data_10163 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the 24th filamin domain from human Filamin-B ; _BMRB_accession_number 10163 _BMRB_flat_file_name bmr10163.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" 543 "13C chemical shifts" 416 "15N chemical shifts" 97 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 24th 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 101 _Mol_residue_sequence ; GSSGSSGSSDASKVTSKGAG LSKAFVGQKSSFLVDCSKAG SNMLLIGVHGPTTPCEEVSM KHVGNQQYNVTYVVKERGDY VLAVKWGEEHIPGSPFHVTV P ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 SER 9 SER 10 ASP 11 ALA 12 SER 13 LYS 14 VAL 15 THR 16 SER 17 LYS 18 GLY 19 ALA 20 GLY 21 LEU 22 SER 23 LYS 24 ALA 25 PHE 26 VAL 27 GLY 28 GLN 29 LYS 30 SER 31 SER 32 PHE 33 LEU 34 VAL 35 ASP 36 CYS 37 SER 38 LYS 39 ALA 40 GLY 41 SER 42 ASN 43 MET 44 LEU 45 LEU 46 ILE 47 GLY 48 VAL 49 HIS 50 GLY 51 PRO 52 THR 53 THR 54 PRO 55 CYS 56 GLU 57 GLU 58 VAL 59 SER 60 MET 61 LYS 62 HIS 63 VAL 64 GLY 65 ASN 66 GLN 67 GLN 68 TYR 69 ASN 70 VAL 71 THR 72 TYR 73 VAL 74 VAL 75 LYS 76 GLU 77 ARG 78 GLY 79 ASP 80 TYR 81 VAL 82 LEU 83 ALA 84 VAL 85 LYS 86 TRP 87 GLY 88 GLU 89 GLU 90 HIS 91 ILE 92 PRO 93 GLY 94 SER 95 PRO 96 PHE 97 HIS 98 VAL 99 THR 100 VAL 101 PRO 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 2EED "Solution Structure Of The 24th Filamin Domain From Human Filamin-B" 100.00 101 100.00 100.00 1.05e-65 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 P060613-01 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 1.11 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 'Guntert, 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 6 6 SER CA C 58.666 0.300 1 2 6 6 SER HA H 4.514 0.030 1 3 6 6 SER CB C 63.933 0.300 1 4 6 6 SER HB3 H 3.908 0.030 1 5 6 6 SER C C 175.074 0.300 1 6 6 6 SER HB2 H 3.908 0.030 1 7 7 7 GLY N N 110.792 0.300 1 8 7 7 GLY H H 8.450 0.030 1 9 7 7 GLY CA C 45.406 0.300 1 10 7 7 GLY HA3 H 4.052 0.030 1 11 7 7 GLY C C 174.270 0.300 1 12 7 7 GLY HA2 H 4.052 0.030 1 13 8 8 SER N N 115.558 0.300 1 14 8 8 SER H H 8.274 0.030 1 15 8 8 SER CA C 58.332 0.300 1 16 8 8 SER HA H 4.557 0.030 1 17 8 8 SER CB C 63.930 0.300 1 18 8 8 SER HB3 H 3.915 0.030 1 19 8 8 SER C C 174.064 0.300 1 20 8 8 SER HB2 H 3.915 0.030 1 21 9 9 SER N N 116.801 0.300 1 22 9 9 SER H H 8.227 0.030 1 23 9 9 SER CA C 58.075 0.300 1 24 9 9 SER HA H 5.001 0.030 1 25 9 9 SER CB C 64.491 0.300 1 26 9 9 SER HB3 H 3.856 0.030 2 27 9 9 SER C C 174.318 0.300 1 28 9 9 SER HB2 H 4.003 0.030 2 29 10 10 ASP N N 122.324 0.300 1 30 10 10 ASP H H 8.262 0.030 1 31 10 10 ASP CA C 53.833 0.300 1 32 10 10 ASP HA H 4.892 0.030 1 33 10 10 ASP CB C 41.497 0.300 1 34 10 10 ASP HB3 H 2.628 0.030 2 35 10 10 ASP C C 176.306 0.300 1 36 10 10 ASP HB2 H 2.880 0.030 2 37 11 11 ALA N N 126.255 0.300 1 38 11 11 ALA H H 9.091 0.030 1 39 11 11 ALA CA C 54.713 0.300 1 40 11 11 ALA HA H 4.056 0.030 1 41 11 11 ALA CB C 20.177 0.300 1 42 11 11 ALA HB H 1.618 0.030 1 43 11 11 ALA C C 177.950 0.300 1 44 12 12 SER N N 110.658 0.300 1 45 12 12 SER H H 8.224 0.030 1 46 12 12 SER CA C 60.857 0.300 1 47 12 12 SER HA H 4.240 0.030 1 48 12 12 SER CB C 62.964 0.300 1 49 12 12 SER HB3 H 4.023 0.030 1 50 12 12 SER C C 175.312 0.300 1 51 12 12 SER HB2 H 4.023 0.030 1 52 13 13 LYS N N 119.063 0.300 1 53 13 13 LYS H H 7.349 0.030 1 54 13 13 LYS CA C 54.948 0.300 1 55 13 13 LYS HA H 4.293 0.030 1 56 13 13 LYS CB C 33.037 0.300 1 57 13 13 LYS HB3 H 1.542 0.030 2 58 13 13 LYS CG C 25.233 0.300 1 59 13 13 LYS HG3 H 1.476 0.030 2 60 13 13 LYS CD C 28.629 0.300 1 61 13 13 LYS HD3 H 1.643 0.030 2 62 13 13 LYS CE C 42.425 0.300 1 63 13 13 LYS HE3 H 2.991 0.030 1 64 13 13 LYS C C 177.263 0.300 1 65 13 13 LYS HB2 H 1.803 0.030 2 66 13 13 LYS HD2 H 1.587 0.030 2 67 13 13 LYS HE2 H 2.991 0.030 1 68 13 13 LYS HG2 H 1.260 0.030 2 69 14 14 VAL N N 124.317 0.300 1 70 14 14 VAL H H 7.500 0.030 1 71 14 14 VAL CA C 63.797 0.300 1 72 14 14 VAL HA H 3.870 0.030 1 73 14 14 VAL CB C 31.996 0.300 1 74 14 14 VAL HB H 2.019 0.030 1 75 14 14 VAL CG1 C 23.922 0.300 2 76 14 14 VAL HG1 H 0.825 0.030 1 77 14 14 VAL CG2 C 23.386 0.300 2 78 14 14 VAL HG2 H 0.306 0.030 1 79 14 14 VAL C C 175.873 0.300 1 80 15 15 THR N N 117.704 0.300 1 81 15 15 THR H H 8.197 0.030 1 82 15 15 THR CA C 59.805 0.300 1 83 15 15 THR HA H 4.911 0.030 1 84 15 15 THR CB C 71.373 0.300 1 85 15 15 THR HB H 4.409 0.030 1 86 15 15 THR CG2 C 21.707 0.300 1 87 15 15 THR HG2 H 1.219 0.030 1 88 15 15 THR C C 172.695 0.300 1 89 16 16 SER N N 113.256 0.300 1 90 16 16 SER H H 8.442 0.030 1 91 16 16 SER CA C 57.155 0.300 1 92 16 16 SER HA H 5.564 0.030 1 93 16 16 SER CB C 66.124 0.300 1 94 16 16 SER HB3 H 3.869 0.030 2 95 16 16 SER C C 173.455 0.300 1 96 16 16 SER HB2 H 3.755 0.030 2 97 17 17 LYS N N 117.543 0.300 1 98 17 17 LYS H H 8.870 0.030 1 99 17 17 LYS CA C 56.063 0.300 1 100 17 17 LYS HA H 4.673 0.030 1 101 17 17 LYS CB C 35.602 0.300 1 102 17 17 LYS HB3 H 1.840 0.030 2 103 17 17 LYS CG C 23.593 0.300 1 104 17 17 LYS HG3 H 1.443 0.030 2 105 17 17 LYS CD C 29.642 0.300 1 106 17 17 LYS HD3 H 1.685 0.030 1 107 17 17 LYS CE C 42.085 0.300 1 108 17 17 LYS HE3 H 2.970 0.030 1 109 17 17 LYS C C 174.625 0.300 1 110 17 17 LYS HB2 H 2.018 0.030 2 111 17 17 LYS HD2 H 1.685 0.030 1 112 17 17 LYS HE2 H 2.970 0.030 1 113 17 17 LYS HG2 H 1.401 0.030 2 114 18 18 GLY N N 110.702 0.300 1 115 18 18 GLY H H 8.746 0.030 1 116 18 18 GLY CA C 44.501 0.300 1 117 18 18 GLY HA3 H 3.998 0.030 2 118 18 18 GLY C C 175.460 0.300 1 119 18 18 GLY HA2 H 4.947 0.030 2 120 19 19 ALA CA C 55.387 0.300 1 121 19 19 ALA HA H 4.229 0.030 1 122 19 19 ALA CB C 18.689 0.300 1 123 19 19 ALA HB H 1.636 0.030 1 124 19 19 ALA C C 179.606 0.300 1 125 20 20 GLY N N 101.587 0.300 1 126 20 20 GLY H H 8.466 0.030 1 127 20 20 GLY CA C 46.078 0.300 1 128 20 20 GLY HA3 H 3.596 0.030 2 129 20 20 GLY C C 173.214 0.300 1 130 20 20 GLY HA2 H 4.689 0.030 2 131 21 21 LEU N N 115.987 0.300 1 132 21 21 LEU H H 6.928 0.030 1 133 21 21 LEU CA C 55.567 0.300 1 134 21 21 LEU HA H 3.404 0.030 1 135 21 21 LEU CB C 41.702 0.300 1 136 21 21 LEU HB3 H 0.861 0.030 2 137 21 21 LEU CG C 26.138 0.300 1 138 21 21 LEU HG H 0.706 0.030 1 139 21 21 LEU CD1 C 24.393 0.300 2 140 21 21 LEU HD1 H 0.444 0.030 1 141 21 21 LEU CD2 C 19.523 0.300 2 142 21 21 LEU HD2 H -1.255 0.030 1 143 21 21 LEU C C 175.989 0.300 1 144 21 21 LEU HB2 H 1.373 0.030 2 145 22 22 SER N N 106.483 0.300 1 146 22 22 SER H H 7.808 0.030 1 147 22 22 SER CA C 58.956 0.300 1 148 22 22 SER HA H 4.901 0.030 1 149 22 22 SER CB C 66.238 0.300 1 150 22 22 SER HB3 H 3.796 0.030 2 151 22 22 SER C C 174.051 0.300 1 152 22 22 SER HB2 H 3.964 0.030 2 153 23 23 LYS N N 124.757 0.300 1 154 23 23 LYS H H 8.399 0.030 1 155 23 23 LYS CA C 55.676 0.300 1 156 23 23 LYS HA H 4.973 0.030 1 157 23 23 LYS CB C 36.338 0.300 1 158 23 23 LYS HB3 H 1.641 0.030 1 159 23 23 LYS CG C 24.212 0.300 1 160 23 23 LYS HG3 H 1.324 0.030 1 161 23 23 LYS CD C 29.290 0.300 1 162 23 23 LYS HD3 H 1.675 0.030 2 163 23 23 LYS CE C 42.017 0.300 1 164 23 23 LYS HE3 H 2.970 0.030 1 165 23 23 LYS C C 173.136 0.300 1 166 23 23 LYS HB2 H 1.641 0.030 1 167 23 23 LYS HD2 H 1.738 0.030 2 168 23 23 LYS HE2 H 2.970 0.030 1 169 23 23 LYS HG2 H 1.324 0.030 1 170 24 24 ALA N N 123.565 0.300 1 171 24 24 ALA H H 7.541 0.030 1 172 24 24 ALA CA C 51.148 0.300 1 173 24 24 ALA HA H 4.256 0.030 1 174 24 24 ALA CB C 22.019 0.300 1 175 24 24 ALA HB H 1.299 0.030 1 176 24 24 ALA C C 173.515 0.300 1 177 25 25 PHE N N 114.269 0.300 1 178 25 25 PHE H H 7.858 0.030 1 179 25 25 PHE CA C 55.809 0.300 1 180 25 25 PHE HA H 5.191 0.030 1 181 25 25 PHE CB C 41.943 0.300 1 182 25 25 PHE HB3 H 2.399 0.030 2 183 25 25 PHE CD1 C 132.355 0.300 1 184 25 25 PHE HD1 H 7.306 0.030 1 185 25 25 PHE CD2 C 132.355 0.300 1 186 25 25 PHE HD2 H 7.306 0.030 1 187 25 25 PHE CE1 C 130.832 0.300 1 188 25 25 PHE HE1 H 7.302 0.030 1 189 25 25 PHE CE2 C 130.832 0.300 1 190 25 25 PHE HE2 H 7.302 0.030 1 191 25 25 PHE CZ C 129.277 0.300 1 192 25 25 PHE HZ H 7.252 0.030 1 193 25 25 PHE C C 177.046 0.300 1 194 25 25 PHE HB2 H 3.081 0.030 2 195 26 26 VAL N N 123.270 0.300 1 196 26 26 VAL H H 9.338 0.030 1 197 26 26 VAL CA C 65.054 0.300 1 198 26 26 VAL HA H 3.441 0.030 1 199 26 26 VAL CB C 31.757 0.300 1 200 26 26 VAL HB H 1.946 0.030 1 201 26 26 VAL CG1 C 21.686 0.300 2 202 26 26 VAL HG1 H 0.868 0.030 1 203 26 26 VAL CG2 C 22.185 0.300 2 204 26 26 VAL HG2 H 0.898 0.030 1 205 26 26 VAL C C 178.201 0.300 1 206 27 27 GLY N N 112.668 0.300 1 207 27 27 GLY H H 8.862 0.030 1 208 27 27 GLY CA C 45.857 0.300 1 209 27 27 GLY HA3 H 4.229 0.030 2 210 27 27 GLY C C 173.411 0.300 1 211 27 27 GLY HA2 H 3.631 0.030 2 212 28 28 GLN N N 118.568 0.300 1 213 28 28 GLN H H 7.755 0.030 1 214 28 28 GLN CA C 53.825 0.300 1 215 28 28 GLN HA H 4.690 0.030 1 216 28 28 GLN CB C 30.975 0.300 1 217 28 28 GLN HB3 H 1.933 0.030 2 218 28 28 GLN CG C 33.505 0.300 1 219 28 28 GLN HG3 H 2.296 0.030 1 220 28 28 GLN NE2 N 112.559 0.300 1 221 28 28 GLN HE21 H 7.514 0.030 2 222 28 28 GLN HE22 H 6.721 0.030 2 223 28 28 GLN C C 175.517 0.300 1 224 28 28 GLN HB2 H 2.187 0.030 2 225 28 28 GLN HG2 H 2.296 0.030 1 226 29 29 LYS N N 123.598 0.300 1 227 29 29 LYS H H 8.839 0.030 1 228 29 29 LYS CA C 57.587 0.300 1 229 29 29 LYS HA H 4.158 0.030 1 230 29 29 LYS CB C 32.381 0.300 1 231 29 29 LYS HB3 H 1.525 0.030 2 232 29 29 LYS CG C 25.481 0.300 1 233 29 29 LYS HG3 H 1.448 0.030 2 234 29 29 LYS CD C 29.330 0.300 1 235 29 29 LYS HD3 H 1.577 0.030 1 236 29 29 LYS CE C 42.084 0.300 1 237 29 29 LYS HE3 H 2.902 0.030 1 238 29 29 LYS C C 176.190 0.300 1 239 29 29 LYS HB2 H 1.748 0.030 2 240 29 29 LYS HD2 H 1.577 0.030 1 241 29 29 LYS HE2 H 2.902 0.030 1 242 29 29 LYS HG2 H 1.208 0.030 2 243 30 30 SER N N 124.030 0.300 1 244 30 30 SER H H 8.694 0.030 1 245 30 30 SER CA C 57.560 0.300 1 246 30 30 SER HA H 4.758 0.030 1 247 30 30 SER CB C 64.143 0.300 1 248 30 30 SER HB3 H 3.110 0.030 2 249 30 30 SER C C 173.413 0.300 1 250 30 30 SER HB2 H 2.932 0.030 2 251 31 31 SER N N 116.828 0.300 1 252 31 31 SER H H 8.894 0.030 1 253 31 31 SER CA C 57.132 0.300 1 254 31 31 SER HA H 6.181 0.030 1 255 31 31 SER CB C 67.745 0.300 1 256 31 31 SER HB3 H 3.699 0.030 2 257 31 31 SER C C 174.171 0.300 1 258 31 31 SER HB2 H 3.790 0.030 2 259 32 32 PHE N N 117.724 0.300 1 260 32 32 PHE H H 8.853 0.030 1 261 32 32 PHE CA C 57.190 0.300 1 262 32 32 PHE HA H 5.016 0.030 1 263 32 32 PHE CB C 40.712 0.300 1 264 32 32 PHE HB3 H 2.865 0.030 2 265 32 32 PHE CD1 C 132.222 0.300 1 266 32 32 PHE HD1 H 6.673 0.030 1 267 32 32 PHE CD2 C 132.222 0.300 1 268 32 32 PHE HD2 H 6.673 0.030 1 269 32 32 PHE CE1 C 130.630 0.300 1 270 32 32 PHE HE1 H 6.925 0.030 1 271 32 32 PHE CE2 C 130.630 0.300 1 272 32 32 PHE HE2 H 6.925 0.030 1 273 32 32 PHE CZ C 129.212 0.300 1 274 32 32 PHE HZ H 6.890 0.030 1 275 32 32 PHE C C 170.765 0.300 1 276 32 32 PHE HB2 H 2.992 0.030 2 277 33 33 LEU N N 121.533 0.300 1 278 33 33 LEU H H 9.223 0.030 1 279 33 33 LEU CA C 53.636 0.300 1 280 33 33 LEU HA H 5.531 0.030 1 281 33 33 LEU CB C 46.278 0.300 1 282 33 33 LEU HB3 H 1.684 0.030 1 283 33 33 LEU CG C 27.393 0.300 1 284 33 33 LEU HG H 1.633 0.030 1 285 33 33 LEU CD1 C 24.934 0.300 1 286 33 33 LEU HD1 H 0.879 0.030 1 287 33 33 LEU CD2 C 24.934 0.300 1 288 33 33 LEU HD2 H 0.879 0.030 1 289 33 33 LEU C C 176.559 0.300 1 290 33 33 LEU HB2 H 1.684 0.030 1 291 34 34 VAL N N 123.140 0.300 1 292 34 34 VAL H H 9.257 0.030 1 293 34 34 VAL CA C 61.182 0.300 1 294 34 34 VAL HA H 4.785 0.030 1 295 34 34 VAL CB C 34.589 0.300 1 296 34 34 VAL HB H 2.087 0.030 1 297 34 34 VAL CG1 C 23.289 0.300 2 298 34 34 VAL HG1 H 0.993 0.030 1 299 34 34 VAL CG2 C 22.562 0.300 2 300 34 34 VAL HG2 H 1.120 0.030 1 301 34 34 VAL C C 174.370 0.300 1 302 35 35 ASP N N 126.353 0.300 1 303 35 35 ASP H H 9.312 0.030 1 304 35 35 ASP CA C 53.298 0.300 1 305 35 35 ASP HA H 5.229 0.030 1 306 35 35 ASP CB C 41.538 0.300 1 307 35 35 ASP HB3 H 2.352 0.030 2 308 35 35 ASP C C 176.980 0.300 1 309 35 35 ASP HB2 H 3.495 0.030 2 310 36 36 CYS N N 125.342 0.300 1 311 36 36 CYS H H 9.275 0.030 1 312 36 36 CYS CA C 57.367 0.300 1 313 36 36 CYS HA H 4.374 0.030 1 314 36 36 CYS CB C 28.369 0.300 1 315 36 36 CYS HB3 H 2.302 0.030 2 316 36 36 CYS C C 177.015 0.300 1 317 36 36 CYS HB2 H 3.100 0.030 2 318 37 37 SER N N 119.973 0.300 1 319 37 37 SER H H 9.039 0.030 1 320 37 37 SER CA C 62.787 0.300 1 321 37 37 SER HA H 3.932 0.030 1 322 37 37 SER CB C 62.982 0.300 1 323 37 37 SER HB3 H 4.335 0.030 2 324 37 37 SER C C 176.290 0.300 1 325 37 37 SER HB2 H 3.906 0.030 2 326 38 38 LYS N N 120.815 0.300 1 327 38 38 LYS H H 8.676 0.030 1 328 38 38 LYS CA C 55.123 0.300 1 329 38 38 LYS HA H 4.730 0.030 1 330 38 38 LYS CB C 32.250 0.300 1 331 38 38 LYS HB3 H 1.526 0.030 2 332 38 38 LYS CG C 24.901 0.300 1 333 38 38 LYS HG3 H 1.516 0.030 2 334 38 38 LYS CD C 28.531 0.300 1 335 38 38 LYS HD3 H 1.653 0.030 1 336 38 38 LYS CE C 42.311 0.300 1 337 38 38 LYS HE3 H 2.987 0.030 1 338 38 38 LYS C C 176.385 0.300 1 339 38 38 LYS HB2 H 2.133 0.030 2 340 38 38 LYS HD2 H 1.653 0.030 1 341 38 38 LYS HE2 H 2.987 0.030 1 342 38 38 LYS HG2 H 1.440 0.030 2 343 39 39 ALA N N 121.594 0.300 1 344 39 39 ALA H H 7.322 0.030 1 345 39 39 ALA CA C 52.127 0.300 1 346 39 39 ALA HA H 4.436 0.030 1 347 39 39 ALA CB C 21.347 0.300 1 348 39 39 ALA HB H 0.777 0.030 1 349 39 39 ALA C C 177.453 0.300 1 350 40 40 GLY N N 111.873 0.300 1 351 40 40 GLY H H 8.755 0.030 1 352 40 40 GLY CA C 45.619 0.300 1 353 40 40 GLY HA3 H 4.329 0.030 2 354 40 40 GLY C C 173.801 0.300 1 355 40 40 GLY HA2 H 3.754 0.030 2 356 41 41 SER N N 117.149 0.300 1 357 41 41 SER H H 8.524 0.030 1 358 41 41 SER CA C 56.849 0.300 1 359 41 41 SER HA H 5.010 0.030 1 360 41 41 SER CB C 63.917 0.300 1 361 41 41 SER HB3 H 3.754 0.030 2 362 41 41 SER C C 172.603 0.300 1 363 41 41 SER HB2 H 3.795 0.030 2 364 42 42 ASN N N 125.590 0.300 1 365 42 42 ASN H H 7.155 0.030 1 366 42 42 ASN CA C 50.805 0.300 1 367 42 42 ASN HA H 3.256 0.030 1 368 42 42 ASN CB C 39.354 0.300 1 369 42 42 ASN HB3 H 0.342 0.030 2 370 42 42 ASN ND2 N 113.591 0.300 1 371 42 42 ASN HD21 H 7.400 0.030 2 372 42 42 ASN HD22 H 7.067 0.030 2 373 42 42 ASN C C 170.908 0.300 1 374 42 42 ASN HB2 H 1.410 0.030 2 375 43 43 MET N N 115.129 0.300 1 376 43 43 MET H H 8.366 0.030 1 377 43 43 MET CA C 53.424 0.300 1 378 43 43 MET HA H 4.102 0.030 1 379 43 43 MET CB C 35.572 0.300 1 380 43 43 MET HB3 H 1.613 0.030 2 381 43 43 MET CG C 30.225 0.300 1 382 43 43 MET HG3 H 2.110 0.030 1 383 43 43 MET CE C 17.035 0.300 1 384 43 43 MET HE H 1.897 0.030 1 385 43 43 MET C C 173.140 0.300 1 386 43 43 MET HB2 H 1.567 0.030 2 387 43 43 MET HG2 H 2.110 0.030 1 388 44 44 LEU N N 128.038 0.300 1 389 44 44 LEU H H 8.300 0.030 1 390 44 44 LEU CA C 53.806 0.300 1 391 44 44 LEU HA H 5.331 0.030 1 392 44 44 LEU CB C 43.598 0.300 1 393 44 44 LEU HB3 H 1.254 0.030 2 394 44 44 LEU CG C 27.190 0.300 1 395 44 44 LEU HG H 1.354 0.030 1 396 44 44 LEU CD1 C 23.851 0.300 2 397 44 44 LEU HD1 H 0.904 0.030 1 398 44 44 LEU CD2 C 26.021 0.300 2 399 44 44 LEU HD2 H 0.354 0.030 1 400 44 44 LEU C C 175.236 0.300 1 401 44 44 LEU HB2 H 1.709 0.030 2 402 45 45 LEU N N 126.999 0.300 1 403 45 45 LEU H H 9.109 0.030 1 404 45 45 LEU CA C 54.800 0.300 1 405 45 45 LEU HA H 5.135 0.030 1 406 45 45 LEU CB C 45.499 0.300 1 407 45 45 LEU HB3 H 1.163 0.030 2 408 45 45 LEU CG C 28.304 0.300 1 409 45 45 LEU HG H 1.192 0.030 1 410 45 45 LEU CD1 C 26.475 0.300 2 411 45 45 LEU HD1 H 0.457 0.030 1 412 45 45 LEU CD2 C 26.162 0.300 2 413 45 45 LEU HD2 H 0.573 0.030 1 414 45 45 LEU C C 175.167 0.300 1 415 45 45 LEU HB2 H 1.290 0.030 2 416 46 46 ILE N N 118.172 0.300 1 417 46 46 ILE H H 7.966 0.030 1 418 46 46 ILE CA C 58.091 0.300 1 419 46 46 ILE HA H 5.412 0.030 1 420 46 46 ILE CB C 41.988 0.300 1 421 46 46 ILE HB H 1.803 0.030 1 422 46 46 ILE CG1 C 27.730 0.300 1 423 46 46 ILE HG13 H 1.401 0.030 2 424 46 46 ILE CG2 C 17.784 0.300 1 425 46 46 ILE HG2 H 0.914 0.030 1 426 46 46 ILE CD1 C 15.150 0.300 1 427 46 46 ILE HD1 H 0.941 0.030 1 428 46 46 ILE C C 174.748 0.300 1 429 46 46 ILE HG12 H 1.499 0.030 2 430 47 47 GLY N N 110.148 0.300 1 431 47 47 GLY H H 8.554 0.030 1 432 47 47 GLY CA C 46.136 0.300 1 433 47 47 GLY HA3 H 4.604 0.030 2 434 47 47 GLY C C 171.583 0.300 1 435 47 47 GLY HA2 H 3.933 0.030 2 436 48 48 VAL N N 120.434 0.300 1 437 48 48 VAL H H 9.048 0.030 1 438 48 48 VAL CA C 61.060 0.300 1 439 48 48 VAL HA H 5.143 0.030 1 440 48 48 VAL CB C 34.976 0.300 1 441 48 48 VAL HB H 1.967 0.030 1 442 48 48 VAL CG1 C 20.743 0.300 2 443 48 48 VAL HG1 H 0.595 0.030 1 444 48 48 VAL CG2 C 21.523 0.300 2 445 48 48 VAL HG2 H 0.683 0.030 1 446 48 48 VAL C C 175.260 0.300 1 447 49 49 HIS N N 127.718 0.300 1 448 49 49 HIS H H 9.556 0.030 1 449 49 49 HIS CA C 55.342 0.300 1 450 49 49 HIS HA H 4.987 0.030 1 451 49 49 HIS CB C 34.476 0.300 1 452 49 49 HIS HB3 H 2.819 0.030 2 453 49 49 HIS CD2 C 119.574 0.300 1 454 49 49 HIS HD2 H 6.792 0.030 1 455 49 49 HIS CE1 C 136.454 0.300 1 456 49 49 HIS HE1 H 8.155 0.030 1 457 49 49 HIS C C 173.822 0.300 1 458 49 49 HIS HB2 H 2.972 0.030 2 459 50 50 GLY N N 115.577 0.300 1 460 50 50 GLY H H 8.192 0.030 1 461 50 50 GLY CA C 44.693 0.300 1 462 50 50 GLY HA3 H 3.247 0.030 2 463 50 50 GLY C C 171.437 0.300 1 464 50 50 GLY HA2 H 3.722 0.030 2 465 51 51 PRO CA C 64.376 0.300 1 466 51 51 PRO HA H 4.104 0.030 1 467 51 51 PRO CB C 32.141 0.300 1 468 51 51 PRO HB3 H 2.211 0.030 2 469 51 51 PRO CG C 27.138 0.300 1 470 51 51 PRO HG3 H 1.829 0.030 2 471 51 51 PRO CD C 49.664 0.300 1 472 51 51 PRO HD3 H 2.738 0.030 2 473 51 51 PRO C C 177.607 0.300 1 474 51 51 PRO HB2 H 1.919 0.030 2 475 51 51 PRO HD2 H 3.031 0.030 2 476 51 51 PRO HG2 H 1.880 0.030 2 477 52 52 THR N N 109.088 0.300 1 478 52 52 THR H H 8.447 0.030 1 479 52 52 THR CA C 62.861 0.300 1 480 52 52 THR HA H 4.424 0.030 1 481 52 52 THR CB C 70.329 0.300 1 482 52 52 THR HB H 4.217 0.030 1 483 52 52 THR CG2 C 22.011 0.300 1 484 52 52 THR HG2 H 1.176 0.030 1 485 52 52 THR C C 174.926 0.300 1 486 53 53 THR N N 118.915 0.300 1 487 53 53 THR H H 7.983 0.030 1 488 53 53 THR CA C 59.878 0.300 1 489 53 53 THR HA H 4.751 0.030 1 490 53 53 THR CB C 71.034 0.300 1 491 53 53 THR HB H 4.065 0.030 1 492 53 53 THR CG2 C 21.442 0.300 1 493 53 53 THR HG2 H 1.318 0.030 1 494 53 53 THR C C 172.019 0.300 1 495 54 54 PRO CA C 62.614 0.300 1 496 54 54 PRO HA H 4.629 0.030 1 497 54 54 PRO CB C 32.845 0.300 1 498 54 54 PRO HB3 H 1.546 0.030 2 499 54 54 PRO CG C 27.671 0.300 1 500 54 54 PRO HG3 H 1.255 0.030 2 501 54 54 PRO CD C 51.828 0.300 1 502 54 54 PRO HD3 H 4.009 0.030 2 503 54 54 PRO C C 177.751 0.300 1 504 54 54 PRO HB2 H 2.641 0.030 2 505 54 54 PRO HD2 H 3.490 0.030 2 506 54 54 PRO HG2 H 1.882 0.030 2 507 55 55 CYS N N 121.538 0.300 1 508 55 55 CYS H H 8.938 0.030 1 509 55 55 CYS CA C 60.342 0.300 1 510 55 55 CYS HA H 4.563 0.030 1 511 55 55 CYS CB C 27.534 0.300 1 512 55 55 CYS HB3 H 2.947 0.030 1 513 55 55 CYS C C 174.437 0.300 1 514 55 55 CYS HB2 H 2.947 0.030 1 515 56 56 GLU N N 124.530 0.300 1 516 56 56 GLU H H 8.450 0.030 1 517 56 56 GLU CA C 59.363 0.300 1 518 56 56 GLU HA H 4.471 0.030 1 519 56 56 GLU CB C 31.217 0.300 1 520 56 56 GLU HB3 H 2.155 0.030 2 521 56 56 GLU CG C 36.558 0.300 1 522 56 56 GLU HG3 H 2.445 0.030 2 523 56 56 GLU C C 176.847 0.300 1 524 56 56 GLU HB2 H 2.090 0.030 2 525 56 56 GLU HG2 H 2.327 0.030 2 526 57 57 GLU N N 114.661 0.300 1 527 57 57 GLU H H 7.478 0.030 1 528 57 57 GLU CA C 55.551 0.300 1 529 57 57 GLU HA H 5.414 0.030 1 530 57 57 GLU CB C 34.084 0.300 1 531 57 57 GLU HB3 H 2.078 0.030 2 532 57 57 GLU CG C 36.547 0.300 1 533 57 57 GLU HG3 H 2.155 0.030 1 534 57 57 GLU C C 174.400 0.300 1 535 57 57 GLU HB2 H 2.004 0.030 2 536 57 57 GLU HG2 H 2.155 0.030 1 537 58 58 VAL N N 123.611 0.300 1 538 58 58 VAL H H 8.605 0.030 1 539 58 58 VAL CA C 62.048 0.300 1 540 58 58 VAL HA H 4.941 0.030 1 541 58 58 VAL CB C 35.700 0.300 1 542 58 58 VAL HB H 2.164 0.030 1 543 58 58 VAL CG1 C 20.800 0.300 2 544 58 58 VAL HG1 H 0.968 0.030 1 545 58 58 VAL CG2 C 22.297 0.300 2 546 58 58 VAL HG2 H 1.139 0.030 1 547 58 58 VAL C C 174.426 0.300 1 548 59 59 SER N N 121.592 0.300 1 549 59 59 SER H H 9.635 0.030 1 550 59 59 SER CA C 57.012 0.300 1 551 59 59 SER HA H 5.526 0.030 1 552 59 59 SER CB C 65.896 0.300 1 553 59 59 SER HB3 H 3.859 0.030 1 554 59 59 SER C C 172.465 0.300 1 555 59 59 SER HB2 H 3.859 0.030 1 556 60 60 MET N N 122.508 0.300 1 557 60 60 MET H H 9.435 0.030 1 558 60 60 MET CA C 54.541 0.300 1 559 60 60 MET HA H 5.352 0.030 1 560 60 60 MET CB C 37.420 0.300 1 561 60 60 MET HB3 H 2.149 0.030 2 562 60 60 MET CG C 31.837 0.300 1 563 60 60 MET HG3 H 2.474 0.030 1 564 60 60 MET CE C 18.073 0.300 1 565 60 60 MET HE H 2.122 0.030 1 566 60 60 MET C C 174.616 0.300 1 567 60 60 MET HB2 H 1.981 0.030 2 568 60 60 MET HG2 H 2.474 0.030 1 569 61 61 LYS N N 125.580 0.300 1 570 61 61 LYS H H 8.963 0.030 1 571 61 61 LYS CA C 54.688 0.300 1 572 61 61 LYS HA H 5.396 0.030 1 573 61 61 LYS CB C 36.412 0.300 1 574 61 61 LYS HB3 H 1.959 0.030 2 575 61 61 LYS CG C 25.288 0.300 1 576 61 61 LYS HG3 H 1.502 0.030 2 577 61 61 LYS CD C 29.366 0.300 1 578 61 61 LYS HD3 H 1.732 0.030 2 579 61 61 LYS CE C 42.228 0.300 1 580 61 61 LYS HE3 H 2.918 0.030 1 581 61 61 LYS C C 175.548 0.300 1 582 61 61 LYS HB2 H 1.799 0.030 2 583 61 61 LYS HD2 H 1.654 0.030 2 584 61 61 LYS HE2 H 2.918 0.030 1 585 61 61 LYS HG2 H 1.374 0.030 2 586 62 62 HIS N N 125.822 0.300 1 587 62 62 HIS H H 8.967 0.030 1 588 62 62 HIS CA C 55.674 0.300 1 589 62 62 HIS HA H 4.621 0.030 1 590 62 62 HIS CB C 29.732 0.300 1 591 62 62 HIS HB3 H 3.318 0.030 2 592 62 62 HIS CD2 C 128.237 0.300 1 593 62 62 HIS HD2 H 6.087 0.030 1 594 62 62 HIS CE1 C 137.962 0.300 1 595 62 62 HIS HE1 H 7.742 0.030 1 596 62 62 HIS C C 175.912 0.300 1 597 62 62 HIS HB2 H 3.207 0.030 2 598 63 63 VAL N N 124.131 0.300 1 599 63 63 VAL H H 8.633 0.030 1 600 63 63 VAL CA C 61.288 0.300 1 601 63 63 VAL HA H 4.299 0.030 1 602 63 63 VAL CB C 30.964 0.300 1 603 63 63 VAL HB H 2.315 0.030 1 604 63 63 VAL CG1 C 21.797 0.300 2 605 63 63 VAL HG1 H 0.856 0.030 1 606 63 63 VAL CG2 C 19.130 0.300 2 607 63 63 VAL HG2 H 0.693 0.030 1 608 63 63 VAL C C 175.339 0.300 1 609 64 64 GLY N N 108.087 0.300 1 610 64 64 GLY H H 5.406 0.030 1 611 64 64 GLY CA C 44.979 0.300 1 612 64 64 GLY HA3 H 3.118 0.030 2 613 64 64 GLY C C 174.125 0.300 1 614 64 64 GLY HA2 H 4.287 0.030 2 615 65 65 ASN N N 118.292 0.300 1 616 65 65 ASN H H 9.260 0.030 1 617 65 65 ASN CA C 54.643 0.300 1 618 65 65 ASN HA H 4.401 0.030 1 619 65 65 ASN CB C 37.695 0.300 1 620 65 65 ASN HB3 H 2.646 0.030 2 621 65 65 ASN ND2 N 113.428 0.300 1 622 65 65 ASN HD21 H 7.550 0.030 2 623 65 65 ASN HD22 H 6.903 0.030 2 624 65 65 ASN C C 174.079 0.300 1 625 65 65 ASN HB2 H 3.016 0.030 2 626 66 66 GLN N N 111.325 0.300 1 627 66 66 GLN H H 10.512 0.030 1 628 66 66 GLN CA C 57.009 0.300 1 629 66 66 GLN HA H 3.713 0.030 1 630 66 66 GLN CB C 24.986 0.300 1 631 66 66 GLN HB3 H 2.373 0.030 2 632 66 66 GLN CG C 33.302 0.300 1 633 66 66 GLN HG3 H 2.402 0.030 2 634 66 66 GLN NE2 N 112.277 0.300 1 635 66 66 GLN HE21 H 7.260 0.030 2 636 66 66 GLN HE22 H 7.600 0.030 2 637 66 66 GLN C C 173.896 0.300 1 638 66 66 GLN HB2 H 2.080 0.030 2 639 66 66 GLN HG2 H 2.582 0.030 2 640 67 67 GLN N N 115.692 0.300 1 641 67 67 GLN H H 7.492 0.030 1 642 67 67 GLN CA C 54.496 0.300 1 643 67 67 GLN HA H 5.400 0.030 1 644 67 67 GLN CB C 29.896 0.300 1 645 67 67 GLN HB3 H 1.839 0.030 2 646 67 67 GLN CG C 34.560 0.300 1 647 67 67 GLN HG3 H 2.451 0.030 2 648 67 67 GLN NE2 N 110.827 0.300 1 649 67 67 GLN HE21 H 6.749 0.030 2 650 67 67 GLN HE22 H 7.275 0.030 2 651 67 67 GLN C C 175.043 0.300 1 652 67 67 GLN HB2 H 2.129 0.030 2 653 67 67 GLN HG2 H 2.101 0.030 2 654 68 68 TYR N N 121.249 0.300 1 655 68 68 TYR H H 9.573 0.030 1 656 68 68 TYR CA C 56.443 0.300 1 657 68 68 TYR HA H 5.417 0.030 1 658 68 68 TYR CB C 41.249 0.300 1 659 68 68 TYR HB3 H 2.513 0.030 2 660 68 68 TYR CD1 C 133.448 0.300 1 661 68 68 TYR HD1 H 7.002 0.030 1 662 68 68 TYR CD2 C 133.448 0.300 1 663 68 68 TYR HD2 H 7.002 0.030 1 664 68 68 TYR CE1 C 118.034 0.300 1 665 68 68 TYR HE1 H 6.886 0.030 1 666 68 68 TYR CE2 C 118.034 0.300 1 667 68 68 TYR HE2 H 6.886 0.030 1 668 68 68 TYR C C 174.846 0.300 1 669 68 68 TYR HB2 H 2.730 0.030 2 670 69 69 ASN N N 122.429 0.300 1 671 69 69 ASN H H 9.354 0.030 1 672 69 69 ASN CA C 52.454 0.300 1 673 69 69 ASN HA H 5.260 0.030 1 674 69 69 ASN CB C 40.922 0.300 1 675 69 69 ASN HB3 H 2.504 0.030 2 676 69 69 ASN ND2 N 110.233 0.300 1 677 69 69 ASN HD21 H 7.118 0.030 2 678 69 69 ASN HD22 H 6.613 0.030 2 679 69 69 ASN C C 174.835 0.300 1 680 69 69 ASN HB2 H 2.759 0.030 2 681 70 70 VAL N N 131.599 0.300 1 682 70 70 VAL H H 9.157 0.030 1 683 70 70 VAL CA C 60.900 0.300 1 684 70 70 VAL HA H 4.910 0.030 1 685 70 70 VAL CB C 31.882 0.300 1 686 70 70 VAL HB H 0.189 0.030 1 687 70 70 VAL CG1 C 22.034 0.300 2 688 70 70 VAL HG1 H 0.672 0.030 1 689 70 70 VAL CG2 C 20.903 0.300 2 690 70 70 VAL HG2 H 0.560 0.030 1 691 70 70 VAL C C 174.368 0.300 1 692 71 71 THR N N 119.213 0.300 1 693 71 71 THR H H 8.996 0.030 1 694 71 71 THR CA C 59.796 0.300 1 695 71 71 THR HA H 5.614 0.030 1 696 71 71 THR CB C 72.339 0.300 1 697 71 71 THR HB H 3.825 0.030 1 698 71 71 THR CG2 C 21.831 0.300 1 699 71 71 THR HG2 H 1.071 0.030 1 700 71 71 THR C C 173.260 0.300 1 701 72 72 TYR N N 121.105 0.300 1 702 72 72 TYR H H 9.200 0.030 1 703 72 72 TYR CA C 56.112 0.300 1 704 72 72 TYR HA H 5.600 0.030 1 705 72 72 TYR CB C 41.878 0.300 1 706 72 72 TYR HB3 H 2.976 0.030 2 707 72 72 TYR CD1 C 132.885 0.300 1 708 72 72 TYR HD1 H 6.697 0.030 1 709 72 72 TYR CD2 C 132.885 0.300 1 710 72 72 TYR HD2 H 6.697 0.030 1 711 72 72 TYR CE1 C 116.730 0.300 1 712 72 72 TYR HE1 H 6.283 0.030 1 713 72 72 TYR CE2 C 116.730 0.300 1 714 72 72 TYR HE2 H 6.283 0.030 1 715 72 72 TYR C C 173.176 0.300 1 716 72 72 TYR HB2 H 3.262 0.030 2 717 73 73 VAL N N 118.799 0.300 1 718 73 73 VAL H H 8.214 0.030 1 719 73 73 VAL CA C 61.111 0.300 1 720 73 73 VAL HA H 4.514 0.030 1 721 73 73 VAL CB C 35.729 0.300 1 722 73 73 VAL HB H 1.915 0.030 1 723 73 73 VAL CG1 C 20.663 0.300 2 724 73 73 VAL HG1 H 0.827 0.030 1 725 73 73 VAL CG2 C 21.017 0.300 2 726 73 73 VAL HG2 H 0.827 0.030 1 727 73 73 VAL C C 175.529 0.300 1 728 74 74 VAL N N 121.061 0.300 1 729 74 74 VAL H H 8.947 0.030 1 730 74 74 VAL CA C 59.858 0.300 1 731 74 74 VAL HA H 4.785 0.030 1 732 74 74 VAL CB C 32.795 0.300 1 733 74 74 VAL HB H 2.311 0.030 1 734 74 74 VAL CG1 C 21.785 0.300 2 735 74 74 VAL HG1 H 0.470 0.030 1 736 74 74 VAL CG2 C 19.163 0.300 2 737 74 74 VAL HG2 H 0.614 0.030 1 738 74 74 VAL C C 176.022 0.300 1 739 75 75 LYS N N 120.273 0.300 1 740 75 75 LYS H H 9.404 0.030 1 741 75 75 LYS CA C 55.705 0.300 1 742 75 75 LYS HA H 4.653 0.030 1 743 75 75 LYS CB C 34.767 0.300 1 744 75 75 LYS HB3 H 1.788 0.030 2 745 75 75 LYS CG C 24.858 0.300 1 746 75 75 LYS HG3 H 1.576 0.030 2 747 75 75 LYS CD C 28.348 0.300 1 748 75 75 LYS HD3 H 1.739 0.030 1 749 75 75 LYS CE C 41.745 0.300 1 750 75 75 LYS HE3 H 3.023 0.030 1 751 75 75 LYS C C 175.025 0.300 1 752 75 75 LYS HB2 H 2.068 0.030 2 753 75 75 LYS HD2 H 1.739 0.030 1 754 75 75 LYS HE2 H 3.023 0.030 1 755 75 75 LYS HG2 H 1.438 0.030 2 756 76 76 GLU N N 117.540 0.300 1 757 76 76 GLU H H 7.224 0.030 1 758 76 76 GLU CA C 54.893 0.300 1 759 76 76 GLU HA H 4.747 0.030 1 760 76 76 GLU CB C 33.199 0.300 1 761 76 76 GLU HB3 H 1.995 0.030 1 762 76 76 GLU CG C 36.005 0.300 1 763 76 76 GLU HG3 H 2.502 0.030 2 764 76 76 GLU C C 175.664 0.300 1 765 76 76 GLU HB2 H 1.995 0.030 1 766 76 76 GLU HG2 H 2.425 0.030 2 767 77 77 ARG N N 125.564 0.300 1 768 77 77 ARG H H 8.906 0.030 1 769 77 77 ARG CA C 56.610 0.300 1 770 77 77 ARG HA H 4.234 0.030 1 771 77 77 ARG CB C 31.036 0.300 1 772 77 77 ARG HB3 H 1.893 0.030 2 773 77 77 ARG CG C 26.954 0.300 1 774 77 77 ARG HG3 H 1.714 0.030 2 775 77 77 ARG CD C 43.738 0.300 1 776 77 77 ARG HD3 H 3.336 0.030 2 777 77 77 ARG NE N 85.507 0.300 1 778 77 77 ARG HE H 7.612 0.030 1 779 77 77 ARG C C 174.779 0.300 1 780 77 77 ARG HB2 H 1.845 0.030 2 781 77 77 ARG HD2 H 3.257 0.030 2 782 77 77 ARG HG2 H 1.574 0.030 2 783 78 78 GLY N N 108.773 0.300 1 784 78 78 GLY H H 8.928 0.030 1 785 78 78 GLY CA C 44.418 0.300 1 786 78 78 GLY HA3 H 3.770 0.030 2 787 78 78 GLY C C 171.452 0.300 1 788 78 78 GLY HA2 H 4.467 0.030 2 789 79 79 ASP N N 120.109 0.300 1 790 79 79 ASP H H 8.070 0.030 1 791 79 79 ASP CA C 54.204 0.300 1 792 79 79 ASP HA H 5.344 0.030 1 793 79 79 ASP CB C 42.148 0.300 1 794 79 79 ASP HB3 H 2.557 0.030 2 795 79 79 ASP C C 175.474 0.300 1 796 79 79 ASP HB2 H 2.430 0.030 2 797 80 80 TYR N N 121.969 0.300 1 798 80 80 TYR H H 9.412 0.030 1 799 80 80 TYR CA C 56.872 0.300 1 800 80 80 TYR HA H 4.821 0.030 1 801 80 80 TYR CB C 41.557 0.300 1 802 80 80 TYR HB3 H 2.341 0.030 2 803 80 80 TYR CD1 C 133.012 0.300 1 804 80 80 TYR HD1 H 6.898 0.030 1 805 80 80 TYR CD2 C 133.012 0.300 1 806 80 80 TYR HD2 H 6.898 0.030 1 807 80 80 TYR CE1 C 117.853 0.300 1 808 80 80 TYR HE1 H 6.722 0.030 1 809 80 80 TYR CE2 C 117.853 0.300 1 810 80 80 TYR HE2 H 6.722 0.030 1 811 80 80 TYR C C 175.552 0.300 1 812 80 80 TYR HB2 H 2.751 0.030 2 813 81 81 VAL N N 121.669 0.300 1 814 81 81 VAL H H 8.688 0.030 1 815 81 81 VAL CA C 61.217 0.300 1 816 81 81 VAL HA H 4.606 0.030 1 817 81 81 VAL CB C 33.990 0.300 1 818 81 81 VAL HB H 1.774 0.030 1 819 81 81 VAL CG1 C 21.971 0.300 2 820 81 81 VAL HG1 H 0.717 0.030 1 821 81 81 VAL CG2 C 21.112 0.300 2 822 81 81 VAL HG2 H 0.773 0.030 1 823 81 81 VAL C C 173.568 0.300 1 824 82 82 LEU N N 129.806 0.300 1 825 82 82 LEU H H 8.873 0.030 1 826 82 82 LEU CA C 53.321 0.300 1 827 82 82 LEU HA H 5.150 0.030 1 828 82 82 LEU CB C 44.594 0.300 1 829 82 82 LEU HB3 H 1.582 0.030 2 830 82 82 LEU CG C 28.238 0.300 1 831 82 82 LEU HG H 1.416 0.030 1 832 82 82 LEU CD1 C 24.187 0.300 2 833 82 82 LEU HD1 H 0.567 0.030 1 834 82 82 LEU CD2 C 26.347 0.300 2 835 82 82 LEU HD2 H 0.290 0.030 1 836 82 82 LEU C C 174.427 0.300 1 837 82 82 LEU HB2 H 1.254 0.030 2 838 83 83 ALA N N 128.482 0.300 1 839 83 83 ALA H H 9.294 0.030 1 840 83 83 ALA CA C 50.133 0.300 1 841 83 83 ALA HA H 5.081 0.030 1 842 83 83 ALA CB C 21.500 0.300 1 843 83 83 ALA HB H 1.177 0.030 1 844 83 83 ALA C C 174.991 0.300 1 845 84 84 VAL N N 121.691 0.300 1 846 84 84 VAL H H 9.222 0.030 1 847 84 84 VAL CA C 61.324 0.300 1 848 84 84 VAL HA H 4.785 0.030 1 849 84 84 VAL CB C 34.116 0.300 1 850 84 84 VAL HB H 2.106 0.030 1 851 84 84 VAL CG1 C 22.875 0.300 2 852 84 84 VAL HG1 H 1.014 0.030 1 853 84 84 VAL CG2 C 20.430 0.300 2 854 84 84 VAL HG2 H 1.029 0.030 1 855 84 84 VAL C C 174.156 0.300 1 856 85 85 LYS N N 124.020 0.300 1 857 85 85 LYS H H 9.193 0.030 1 858 85 85 LYS CA C 54.222 0.300 1 859 85 85 LYS HA H 4.958 0.030 1 860 85 85 LYS CB C 34.814 0.300 1 861 85 85 LYS HB3 H 1.388 0.030 2 862 85 85 LYS CG C 24.044 0.300 1 863 85 85 LYS HG3 H 0.912 0.030 2 864 85 85 LYS CD C 28.602 0.300 1 865 85 85 LYS HD3 H 0.802 0.030 2 866 85 85 LYS CE C 40.644 0.300 1 867 85 85 LYS HE3 H 1.872 0.030 2 868 85 85 LYS C C 173.704 0.300 1 869 85 85 LYS HB2 H 1.314 0.030 2 870 85 85 LYS HD2 H 0.979 0.030 2 871 85 85 LYS HE2 H 1.580 0.030 2 872 85 85 LYS HG2 H 0.236 0.030 2 873 86 86 TRP N N 123.429 0.300 1 874 86 86 TRP H H 8.623 0.030 1 875 86 86 TRP CA C 53.803 0.300 1 876 86 86 TRP HA H 5.583 0.030 1 877 86 86 TRP CB C 32.084 0.300 1 878 86 86 TRP HB3 H 3.158 0.030 2 879 86 86 TRP CD1 C 124.749 0.300 1 880 86 86 TRP HD1 H 6.664 0.030 1 881 86 86 TRP NE1 N 128.206 0.300 1 882 86 86 TRP HE1 H 9.473 0.030 1 883 86 86 TRP CE3 C 120.776 0.300 1 884 86 86 TRP HE3 H 7.279 0.030 1 885 86 86 TRP CZ2 C 114.504 0.300 1 886 86 86 TRP HZ2 H 7.235 0.030 1 887 86 86 TRP CZ3 C 123.404 0.300 1 888 86 86 TRP HZ3 H 6.964 0.030 1 889 86 86 TRP CH2 C 125.213 0.300 1 890 86 86 TRP HH2 H 7.364 0.030 1 891 86 86 TRP C C 176.916 0.300 1 892 86 86 TRP HB2 H 2.617 0.030 2 893 87 87 GLY N N 116.722 0.300 1 894 87 87 GLY H H 8.782 0.030 1 895 87 87 GLY CA C 46.432 0.300 1 896 87 87 GLY HA3 H 3.152 0.030 2 897 87 87 GLY C C 173.838 0.300 1 898 87 87 GLY HA2 H 3.732 0.030 2 899 88 88 GLU N N 122.405 0.300 1 900 88 88 GLU H H 8.592 0.030 1 901 88 88 GLU CA C 56.004 0.300 1 902 88 88 GLU HA H 4.057 0.030 1 903 88 88 GLU CB C 29.764 0.300 1 904 88 88 GLU HB3 H 2.254 0.030 2 905 88 88 GLU CG C 35.728 0.300 1 906 88 88 GLU HG3 H 2.299 0.030 2 907 88 88 GLU C C 176.465 0.300 1 908 88 88 GLU HB2 H 1.724 0.030 2 909 88 88 GLU HG2 H 2.131 0.030 2 910 89 89 GLU N N 117.358 0.300 1 911 89 89 GLU H H 7.226 0.030 1 912 89 89 GLU CA C 54.921 0.300 1 913 89 89 GLU HA H 4.580 0.030 1 914 89 89 GLU CB C 33.160 0.300 1 915 89 89 GLU HB3 H 1.908 0.030 2 916 89 89 GLU CG C 36.502 0.300 1 917 89 89 GLU HG3 H 2.321 0.030 2 918 89 89 GLU C C 175.674 0.300 1 919 89 89 GLU HB2 H 2.029 0.030 2 920 89 89 GLU HG2 H 2.244 0.030 2 921 90 90 HIS N N 122.210 0.300 1 922 90 90 HIS H H 8.603 0.030 1 923 90 90 HIS CA C 58.321 0.300 1 924 90 90 HIS HA H 4.343 0.030 1 925 90 90 HIS CB C 32.786 0.300 1 926 90 90 HIS HB3 H 3.179 0.030 2 927 90 90 HIS CD2 C 117.982 0.300 1 928 90 90 HIS HD2 H 7.103 0.030 1 929 90 90 HIS CE1 C 136.923 0.300 1 930 90 90 HIS HE1 H 7.344 0.030 1 931 90 90 HIS C C 177.001 0.300 1 932 90 90 HIS HB2 H 2.794 0.030 2 933 91 91 ILE N N 117.760 0.300 1 934 91 91 ILE H H 8.289 0.030 1 935 91 91 ILE CA C 61.019 0.300 1 936 91 91 ILE HA H 4.482 0.030 1 937 91 91 ILE CB C 35.655 0.300 1 938 91 91 ILE HB H 2.080 0.030 1 939 91 91 ILE CG1 C 24.708 0.300 1 940 91 91 ILE HG13 H 1.261 0.030 2 941 91 91 ILE CG2 C 17.818 0.300 1 942 91 91 ILE HG2 H 0.951 0.030 1 943 91 91 ILE CD1 C 15.055 0.300 1 944 91 91 ILE HD1 H 0.918 0.030 1 945 91 91 ILE C C 173.231 0.300 1 946 91 91 ILE HG12 H 1.564 0.030 2 947 92 92 PRO CA C 65.378 0.300 1 948 92 92 PRO HA H 4.207 0.030 1 949 92 92 PRO CB C 31.301 0.300 1 950 92 92 PRO HB3 H 1.932 0.030 2 951 92 92 PRO CG C 28.565 0.300 1 952 92 92 PRO HG3 H 1.925 0.030 2 953 92 92 PRO CD C 50.798 0.300 1 954 92 92 PRO HD3 H 3.566 0.030 2 955 92 92 PRO C C 177.559 0.300 1 956 92 92 PRO HB2 H 2.317 0.030 2 957 92 92 PRO HD2 H 4.284 0.030 2 958 92 92 PRO HG2 H 2.287 0.030 2 959 93 93 GLY N N 115.174 0.300 1 960 93 93 GLY H H 8.291 0.030 1 961 93 93 GLY CA C 44.729 0.300 1 962 93 93 GLY HA3 H 3.122 0.030 2 963 93 93 GLY C C 171.695 0.300 1 964 93 93 GLY HA2 H 4.116 0.030 2 965 94 94 SER N N 112.948 0.300 1 966 94 94 SER H H 7.612 0.030 1 967 94 94 SER CA C 54.585 0.300 1 968 94 94 SER HA H 4.002 0.030 1 969 94 94 SER CB C 62.348 0.300 1 970 94 94 SER HB3 H 3.635 0.030 2 971 94 94 SER C C 174.321 0.300 1 972 94 94 SER HB2 H 4.375 0.030 2 973 95 95 PRO CA C 62.338 0.300 1 974 95 95 PRO HA H 5.296 0.030 1 975 95 95 PRO CB C 33.730 0.300 1 976 95 95 PRO HB3 H 1.817 0.030 2 977 95 95 PRO CG C 24.673 0.300 1 978 95 95 PRO HG3 H 1.778 0.030 2 979 95 95 PRO CD C 49.737 0.300 1 980 95 95 PRO HD3 H 3.143 0.030 2 981 95 95 PRO C C 175.728 0.300 1 982 95 95 PRO HB2 H 1.668 0.030 2 983 95 95 PRO HD2 H 2.057 0.030 2 984 95 95 PRO HG2 H 1.618 0.030 2 985 96 96 PHE N N 124.415 0.300 1 986 96 96 PHE H H 9.643 0.030 1 987 96 96 PHE CA C 57.405 0.300 1 988 96 96 PHE HA H 4.474 0.030 1 989 96 96 PHE CB C 40.160 0.300 1 990 96 96 PHE HB3 H 3.260 0.030 2 991 96 96 PHE CD1 C 132.622 0.300 1 992 96 96 PHE HD1 H 7.154 0.030 1 993 96 96 PHE CD2 C 132.622 0.300 1 994 96 96 PHE HD2 H 7.154 0.030 1 995 96 96 PHE CE1 C 130.091 0.300 1 996 96 96 PHE HE1 H 7.000 0.030 1 997 96 96 PHE CE2 C 130.091 0.300 1 998 96 96 PHE HE2 H 7.000 0.030 1 999 96 96 PHE CZ C 130.014 0.300 1 1000 96 96 PHE HZ H 7.117 0.030 1 1001 96 96 PHE C C 175.736 0.300 1 1002 96 96 PHE HB2 H 2.817 0.030 2 1003 97 97 HIS N N 121.364 0.300 1 1004 97 97 HIS H H 8.898 0.030 1 1005 97 97 HIS CA C 55.214 0.300 1 1006 97 97 HIS HA H 5.124 0.030 1 1007 97 97 HIS CB C 29.981 0.300 1 1008 97 97 HIS HB3 H 3.067 0.030 2 1009 97 97 HIS CD2 C 119.296 0.300 1 1010 97 97 HIS HD2 H 7.123 0.030 1 1011 97 97 HIS CE1 C 138.060 0.300 1 1012 97 97 HIS HE1 H 7.394 0.030 1 1013 97 97 HIS C C 173.895 0.300 1 1014 97 97 HIS HB2 H 3.226 0.030 2 1015 98 98 VAL N N 127.912 0.300 1 1016 98 98 VAL H H 8.582 0.030 1 1017 98 98 VAL CA C 61.467 0.300 1 1018 98 98 VAL HA H 4.096 0.030 1 1019 98 98 VAL CB C 35.455 0.300 1 1020 98 98 VAL HB H 1.588 0.030 1 1021 98 98 VAL CG1 C 20.526 0.300 2 1022 98 98 VAL HG1 H 0.630 0.030 1 1023 98 98 VAL CG2 C 21.182 0.300 2 1024 98 98 VAL HG2 H 0.574 0.030 1 1025 98 98 VAL C C 174.874 0.300 1 1026 99 99 THR N N 123.090 0.300 1 1027 99 99 THR H H 8.117 0.030 1 1028 99 99 THR CA C 62.031 0.300 1 1029 99 99 THR HA H 4.852 0.030 1 1030 99 99 THR CB C 70.661 0.300 1 1031 99 99 THR HB H 3.961 0.030 1 1032 99 99 THR CG2 C 21.497 0.300 1 1033 99 99 THR HG2 H 1.168 0.030 1 1034 99 99 THR C C 173.264 0.300 1 1035 100 100 VAL N N 129.827 0.300 1 1036 100 100 VAL H H 8.812 0.030 1 1037 100 100 VAL CA C 58.577 0.300 1 1038 100 100 VAL HA H 5.053 0.030 1 1039 100 100 VAL CB C 33.365 0.300 1 1040 100 100 VAL HB H 2.556 0.030 1 1041 100 100 VAL CG1 C 21.263 0.300 2 1042 100 100 VAL HG1 H 0.966 0.030 1 1043 100 100 VAL CG2 C 22.738 0.300 2 1044 100 100 VAL HG2 H 0.763 0.030 1 1045 100 100 VAL C C 174.927 0.300 1 1046 101 101 PRO CA C 64.654 0.300 1 1047 101 101 PRO HA H 4.382 0.030 1 1048 101 101 PRO CB C 32.775 0.300 1 1049 101 101 PRO HB3 H 2.095 0.030 2 1050 101 101 PRO CG C 26.956 0.300 1 1051 101 101 PRO HG3 H 2.043 0.030 2 1052 101 101 PRO CD C 51.331 0.300 1 1053 101 101 PRO HD3 H 3.737 0.030 2 1054 101 101 PRO HB2 H 2.262 0.030 2 1055 101 101 PRO HD2 H 4.128 0.030 2 1056 101 101 PRO HG2 H 2.187 0.030 2 stop_ save_