data_10159 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the 16th filamin domain from human Filamin-B ; _BMRB_accession_number 10159 _BMRB_flat_file_name bmr10159.str _Entry_type new _Submission_date 2007-12-28 _Accession_date 2008-01-06 _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 Koshiba S. . . 3 Watanabe S. . . 4 Harada T. . . 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" 521 "13C chemical shifts" 406 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-02-20 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the 16th filamin domain from human Filamin-B' _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 Koshiba S. . . 3 Watanabe S. . . 4 Harada T. . . 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 Filamin-B _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Filamin-B $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 'filamin domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; GSSGSSGVSDMNGLGFKPFD LVIPFAVRKGEITGEVHMPS GKTATPEIVDNKDGTVTVRY APTEVGLHEMHIKYMGSHIP ESPLQFYVNYPNSGS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 VAL 9 SER 10 ASP 11 MET 12 ASN 13 GLY 14 LEU 15 GLY 16 PHE 17 LYS 18 PRO 19 PHE 20 ASP 21 LEU 22 VAL 23 ILE 24 PRO 25 PHE 26 ALA 27 VAL 28 ARG 29 LYS 30 GLY 31 GLU 32 ILE 33 THR 34 GLY 35 GLU 36 VAL 37 HIS 38 MET 39 PRO 40 SER 41 GLY 42 LYS 43 THR 44 ALA 45 THR 46 PRO 47 GLU 48 ILE 49 VAL 50 ASP 51 ASN 52 LYS 53 ASP 54 GLY 55 THR 56 VAL 57 THR 58 VAL 59 ARG 60 TYR 61 ALA 62 PRO 63 THR 64 GLU 65 VAL 66 GLY 67 LEU 68 HIS 69 GLU 70 MET 71 HIS 72 ILE 73 LYS 74 TYR 75 MET 76 GLY 77 SER 78 HIS 79 ILE 80 PRO 81 GLU 82 SER 83 PRO 84 LEU 85 GLN 86 PHE 87 TYR 88 VAL 89 ASN 90 TYR 91 PRO 92 ASN 93 SER 94 GLY 95 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-23 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2EE9 "Solution Structure Of The 16th Filamin Domain From Human Filamin-B" 100.00 95 100.00 100.00 2.90e-61 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_type _Vector_name $entity_1 'cell free synthesis' . . . . plasmid P060619-09 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.21 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM . NaCl 100 mM . d-DTT 1 mM . NaN3 0.02 % . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name topspin _Version 1.3 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 20060524 loop_ _Vendor _Address _Electronic_address 'Delaglio, F' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _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_software_4 _Saveframe_category software _Name kujira _Version 0.9823 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guentert, P.' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE II' _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-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 H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_ _Experiment_label '3D 13C-separated NOESY' '3D 15N-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 Filamin-B _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 2 2 SER CA C 58.268 0.300 1 2 2 2 SER CB C 63.729 0.300 1 3 2 2 SER C C 174.818 0.300 1 4 3 3 SER CA C 58.693 0.300 1 5 3 3 SER CB C 63.906 0.300 1 6 3 3 SER C C 174.981 0.300 1 7 5 5 SER C C 178.688 0.300 1 8 6 6 SER CA C 58.453 0.300 1 9 6 6 SER HA H 4.502 0.030 1 10 6 6 SER CB C 63.956 0.300 1 11 6 6 SER HB3 H 3.884 0.030 1 12 6 6 SER HB2 H 3.884 0.030 1 13 7 7 GLY N N 110.931 0.300 1 14 7 7 GLY H H 8.436 0.030 1 15 7 7 GLY CA C 45.357 0.300 1 16 7 7 GLY HA3 H 3.979 0.030 1 17 7 7 GLY C C 174.128 0.300 1 18 7 7 GLY HA2 H 3.979 0.030 1 19 8 8 VAL N N 119.070 0.300 1 20 8 8 VAL H H 8.006 0.030 1 21 8 8 VAL CA C 62.332 0.300 1 22 8 8 VAL HA H 4.180 0.030 1 23 8 8 VAL CB C 32.819 0.300 1 24 8 8 VAL HB H 2.093 0.030 1 25 8 8 VAL CG1 C 20.349 0.300 2 26 8 8 VAL HG1 H 0.913 0.030 1 27 8 8 VAL CG2 C 21.159 0.300 2 28 8 8 VAL HG2 H 0.931 0.030 1 29 8 8 VAL C C 176.359 0.300 1 30 9 9 SER N N 119.223 0.300 1 31 9 9 SER H H 8.418 0.030 1 32 9 9 SER CA C 58.392 0.300 1 33 9 9 SER HA H 4.469 0.030 1 34 9 9 SER CB C 63.948 0.300 1 35 9 9 SER HB3 H 3.868 0.030 1 36 9 9 SER C C 174.256 0.300 1 37 9 9 SER HB2 H 3.868 0.030 1 38 10 10 ASP N N 122.453 0.300 1 39 10 10 ASP H H 8.311 0.030 1 40 10 10 ASP CA C 54.450 0.300 1 41 10 10 ASP HA H 4.592 0.030 1 42 10 10 ASP CB C 41.174 0.300 1 43 10 10 ASP HB3 H 2.699 0.030 2 44 10 10 ASP C C 176.480 0.300 1 45 10 10 ASP HB2 H 2.645 0.030 2 46 11 11 MET N N 120.428 0.300 1 47 11 11 MET H H 8.340 0.030 1 48 11 11 MET CA C 55.757 0.300 1 49 11 11 MET HA H 4.418 0.030 1 50 11 11 MET CB C 32.457 0.300 1 51 11 11 MET HB3 H 2.096 0.030 2 52 11 11 MET CG C 32.155 0.300 1 53 11 11 MET HG3 H 2.487 0.030 2 54 11 11 MET CE C 16.955 0.300 1 55 11 11 MET HE H 2.035 0.030 1 56 11 11 MET C C 176.391 0.300 1 57 11 11 MET HB2 H 1.976 0.030 2 58 11 11 MET HG2 H 2.578 0.030 2 59 12 12 ASN N N 118.914 0.300 1 60 12 12 ASN H H 8.416 0.030 1 61 12 12 ASN CA C 53.687 0.300 1 62 12 12 ASN HA H 4.660 0.030 1 63 12 12 ASN CB C 38.924 0.300 1 64 12 12 ASN HB3 H 2.842 0.030 2 65 12 12 ASN ND2 N 113.160 0.300 1 66 12 12 ASN HD21 H 6.917 0.030 2 67 12 12 ASN HD22 H 7.644 0.030 2 68 12 12 ASN C C 175.770 0.300 1 69 12 12 ASN HB2 H 2.786 0.030 2 70 13 13 GLY N N 108.888 0.300 1 71 13 13 GLY H H 8.317 0.030 1 72 13 13 GLY CA C 45.658 0.300 1 73 13 13 GLY HA3 H 3.920 0.030 1 74 13 13 GLY C C 174.275 0.300 1 75 13 13 GLY HA2 H 3.920 0.030 1 76 14 14 LEU N N 120.990 0.300 1 77 14 14 LEU H H 8.015 0.030 1 78 14 14 LEU CA C 55.074 0.300 1 79 14 14 LEU HA H 4.283 0.030 1 80 14 14 LEU CB C 42.572 0.300 1 81 14 14 LEU HB3 H 1.418 0.030 2 82 14 14 LEU CG C 26.998 0.300 1 83 14 14 LEU HG H 1.575 0.030 1 84 14 14 LEU CD1 C 25.362 0.300 2 85 14 14 LEU HD1 H 0.893 0.030 1 86 14 14 LEU CD2 C 23.147 0.300 2 87 14 14 LEU HD2 H 0.816 0.030 1 88 14 14 LEU C C 177.365 0.300 1 89 14 14 LEU HB2 H 1.618 0.030 2 90 15 15 GLY N N 107.853 0.300 1 91 15 15 GLY H H 8.198 0.030 1 92 15 15 GLY CA C 44.968 0.300 1 93 15 15 GLY HA3 H 3.823 0.030 2 94 15 15 GLY C C 173.829 0.300 1 95 15 15 GLY HA2 H 3.783 0.030 2 96 16 16 PHE N N 118.501 0.300 1 97 16 16 PHE H H 7.868 0.030 1 98 16 16 PHE CA C 57.837 0.300 1 99 16 16 PHE HA H 4.442 0.030 1 100 16 16 PHE CB C 40.278 0.300 1 101 16 16 PHE HB3 H 2.650 0.030 2 102 16 16 PHE CD1 C 131.807 0.300 1 103 16 16 PHE HD1 H 7.091 0.030 1 104 16 16 PHE CD2 C 131.807 0.300 1 105 16 16 PHE HD2 H 7.091 0.030 1 106 16 16 PHE CE1 C 130.704 0.300 1 107 16 16 PHE HE1 H 6.896 0.030 1 108 16 16 PHE CE2 C 130.704 0.300 1 109 16 16 PHE HE2 H 6.896 0.030 1 110 16 16 PHE CZ C 129.115 0.300 1 111 16 16 PHE HZ H 7.003 0.030 1 112 16 16 PHE C C 176.569 0.300 1 113 16 16 PHE HB2 H 2.823 0.030 2 114 17 17 LYS N N 126.087 0.300 1 115 17 17 LYS H H 8.611 0.030 1 116 17 17 LYS CA C 54.271 0.300 1 117 17 17 LYS HA H 4.573 0.030 1 118 17 17 LYS CB C 32.818 0.300 1 119 17 17 LYS HB3 H 1.936 0.030 2 120 17 17 LYS CG C 24.609 0.300 1 121 17 17 LYS HG3 H 1.622 0.030 1 122 17 17 LYS CD C 29.413 0.300 1 123 17 17 LYS HD3 H 1.790 0.030 1 124 17 17 LYS CE C 42.328 0.300 1 125 17 17 LYS HE3 H 3.092 0.030 1 126 17 17 LYS C C 174.147 0.300 1 127 17 17 LYS HB2 H 1.872 0.030 2 128 17 17 LYS HD2 H 1.790 0.030 1 129 17 17 LYS HE2 H 3.092 0.030 1 130 17 17 LYS HG2 H 1.622 0.030 1 131 18 18 PRO CA C 62.850 0.300 1 132 18 18 PRO HA H 4.647 0.030 1 133 18 18 PRO CB C 31.990 0.300 1 134 18 18 PRO HB3 H 1.773 0.030 2 135 18 18 PRO CG C 27.383 0.300 1 136 18 18 PRO HG3 H 1.967 0.030 2 137 18 18 PRO CD C 50.655 0.300 1 138 18 18 PRO HD3 H 3.908 0.030 2 139 18 18 PRO C C 176.220 0.300 1 140 18 18 PRO HB2 H 2.093 0.030 2 141 18 18 PRO HD2 H 3.674 0.030 2 142 18 18 PRO HG2 H 1.999 0.030 2 143 19 19 PHE N N 123.581 0.300 1 144 19 19 PHE H H 8.905 0.030 1 145 19 19 PHE CA C 57.402 0.300 1 146 19 19 PHE HA H 4.502 0.030 1 147 19 19 PHE CB C 41.432 0.300 1 148 19 19 PHE HB3 H 2.638 0.030 2 149 19 19 PHE CD1 C 131.221 0.300 1 150 19 19 PHE HD1 H 6.539 0.030 1 151 19 19 PHE CD2 C 131.221 0.300 1 152 19 19 PHE HD2 H 6.539 0.030 1 153 19 19 PHE CE1 C 130.477 0.300 1 154 19 19 PHE HE1 H 6.887 0.030 1 155 19 19 PHE CE2 C 130.477 0.300 1 156 19 19 PHE HE2 H 6.887 0.030 1 157 19 19 PHE CZ C 129.088 0.300 1 158 19 19 PHE HZ H 6.941 0.030 1 159 19 19 PHE C C 173.078 0.300 1 160 19 19 PHE HB2 H 2.571 0.030 2 161 20 20 ASP N N 126.229 0.300 1 162 20 20 ASP H H 7.412 0.030 1 163 20 20 ASP CA C 52.686 0.300 1 164 20 20 ASP HA H 5.248 0.030 1 165 20 20 ASP CB C 44.081 0.300 1 166 20 20 ASP HB3 H 2.232 0.030 1 167 20 20 ASP C C 174.098 0.300 1 168 20 20 ASP HB2 H 2.232 0.030 1 169 21 21 LEU N N 123.421 0.300 1 170 21 21 LEU H H 8.641 0.030 1 171 21 21 LEU CA C 54.201 0.300 1 172 21 21 LEU HA H 4.367 0.030 1 173 21 21 LEU CB C 46.118 0.300 1 174 21 21 LEU HB3 H 1.168 0.030 2 175 21 21 LEU CG C 27.072 0.300 1 176 21 21 LEU HG H 1.336 0.030 1 177 21 21 LEU CD1 C 26.294 0.300 2 178 21 21 LEU HD1 H 0.799 0.030 1 179 21 21 LEU CD2 C 23.947 0.300 2 180 21 21 LEU HD2 H 0.885 0.030 1 181 21 21 LEU C C 174.294 0.300 1 182 21 21 LEU HB2 H 1.550 0.030 2 183 22 22 VAL N N 127.339 0.300 1 184 22 22 VAL H H 8.451 0.030 1 185 22 22 VAL CA C 61.986 0.300 1 186 22 22 VAL HA H 4.572 0.030 1 187 22 22 VAL CB C 32.276 0.300 1 188 22 22 VAL HB H 1.851 0.030 1 189 22 22 VAL CG1 C 21.389 0.300 2 190 22 22 VAL HG1 H 0.890 0.030 1 191 22 22 VAL CG2 C 20.868 0.300 2 192 22 22 VAL HG2 H 0.716 0.030 1 193 22 22 VAL C C 176.066 0.300 1 194 23 23 ILE N N 128.645 0.300 1 195 23 23 ILE H H 8.998 0.030 1 196 23 23 ILE CA C 57.193 0.300 1 197 23 23 ILE HA H 4.489 0.030 1 198 23 23 ILE CB C 38.455 0.300 1 199 23 23 ILE HB H 1.912 0.030 1 200 23 23 ILE CG1 C 27.005 0.300 1 201 23 23 ILE HG13 H 1.113 0.030 2 202 23 23 ILE CG2 C 16.815 0.300 1 203 23 23 ILE HG2 H 0.440 0.030 1 204 23 23 ILE CD1 C 12.539 0.300 1 205 23 23 ILE HD1 H 0.644 0.030 1 206 23 23 ILE C C 175.434 0.300 1 207 23 23 ILE HG12 H 1.336 0.030 2 208 24 24 PRO CA C 63.319 0.300 1 209 24 24 PRO HA H 4.600 0.030 1 210 24 24 PRO CB C 30.324 0.300 1 211 24 24 PRO HB3 H 2.001 0.030 2 212 24 24 PRO CG C 27.283 0.300 1 213 24 24 PRO HG3 H 2.006 0.030 2 214 24 24 PRO CD C 50.986 0.300 1 215 24 24 PRO HD3 H 3.839 0.030 2 216 24 24 PRO C C 174.946 0.300 1 217 24 24 PRO HB2 H 2.216 0.030 2 218 24 24 PRO HD2 H 3.591 0.030 2 219 24 24 PRO HG2 H 2.079 0.030 2 220 25 25 PHE N N 121.530 0.300 1 221 25 25 PHE H H 7.582 0.030 1 222 25 25 PHE CA C 56.635 0.300 1 223 25 25 PHE HA H 4.552 0.030 1 224 25 25 PHE CB C 40.977 0.300 1 225 25 25 PHE HB3 H 2.905 0.030 2 226 25 25 PHE CD1 C 132.054 0.300 1 227 25 25 PHE HD1 H 6.895 0.030 1 228 25 25 PHE CD2 C 132.054 0.300 1 229 25 25 PHE HD2 H 6.895 0.030 1 230 25 25 PHE CE1 C 130.850 0.300 1 231 25 25 PHE HE1 H 6.787 0.030 1 232 25 25 PHE CE2 C 130.850 0.300 1 233 25 25 PHE HE2 H 6.787 0.030 1 234 25 25 PHE CZ C 129.085 0.300 1 235 25 25 PHE HZ H 6.737 0.030 1 236 25 25 PHE C C 172.831 0.300 1 237 25 25 PHE HB2 H 2.852 0.030 2 238 26 26 ALA N N 124.526 0.300 1 239 26 26 ALA H H 7.993 0.030 1 240 26 26 ALA CA C 52.074 0.300 1 241 26 26 ALA HA H 4.221 0.030 1 242 26 26 ALA CB C 18.862 0.300 1 243 26 26 ALA HB H 1.256 0.030 1 244 26 26 ALA C C 176.973 0.300 1 245 27 27 VAL N N 118.422 0.300 1 246 27 27 VAL H H 8.046 0.030 1 247 27 27 VAL CA C 61.375 0.300 1 248 27 27 VAL HA H 4.248 0.030 1 249 27 27 VAL CB C 34.179 0.300 1 250 27 27 VAL HB H 2.093 0.030 1 251 27 27 VAL CG1 C 20.536 0.300 2 252 27 27 VAL HG1 H 0.818 0.030 1 253 27 27 VAL CG2 C 22.079 0.300 2 254 27 27 VAL HG2 H 0.777 0.030 1 255 27 27 VAL C C 175.445 0.300 1 256 28 28 ARG N N 122.785 0.300 1 257 28 28 ARG H H 8.275 0.030 1 258 28 28 ARG CA C 55.407 0.300 1 259 28 28 ARG HA H 4.473 0.030 1 260 28 28 ARG CB C 31.087 0.300 1 261 28 28 ARG HB3 H 1.690 0.030 2 262 28 28 ARG CG C 27.339 0.300 1 263 28 28 ARG HG3 H 1.599 0.030 1 264 28 28 ARG CD C 43.285 0.300 1 265 28 28 ARG HD3 H 3.144 0.030 1 266 28 28 ARG C C 176.528 0.300 1 267 28 28 ARG HB2 H 1.926 0.030 2 268 28 28 ARG HD2 H 3.144 0.030 1 269 28 28 ARG HG2 H 1.599 0.030 1 270 29 29 LYS N N 121.704 0.300 1 271 29 29 LYS H H 8.484 0.030 1 272 29 29 LYS CA C 57.888 0.300 1 273 29 29 LYS HA H 4.170 0.030 1 274 29 29 LYS CB C 32.564 0.300 1 275 29 29 LYS HB3 H 1.820 0.030 1 276 29 29 LYS CG C 24.658 0.300 1 277 29 29 LYS HG3 H 1.430 0.030 1 278 29 29 LYS CD C 29.255 0.300 1 279 29 29 LYS HD3 H 1.690 0.030 1 280 29 29 LYS CE C 42.132 0.300 1 281 29 29 LYS HE3 H 3.005 0.030 1 282 29 29 LYS C C 177.124 0.300 1 283 29 29 LYS HB2 H 1.820 0.030 1 284 29 29 LYS HD2 H 1.690 0.030 1 285 29 29 LYS HE2 H 3.005 0.030 1 286 29 29 LYS HG2 H 1.430 0.030 1 287 30 30 GLY N N 109.946 0.300 1 288 30 30 GLY H H 8.546 0.030 1 289 30 30 GLY CA C 45.408 0.300 1 290 30 30 GLY HA3 H 4.060 0.030 2 291 30 30 GLY C C 173.961 0.300 1 292 30 30 GLY HA2 H 3.981 0.030 2 293 31 31 GLU N N 118.290 0.300 1 294 31 31 GLU H H 8.088 0.030 1 295 31 31 GLU CA C 56.979 0.300 1 296 31 31 GLU HA H 4.418 0.030 1 297 31 31 GLU CB C 31.108 0.300 1 298 31 31 GLU HB3 H 2.168 0.030 1 299 31 31 GLU CG C 36.958 0.300 1 300 31 31 GLU HG3 H 2.227 0.030 1 301 31 31 GLU C C 176.184 0.300 1 302 31 31 GLU HB2 H 2.168 0.030 1 303 31 31 GLU HG2 H 2.227 0.030 1 304 32 32 ILE N N 121.780 0.300 1 305 32 32 ILE H H 8.155 0.030 1 306 32 32 ILE CA C 58.252 0.300 1 307 32 32 ILE HA H 5.409 0.030 1 308 32 32 ILE CB C 39.008 0.300 1 309 32 32 ILE HB H 1.858 0.030 1 310 32 32 ILE CG1 C 27.630 0.300 1 311 32 32 ILE HG13 H 1.231 0.030 2 312 32 32 ILE CG2 C 17.256 0.300 1 313 32 32 ILE HG2 H 0.773 0.030 1 314 32 32 ILE CD1 C 12.297 0.300 1 315 32 32 ILE HD1 H 0.632 0.030 1 316 32 32 ILE C C 175.262 0.300 1 317 32 32 ILE HG12 H 1.425 0.030 2 318 33 33 THR N N 117.063 0.300 1 319 33 33 THR H H 8.906 0.030 1 320 33 33 THR CA C 59.591 0.300 1 321 33 33 THR HA H 4.707 0.030 1 322 33 33 THR CB C 72.003 0.300 1 323 33 33 THR HB H 4.202 0.030 1 324 33 33 THR CG2 C 21.629 0.300 1 325 33 33 THR HG2 H 1.107 0.030 1 326 33 33 THR C C 173.146 0.300 1 327 34 34 GLY N N 106.583 0.300 1 328 34 34 GLY H H 8.603 0.030 1 329 34 34 GLY CA C 45.032 0.300 1 330 34 34 GLY HA3 H 3.424 0.030 2 331 34 34 GLY C C 172.260 0.300 1 332 34 34 GLY HA2 H 5.351 0.030 2 333 35 35 GLU N N 118.818 0.300 1 334 35 35 GLU H H 8.756 0.030 1 335 35 35 GLU CA C 56.375 0.300 1 336 35 35 GLU HA H 4.739 0.030 1 337 35 35 GLU CB C 34.673 0.300 1 338 35 35 GLU HB3 H 1.927 0.030 1 339 35 35 GLU CG C 36.743 0.300 1 340 35 35 GLU HG3 H 2.061 0.030 2 341 35 35 GLU C C 173.645 0.300 1 342 35 35 GLU HB2 H 1.927 0.030 1 343 35 35 GLU HG2 H 1.941 0.030 2 344 36 36 VAL N N 124.835 0.300 1 345 36 36 VAL H H 9.291 0.030 1 346 36 36 VAL CA C 60.780 0.300 1 347 36 36 VAL HA H 4.751 0.030 1 348 36 36 VAL CB C 33.990 0.300 1 349 36 36 VAL HB H 1.400 0.030 1 350 36 36 VAL CG1 C 21.277 0.300 2 351 36 36 VAL HG1 H 0.445 0.030 1 352 36 36 VAL CG2 C 21.898 0.300 2 353 36 36 VAL HG2 H 0.284 0.030 1 354 36 36 VAL C C 174.137 0.300 1 355 37 37 HIS N N 126.324 0.300 1 356 37 37 HIS H H 9.294 0.030 1 357 37 37 HIS CA C 54.625 0.300 1 358 37 37 HIS HA H 4.751 0.030 1 359 37 37 HIS CB C 30.676 0.300 1 360 37 37 HIS HB3 H 3.118 0.030 2 361 37 37 HIS CD2 C 116.895 0.300 1 362 37 37 HIS HD2 H 6.360 0.030 1 363 37 37 HIS CE1 C 137.041 0.300 1 364 37 37 HIS HE1 H 7.834 0.030 1 365 37 37 HIS C C 174.317 0.300 1 366 37 37 HIS HB2 H 2.953 0.030 2 367 38 38 MET N N 122.552 0.300 1 368 38 38 MET H H 8.303 0.030 1 369 38 38 MET CA C 54.086 0.300 1 370 38 38 MET HA H 4.089 0.030 1 371 38 38 MET CB C 32.900 0.300 1 372 38 38 MET HB3 H 1.683 0.030 2 373 38 38 MET CG C 32.165 0.300 1 374 38 38 MET HG3 H 2.505 0.030 2 375 38 38 MET CE C 18.491 0.300 1 376 38 38 MET HE H 1.887 0.030 1 377 38 38 MET C C 174.851 0.300 1 378 38 38 MET HB2 H 1.717 0.030 2 379 38 38 MET HG2 H 2.120 0.030 2 380 39 39 PRO CA C 65.874 0.300 1 381 39 39 PRO HA H 4.156 0.030 1 382 39 39 PRO CB C 31.312 0.300 1 383 39 39 PRO HB3 H 2.317 0.030 2 384 39 39 PRO CG C 26.718 0.300 1 385 39 39 PRO HG3 H 1.642 0.030 2 386 39 39 PRO CD C 49.198 0.300 1 387 39 39 PRO HD3 H 1.799 0.030 2 388 39 39 PRO C C 178.047 0.300 1 389 39 39 PRO HB2 H 1.925 0.030 2 390 39 39 PRO HD2 H 3.058 0.030 2 391 39 39 PRO HG2 H 1.992 0.030 2 392 40 40 SER N N 111.214 0.300 1 393 40 40 SER H H 8.759 0.030 1 394 40 40 SER CA C 59.667 0.300 1 395 40 40 SER HA H 4.089 0.030 1 396 40 40 SER CB C 62.726 0.300 1 397 40 40 SER HB3 H 4.049 0.030 2 398 40 40 SER C C 176.300 0.300 1 399 40 40 SER HB2 H 3.905 0.030 2 400 41 41 GLY N N 111.180 0.300 1 401 41 41 GLY H H 8.293 0.030 1 402 41 41 GLY CA C 44.624 0.300 1 403 41 41 GLY HA3 H 3.620 0.030 2 404 41 41 GLY C C 174.516 0.300 1 405 41 41 GLY HA2 H 4.447 0.030 2 406 42 42 LYS N N 120.452 0.300 1 407 42 42 LYS H H 7.038 0.030 1 408 42 42 LYS CA C 56.944 0.300 1 409 42 42 LYS HA H 4.286 0.030 1 410 42 42 LYS CB C 33.719 0.300 1 411 42 42 LYS HB3 H 1.747 0.030 2 412 42 42 LYS CG C 25.649 0.300 1 413 42 42 LYS HG3 H 1.504 0.030 2 414 42 42 LYS CD C 29.234 0.300 1 415 42 42 LYS HD3 H 1.694 0.030 2 416 42 42 LYS CE C 42.215 0.300 1 417 42 42 LYS C C 175.050 0.300 1 418 42 42 LYS HB2 H 1.885 0.030 2 419 42 42 LYS HD2 H 1.637 0.030 2 420 42 42 LYS HE2 H 2.968 0.030 2 421 42 42 LYS HG2 H 1.424 0.030 2 422 43 43 THR N N 111.705 0.300 1 423 43 43 THR H H 8.110 0.030 1 424 43 43 THR CA C 59.653 0.300 1 425 43 43 THR HA H 5.450 0.030 1 426 43 43 THR CB C 71.842 0.300 1 427 43 43 THR HB H 3.896 0.030 1 428 43 43 THR CG2 C 21.397 0.300 1 429 43 43 THR HG2 H 0.775 0.030 1 430 43 43 THR C C 174.054 0.300 1 431 44 44 ALA N N 123.338 0.300 1 432 44 44 ALA H H 8.683 0.030 1 433 44 44 ALA CA C 50.752 0.300 1 434 44 44 ALA HA H 4.798 0.030 1 435 44 44 ALA CB C 24.091 0.300 1 436 44 44 ALA HB H 1.479 0.030 1 437 44 44 ALA C C 175.947 0.300 1 438 45 45 THR N N 117.733 0.300 1 439 45 45 THR H H 8.934 0.030 1 440 45 45 THR CA C 59.517 0.300 1 441 45 45 THR HA H 4.894 0.030 1 442 45 45 THR CB C 70.403 0.300 1 443 45 45 THR HB H 4.155 0.030 1 444 45 45 THR CG2 C 21.640 0.300 1 445 45 45 THR HG2 H 1.527 0.030 1 446 45 45 THR C C 173.394 0.300 1 447 46 46 PRO CA C 62.017 0.300 1 448 46 46 PRO HA H 4.978 0.030 1 449 46 46 PRO CB C 32.885 0.300 1 450 46 46 PRO HB3 H 1.799 0.030 2 451 46 46 PRO CG C 26.175 0.300 1 452 46 46 PRO HG3 H 1.723 0.030 2 453 46 46 PRO CD C 49.605 0.300 1 454 46 46 PRO HD3 H 3.439 0.030 2 455 46 46 PRO C C 173.937 0.300 1 456 46 46 PRO HB2 H 2.190 0.030 2 457 46 46 PRO HD2 H 3.930 0.030 2 458 46 46 PRO HG2 H 1.674 0.030 2 459 47 47 GLU N N 120.450 0.300 1 460 47 47 GLU H H 8.894 0.030 1 461 47 47 GLU CA C 56.040 0.300 1 462 47 47 GLU HA H 4.409 0.030 1 463 47 47 GLU CB C 31.436 0.300 1 464 47 47 GLU HB3 H 2.043 0.030 2 465 47 47 GLU CG C 36.465 0.300 1 466 47 47 GLU HG3 H 2.313 0.030 2 467 47 47 GLU C C 175.160 0.300 1 468 47 47 GLU HB2 H 1.980 0.030 2 469 47 47 GLU HG2 H 2.140 0.030 2 470 48 48 ILE N N 124.818 0.300 1 471 48 48 ILE H H 8.467 0.030 1 472 48 48 ILE CA C 60.408 0.300 1 473 48 48 ILE HA H 4.727 0.030 1 474 48 48 ILE CB C 38.177 0.300 1 475 48 48 ILE HB H 1.853 0.030 1 476 48 48 ILE CG1 C 27.528 0.300 1 477 48 48 ILE HG13 H 1.079 0.030 2 478 48 48 ILE CG2 C 17.585 0.300 1 479 48 48 ILE HG2 H 0.692 0.030 1 480 48 48 ILE CD1 C 12.821 0.300 1 481 48 48 ILE HD1 H 0.696 0.030 1 482 48 48 ILE C C 175.681 0.300 1 483 48 48 ILE HG12 H 1.519 0.030 2 484 49 49 VAL N N 129.411 0.300 1 485 49 49 VAL H H 9.417 0.030 1 486 49 49 VAL CA C 61.259 0.300 1 487 49 49 VAL HA H 4.188 0.030 1 488 49 49 VAL CB C 34.719 0.300 1 489 49 49 VAL HB H 1.989 0.030 1 490 49 49 VAL CG1 C 20.619 0.300 1 491 49 49 VAL HG1 H 0.817 0.030 1 492 49 49 VAL CG2 C 20.619 0.300 1 493 49 49 VAL HG2 H 0.817 0.030 1 494 49 49 VAL C C 174.654 0.300 1 495 50 50 ASP N N 125.078 0.300 1 496 50 50 ASP H H 8.664 0.030 1 497 50 50 ASP CA C 53.899 0.300 1 498 50 50 ASP HA H 4.683 0.030 1 499 50 50 ASP CB C 41.270 0.300 1 500 50 50 ASP HB3 H 2.590 0.030 2 501 50 50 ASP C C 176.440 0.300 1 502 50 50 ASP HB2 H 2.865 0.030 2 503 51 51 ASN N N 123.926 0.300 1 504 51 51 ASN H H 8.212 0.030 1 505 51 51 ASN CA C 53.917 0.300 1 506 51 51 ASN HA H 4.703 0.030 1 507 51 51 ASN CB C 38.667 0.300 1 508 51 51 ASN HB3 H 2.691 0.030 2 509 51 51 ASN ND2 N 114.553 0.300 1 510 51 51 ASN HD21 H 7.625 0.030 2 511 51 51 ASN HD22 H 7.316 0.030 2 512 51 51 ASN C C 176.260 0.300 1 513 51 51 ASN HB2 H 2.898 0.030 2 514 52 52 LYS N N 115.640 0.300 1 515 52 52 LYS H H 9.145 0.030 1 516 52 52 LYS CA C 58.127 0.300 1 517 52 52 LYS HA H 4.040 0.030 1 518 52 52 LYS CB C 29.405 0.300 1 519 52 52 LYS HB3 H 2.090 0.030 2 520 52 52 LYS CG C 24.863 0.300 1 521 52 52 LYS HG3 H 1.362 0.030 2 522 52 52 LYS CD C 28.794 0.300 1 523 52 52 LYS HD3 H 1.696 0.030 2 524 52 52 LYS CE C 42.212 0.300 1 525 52 52 LYS HE3 H 2.985 0.030 1 526 52 52 LYS C C 175.471 0.300 1 527 52 52 LYS HB2 H 1.970 0.030 2 528 52 52 LYS HD2 H 1.620 0.030 2 529 52 52 LYS HE2 H 2.985 0.030 1 530 52 52 LYS HG2 H 1.310 0.030 2 531 53 53 ASP N N 117.607 0.300 1 532 53 53 ASP H H 7.824 0.030 1 533 53 53 ASP CA C 52.598 0.300 1 534 53 53 ASP HA H 4.690 0.030 1 535 53 53 ASP CB C 40.929 0.300 1 536 53 53 ASP HB3 H 2.425 0.030 2 537 53 53 ASP C C 177.173 0.300 1 538 53 53 ASP HB2 H 3.034 0.030 2 539 54 54 GLY N N 108.692 0.300 1 540 54 54 GLY H H 8.548 0.030 1 541 54 54 GLY CA C 45.161 0.300 1 542 54 54 GLY HA3 H 3.653 0.030 2 543 54 54 GLY C C 173.737 0.300 1 544 54 54 GLY HA2 H 4.372 0.030 2 545 55 55 THR N N 110.165 0.300 1 546 55 55 THR H H 7.929 0.030 1 547 55 55 THR CA C 60.412 0.300 1 548 55 55 THR HA H 5.100 0.030 1 549 55 55 THR CB C 73.027 0.300 1 550 55 55 THR HB H 4.264 0.030 1 551 55 55 THR CG2 C 21.121 0.300 1 552 55 55 THR HG2 H 0.921 0.030 1 553 55 55 THR C C 174.206 0.300 1 554 56 56 VAL N N 115.822 0.300 1 555 56 56 VAL H H 8.581 0.030 1 556 56 56 VAL CA C 59.608 0.300 1 557 56 56 VAL HA H 5.132 0.030 1 558 56 56 VAL CB C 35.607 0.300 1 559 56 56 VAL HB H 1.860 0.030 1 560 56 56 VAL CG1 C 20.411 0.300 2 561 56 56 VAL HG1 H 0.740 0.030 1 562 56 56 VAL CG2 C 21.794 0.300 2 563 56 56 VAL HG2 H 0.808 0.030 1 564 56 56 VAL C C 174.437 0.300 1 565 57 57 THR N N 120.574 0.300 1 566 57 57 THR H H 9.151 0.030 1 567 57 57 THR CA C 61.543 0.300 1 568 57 57 THR HA H 5.021 0.030 1 569 57 57 THR CB C 71.080 0.300 1 570 57 57 THR HB H 3.868 0.030 1 571 57 57 THR CG2 C 22.251 0.300 1 572 57 57 THR HG2 H 0.968 0.030 1 573 57 57 THR C C 173.190 0.300 1 574 58 58 VAL N N 127.832 0.300 1 575 58 58 VAL H H 9.296 0.030 1 576 58 58 VAL CA C 61.204 0.300 1 577 58 58 VAL HA H 4.774 0.030 1 578 58 58 VAL CB C 32.626 0.300 1 579 58 58 VAL HB H 2.033 0.030 1 580 58 58 VAL CG1 C 21.775 0.300 2 581 58 58 VAL HG1 H 0.860 0.030 1 582 58 58 VAL CG2 C 20.860 0.300 2 583 58 58 VAL HG2 H 0.861 0.030 1 584 58 58 VAL C C 173.991 0.300 1 585 59 59 ARG N N 126.761 0.300 1 586 59 59 ARG H H 9.190 0.030 1 587 59 59 ARG CA C 54.384 0.300 1 588 59 59 ARG HA H 5.488 0.030 1 589 59 59 ARG CB C 34.262 0.300 1 590 59 59 ARG HB3 H 1.632 0.030 1 591 59 59 ARG CG C 27.290 0.300 1 592 59 59 ARG HG3 H 1.475 0.030 1 593 59 59 ARG CD C 43.520 0.300 1 594 59 59 ARG HD3 H 3.076 0.030 2 595 59 59 ARG C C 174.849 0.300 1 596 59 59 ARG HB2 H 1.632 0.030 1 597 59 59 ARG HD2 H 3.001 0.030 2 598 59 59 ARG HG2 H 1.475 0.030 1 599 60 60 TYR N N 123.838 0.300 1 600 60 60 TYR H H 9.164 0.030 1 601 60 60 TYR CA C 56.684 0.300 1 602 60 60 TYR HA H 5.024 0.030 1 603 60 60 TYR CB C 42.761 0.300 1 604 60 60 TYR HB3 H 2.497 0.030 2 605 60 60 TYR CE1 C 119.681 0.300 3 606 60 60 TYR HE1 H 6.665 0.030 3 607 60 60 TYR CE2 C 116.626 0.300 3 608 60 60 TYR HE2 H 6.657 0.030 3 609 60 60 TYR C C 171.861 0.300 1 610 60 60 TYR HB2 H 2.810 0.030 2 611 61 61 ALA N N 134.382 0.300 1 612 61 61 ALA H H 8.023 0.030 1 613 61 61 ALA CA C 47.869 0.300 1 614 61 61 ALA HA H 4.670 0.030 1 615 61 61 ALA CB C 18.685 0.300 1 616 61 61 ALA HB H 1.142 0.030 1 617 61 61 ALA C C 172.714 0.300 1 618 62 62 PRO CA C 62.455 0.300 1 619 62 62 PRO HA H 4.137 0.030 1 620 62 62 PRO CB C 33.972 0.300 1 621 62 62 PRO HB3 H 2.094 0.030 2 622 62 62 PRO CG C 27.992 0.300 1 623 62 62 PRO HG3 H 2.077 0.030 2 624 62 62 PRO CD C 51.444 0.300 1 625 62 62 PRO HD3 H 4.319 0.030 2 626 62 62 PRO C C 175.567 0.300 1 627 62 62 PRO HB2 H 1.429 0.030 2 628 62 62 PRO HD2 H 3.329 0.030 2 629 62 62 PRO HG2 H 1.684 0.030 2 630 63 63 THR N N 106.145 0.300 1 631 63 63 THR H H 8.819 0.030 1 632 63 63 THR CA C 60.795 0.300 1 633 63 63 THR HA H 4.278 0.030 1 634 63 63 THR CB C 70.379 0.300 1 635 63 63 THR HB H 4.453 0.030 1 636 63 63 THR CG2 C 22.066 0.300 1 637 63 63 THR HG2 H 1.119 0.030 1 638 63 63 THR C C 173.771 0.300 1 639 64 64 GLU N N 119.851 0.300 1 640 64 64 GLU H H 7.217 0.030 1 641 64 64 GLU CA C 54.483 0.300 1 642 64 64 GLU HA H 4.560 0.030 1 643 64 64 GLU CB C 33.675 0.300 1 644 64 64 GLU HB3 H 1.735 0.030 2 645 64 64 GLU CG C 35.718 0.300 1 646 64 64 GLU HG3 H 2.210 0.030 2 647 64 64 GLU C C 173.177 0.300 1 648 64 64 GLU HB2 H 2.099 0.030 2 649 64 64 GLU HG2 H 2.078 0.030 2 650 65 65 VAL N N 114.914 0.300 1 651 65 65 VAL H H 7.740 0.030 1 652 65 65 VAL CA C 61.412 0.300 1 653 65 65 VAL HA H 3.730 0.030 1 654 65 65 VAL CB C 33.477 0.300 1 655 65 65 VAL HB H 1.892 0.030 1 656 65 65 VAL CG1 C 21.200 0.300 2 657 65 65 VAL HG1 H 0.824 0.030 1 658 65 65 VAL CG2 C 21.125 0.300 2 659 65 65 VAL HG2 H 0.742 0.030 1 660 65 65 VAL C C 176.588 0.300 1 661 66 66 GLY N N 108.948 0.300 1 662 66 66 GLY H H 8.821 0.030 1 663 66 66 GLY CA C 43.304 0.300 1 664 66 66 GLY HA3 H 4.468 0.030 2 665 66 66 GLY C C 175.811 0.300 1 666 66 66 GLY HA2 H 3.184 0.030 2 667 67 67 LEU N N 126.594 0.300 1 668 67 67 LEU H H 9.023 0.030 1 669 67 67 LEU CA C 56.432 0.300 1 670 67 67 LEU HA H 4.137 0.030 1 671 67 67 LEU CB C 41.933 0.300 1 672 67 67 LEU HB3 H 1.408 0.030 2 673 67 67 LEU CG C 26.896 0.300 1 674 67 67 LEU HG H 1.305 0.030 1 675 67 67 LEU CD1 C 23.288 0.300 2 676 67 67 LEU HD1 H 0.802 0.030 1 677 67 67 LEU CD2 C 25.364 0.300 2 678 67 67 LEU HD2 H 0.848 0.030 1 679 67 67 LEU C C 174.817 0.300 1 680 67 67 LEU HB2 H 1.859 0.030 2 681 68 68 HIS N N 127.130 0.300 1 682 68 68 HIS H H 9.165 0.030 1 683 68 68 HIS CA C 54.518 0.300 1 684 68 68 HIS HA H 4.562 0.030 1 685 68 68 HIS CB C 32.159 0.300 1 686 68 68 HIS HB3 H 1.935 0.030 2 687 68 68 HIS CD2 C 126.717 0.300 1 688 68 68 HIS HD2 H 6.344 0.030 1 689 68 68 HIS CE1 C 140.179 0.300 1 690 68 68 HIS HE1 H 7.650 0.030 1 691 68 68 HIS C C 173.717 0.300 1 692 68 68 HIS HB2 H 0.927 0.030 2 693 69 69 GLU N N 116.428 0.300 1 694 69 69 GLU H H 8.096 0.030 1 695 69 69 GLU CA C 54.625 0.300 1 696 69 69 GLU HA H 5.274 0.030 1 697 69 69 GLU CB C 34.361 0.300 1 698 69 69 GLU HB3 H 1.915 0.030 1 699 69 69 GLU CG C 37.570 0.300 1 700 69 69 GLU HG3 H 1.993 0.030 2 701 69 69 GLU C C 174.811 0.300 1 702 69 69 GLU HB2 H 1.915 0.030 1 703 69 69 GLU HG2 H 2.193 0.030 2 704 70 70 MET N N 126.104 0.300 1 705 70 70 MET H H 9.874 0.030 1 706 70 70 MET CA C 54.399 0.300 1 707 70 70 MET HA H 5.272 0.030 1 708 70 70 MET CB C 36.158 0.300 1 709 70 70 MET HB3 H 2.239 0.030 2 710 70 70 MET CG C 31.577 0.300 1 711 70 70 MET HG3 H 2.260 0.030 2 712 70 70 MET CE C 17.085 0.300 1 713 70 70 MET HE H 1.598 0.030 1 714 70 70 MET C C 173.699 0.300 1 715 70 70 MET HB2 H 1.880 0.030 2 716 70 70 MET HG2 H 2.193 0.030 2 717 71 71 HIS N N 129.007 0.300 1 718 71 71 HIS H H 9.533 0.030 1 719 71 71 HIS CA C 54.201 0.300 1 720 71 71 HIS HA H 5.273 0.030 1 721 71 71 HIS CB C 33.546 0.300 1 722 71 71 HIS HB3 H 2.706 0.030 2 723 71 71 HIS CD2 C 114.875 0.300 1 724 71 71 HIS HD2 H 6.677 0.030 1 725 71 71 HIS CE1 C 138.721 0.300 1 726 71 71 HIS HE1 H 7.630 0.030 1 727 71 71 HIS C C 174.997 0.300 1 728 71 71 HIS HB2 H 3.382 0.030 2 729 72 72 ILE N N 126.123 0.300 1 730 72 72 ILE H H 9.842 0.030 1 731 72 72 ILE CA C 60.037 0.300 1 732 72 72 ILE HA H 4.885 0.030 1 733 72 72 ILE CB C 40.102 0.300 1 734 72 72 ILE HB H 1.680 0.030 1 735 72 72 ILE CG1 C 27.413 0.300 1 736 72 72 ILE HG13 H 1.415 0.030 2 737 72 72 ILE CG2 C 18.721 0.300 1 738 72 72 ILE HG2 H 0.827 0.030 1 739 72 72 ILE CD1 C 14.352 0.300 1 740 72 72 ILE HD1 H 0.883 0.030 1 741 72 72 ILE C C 173.955 0.300 1 742 72 72 ILE HG12 H 1.013 0.030 2 743 73 73 LYS N N 124.414 0.300 1 744 73 73 LYS H H 8.854 0.030 1 745 73 73 LYS CA C 54.200 0.300 1 746 73 73 LYS HA H 4.964 0.030 1 747 73 73 LYS CB C 36.335 0.300 1 748 73 73 LYS HB3 H 0.978 0.030 2 749 73 73 LYS CG C 24.998 0.300 1 750 73 73 LYS HG3 H 0.882 0.030 2 751 73 73 LYS CD C 29.176 0.300 1 752 73 73 LYS HD3 H 1.015 0.030 2 753 73 73 LYS CE C 41.520 0.300 1 754 73 73 LYS HE3 H 2.297 0.030 2 755 73 73 LYS C C 174.360 0.300 1 756 73 73 LYS HB2 H 1.542 0.030 2 757 73 73 LYS HD2 H 1.171 0.030 2 758 73 73 LYS HE2 H 1.988 0.030 2 759 73 73 LYS HG2 H 0.339 0.030 2 760 74 74 TYR N N 121.190 0.300 1 761 74 74 TYR H H 8.979 0.030 1 762 74 74 TYR CA C 55.271 0.300 1 763 74 74 TYR HA H 5.365 0.030 1 764 74 74 TYR CB C 41.143 0.300 1 765 74 74 TYR HB3 H 2.935 0.030 2 766 74 74 TYR CD1 C 133.074 0.300 1 767 74 74 TYR HD1 H 7.112 0.030 1 768 74 74 TYR CD2 C 133.074 0.300 1 769 74 74 TYR HD2 H 7.112 0.030 1 770 74 74 TYR CE1 C 118.702 0.300 1 771 74 74 TYR HE1 H 6.929 0.030 1 772 74 74 TYR CE2 C 118.702 0.300 1 773 74 74 TYR HE2 H 6.929 0.030 1 774 74 74 TYR C C 175.646 0.300 1 775 74 74 TYR HB2 H 2.753 0.030 2 776 75 75 MET N N 125.219 0.300 1 777 75 75 MET H H 9.096 0.030 1 778 75 75 MET CA C 56.166 0.300 1 779 75 75 MET HA H 3.920 0.030 1 780 75 75 MET CB C 29.423 0.300 1 781 75 75 MET HB3 H 1.734 0.030 2 782 75 75 MET CG C 31.367 0.300 1 783 75 75 MET HG3 H 1.630 0.030 1 784 75 75 MET CE C 16.373 0.300 1 785 75 75 MET HE H 1.946 0.030 1 786 75 75 MET C C 176.809 0.300 1 787 75 75 MET HB2 H 2.032 0.030 2 788 75 75 MET HG2 H 1.630 0.030 1 789 76 76 GLY N N 102.874 0.300 1 790 76 76 GLY H H 8.573 0.030 1 791 76 76 GLY CA C 45.421 0.300 1 792 76 76 GLY HA3 H 4.221 0.030 2 793 76 76 GLY C C 174.014 0.300 1 794 76 76 GLY HA2 H 3.471 0.030 2 795 77 77 SER N N 115.868 0.300 1 796 77 77 SER H H 7.609 0.030 1 797 77 77 SER CA C 56.956 0.300 1 798 77 77 SER HA H 4.935 0.030 1 799 77 77 SER CB C 65.336 0.300 1 800 77 77 SER HB3 H 3.774 0.030 2 801 77 77 SER C C 173.677 0.300 1 802 77 77 SER HB2 H 3.947 0.030 2 803 78 78 HIS N N 124.606 0.300 1 804 78 78 HIS H H 8.751 0.030 1 805 78 78 HIS CA C 59.005 0.300 1 806 78 78 HIS HA H 4.617 0.030 1 807 78 78 HIS CB C 32.066 0.300 1 808 78 78 HIS HB3 H 3.379 0.030 2 809 78 78 HIS CD2 C 118.241 0.300 1 810 78 78 HIS HD2 H 7.200 0.030 1 811 78 78 HIS CE1 C 137.438 0.300 1 812 78 78 HIS HE1 H 7.317 0.030 1 813 78 78 HIS C C 178.429 0.300 1 814 78 78 HIS HB2 H 2.864 0.030 2 815 79 79 ILE N N 117.547 0.300 1 816 79 79 ILE H H 8.102 0.030 1 817 79 79 ILE CA C 61.442 0.300 1 818 79 79 ILE HA H 4.737 0.030 1 819 79 79 ILE CB C 35.644 0.300 1 820 79 79 ILE HB H 2.347 0.030 1 821 79 79 ILE CG1 C 26.084 0.300 1 822 79 79 ILE HG13 H 1.346 0.030 1 823 79 79 ILE CG2 C 18.501 0.300 1 824 79 79 ILE HG2 H 0.928 0.030 1 825 79 79 ILE CD1 C 14.480 0.300 1 826 79 79 ILE HD1 H 0.877 0.030 1 827 79 79 ILE C C 174.657 0.300 1 828 79 79 ILE HG12 H 1.346 0.030 1 829 80 80 PRO CA C 66.398 0.300 1 830 80 80 PRO HA H 4.296 0.030 1 831 80 80 PRO CB C 31.380 0.300 1 832 80 80 PRO HB3 H 1.897 0.030 2 833 80 80 PRO CG C 28.313 0.300 1 834 80 80 PRO HG3 H 2.252 0.030 2 835 80 80 PRO CD C 50.294 0.300 1 836 80 80 PRO HD3 H 3.857 0.030 2 837 80 80 PRO C C 177.763 0.300 1 838 80 80 PRO HB2 H 2.384 0.030 2 839 80 80 PRO HD2 H 3.975 0.030 2 840 80 80 PRO HG2 H 2.059 0.030 2 841 81 81 GLU N N 114.279 0.300 1 842 81 81 GLU H H 8.913 0.030 1 843 81 81 GLU CA C 58.285 0.300 1 844 81 81 GLU HA H 4.043 0.030 1 845 81 81 GLU CB C 29.010 0.300 1 846 81 81 GLU HB3 H 2.136 0.030 2 847 81 81 GLU CG C 37.410 0.300 1 848 81 81 GLU HG3 H 2.361 0.030 2 849 81 81 GLU C C 174.743 0.300 1 850 81 81 GLU HB2 H 2.008 0.030 2 851 81 81 GLU HG2 H 2.268 0.030 2 852 82 82 SER N N 112.700 0.300 1 853 82 82 SER H H 7.918 0.030 1 854 82 82 SER CA C 54.519 0.300 1 855 82 82 SER HA H 4.798 0.030 1 856 82 82 SER CB C 64.077 0.300 1 857 82 82 SER HB3 H 4.433 0.030 2 858 82 82 SER C C 173.394 0.300 1 859 82 82 SER HB2 H 3.615 0.030 2 860 83 83 PRO CA C 62.597 0.300 1 861 83 83 PRO HA H 5.247 0.030 1 862 83 83 PRO CB C 34.681 0.300 1 863 83 83 PRO HB3 H 1.314 0.030 2 864 83 83 PRO CG C 25.059 0.300 1 865 83 83 PRO HG3 H 1.215 0.030 2 866 83 83 PRO CD C 49.895 0.300 1 867 83 83 PRO HD3 H 3.197 0.030 2 868 83 83 PRO C C 175.783 0.300 1 869 83 83 PRO HB2 H 1.516 0.030 2 870 83 83 PRO HD2 H 2.328 0.030 2 871 83 83 PRO HG2 H 1.652 0.030 2 872 84 84 LEU N N 123.427 0.300 1 873 84 84 LEU H H 9.099 0.030 1 874 84 84 LEU CA C 54.413 0.300 1 875 84 84 LEU HA H 4.893 0.030 1 876 84 84 LEU CB C 44.452 0.300 1 877 84 84 LEU HB3 H 1.824 0.030 2 878 84 84 LEU CG C 27.305 0.300 1 879 84 84 LEU HG H 1.876 0.030 1 880 84 84 LEU CD1 C 26.312 0.300 2 881 84 84 LEU HD1 H 1.032 0.030 1 882 84 84 LEU CD2 C 26.750 0.300 2 883 84 84 LEU HD2 H 1.008 0.030 1 884 84 84 LEU C C 176.054 0.300 1 885 84 84 LEU HB2 H 1.996 0.030 2 886 85 85 GLN N N 122.438 0.300 1 887 85 85 GLN H H 8.869 0.030 1 888 85 85 GLN CA C 54.811 0.300 1 889 85 85 GLN HA H 5.359 0.030 1 890 85 85 GLN CB C 30.972 0.300 1 891 85 85 GLN HB3 H 2.056 0.030 2 892 85 85 GLN CG C 34.341 0.300 1 893 85 85 GLN HG3 H 2.485 0.030 2 894 85 85 GLN NE2 N 111.784 0.300 1 895 85 85 GLN HE21 H 7.732 0.030 2 896 85 85 GLN HE22 H 6.751 0.030 2 897 85 85 GLN C C 175.687 0.300 1 898 85 85 GLN HB2 H 1.944 0.030 2 899 85 85 GLN HG2 H 2.259 0.030 2 900 86 86 PHE N N 118.108 0.300 1 901 86 86 PHE H H 8.483 0.030 1 902 86 86 PHE CA C 56.104 0.300 1 903 86 86 PHE HA H 4.917 0.030 1 904 86 86 PHE CB C 40.732 0.300 1 905 86 86 PHE HB3 H 2.775 0.030 1 906 86 86 PHE CD1 C 132.993 0.300 1 907 86 86 PHE HD1 H 6.578 0.030 1 908 86 86 PHE CD2 C 132.993 0.300 1 909 86 86 PHE HD2 H 6.578 0.030 1 910 86 86 PHE CE1 C 129.285 0.300 1 911 86 86 PHE HE1 H 6.496 0.030 1 912 86 86 PHE CE2 C 129.285 0.300 1 913 86 86 PHE HE2 H 6.496 0.030 1 914 86 86 PHE CZ C 127.791 0.300 1 915 86 86 PHE HZ H 6.565 0.030 1 916 86 86 PHE C C 171.607 0.300 1 917 86 86 PHE HB2 H 2.775 0.030 1 918 87 87 TYR N N 124.521 0.300 1 919 87 87 TYR H H 9.179 0.030 1 920 87 87 TYR CA C 57.832 0.300 1 921 87 87 TYR HA H 4.643 0.030 1 922 87 87 TYR CB C 40.731 0.300 1 923 87 87 TYR HB3 H 2.778 0.030 2 924 87 87 TYR CD1 C 132.781 0.300 1 925 87 87 TYR HD1 H 6.892 0.030 1 926 87 87 TYR CD2 C 132.781 0.300 1 927 87 87 TYR HD2 H 6.892 0.030 1 928 87 87 TYR CE1 C 118.516 0.300 1 929 87 87 TYR HE1 H 6.800 0.030 1 930 87 87 TYR CE2 C 118.516 0.300 1 931 87 87 TYR HE2 H 6.800 0.030 1 932 87 87 TYR C C 175.145 0.300 1 933 87 87 TYR HB2 H 3.050 0.030 2 934 88 88 VAL N N 129.828 0.300 1 935 88 88 VAL H H 7.865 0.030 1 936 88 88 VAL CA C 61.875 0.300 1 937 88 88 VAL HA H 4.219 0.030 1 938 88 88 VAL CB C 32.943 0.300 1 939 88 88 VAL HB H 2.120 0.030 1 940 88 88 VAL CG1 C 21.513 0.300 2 941 88 88 VAL HG1 H 0.740 0.030 1 942 88 88 VAL CG2 C 21.705 0.300 2 943 88 88 VAL HG2 H 0.589 0.030 1 944 88 88 VAL C C 174.472 0.300 1 945 89 89 ASN N N 124.798 0.300 1 946 89 89 ASN H H 8.649 0.030 1 947 89 89 ASN CA C 52.062 0.300 1 948 89 89 ASN HA H 5.024 0.030 1 949 89 89 ASN CB C 41.470 0.300 1 950 89 89 ASN HB3 H 2.747 0.030 2 951 89 89 ASN ND2 N 113.623 0.300 1 952 89 89 ASN HD21 H 7.820 0.030 2 953 89 89 ASN HD22 H 7.167 0.030 2 954 89 89 ASN C C 175.232 0.300 1 955 89 89 ASN HB2 H 3.004 0.030 2 956 90 90 TYR N N 119.662 0.300 1 957 90 90 TYR H H 8.559 0.030 1 958 90 90 TYR CA C 58.020 0.300 1 959 90 90 TYR HA H 4.485 0.030 1 960 90 90 TYR CB C 37.880 0.300 1 961 90 90 TYR HB3 H 3.151 0.030 2 962 90 90 TYR CD1 C 133.418 0.300 1 963 90 90 TYR HD1 H 7.237 0.030 1 964 90 90 TYR CD2 C 133.418 0.300 1 965 90 90 TYR HD2 H 7.237 0.030 1 966 90 90 TYR CE1 C 118.620 0.300 1 967 90 90 TYR HE1 H 6.886 0.030 1 968 90 90 TYR CE2 C 118.620 0.300 1 969 90 90 TYR HE2 H 6.886 0.030 1 970 90 90 TYR C C 174.972 0.300 1 971 90 90 TYR HB2 H 2.802 0.030 2 972 91 91 PRO CA C 63.396 0.300 1 973 91 91 PRO HA H 4.337 0.030 1 974 91 91 PRO CB C 32.028 0.300 1 975 91 91 PRO HB3 H 1.926 0.030 2 976 91 91 PRO CG C 27.306 0.300 1 977 91 91 PRO HG3 H 1.462 0.030 2 978 91 91 PRO CD C 50.665 0.300 1 979 91 91 PRO HD3 H 3.527 0.030 2 980 91 91 PRO HB2 H 1.758 0.030 2 981 91 91 PRO HD2 H 3.371 0.030 2 982 91 91 PRO HG2 H 1.709 0.030 2 983 92 92 ASN N N 118.175 0.300 1 984 92 92 ASN H H 8.429 0.030 1 985 92 92 ASN CA C 53.343 0.300 1 986 92 92 ASN HA H 4.691 0.030 1 987 92 92 ASN CB C 39.000 0.300 1 988 92 92 ASN HB3 H 2.864 0.030 1 989 92 92 ASN ND2 N 113.290 0.300 1 990 92 92 ASN HD21 H 6.940 0.030 2 991 92 92 ASN HD22 H 7.644 0.030 2 992 92 92 ASN HB2 H 2.864 0.030 1 993 93 93 SER N N 115.984 0.300 1 994 93 93 SER H H 8.344 0.030 1 995 93 93 SER CA C 58.618 0.300 1 996 93 93 SER HA H 4.474 0.030 1 997 93 93 SER CB C 63.894 0.300 1 998 93 93 SER HB3 H 3.908 0.030 1 999 93 93 SER HB2 H 3.908 0.030 1 1000 94 94 GLY N N 111.442 0.300 1 1001 94 94 GLY H H 8.499 0.030 1 1002 94 94 GLY CA C 45.417 0.300 1 1003 94 94 GLY HA3 H 4.016 0.030 1 1004 94 94 GLY C C 173.391 0.300 1 1005 94 94 GLY HA2 H 4.016 0.030 1 1006 95 95 SER N N 121.279 0.300 1 1007 95 95 SER H H 7.916 0.030 1 1008 95 95 SER CA C 59.887 0.300 1 1009 95 95 SER HA H 4.311 0.030 1 1010 95 95 SER CB C 64.927 0.300 1 1011 95 95 SER HB3 H 3.853 0.030 1 1012 95 95 SER C C 178.685 0.300 1 1013 95 95 SER HB2 H 3.853 0.030 1 stop_ save_