.879 0.300 1 789 75 75 LYS CD C 27.494 0.300 1 790 75 75 LYS CE C 39.637 0.300 1 791 75 75 LYS CG C 22.714 0.300 1 792 75 75 LYS N N 118.227 0.300 1 793 76 76 ALA H H 7.354 0.030 1 794 76 76 ALA HA H 3.951 0.030 1 795 76 76 ALA HB H 1.318 0.030 1 796 76 76 ALA C C 178.516 0.300 1 797 76 76 ALA CA C 52.623 0.300 1 798 76 76 ALA CB C 15.502 0.300 1 799 76 76 ALA N N 118.446 0.300 1 800 77 77 GLY H H 7.910 0.030 1 801 77 77 GLY HA2 H 3.816 0.030 2 802 77 77 GLY HA3 H 3.546 0.030 2 803 77 77 GLY C C 174.075 0.300 1 804 77 77 GLY CA C 44.629 0.300 1 805 77 77 GLY N N 105.694 0.300 1 806 78 78 LEU H H 8.428 0.030 1 807 78 78 LEU HA H 3.958 0.030 1 808 78 78 LEU HB2 H 1.753 0.030 2 809 78 78 LEU HB3 H 1.407 0.030 2 810 78 78 LEU HD1 H 0.679 0.030 1 811 78 78 LEU HD2 H 0.606 0.030 1 812 78 78 LEU HG H 1.334 0.030 1 813 78 78 LEU C C 175.702 0.300 1 814 78 78 LEU CA C 56.073 0.300 1 815 78 78 LEU CB C 39.365 0.300 1 816 78 78 LEU CD1 C 21.620 0.300 2 817 78 78 LEU CD2 C 23.951 0.300 2 818 78 78 LEU CG C 24.943 0.300 1 819 78 78 LEU N N 124.300 0.300 1 820 79 79 LEU H H 8.252 0.030 1 821 79 79 LEU HA H 3.891 0.030 1 822 79 79 LEU HB2 H 1.802 0.030 2 823 79 79 LEU HB3 H 1.353 0.030 2 824 79 79 LEU HD1 H 0.781 0.030 1 825 79 79 LEU HD2 H 0.730 0.030 1 826 79 79 LEU HG H 1.698 0.030 1 827 79 79 LEU C C 177.911 0.300 1 828 79 79 LEU CA C 55.669 0.300 1 829 79 79 LEU CB C 38.318 0.300 1 830 79 79 LEU CD1 C 23.044 0.300 2 831 79 79 LEU CD2 C 19.664 0.300 2 832 79 79 LEU CG C 24.732 0.300 1 833 79 79 LEU N N 117.518 0.300 1 834 80 80 GLU H H 8.100 0.030 1 835 80 80 GLU HA H 3.978 0.030 1 836 80 80 GLU HB2 H 2.085 0.030 2 837 80 80 GLU HB3 H 2.027 0.030 2 838 80 80 GLU HG2 H 2.277 0.030 2 839 80 80 GLU HG3 H 2.227 0.030 2 840 80 80 GLU C C 176.496 0.300 1 841 80 80 GLU CA C 57.080 0.300 1 842 80 80 GLU CB C 27.083 0.300 1 843 80 80 GLU CG C 33.842 0.300 1 844 80 80 GLU N N 120.277 0.300 1 845 81 81 ARG H H 7.635 0.030 1 846 81 81 ARG HA H 4.150 0.030 1 847 81 81 ARG HB2 H 1.922 0.030 2 848 81 81 ARG HB3 H 2.076 0.030 2 849 81 81 ARG HD2 H 3.053 0.030 2 850 81 81 ARG HD3 H 3.439 0.030 2 851 81 81 ARG HG2 H 1.757 0.030 2 852 81 81 ARG HG3 H 1.479 0.030 2 853 81 81 ARG C C 176.261 0.300 1 854 81 81 ARG CA C 55.443 0.300 1 855 81 81 ARG CB C 26.959 0.300 1 856 81 81 ARG CD C 40.385 0.300 1 857 81 81 ARG CG C 24.442 0.300 1 858 81 81 ARG N N 120.137 0.300 1 859 82 82 VAL H H 8.277 0.030 1 860 82 82 VAL HA H 3.344 0.030 1 861 82 82 VAL HB H 2.162 0.030 1 862 82 82 VAL HG1 H 0.841 0.030 1 863 82 82 VAL HG2 H 0.941 0.030 1 864 82 82 VAL C C 174.732 0.300 1 865 82 82 VAL CA C 65.040 0.300 1 866 82 82 VAL CB C 29.265 0.300 1 867 82 82 VAL CG1 C 18.840 0.300 2 868 82 82 VAL CG2 C 22.110 0.300 2 869 82 82 VAL N N 118.924 0.300 1 870 83 83 LYS H H 7.760 0.030 1 871 83 83 LYS HA H 4.021 0.030 1 872 83 83 LYS HB2 H 1.868 0.030 1 873 83 83 LYS HB3 H 1.868 0.030 1 874 83 83 LYS HD2 H 1.607 0.030 1 875 83 83 LYS HD3 H 1.607 0.030 1 876 83 83 LYS HE2 H 2.861 0.030 1 877 83 83 LYS HE3 H 2.861 0.030 1 878 83 83 LYS HG2 H 1.348 0.030 2 879 83 83 LYS HG3 H 1.523 0.030 2 880 83 83 LYS C C 177.558 0.300 1 881 83 83 LYS CA C 57.381 0.300 1 882 83 83 LYS CB C 29.773 0.300 1 883 83 83 LYS CD C 27.001 0.300 1 884 83 83 LYS CE C 39.613 0.300 1 885 83 83 LYS CG C 22.672 0.300 1 886 83 83 LYS N N 119.184 0.300 1 887 84 84 GLU H H 7.788 0.030 1 888 84 84 GLU HA H 3.979 0.030 1 889 84 84 GLU HB2 H 2.202 0.030 2 890 84 84 GLU HB3 H 2.060 0.030 2 891 84 84 GLU HG2 H 2.392 0.030 1 892 84 84 GLU HG3 H 2.392 0.030 1 893 84 84 GLU C C 177.181 0.300 1 894 84 84 GLU CA C 56.922 0.300 1 895 84 84 GLU CB C 27.495 0.300 1 896 84 84 GLU CG C 33.760 0.300 1 897 84 84 GLU N N 119.794 0.300 1 898 85 85 LEU H H 8.155 0.030 1 899 85 85 LEU HA H 3.933 0.030 1 900 85 85 LEU HB2 H 1.894 0.030 2 901 85 85 LEU HB3 H 1.179 0.030 2 902 85 85 LEU HD1 H 0.700 0.030 1 903 85 85 LEU HD2 H 0.690 0.030 1 904 85 85 LEU HG H 1.710 0.030 1 905 85 85 LEU C C 177.520 0.300 1 906 85 85 LEU CA C 55.099 0.300 1 907 85 85 LEU CB C 40.231 0.300 1 908 85 85 LEU CD1 C 24.578 0.300 2 909 85 85 LEU CD2 C 20.653 0.300 2 910 85 85 LEU CG C 24.678 0.300 1 911 85 85 LEU N N 120.218 0.300 1 912 86 86 GLN H H 8.504 0.030 1 913 86 86 GLN HA H 3.859 0.030 1 914 86 86 GLN HB2 H 2.068 0.030 2 915 86 86 GLN HB3 H 1.934 0.030 2 916 86 86 GLN HE21 H 6.686 0.030 2 917 86 86 GLN HE22 H 7.324 0.030 2 918 86 86 GLN HG2 H 2.174 0.030 2 919 86 86 GLN HG3 H 2.408 0.030 2 920 86 86 GLN C C 175.896 0.300 1 921 86 86 GLN CA C 56.532 0.300 1 922 86 86 GLN CB C 26.137 0.300 1 923 86 86 GLN CG C 32.359 0.300 1 924 86 86 GLN N N 119.172 0.300 1 925 86 86 GLN NE2 N 110.596 0.300 1 926 87 87 ALA H H 7.754 0.030 1 927 87 87 ALA HA H 4.095 0.030 1 928 87 87 ALA HB H 1.406 0.030 1 929 87 87 ALA C C 177.512 0.300 1 930 87 87 ALA CA C 52.252 0.300 1 931 87 87 ALA CB C 15.666 0.300 1 932 87 87 ALA N N 121.765 0.300 1 933 88 88 GLU H H 7.760 0.030 1 934 88 88 GLU HA H 4.031 0.030 1 935 88 88 GLU HB2 H 1.972 0.030 1 936 88 88 GLU HB3 H 1.972 0.030 1 937 88 88 GLU HG2 H 2.324 0.030 2 938 88 88 GLU HG3 H 2.116 0.030 2 939 88 88 GLU C C 175.995 0.300 1 940 88 88 GLU CA C 56.014 0.300 1 941 88 88 GLU CB C 27.335 0.300 1 942 88 88 GLU CG C 33.976 0.300 1 943 88 88 GLU N N 118.092 0.300 1 944 89 89 GLN H H 7.795 0.030 1 945 89 89 GLN HA H 3.945 0.030 1 946 89 89 GLN HB2 H 2.049 0.030 2 947 89 89 GLN HB3 H 1.969 0.030 2 948 89 89 GLN HE21 H 6.472 0.030 2 949 89 89 GLN HE22 H 7.323 0.030 2 950 89 89 GLN HG2 H 2.263 0.030 1 951 89 89 GLN HG3 H 2.263 0.030 1 952 89 89 GLN C C 175.495 0.300 1 953 89 89 GLN CA C 55.313 0.300 1 954 89 89 GLN CB C 26.211 0.300 1 955 89 89 GLN CG C 31.287 0.300 1 956 89 89 GLN N N 118.141 0.300 1 957 89 89 GLN NE2 N 111.158 0.300 1 958 90 90 GLU H H 7.997 0.030 1 959 90 90 GLU HA H 4.031 0.030 1 960 90 90 GLU HB2 H 1.967 0.030 1 961 90 90 GLU HB3 H 1.967 0.030 1 962 90 90 GLU HG2 H 2.273 0.030 1 963 90 90 GLU HG3 H 2.273 0.030 1 964 90 90 GLU C C 175.347 0.300 1 965 90 90 GLU CA C 55.949 0.300 1 966 90 90 GLU CB C 27.427 0.300 1 967 90 90 GLU CG C 34.009 0.300 1 968 90 90 GLU N N 120.423 0.300 1 969 91 91 ASP H H 8.046 0.030 1 970 91 91 ASP HA H 4.391 0.030 1 971 91 91 ASP HB2 H 2.619 0.030 1 972 91 91 ASP HB3 H 2.619 0.030 1 973 91 91 ASP C C 175.320 0.300 1 974 91 91 ASP CA C 53.715 0.300 1 975 91 91 ASP CB C 38.870 0.300 1 976 91 91 ASP N N 119.844 0.300 1 977 92 92 ARG H H 8.000 0.030 1 978 92 92 ARG HA H 3.956 0.030 1 979 92 92 ARG HB2 H 1.755 0.030 1 980 92 92 ARG HB3 H 1.755 0.030 1 981 92 92 ARG HD2 H 3.083 0.030 2 982 92 92 ARG HD3 H 3.053 0.030 2 983 92 92 ARG HG2 H 1.503 0.030 2 984 92 92 ARG HG3 H 1.625 0.030 2 985 92 92 ARG C C 175.458 0.300 1 986 92 92 ARG CA C 55.584 0.300 1 987 92 92 ARG CB C 28.044 0.300 1 988 92 92 ARG CD C 41.052 0.300 1 989 92 92 ARG CG C 25.219 0.300 1 990 92 92 ARG N N 119.512 0.300 1 991 93 93 ALA H H 7.947 0.030 1 992 93 93 ALA HA H 4.092 0.030 1 993 93 93 ALA HB H 1.355 0.030 1 994 93 93 ALA C C 176.697 0.300 1 995 93 93 ALA CA C 51.517 0.300 1 996 93 93 ALA CB C 16.192 0.300 1 997 93 93 ALA N N 121.982 0.300 1 998 94 94 LEU H H 7.832 0.030 1 999 94 94 LEU HA H 4.157 0.030 1 1000 94 94 LEU HB2 H 1.670 0.030 2 1001 94 94 LEU HB3 H 1.539 0.030 2 1002 94 94 LEU HD1 H 0.835 0.030 1 1003 94 94 LEU HD2 H 0.773 0.030 1 1004 94 94 LEU HG H 1.592 0.030 1 1005 94 94 LEU C C 176.014 0.300 1 1006 94 94 LEU CA C 53.861 0.300 1 1007 94 94 LEU CB C 39.754 0.300 1 1008 94 94 LEU CD1 C 22.549 0.300 2 1009 94 94 LEU CD2 C 21.066 0.300 2 1010 94 94 LEU CG C 24.610 0.300 1 1011 94 94 LEU N N 118.951 0.300 1 1012 95 95 ARG H H 7.883 0.030 1 1013 95 95 ARG HA H 4.158 0.030 1 1014 95 95 ARG HB2 H 1.744 0.030 2 1015 95 95 ARG HB3 H 1.684 0.030 2 1016 95 95 ARG HD2 H 3.061 0.030 1 1017 95 95 ARG HD3 H 3.061 0.030 1 1018 95 95 ARG HG2 H 1.552 0.030 1 1019 95 95 ARG HG3 H 1.552 0.030 1 1020 95 95 ARG C C 174.418 0.300 1 1021 95 95 ARG CA C 54.260 0.300 1 1022 95 95 ARG CB C 28.154 0.300 1 1023 95 95 ARG CD C 41.014 0.300 1 1024 95 95 ARG CG C 25.105 0.300 1 1025 95 95 ARG N N 118.924 0.300 1 1026 96 96 SER H H 7.903 0.030 1 1027 96 96 SER HA H 4.279 0.030 1 1028 96 96 SER HB2 H 3.726 0.030 1 1029 96 96 SER HB3 H 3.726 0.030 1 1030 96 96 SER C C 172.036 0.300 1 1031 96 96 SER CA C 56.373 0.300 1 1032 96 96 SER CB C 61.293 0.300 1 1033 96 96 SER N N 114.972 0.300 1 1034 97 97 PHE H H 7.989 0.030 1 1035 97 97 PHE HA H 4.493 0.030 1 1036 97 97 PHE HB2 H 3.056 0.030 2 1037 97 97 PHE HB3 H 2.981 0.030 2 1038 97 97 PHE HD1 H 7.149 0.030 1 1039 97 97 PHE HD2 H 7.149 0.030 1 1040 97 97 PHE HE1 H 7.234 0.030 1 1041 97 97 PHE HE2 H 7.234 0.030 1 1042 97 97 PHE HZ H 7.189 0.030 1 1043 97 97 PHE C C 173.415 0.300 1 1044 97 97 PHE CA C 55.741 0.300 1 1045 97 97 PHE CB C 37.099 0.300 1 1046 97 97 PHE CD1 C 129.429 0.300 1 1047 97 97 PHE CD2 C 129.429 0.300 1 1048 97 97 PHE CE1 C 129.059 0.300 1 1049 97 97 PHE CE2 C 129.059 0.300 1 1050 97 97 PHE CZ C 127.483 0.300 1 1051 97 97 PHE N N 121.654 0.300 1 1052 98 98 LYS H H 8.058 0.030 1 1053 98 98 LYS HA H 4.201 0.030 1 1054 98 98 LYS HB2 H 1.610 0.030 2 1055 98 98 LYS HB3 H 1.723 0.030 2 1056 98 98 LYS HD2 H 1.563 0.030 1 1057 98 98 LYS HD3 H 1.563 0.030 1 1058 98 98 LYS HE2 H 2.878 0.030 1 1059 98 98 LYS HE3 H 2.878 0.030 1 1060 98 98 LYS HG2 H 1.283 0.030 1 1061 98 98 LYS HG3 H 1.283 0.030 1 1062 98 98 LYS C C 173.816 0.300 1 1063 98 98 LYS CA C 53.989 0.300 1 1064 98 98 LYS CB C 30.751 0.300 1 1065 98 98 LYS CD C 26.753 0.300 1 1066 98 98 LYS CE C 39.860 0.300 1 1067 98 98 LYS CG C 22.302 0.300 1 1068 98 98 LYS N N 122.454 0.300 1 1069 99 99 SER H H 8.124 0.030 1 1070 99 99 SER HA H 4.344 0.030 1 1071 99 99 SER HB2 H 3.773 0.030 1 1072 99 99 SER HB3 H 3.773 0.030 1 1073 99 99 SER C C 172.153 0.300 1 1074 99 99 SER CA C 55.949 0.300 1 1075 99 99 SER CB C 61.581 0.300 1 1076 99 99 SER N N 116.584 0.300 1 1077 100 100 GLY H H 8.123 0.030 1 1078 100 100 GLY HA2 H 4.018 0.030 1 1079 100 100 GLY HA3 H 4.018 0.030 1 1080 100 100 GLY C C 169.460 0.300 1 1081 100 100 GLY CA C 42.259 0.300 1 1082 100 100 GLY N N 110.244 0.300 1 1083 101 101 PRO HA H 4.364 0.030 1 1084 101 101 PRO HB2 H 2.192 0.030 2 1085 101 101 PRO HB3 H 1.898 0.030 2 1086 101 101 PRO HD2 H 3.526 0.030 1 1087 101 101 PRO HD3 H 3.526 0.030 1 1088 101 101 PRO HG2 H 1.911 0.030 1 1089 101 101 PRO HG3 H 1.911 0.030 1 1090 101 101 PRO CA C 60.915 0.300 1 1091 101 101 PRO CB C 29.835 0.300 1 1092 101 101 PRO CD C 47.427 0.300 1 1093 101 101 PRO CG C 24.807 0.300 1 1094 103 103 SER HA H 4.376 0.030 1 1095 103 103 SER HB2 H 3.783 0.030 2 1096 103 103 SER C C 171.584 0.300 1 1097 103 103 SER CA C 55.984 0.300 1 1098 103 103 SER CB C 61.622 0.300 1 1099 104 104 GLY H H 7.952 0.030 1 1100 104 104 GLY HA2 H 3.697 0.030 2 1101 104 104 GLY HA3 H 3.651 0.030 2 1102 104 104 GLY C C 176.674 0.300 1 1103 104 104 GLY CA C 43.837 0.300 1 1104 104 104 GLY N N 116.464 0.300 1 stop_ save_