data_10142 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the N-terminal extended 20th Filamin domain from human Filamin-B ; _BMRB_accession_number 10142 _BMRB_flat_file_name bmr10142.str _Entry_type new _Submission_date 2007-12-04 _Accession_date 2007-12-05 _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" 556 "13C chemical shifts" 427 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-12-10 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the N-terminal extended 20th 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 'Not known' _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 106 _Mol_residue_sequence ; GSSGSSGRVKESITRTSRAP SVATVGSICDLNLKIPEINS SDMSAHVTSPSGRVTEAEIV PMGKNSHCVRFVPQEMGVHT VSVKYRGQHVTGSPFQFTVG PLGEGG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ARG 9 VAL 10 LYS 11 GLU 12 SER 13 ILE 14 THR 15 ARG 16 THR 17 SER 18 ARG 19 ALA 20 PRO 21 SER 22 VAL 23 ALA 24 THR 25 VAL 26 GLY 27 SER 28 ILE 29 CYS 30 ASP 31 LEU 32 ASN 33 LEU 34 LYS 35 ILE 36 PRO 37 GLU 38 ILE 39 ASN 40 SER 41 SER 42 ASP 43 MET 44 SER 45 ALA 46 HIS 47 VAL 48 THR 49 SER 50 PRO 51 SER 52 GLY 53 ARG 54 VAL 55 THR 56 GLU 57 ALA 58 GLU 59 ILE 60 VAL 61 PRO 62 MET 63 GLY 64 LYS 65 ASN 66 SER 67 HIS 68 CYS 69 VAL 70 ARG 71 PHE 72 VAL 73 PRO 74 GLN 75 GLU 76 MET 77 GLY 78 VAL 79 HIS 80 THR 81 VAL 82 SER 83 VAL 84 LYS 85 TYR 86 ARG 87 GLY 88 GLN 89 HIS 90 VAL 91 THR 92 GLY 93 SER 94 PRO 95 PHE 96 GLN 97 PHE 98 THR 99 VAL 100 GLY 101 PRO 102 LEU 103 GLY 104 GLU 105 GLY 106 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 2E9I "Solution Structure Of The N-Terminal Extended 20th Filamin Domain From Human Filamin-B" 100.00 106 100.00 100.00 1.43e-68 GB AAL68442 "filamin B [Homo sapiens]" 87.74 133 100.00 100.00 5.92e-59 GB AAL68443 "filamin B variant 1 [Homo sapiens]" 61.32 92 98.46 100.00 6.44e-38 REF XP_006040270 "PREDICTED: filamin-B-like isoform X1 [Bubalus bubalis]" 66.04 179 97.14 100.00 1.91e-39 REF XP_006040272 "PREDICTED: filamin-B-like [Bubalus bubalis]" 66.04 254 97.14 100.00 1.18e-38 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 P060515-02 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 1.53 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 0.9747 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 7 7 GLY CA C 45.415 0.300 1 2 7 7 GLY HA3 H 3.972 0.030 1 3 7 7 GLY C C 174.102 0.300 1 4 7 7 GLY HA2 H 3.972 0.030 1 5 8 8 ARG N N 120.724 0.300 1 6 8 8 ARG H H 8.124 0.030 1 7 8 8 ARG CA C 56.123 0.300 1 8 8 8 ARG HA H 4.363 0.030 1 9 8 8 ARG CB C 30.881 0.300 1 10 8 8 ARG HB3 H 1.817 0.030 2 11 8 8 ARG CG C 26.969 0.300 1 12 8 8 ARG HG3 H 1.601 0.030 1 13 8 8 ARG CD C 43.361 0.300 1 14 8 8 ARG HD3 H 3.194 0.030 1 15 8 8 ARG C C 176.487 0.300 1 16 8 8 ARG HB2 H 1.728 0.030 2 17 8 8 ARG HD2 H 3.194 0.030 1 18 8 8 ARG HG2 H 1.601 0.030 1 19 9 9 VAL N N 121.839 0.300 1 20 9 9 VAL H H 8.204 0.030 1 21 9 9 VAL CA C 62.438 0.300 1 22 9 9 VAL HA H 4.081 0.030 1 23 9 9 VAL CB C 32.773 0.300 1 24 9 9 VAL HB H 2.066 0.030 1 25 9 9 VAL CG1 C 20.669 0.300 1 26 9 9 VAL HG1 H 0.943 0.030 1 27 9 9 VAL CG2 C 20.669 0.300 1 28 9 9 VAL HG2 H 0.943 0.030 1 29 9 9 VAL C C 176.204 0.300 1 30 10 10 LYS N N 125.552 0.300 1 31 10 10 LYS H H 8.437 0.030 1 32 10 10 LYS CA C 56.575 0.300 1 33 10 10 LYS HA H 4.280 0.030 1 34 10 10 LYS CB C 33.046 0.300 1 35 10 10 LYS HB3 H 1.827 0.030 2 36 10 10 LYS CG C 24.732 0.300 1 37 10 10 LYS HG3 H 1.415 0.030 1 38 10 10 LYS CD C 29.132 0.300 1 39 10 10 LYS HD3 H 1.680 0.030 1 40 10 10 LYS CE C 42.151 0.300 1 41 10 10 LYS HE3 H 2.987 0.030 1 42 10 10 LYS C C 176.486 0.300 1 43 10 10 LYS HB2 H 1.760 0.030 2 44 10 10 LYS HD2 H 1.680 0.030 1 45 10 10 LYS HE2 H 2.987 0.030 1 46 10 10 LYS HG2 H 1.415 0.030 1 47 11 11 GLU N N 122.741 0.300 1 48 11 11 GLU H H 8.490 0.030 1 49 11 11 GLU CA C 56.717 0.300 1 50 11 11 GLU HA H 4.303 0.030 1 51 11 11 GLU CB C 30.422 0.300 1 52 11 11 GLU HB3 H 2.051 0.030 2 53 11 11 GLU CG C 36.307 0.300 1 54 11 11 GLU HG3 H 2.281 0.030 1 55 11 11 GLU C C 176.428 0.300 1 56 11 11 GLU HB2 H 1.948 0.030 2 57 11 11 GLU HG2 H 2.281 0.030 1 58 12 12 SER N N 117.227 0.300 1 59 12 12 SER H H 8.434 0.030 1 60 12 12 SER CA C 58.340 0.300 1 61 12 12 SER HA H 4.477 0.030 1 62 12 12 SER CB C 63.670 0.300 1 63 12 12 SER HB3 H 3.862 0.030 1 64 12 12 SER C C 174.574 0.300 1 65 12 12 SER HB2 H 3.862 0.030 1 66 13 13 ILE N N 122.704 0.300 1 67 13 13 ILE H H 8.189 0.030 1 68 13 13 ILE CA C 61.364 0.300 1 69 13 13 ILE HA H 4.270 0.030 1 70 13 13 ILE CB C 38.870 0.300 1 71 13 13 ILE HB H 1.897 0.030 1 72 13 13 ILE CG1 C 27.348 0.300 1 73 13 13 ILE HG13 H 1.189 0.030 2 74 13 13 ILE CG2 C 17.594 0.300 1 75 13 13 ILE HG2 H 0.902 0.030 1 76 13 13 ILE CD1 C 13.135 0.300 1 77 13 13 ILE HD1 H 0.859 0.030 1 78 13 13 ILE C C 176.445 0.300 1 79 13 13 ILE HG12 H 1.472 0.030 2 80 14 14 THR N N 118.671 0.300 1 81 14 14 THR H H 8.265 0.030 1 82 14 14 THR CA C 62.080 0.300 1 83 14 14 THR HA H 4.338 0.030 1 84 14 14 THR CB C 69.779 0.300 1 85 14 14 THR HB H 4.174 0.030 1 86 14 14 THR CG2 C 21.693 0.300 1 87 14 14 THR HG2 H 1.195 0.030 1 88 14 14 THR C C 174.465 0.300 1 89 15 15 ARG N N 124.132 0.300 1 90 15 15 ARG H H 8.428 0.030 1 91 15 15 ARG CA C 56.221 0.300 1 92 15 15 ARG HA H 4.447 0.030 1 93 15 15 ARG CB C 30.949 0.300 1 94 15 15 ARG HB3 H 1.798 0.030 2 95 15 15 ARG CG C 27.019 0.300 1 96 15 15 ARG HG3 H 1.635 0.030 2 97 15 15 ARG CD C 43.381 0.300 1 98 15 15 ARG HD3 H 3.197 0.030 1 99 15 15 ARG C C 176.374 0.300 1 100 15 15 ARG HB2 H 1.894 0.030 2 101 15 15 ARG HD2 H 3.197 0.030 1 102 15 15 ARG HG2 H 1.646 0.030 2 103 16 16 THR N N 115.339 0.300 1 104 16 16 THR H H 8.232 0.030 1 105 16 16 THR CA C 61.828 0.300 1 106 16 16 THR HA H 4.389 0.030 1 107 16 16 THR CB C 69.896 0.300 1 108 16 16 THR HB H 4.251 0.030 1 109 16 16 THR CG2 C 21.638 0.300 1 110 16 16 THR HG2 H 1.210 0.030 1 111 16 16 THR C C 174.518 0.300 1 112 17 17 SER N N 118.278 0.300 1 113 17 17 SER H H 8.331 0.030 1 114 17 17 SER CA C 58.326 0.300 1 115 17 17 SER HA H 4.500 0.030 1 116 17 17 SER CB C 63.918 0.300 1 117 17 17 SER HB3 H 3.869 0.030 1 118 17 17 SER C C 174.172 0.300 1 119 17 17 SER HB2 H 3.869 0.030 1 120 18 18 ARG N N 122.935 0.300 1 121 18 18 ARG H H 8.376 0.030 1 122 18 18 ARG CA C 55.772 0.300 1 123 18 18 ARG HA H 4.386 0.030 1 124 18 18 ARG CB C 31.073 0.300 1 125 18 18 ARG HB3 H 1.857 0.030 2 126 18 18 ARG CG C 26.886 0.300 1 127 18 18 ARG HG3 H 1.636 0.030 1 128 18 18 ARG CD C 43.372 0.300 1 129 18 18 ARG HD3 H 3.196 0.030 1 130 18 18 ARG C C 175.493 0.300 1 131 18 18 ARG HB2 H 1.744 0.030 2 132 18 18 ARG HD2 H 3.196 0.030 1 133 18 18 ARG HG2 H 1.636 0.030 1 134 19 19 ALA N N 126.804 0.300 1 135 19 19 ALA H H 8.357 0.030 1 136 19 19 ALA CA C 50.553 0.300 1 137 19 19 ALA HA H 4.585 0.030 1 138 19 19 ALA CB C 18.208 0.300 1 139 19 19 ALA HB H 1.381 0.030 1 140 19 19 ALA C C 175.408 0.300 1 141 20 20 PRO CA C 63.352 0.300 1 142 20 20 PRO HA H 4.455 0.030 1 143 20 20 PRO CB C 32.196 0.300 1 144 20 20 PRO HB3 H 1.890 0.030 1 145 20 20 PRO CG C 27.597 0.300 1 146 20 20 PRO HG3 H 1.940 0.030 2 147 20 20 PRO CD C 50.434 0.300 1 148 20 20 PRO HD3 H 3.730 0.030 2 149 20 20 PRO C C 176.846 0.300 1 150 20 20 PRO HB2 H 1.890 0.030 1 151 20 20 PRO HD2 H 3.616 0.030 2 152 20 20 PRO HG2 H 1.915 0.030 2 153 21 21 SER N N 116.414 0.300 1 154 21 21 SER H H 8.449 0.030 1 155 21 21 SER CA C 58.507 0.300 1 156 21 21 SER HA H 4.475 0.030 1 157 21 21 SER CB C 63.851 0.300 1 158 21 21 SER HB3 H 3.862 0.030 1 159 21 21 SER C C 174.344 0.300 1 160 21 21 SER HB2 H 3.862 0.030 1 161 22 22 VAL N N 120.580 0.300 1 162 22 22 VAL H H 8.110 0.030 1 163 22 22 VAL CA C 61.788 0.300 1 164 22 22 VAL HA H 4.293 0.030 1 165 22 22 VAL CB C 33.445 0.300 1 166 22 22 VAL HB H 2.123 0.030 1 167 22 22 VAL CG1 C 20.876 0.300 2 168 22 22 VAL HG1 H 0.933 0.030 1 169 22 22 VAL CG2 C 20.558 0.300 2 170 22 22 VAL HG2 H 0.930 0.030 1 171 22 22 VAL C C 175.160 0.300 1 172 23 23 ALA N N 127.788 0.300 1 173 23 23 ALA H H 8.428 0.030 1 174 23 23 ALA CA C 51.790 0.300 1 175 23 23 ALA HA H 4.594 0.030 1 176 23 23 ALA CB C 21.050 0.300 1 177 23 23 ALA HB H 1.501 0.030 1 178 23 23 ALA C C 176.198 0.300 1 179 24 24 THR N N 115.139 0.300 1 180 24 24 THR H H 8.338 0.030 1 181 24 24 THR CA C 60.519 0.300 1 182 24 24 THR HA H 4.674 0.030 1 183 24 24 THR CB C 72.048 0.300 1 184 24 24 THR HB H 3.906 0.030 1 185 24 24 THR CG2 C 21.598 0.300 1 186 24 24 THR HG2 H 1.132 0.030 1 187 24 24 THR C C 173.979 0.300 1 188 25 25 VAL N N 122.772 0.300 1 189 25 25 VAL H H 8.002 0.030 1 190 25 25 VAL CA C 64.582 0.300 1 191 25 25 VAL HA H 3.280 0.030 1 192 25 25 VAL CB C 32.102 0.300 1 193 25 25 VAL HB H 1.806 0.030 1 194 25 25 VAL CG1 C 22.140 0.300 2 195 25 25 VAL HG1 H 0.805 0.030 1 196 25 25 VAL CG2 C 21.065 0.300 2 197 25 25 VAL HG2 H 0.813 0.030 1 198 25 25 VAL C C 176.709 0.300 1 199 26 26 GLY N N 112.345 0.300 1 200 26 26 GLY H H 8.344 0.030 1 201 26 26 GLY CA C 45.534 0.300 1 202 26 26 GLY HA3 H 4.166 0.030 2 203 26 26 GLY C C 173.701 0.300 1 204 26 26 GLY HA2 H 3.519 0.030 2 205 27 27 SER N N 116.474 0.300 1 206 27 27 SER H H 7.738 0.030 1 207 27 27 SER CA C 57.264 0.300 1 208 27 27 SER HA H 4.692 0.030 1 209 27 27 SER CB C 65.270 0.300 1 210 27 27 SER HB3 H 3.779 0.030 2 211 27 27 SER C C 172.491 0.300 1 212 27 27 SER HB2 H 3.702 0.030 2 213 28 28 ILE N N 122.052 0.300 1 214 28 28 ILE H H 8.350 0.030 1 215 28 28 ILE CA C 62.995 0.300 1 216 28 28 ILE HA H 3.693 0.030 1 217 28 28 ILE CB C 38.221 0.300 1 218 28 28 ILE HB H 1.609 0.030 1 219 28 28 ILE CG1 C 28.388 0.300 1 220 28 28 ILE HG13 H 1.522 0.030 2 221 28 28 ILE CG2 C 17.924 0.300 1 222 28 28 ILE HG2 H 0.691 0.030 1 223 28 28 ILE CD1 C 13.391 0.300 1 224 28 28 ILE HD1 H 0.764 0.030 1 225 28 28 ILE C C 175.624 0.300 1 226 28 28 ILE HG12 H 0.939 0.030 2 227 29 29 CYS N N 129.493 0.300 1 228 29 29 CYS H H 8.730 0.030 1 229 29 29 CYS CA C 58.201 0.300 1 230 29 29 CYS HA H 4.451 0.030 1 231 29 29 CYS CB C 28.560 0.300 1 232 29 29 CYS HB3 H 2.079 0.030 2 233 29 29 CYS C C 171.207 0.300 1 234 29 29 CYS HB2 H 1.983 0.030 2 235 30 30 ASP N N 123.789 0.300 1 236 30 30 ASP H H 8.000 0.030 1 237 30 30 ASP CA C 52.692 0.300 1 238 30 30 ASP HA H 5.315 0.030 1 239 30 30 ASP CB C 43.397 0.300 1 240 30 30 ASP HB3 H 2.338 0.030 2 241 30 30 ASP C C 175.569 0.300 1 242 30 30 ASP HB2 H 2.394 0.030 2 243 31 31 LEU N N 125.116 0.300 1 244 31 31 LEU H H 9.147 0.030 1 245 31 31 LEU CA C 53.606 0.300 1 246 31 31 LEU HA H 4.515 0.030 1 247 31 31 LEU CB C 43.262 0.300 1 248 31 31 LEU HB3 H 1.539 0.030 2 249 31 31 LEU CG C 26.960 0.300 1 250 31 31 LEU HG H 1.261 0.030 1 251 31 31 LEU CD1 C 24.211 0.300 2 252 31 31 LEU HD1 H 0.532 0.030 1 253 31 31 LEU CD2 C 24.820 0.300 2 254 31 31 LEU HD2 H 0.340 0.030 1 255 31 31 LEU C C 174.935 0.300 1 256 31 31 LEU HB2 H 1.355 0.030 2 257 32 32 ASN N N 124.687 0.300 1 258 32 32 ASN H H 8.690 0.030 1 259 32 32 ASN CA C 53.696 0.300 1 260 32 32 ASN HA H 5.077 0.030 1 261 32 32 ASN CB C 39.842 0.300 1 262 32 32 ASN HB3 H 2.660 0.030 2 263 32 32 ASN ND2 N 111.589 0.300 1 264 32 32 ASN HD21 H 7.279 0.030 2 265 32 32 ASN HD22 H 6.821 0.030 2 266 32 32 ASN C C 174.322 0.300 1 267 32 32 ASN HB2 H 2.605 0.030 2 268 33 33 LEU N N 123.838 0.300 1 269 33 33 LEU H H 8.912 0.030 1 270 33 33 LEU CA C 53.820 0.300 1 271 33 33 LEU HA H 4.638 0.030 1 272 33 33 LEU CB C 45.587 0.300 1 273 33 33 LEU HB3 H 1.298 0.030 2 274 33 33 LEU CG C 26.744 0.300 1 275 33 33 LEU HG H 1.448 0.030 1 276 33 33 LEU CD1 C 26.587 0.300 2 277 33 33 LEU HD1 H 0.637 0.030 1 278 33 33 LEU CD2 C 23.573 0.300 2 279 33 33 LEU HD2 H 0.504 0.030 1 280 33 33 LEU C C 175.719 0.300 1 281 33 33 LEU HB2 H 1.537 0.030 2 282 34 34 LYS N N 124.925 0.300 1 283 34 34 LYS H H 8.718 0.030 1 284 34 34 LYS CA C 55.079 0.300 1 285 34 34 LYS HA H 5.036 0.030 1 286 34 34 LYS CB C 32.121 0.300 1 287 34 34 LYS HB3 H 1.817 0.030 2 288 34 34 LYS CG C 24.522 0.300 1 289 34 34 LYS HG3 H 1.397 0.030 2 290 34 34 LYS CD C 29.044 0.300 1 291 34 34 LYS HD3 H 1.660 0.030 1 292 34 34 LYS CE C 42.127 0.300 1 293 34 34 LYS HE3 H 2.944 0.030 1 294 34 34 LYS C C 176.081 0.300 1 295 34 34 LYS HB2 H 1.730 0.030 2 296 34 34 LYS HD2 H 1.660 0.030 1 297 34 34 LYS HE2 H 2.944 0.030 1 298 34 34 LYS HG2 H 1.289 0.030 2 299 35 35 ILE N N 123.769 0.300 1 300 35 35 ILE H H 7.935 0.030 1 301 35 35 ILE CA C 58.161 0.300 1 302 35 35 ILE HA H 4.612 0.030 1 303 35 35 ILE CB C 40.616 0.300 1 304 35 35 ILE HB H 1.649 0.030 1 305 35 35 ILE CG1 C 26.523 0.300 1 306 35 35 ILE HG13 H 1.344 0.030 2 307 35 35 ILE CG2 C 17.698 0.300 1 308 35 35 ILE HG2 H 0.831 0.030 1 309 35 35 ILE CD1 C 13.909 0.300 1 310 35 35 ILE HD1 H 0.716 0.030 1 311 35 35 ILE C C 173.405 0.300 1 312 35 35 ILE HG12 H 1.084 0.030 2 313 36 36 PRO CA C 63.143 0.300 1 314 36 36 PRO HA H 4.435 0.030 1 315 36 36 PRO CB C 32.806 0.300 1 316 36 36 PRO HB3 H 2.300 0.030 2 317 36 36 PRO CG C 27.288 0.300 1 318 36 36 PRO HG3 H 2.079 0.030 2 319 36 36 PRO CD C 51.196 0.300 1 320 36 36 PRO HD3 H 3.753 0.030 2 321 36 36 PRO C C 176.844 0.300 1 322 36 36 PRO HB2 H 1.973 0.030 2 323 36 36 PRO HD2 H 3.687 0.030 2 324 36 36 PRO HG2 H 1.953 0.030 2 325 37 37 GLU N N 114.188 0.300 1 326 37 37 GLU H H 8.358 0.030 1 327 37 37 GLU CA C 59.038 0.300 1 328 37 37 GLU HA H 3.916 0.030 1 329 37 37 GLU CB C 28.206 0.300 1 330 37 37 GLU HB3 H 2.131 0.030 1 331 37 37 GLU CG C 36.661 0.300 1 332 37 37 GLU HG3 H 2.231 0.030 2 333 37 37 GLU C C 175.996 0.300 1 334 37 37 GLU HB2 H 2.131 0.030 1 335 37 37 GLU HG2 H 2.173 0.030 2 336 38 38 ILE N N 118.733 0.300 1 337 38 38 ILE H H 7.679 0.030 1 338 38 38 ILE CA C 60.711 0.300 1 339 38 38 ILE HA H 4.029 0.030 1 340 38 38 ILE CB C 40.278 0.300 1 341 38 38 ILE HB H 1.307 0.030 1 342 38 38 ILE CG1 C 26.604 0.300 1 343 38 38 ILE HG13 H 0.577 0.030 2 344 38 38 ILE CG2 C 17.770 0.300 1 345 38 38 ILE HG2 H 0.418 0.030 1 346 38 38 ILE CD1 C 13.224 0.300 1 347 38 38 ILE HD1 H 0.316 0.030 1 348 38 38 ILE C C 175.255 0.300 1 349 38 38 ILE HG12 H 1.113 0.030 2 350 39 39 ASN H H 8.593 0.030 1 351 39 39 ASN CA C 52.929 0.300 1 352 39 39 ASN HA H 4.921 0.030 1 353 39 39 ASN CB C 39.419 0.300 1 354 39 39 ASN HB3 H 2.899 0.030 2 355 39 39 ASN ND2 N 114.102 0.300 1 356 39 39 ASN HD21 H 7.019 0.030 2 357 39 39 ASN HD22 H 7.683 0.030 2 358 39 39 ASN C C 176.891 0.300 1 359 39 39 ASN HB2 H 2.765 0.030 2 360 40 40 SER N N 120.676 0.300 1 361 40 40 SER H H 8.995 0.030 1 362 40 40 SER CA C 62.318 0.300 1 363 40 40 SER HA H 4.058 0.030 1 364 40 40 SER CB C 63.297 0.300 1 365 40 40 SER HB3 H 3.868 0.030 2 366 40 40 SER C C 176.866 0.300 1 367 40 40 SER HB2 H 3.802 0.030 2 368 41 41 SER N N 112.249 0.300 1 369 41 41 SER H H 8.253 0.030 1 370 41 41 SER CA C 60.133 0.300 1 371 41 41 SER HA H 4.348 0.030 1 372 41 41 SER CB C 62.986 0.300 1 373 41 41 SER HB3 H 4.025 0.030 2 374 41 41 SER C C 174.885 0.300 1 375 41 41 SER HB2 H 3.917 0.030 2 376 42 42 ASP N N 119.471 0.300 1 377 42 42 ASP H H 7.835 0.030 1 378 42 42 ASP CA C 54.713 0.300 1 379 42 42 ASP HA H 4.933 0.030 1 380 42 42 ASP CB C 42.479 0.300 1 381 42 42 ASP HB3 H 3.076 0.030 2 382 42 42 ASP C C 175.586 0.300 1 383 42 42 ASP HB2 H 2.815 0.030 2 384 43 43 MET N N 119.155 0.300 1 385 43 43 MET H H 7.549 0.030 1 386 43 43 MET CA C 54.927 0.300 1 387 43 43 MET HA H 5.359 0.030 1 388 43 43 MET CB C 37.158 0.300 1 389 43 43 MET HB3 H 1.807 0.030 2 390 43 43 MET CG C 33.105 0.300 1 391 43 43 MET HG3 H 2.352 0.030 2 392 43 43 MET CE C 16.252 0.300 1 393 43 43 MET HE H 1.240 0.030 1 394 43 43 MET C C 174.894 0.300 1 395 43 43 MET HB2 H 2.032 0.030 2 396 43 43 MET HG2 H 2.145 0.030 2 397 44 44 SER N N 114.070 0.300 1 398 44 44 SER H H 8.739 0.030 1 399 44 44 SER CA C 56.937 0.300 1 400 44 44 SER HA H 4.700 0.030 1 401 44 44 SER CB C 66.247 0.300 1 402 44 44 SER HB3 H 3.767 0.030 2 403 44 44 SER C C 172.764 0.300 1 404 44 44 SER HB2 H 3.715 0.030 2 405 45 45 ALA N N 126.192 0.300 1 406 45 45 ALA H H 9.123 0.030 1 407 45 45 ALA CA C 50.378 0.300 1 408 45 45 ALA HA H 5.741 0.030 1 409 45 45 ALA CB C 23.330 0.300 1 410 45 45 ALA HB H 1.133 0.030 1 411 45 45 ALA C C 175.089 0.300 1 412 46 46 HIS N N 119.075 0.300 1 413 46 46 HIS H H 8.701 0.030 1 414 46 46 HIS CA C 55.999 0.300 1 415 46 46 HIS HA H 5.157 0.030 1 416 46 46 HIS CB C 34.239 0.300 1 417 46 46 HIS HB3 H 2.857 0.030 2 418 46 46 HIS CD2 C 118.263 0.300 1 419 46 46 HIS HD2 H 6.725 0.030 1 420 46 46 HIS CE1 C 138.152 0.300 1 421 46 46 HIS HE1 H 7.657 0.030 1 422 46 46 HIS C C 174.155 0.300 1 423 46 46 HIS HB2 H 2.723 0.030 2 424 47 47 VAL N N 125.059 0.300 1 425 47 47 VAL H H 9.488 0.030 1 426 47 47 VAL CA C 60.604 0.300 1 427 47 47 VAL HA H 4.730 0.030 1 428 47 47 VAL CB C 33.769 0.300 1 429 47 47 VAL HB H 1.679 0.030 1 430 47 47 VAL CG1 C 21.502 0.300 2 431 47 47 VAL HG1 H 0.506 0.030 1 432 47 47 VAL CG2 C 20.566 0.300 2 433 47 47 VAL HG2 H 0.130 0.030 1 434 47 47 VAL C C 175.126 0.300 1 435 48 48 THR N N 124.473 0.300 1 436 48 48 THR H H 9.432 0.030 1 437 48 48 THR CA C 61.766 0.300 1 438 48 48 THR HA H 5.164 0.030 1 439 48 48 THR CB C 69.384 0.300 1 440 48 48 THR HB H 3.983 0.030 1 441 48 48 THR CG2 C 21.170 0.300 1 442 48 48 THR HG2 H 1.179 0.030 1 443 48 48 THR C C 174.573 0.300 1 444 49 49 SER N N 125.657 0.300 1 445 49 49 SER H H 9.043 0.030 1 446 49 49 SER CA C 56.638 0.300 1 447 49 49 SER HA H 4.225 0.030 1 448 49 49 SER CB C 62.948 0.300 1 449 49 49 SER HB3 H 3.819 0.030 2 450 49 49 SER C C 174.034 0.300 1 451 49 49 SER HB2 H 3.999 0.030 2 452 50 50 PRO CA C 65.784 0.300 1 453 50 50 PRO HA H 4.260 0.030 1 454 50 50 PRO CB C 31.493 0.300 1 455 50 50 PRO HB3 H 2.440 0.030 2 456 50 50 PRO CG C 26.743 0.300 1 457 50 50 PRO HG3 H 1.875 0.030 2 458 50 50 PRO CD C 49.724 0.300 1 459 50 50 PRO HD3 H 1.954 0.030 2 460 50 50 PRO C C 177.687 0.300 1 461 50 50 PRO HB2 H 1.923 0.030 2 462 50 50 PRO HD2 H 3.181 0.030 2 463 50 50 PRO HG2 H 2.157 0.030 2 464 51 51 SER N N 110.322 0.300 1 465 51 51 SER H H 8.349 0.030 1 466 51 51 SER CA C 59.076 0.300 1 467 51 51 SER HA H 4.332 0.030 1 468 51 51 SER CB C 62.825 0.300 1 469 51 51 SER HB3 H 3.934 0.030 2 470 51 51 SER C C 175.363 0.300 1 471 51 51 SER HB2 H 4.000 0.030 2 472 52 52 GLY N N 111.132 0.300 1 473 52 52 GLY H H 8.289 0.030 1 474 52 52 GLY CA C 44.831 0.300 1 475 52 52 GLY HA3 H 4.302 0.030 2 476 52 52 GLY C C 174.002 0.300 1 477 52 52 GLY HA2 H 3.421 0.030 2 478 53 53 ARG N N 121.515 0.300 1 479 53 53 ARG H H 7.322 0.030 1 480 53 53 ARG CA C 56.749 0.300 1 481 53 53 ARG HA H 4.222 0.030 1 482 53 53 ARG CB C 30.430 0.300 1 483 53 53 ARG HB3 H 1.778 0.030 2 484 53 53 ARG CG C 27.522 0.300 1 485 53 53 ARG HG3 H 1.658 0.030 2 486 53 53 ARG CD C 43.361 0.300 1 487 53 53 ARG HD3 H 3.198 0.030 1 488 53 53 ARG C C 176.023 0.300 1 489 53 53 ARG HB2 H 1.721 0.030 2 490 53 53 ARG HD2 H 3.198 0.030 1 491 53 53 ARG HG2 H 1.520 0.030 2 492 54 54 VAL N N 128.383 0.300 1 493 54 54 VAL H H 8.780 0.030 1 494 54 54 VAL CA C 61.533 0.300 1 495 54 54 VAL HA H 5.243 0.030 1 496 54 54 VAL CB C 33.205 0.300 1 497 54 54 VAL HB H 1.921 0.030 1 498 54 54 VAL CG1 C 21.308 0.300 2 499 54 54 VAL HG1 H 0.817 0.030 1 500 54 54 VAL CG2 C 21.192 0.300 2 501 54 54 VAL HG2 H 1.001 0.030 1 502 54 54 VAL C C 176.783 0.300 1 503 55 55 THR N N 121.757 0.300 1 504 55 55 THR H H 9.188 0.030 1 505 55 55 THR CA C 60.216 0.300 1 506 55 55 THR HA H 4.751 0.030 1 507 55 55 THR CB C 71.896 0.300 1 508 55 55 THR HB H 4.114 0.030 1 509 55 55 THR CG2 C 21.827 0.300 1 510 55 55 THR HG2 H 1.309 0.030 1 511 55 55 THR C C 173.454 0.300 1 512 56 56 GLU N N 125.373 0.300 1 513 56 56 GLU H H 8.927 0.030 1 514 56 56 GLU CA C 57.019 0.300 1 515 56 56 GLU HA H 4.365 0.030 1 516 56 56 GLU CB C 30.230 0.300 1 517 56 56 GLU HB3 H 2.021 0.030 2 518 56 56 GLU CG C 36.688 0.300 1 519 56 56 GLU HG3 H 2.179 0.030 2 520 56 56 GLU C C 175.556 0.300 1 521 56 56 GLU HB2 H 1.942 0.030 2 522 56 56 GLU HG2 H 2.259 0.030 2 523 57 57 ALA N N 128.204 0.300 1 524 57 57 ALA H H 8.201 0.030 1 525 57 57 ALA CA C 50.068 0.300 1 526 57 57 ALA HA H 4.827 0.030 1 527 57 57 ALA CB C 21.531 0.300 1 528 57 57 ALA HB H 1.136 0.030 1 529 57 57 ALA C C 175.178 0.300 1 530 58 58 GLU N N 120.950 0.300 1 531 58 58 GLU H H 8.202 0.030 1 532 58 58 GLU CA C 55.505 0.300 1 533 58 58 GLU HA H 4.509 0.030 1 534 58 58 GLU CB C 32.301 0.300 1 535 58 58 GLU HB3 H 1.961 0.030 2 536 58 58 GLU CG C 36.530 0.300 1 537 58 58 GLU HG3 H 2.157 0.030 2 538 58 58 GLU C C 175.025 0.300 1 539 58 58 GLU HB2 H 2.003 0.030 2 540 58 58 GLU HG2 H 2.300 0.030 2 541 59 59 ILE N N 122.574 0.300 1 542 59 59 ILE H H 8.578 0.030 1 543 59 59 ILE CA C 60.355 0.300 1 544 59 59 ILE HA H 4.954 0.030 1 545 59 59 ILE CB C 38.374 0.300 1 546 59 59 ILE HB H 1.782 0.030 1 547 59 59 ILE CG1 C 27.699 0.300 1 548 59 59 ILE HG13 H 1.614 0.030 2 549 59 59 ILE CG2 C 18.150 0.300 1 550 59 59 ILE HG2 H 0.793 0.030 1 551 59 59 ILE CD1 C 14.233 0.300 1 552 59 59 ILE HD1 H 0.714 0.030 1 553 59 59 ILE C C 175.709 0.300 1 554 59 59 ILE HG12 H 0.832 0.030 2 555 60 60 VAL N N 129.074 0.300 1 556 60 60 VAL H H 9.543 0.030 1 557 60 60 VAL CA C 58.472 0.300 1 558 60 60 VAL HA H 4.737 0.030 1 559 60 60 VAL CB C 34.522 0.300 1 560 60 60 VAL HB H 2.092 0.030 1 561 60 60 VAL CG1 C 20.870 0.300 2 562 60 60 VAL HG1 H 0.920 0.030 1 563 60 60 VAL CG2 C 20.180 0.300 2 564 60 60 VAL HG2 H 0.830 0.030 1 565 60 60 VAL C C 174.024 0.300 1 566 61 61 PRO CA C 63.313 0.300 1 567 61 61 PRO HA H 4.611 0.030 1 568 61 61 PRO CB C 32.270 0.300 1 569 61 61 PRO HB3 H 2.434 0.030 2 570 61 61 PRO CG C 27.366 0.300 1 571 61 61 PRO HG3 H 2.230 0.030 2 572 61 61 PRO CD C 51.191 0.300 1 573 61 61 PRO HD3 H 3.926 0.030 2 574 61 61 PRO C C 177.388 0.300 1 575 61 61 PRO HB2 H 1.993 0.030 2 576 61 61 PRO HD2 H 3.894 0.030 2 577 61 61 PRO HG2 H 2.143 0.030 2 578 62 62 MET N N 122.153 0.300 1 579 62 62 MET H H 7.843 0.030 1 580 62 62 MET CA C 53.470 0.300 1 581 62 62 MET HA H 4.765 0.030 1 582 62 62 MET CB C 33.144 0.300 1 583 62 62 MET HB3 H 1.987 0.030 2 584 62 62 MET CG C 32.226 0.300 1 585 62 62 MET HG3 H 2.479 0.030 2 586 62 62 MET CE C 16.842 0.300 1 587 62 62 MET HE H 1.959 0.030 1 588 62 62 MET C C 175.742 0.300 1 589 62 62 MET HB2 H 1.455 0.030 2 590 62 62 MET HG2 H 2.342 0.030 2 591 63 63 GLY N N 109.196 0.300 1 592 63 63 GLY H H 7.757 0.030 1 593 63 63 GLY CA C 44.092 0.300 1 594 63 63 GLY HA3 H 4.193 0.030 2 595 63 63 GLY C C 173.451 0.300 1 596 63 63 GLY HA2 H 3.757 0.030 2 597 64 64 LYS CA C 58.104 0.300 1 598 64 64 LYS HA H 3.994 0.030 1 599 64 64 LYS CB C 31.766 0.300 1 600 64 64 LYS HB3 H 1.739 0.030 1 601 64 64 LYS CG C 24.661 0.300 1 602 64 64 LYS HG3 H 1.402 0.030 2 603 64 64 LYS CD C 29.029 0.300 1 604 64 64 LYS HD3 H 1.672 0.030 1 605 64 64 LYS CE C 42.144 0.300 1 606 64 64 LYS HE3 H 2.988 0.030 1 607 64 64 LYS C C 177.657 0.300 1 608 64 64 LYS HB2 H 1.739 0.030 1 609 64 64 LYS HD2 H 1.672 0.030 1 610 64 64 LYS HE2 H 2.988 0.030 1 611 64 64 LYS HG2 H 1.352 0.030 2 612 65 65 ASN N N 117.648 0.300 1 613 65 65 ASN H H 8.860 0.030 1 614 65 65 ASN CA C 54.222 0.300 1 615 65 65 ASN HA H 4.587 0.030 1 616 65 65 ASN CB C 38.313 0.300 1 617 65 65 ASN HB3 H 3.042 0.030 2 618 65 65 ASN ND2 N 113.934 0.300 1 619 65 65 ASN HD21 H 7.673 0.030 2 620 65 65 ASN HD22 H 7.204 0.030 2 621 65 65 ASN C C 173.302 0.300 1 622 65 65 ASN HB2 H 2.878 0.030 2 623 66 66 SER N N 112.701 0.300 1 624 66 66 SER H H 7.367 0.030 1 625 66 66 SER CA C 57.766 0.300 1 626 66 66 SER HA H 5.112 0.030 1 627 66 66 SER CB C 65.000 0.300 1 628 66 66 SER HB3 H 3.544 0.030 2 629 66 66 SER C C 172.793 0.300 1 630 66 66 SER HB2 H 3.411 0.030 2 631 67 67 HIS N N 124.096 0.300 1 632 67 67 HIS H H 8.735 0.030 1 633 67 67 HIS CA C 55.123 0.300 1 634 67 67 HIS HA H 4.975 0.030 1 635 67 67 HIS CB C 34.914 0.300 1 636 67 67 HIS HB3 H 2.781 0.030 2 637 67 67 HIS CD2 C 118.503 0.300 1 638 67 67 HIS HD2 H 6.560 0.030 1 639 67 67 HIS CE1 C 139.392 0.300 1 640 67 67 HIS HE1 H 7.740 0.030 1 641 67 67 HIS C C 173.884 0.300 1 642 67 67 HIS HB2 H 2.532 0.030 2 643 68 68 CYS N N 122.598 0.300 1 644 68 68 CYS H H 9.333 0.030 1 645 68 68 CYS CA C 56.907 0.300 1 646 68 68 CYS HA H 5.311 0.030 1 647 68 68 CYS CB C 29.314 0.300 1 648 68 68 CYS HB3 H 2.814 0.030 2 649 68 68 CYS C C 173.554 0.300 1 650 68 68 CYS HB2 H 2.712 0.030 2 651 69 69 VAL N N 128.613 0.300 1 652 69 69 VAL H H 9.074 0.030 1 653 69 69 VAL CA C 61.632 0.300 1 654 69 69 VAL HA H 4.725 0.030 1 655 69 69 VAL CB C 32.387 0.300 1 656 69 69 VAL HB H 2.032 0.030 1 657 69 69 VAL CG1 C 21.671 0.300 2 658 69 69 VAL HG1 H 0.639 0.030 1 659 69 69 VAL CG2 C 21.545 0.300 2 660 69 69 VAL HG2 H 0.789 0.030 1 661 69 69 VAL C C 174.230 0.300 1 662 70 70 ARG N N 128.053 0.300 1 663 70 70 ARG H H 9.052 0.030 1 664 70 70 ARG CA C 54.797 0.300 1 665 70 70 ARG HA H 5.761 0.030 1 666 70 70 ARG CB C 34.395 0.300 1 667 70 70 ARG HB3 H 1.738 0.030 2 668 70 70 ARG CG C 26.350 0.300 1 669 70 70 ARG HG3 H 1.530 0.030 2 670 70 70 ARG CD C 43.770 0.300 1 671 70 70 ARG HD3 H 3.040 0.030 2 672 70 70 ARG HE H 6.747 0.030 1 673 70 70 ARG C C 175.918 0.300 1 674 70 70 ARG HB2 H 1.607 0.030 2 675 70 70 ARG HD2 H 2.899 0.030 2 676 70 70 ARG HG2 H 1.482 0.030 2 677 71 71 PHE N N 122.942 0.300 1 678 71 71 PHE H H 8.702 0.030 1 679 71 71 PHE CA C 55.748 0.300 1 680 71 71 PHE HA H 4.936 0.030 1 681 71 71 PHE CB C 41.245 0.300 1 682 71 71 PHE HB3 H 3.034 0.030 1 683 71 71 PHE CD1 C 132.091 0.300 1 684 71 71 PHE HD1 H 6.874 0.030 1 685 71 71 PHE CD2 C 132.091 0.300 1 686 71 71 PHE HD2 H 6.874 0.030 1 687 71 71 PHE CE1 C 130.499 0.300 1 688 71 71 PHE HE1 H 6.784 0.030 1 689 71 71 PHE CE2 C 130.499 0.300 1 690 71 71 PHE HE2 H 6.784 0.030 1 691 71 71 PHE CZ C 129.046 0.300 1 692 71 71 PHE HZ H 6.567 0.030 1 693 71 71 PHE C C 171.709 0.300 1 694 71 71 PHE HB2 H 3.034 0.030 1 695 72 72 VAL N N 122.214 0.300 1 696 72 72 VAL H H 8.512 0.030 1 697 72 72 VAL CA C 58.398 0.300 1 698 72 72 VAL HA H 4.752 0.030 1 699 72 72 VAL CB C 32.747 0.300 1 700 72 72 VAL HB H 1.933 0.030 1 701 72 72 VAL CG1 C 20.351 0.300 2 702 72 72 VAL HG1 H 0.595 0.030 1 703 72 72 VAL CG2 C 20.940 0.300 2 704 72 72 VAL HG2 H 0.751 0.030 1 705 72 72 VAL C C 174.416 0.300 1 706 73 73 PRO CA C 62.606 0.300 1 707 73 73 PRO HA H 4.646 0.030 1 708 73 73 PRO CB C 33.679 0.300 1 709 73 73 PRO HB3 H 2.124 0.030 2 710 73 73 PRO CG C 27.751 0.300 1 711 73 73 PRO HG3 H 1.600 0.030 2 712 73 73 PRO CD C 51.721 0.300 1 713 73 73 PRO HD3 H 3.385 0.030 2 714 73 73 PRO C C 176.757 0.300 1 715 73 73 PRO HB2 H 1.908 0.030 2 716 73 73 PRO HD2 H 4.309 0.030 2 717 73 73 PRO HG2 H 1.914 0.030 2 718 74 74 GLN N N 119.992 0.300 1 719 74 74 GLN H H 9.869 0.030 1 720 74 74 GLN CA C 55.156 0.300 1 721 74 74 GLN HA H 4.602 0.030 1 722 74 74 GLN CB C 31.405 0.300 1 723 74 74 GLN HB3 H 2.413 0.030 2 724 74 74 GLN CG C 33.675 0.300 1 725 74 74 GLN HG3 H 2.459 0.030 1 726 74 74 GLN NE2 N 112.373 0.300 1 727 74 74 GLN HE21 H 7.424 0.030 2 728 74 74 GLN HE22 H 6.902 0.030 2 729 74 74 GLN C C 174.987 0.300 1 730 74 74 GLN HB2 H 1.948 0.030 2 731 74 74 GLN HG2 H 2.459 0.030 1 732 75 75 GLU N N 119.264 0.300 1 733 75 75 GLU H H 8.009 0.030 1 734 75 75 GLU CA C 54.138 0.300 1 735 75 75 GLU HA H 4.657 0.030 1 736 75 75 GLU CB C 34.046 0.300 1 737 75 75 GLU HB3 H 2.240 0.030 2 738 75 75 GLU CG C 35.774 0.300 1 739 75 75 GLU HG3 H 2.425 0.030 2 740 75 75 GLU C C 173.922 0.300 1 741 75 75 GLU HB2 H 1.959 0.030 2 742 75 75 GLU HG2 H 2.231 0.030 2 743 76 76 MET N N 117.176 0.300 1 744 76 76 MET H H 8.450 0.030 1 745 76 76 MET CA C 55.468 0.300 1 746 76 76 MET HA H 4.275 0.030 1 747 76 76 MET CB C 34.487 0.300 1 748 76 76 MET HB3 H 2.084 0.030 2 749 76 76 MET CG C 32.380 0.300 1 750 76 76 MET HG3 H 2.559 0.030 2 751 76 76 MET CE C 17.278 0.300 1 752 76 76 MET HE H 2.156 0.030 1 753 76 76 MET C C 175.964 0.300 1 754 76 76 MET HB2 H 2.002 0.030 2 755 76 76 MET HG2 H 2.446 0.030 2 756 77 77 GLY N N 106.906 0.300 1 757 77 77 GLY H H 9.058 0.030 1 758 77 77 GLY CA C 43.832 0.300 1 759 77 77 GLY HA3 H 3.944 0.030 2 760 77 77 GLY C C 176.459 0.300 1 761 77 77 GLY HA2 H 4.787 0.030 2 762 78 78 VAL N N 125.184 0.300 1 763 78 78 VAL H H 9.293 0.030 1 764 78 78 VAL CA C 64.999 0.300 1 765 78 78 VAL HA H 4.178 0.030 1 766 78 78 VAL CB C 31.558 0.300 1 767 78 78 VAL HB H 1.983 0.030 1 768 78 78 VAL CG1 C 21.638 0.300 2 769 78 78 VAL HG1 H 1.018 0.030 1 770 78 78 VAL CG2 C 21.326 0.300 2 771 78 78 VAL HG2 H 0.787 0.030 1 772 78 78 VAL C C 175.942 0.300 1 773 79 79 HIS N N 128.345 0.300 1 774 79 79 HIS H H 9.553 0.030 1 775 79 79 HIS CA C 55.063 0.300 1 776 79 79 HIS HA H 4.798 0.030 1 777 79 79 HIS CB C 31.489 0.300 1 778 79 79 HIS HB3 H 2.590 0.030 2 779 79 79 HIS CD2 C 127.530 0.300 1 780 79 79 HIS HD2 H 6.617 0.030 1 781 79 79 HIS CE1 C 140.340 0.300 1 782 79 79 HIS HE1 H 7.890 0.030 1 783 79 79 HIS C C 174.069 0.300 1 784 79 79 HIS HB2 H 2.448 0.030 2 785 80 80 THR N N 114.672 0.300 1 786 80 80 THR H H 8.452 0.030 1 787 80 80 THR CA C 61.075 0.300 1 788 80 80 THR HA H 5.213 0.030 1 789 80 80 THR CB C 70.795 0.300 1 790 80 80 THR HB H 3.908 0.030 1 791 80 80 THR CG2 C 21.957 0.300 1 792 80 80 THR HG2 H 1.145 0.030 1 793 80 80 THR C C 173.863 0.300 1 794 81 81 VAL N N 127.546 0.300 1 795 81 81 VAL H H 9.701 0.030 1 796 81 81 VAL CA C 60.799 0.300 1 797 81 81 VAL HA H 4.782 0.030 1 798 81 81 VAL CB C 33.635 0.300 1 799 81 81 VAL HB H 1.844 0.030 1 800 81 81 VAL CG1 C 21.009 0.300 2 801 81 81 VAL HG1 H 0.697 0.030 1 802 81 81 VAL CG2 C 21.303 0.300 2 803 81 81 VAL HG2 H 0.680 0.030 1 804 81 81 VAL C C 174.707 0.300 1 805 82 82 SER N N 123.308 0.300 1 806 82 82 SER H H 9.104 0.030 1 807 82 82 SER CA C 56.981 0.300 1 808 82 82 SER HA H 5.108 0.030 1 809 82 82 SER CB C 64.728 0.300 1 810 82 82 SER HB3 H 3.632 0.030 2 811 82 82 SER C C 173.688 0.300 1 812 82 82 SER HB2 H 3.757 0.030 2 813 83 83 VAL N N 129.049 0.300 1 814 83 83 VAL H H 9.925 0.030 1 815 83 83 VAL CA C 61.669 0.300 1 816 83 83 VAL HA H 4.897 0.030 1 817 83 83 VAL CB C 33.590 0.300 1 818 83 83 VAL HB H 2.087 0.030 1 819 83 83 VAL CG1 C 22.435 0.300 2 820 83 83 VAL HG1 H 0.828 0.030 1 821 83 83 VAL CG2 C 21.486 0.300 2 822 83 83 VAL HG2 H 0.945 0.030 1 823 83 83 VAL C C 174.094 0.300 1 824 84 84 LYS N N 123.792 0.300 1 825 84 84 LYS H H 8.768 0.030 1 826 84 84 LYS CA C 54.435 0.300 1 827 84 84 LYS HA H 5.153 0.030 1 828 84 84 LYS CB C 37.608 0.300 1 829 84 84 LYS HB3 H 1.070 0.030 2 830 84 84 LYS CG C 25.103 0.300 1 831 84 84 LYS HG3 H 0.924 0.030 2 832 84 84 LYS CD C 29.293 0.300 1 833 84 84 LYS HD3 H 1.192 0.030 2 834 84 84 LYS CE C 41.242 0.300 1 835 84 84 LYS HE3 H 2.163 0.030 2 836 84 84 LYS C C 174.908 0.300 1 837 84 84 LYS HB2 H 1.552 0.030 2 838 84 84 LYS HD2 H 0.915 0.030 2 839 84 84 LYS HE2 H 1.879 0.030 2 840 84 84 LYS HG2 H 0.341 0.030 2 841 85 85 TYR N N 120.439 0.300 1 842 85 85 TYR H H 8.926 0.030 1 843 85 85 TYR CA C 56.005 0.300 1 844 85 85 TYR HA H 4.938 0.030 1 845 85 85 TYR CB C 41.386 0.300 1 846 85 85 TYR HB3 H 2.816 0.030 2 847 85 85 TYR CD1 C 133.322 0.300 1 848 85 85 TYR HD1 H 7.068 0.030 1 849 85 85 TYR CD2 C 133.322 0.300 1 850 85 85 TYR HD2 H 7.068 0.030 1 851 85 85 TYR CE1 C 118.331 0.300 1 852 85 85 TYR HE1 H 6.865 0.030 1 853 85 85 TYR CE2 C 118.331 0.300 1 854 85 85 TYR HE2 H 6.865 0.030 1 855 85 85 TYR C C 175.255 0.300 1 856 85 85 TYR HB2 H 2.684 0.030 2 857 86 86 ARG N N 127.150 0.300 1 858 86 86 ARG H H 9.115 0.030 1 859 86 86 ARG CA C 57.122 0.300 1 860 86 86 ARG HA H 3.659 0.030 1 861 86 86 ARG CB C 27.563 0.300 1 862 86 86 ARG HB3 H 1.716 0.030 2 863 86 86 ARG CG C 26.970 0.300 1 864 86 86 ARG HG3 H 0.442 0.030 2 865 86 86 ARG CD C 43.765 0.300 1 866 86 86 ARG HD3 H 2.859 0.030 2 867 86 86 ARG C C 176.482 0.300 1 868 86 86 ARG HB2 H 1.360 0.030 2 869 86 86 ARG HD2 H 2.815 0.030 2 870 86 86 ARG HG2 H 0.971 0.030 2 871 87 87 GLY N N 102.394 0.300 1 872 87 87 GLY H H 8.564 0.030 1 873 87 87 GLY CA C 45.388 0.300 1 874 87 87 GLY HA3 H 4.099 0.030 2 875 87 87 GLY C C 173.631 0.300 1 876 87 87 GLY HA2 H 3.460 0.030 2 877 88 88 GLN N N 119.060 0.300 1 878 88 88 GLN H H 7.665 0.030 1 879 88 88 GLN CA C 53.265 0.300 1 880 88 88 GLN HA H 4.749 0.030 1 881 88 88 GLN CB C 31.383 0.300 1 882 88 88 GLN HB3 H 2.215 0.030 2 883 88 88 GLN CG C 33.233 0.300 1 884 88 88 GLN HG3 H 2.423 0.030 2 885 88 88 GLN NE2 N 112.806 0.300 1 886 88 88 GLN HE21 H 6.900 0.030 2 887 88 88 GLN HE22 H 7.593 0.030 2 888 88 88 GLN C C 175.689 0.300 1 889 88 88 GLN HB2 H 1.992 0.030 2 890 88 88 GLN HG2 H 2.330 0.030 2 891 89 89 HIS N N 123.344 0.300 1 892 89 89 HIS H H 8.789 0.030 1 893 89 89 HIS CA C 59.011 0.300 1 894 89 89 HIS HA H 4.546 0.030 1 895 89 89 HIS CB C 32.365 0.300 1 896 89 89 HIS HB3 H 3.221 0.030 2 897 89 89 HIS CD2 C 118.312 0.300 1 898 89 89 HIS HD2 H 7.216 0.030 1 899 89 89 HIS CE1 C 137.539 0.300 1 900 89 89 HIS HE1 H 7.682 0.030 1 901 89 89 HIS C C 178.152 0.300 1 902 89 89 HIS HB2 H 2.923 0.030 2 903 90 90 VAL N N 117.749 0.300 1 904 90 90 VAL H H 8.436 0.030 1 905 90 90 VAL CA C 60.473 0.300 1 906 90 90 VAL HA H 4.535 0.030 1 907 90 90 VAL CB C 32.489 0.300 1 908 90 90 VAL HB H 2.487 0.030 1 909 90 90 VAL CG1 C 21.920 0.300 2 910 90 90 VAL HG1 H 0.984 0.030 1 911 90 90 VAL CG2 C 17.811 0.300 2 912 90 90 VAL HG2 H 0.974 0.030 1 913 90 90 VAL C C 176.018 0.300 1 914 91 91 THR N N 118.099 0.300 1 915 91 91 THR H H 8.491 0.030 1 916 91 91 THR CA C 65.519 0.300 1 917 91 91 THR HA H 3.924 0.030 1 918 91 91 THR CB C 68.972 0.300 1 919 91 91 THR HB H 4.054 0.030 1 920 91 91 THR CG2 C 21.638 0.300 1 921 91 91 THR HG2 H 1.284 0.030 1 922 91 91 THR C C 174.771 0.300 1 923 92 92 GLY N N 116.032 0.300 1 924 92 92 GLY H H 8.563 0.030 1 925 92 92 GLY CA C 44.842 0.300 1 926 92 92 GLY HA3 H 4.213 0.030 2 927 92 92 GLY C C 172.199 0.300 1 928 92 92 GLY HA2 H 3.361 0.030 2 929 93 93 SER N N 113.106 0.300 1 930 93 93 SER H H 7.806 0.030 1 931 93 93 SER CA C 54.600 0.300 1 932 93 93 SER HA H 4.159 0.030 1 933 93 93 SER CB C 62.787 0.300 1 934 93 93 SER HB3 H 4.526 0.030 2 935 93 93 SER C C 174.123 0.300 1 936 93 93 SER HB2 H 3.735 0.030 2 937 94 94 PRO CA C 62.619 0.300 1 938 94 94 PRO HA H 5.537 0.030 1 939 94 94 PRO CB C 34.521 0.300 1 940 94 94 PRO HB3 H 2.167 0.030 2 941 94 94 PRO CG C 24.460 0.300 1 942 94 94 PRO HG3 H 1.773 0.030 1 943 94 94 PRO CD C 49.859 0.300 1 944 94 94 PRO HD3 H 3.255 0.030 2 945 94 94 PRO C C 176.046 0.300 1 946 94 94 PRO HB2 H 1.778 0.030 2 947 94 94 PRO HD2 H 2.321 0.030 2 948 94 94 PRO HG2 H 1.773 0.030 1 949 95 95 PHE N N 120.547 0.300 1 950 95 95 PHE H H 9.127 0.030 1 951 95 95 PHE CA C 56.700 0.300 1 952 95 95 PHE HA H 4.844 0.030 1 953 95 95 PHE CB C 41.285 0.300 1 954 95 95 PHE HB3 H 2.997 0.030 2 955 95 95 PHE CD1 C 132.719 0.300 1 956 95 95 PHE HD1 H 7.350 0.030 1 957 95 95 PHE CD2 C 132.719 0.300 1 958 95 95 PHE HD2 H 7.350 0.030 1 959 95 95 PHE CE1 C 130.543 0.300 1 960 95 95 PHE HE1 H 7.141 0.030 1 961 95 95 PHE CE2 C 130.543 0.300 1 962 95 95 PHE HE2 H 7.141 0.030 1 963 95 95 PHE CZ C 129.768 0.300 1 964 95 95 PHE HZ H 7.200 0.030 1 965 95 95 PHE C C 175.219 0.300 1 966 95 95 PHE HB2 H 3.302 0.030 2 967 96 96 GLN N N 120.382 0.300 1 968 96 96 GLN H H 8.896 0.030 1 969 96 96 GLN CA C 55.028 0.300 1 970 96 96 GLN HA H 5.440 0.030 1 971 96 96 GLN CB C 31.867 0.300 1 972 96 96 GLN HB3 H 2.017 0.030 2 973 96 96 GLN CG C 34.585 0.300 1 974 96 96 GLN HG3 H 2.361 0.030 2 975 96 96 GLN NE2 N 112.057 0.300 1 976 96 96 GLN HE21 H 7.338 0.030 2 977 96 96 GLN HE22 H 6.777 0.030 2 978 96 96 GLN C C 175.480 0.300 1 979 96 96 GLN HB2 H 1.942 0.030 2 980 96 96 GLN HG2 H 2.283 0.030 2 981 97 97 PHE N N 121.331 0.300 1 982 97 97 PHE H H 8.822 0.030 1 983 97 97 PHE CA C 56.931 0.300 1 984 97 97 PHE HA H 4.960 0.030 1 985 97 97 PHE CB C 42.133 0.300 1 986 97 97 PHE HB3 H 2.943 0.030 2 987 97 97 PHE CD1 C 131.896 0.300 1 988 97 97 PHE HD1 H 7.008 0.030 1 989 97 97 PHE CD2 C 131.896 0.300 1 990 97 97 PHE HD2 H 7.008 0.030 1 991 97 97 PHE CE1 C 130.959 0.300 1 992 97 97 PHE HE1 H 7.053 0.030 1 993 97 97 PHE CE2 C 130.959 0.300 1 994 97 97 PHE HE2 H 7.053 0.030 1 995 97 97 PHE CZ C 129.358 0.300 1 996 97 97 PHE HZ H 7.082 0.030 1 997 97 97 PHE C C 173.780 0.300 1 998 97 97 PHE HB2 H 3.136 0.030 2 999 98 98 THR N N 121.160 0.300 1 1000 98 98 THR H H 8.907 0.030 1 1001 98 98 THR CA C 63.381 0.300 1 1002 98 98 THR HA H 4.487 0.030 1 1003 98 98 THR CB C 69.599 0.300 1 1004 98 98 THR HB H 3.998 0.030 1 1005 98 98 THR CG2 C 22.183 0.300 1 1006 98 98 THR HG2 H 1.081 0.030 1 1007 98 98 THR C C 173.058 0.300 1 1008 99 99 VAL N N 128.111 0.300 1 1009 99 99 VAL H H 8.240 0.030 1 1010 99 99 VAL CA C 61.670 0.300 1 1011 99 99 VAL HA H 4.271 0.030 1 1012 99 99 VAL CB C 32.962 0.300 1 1013 99 99 VAL HB H 2.418 0.030 1 1014 99 99 VAL CG1 C 21.855 0.300 2 1015 99 99 VAL HG1 H 0.907 0.030 1 1016 99 99 VAL CG2 C 21.959 0.300 2 1017 99 99 VAL HG2 H 0.639 0.030 1 1018 99 99 VAL C C 176.689 0.300 1 1019 100 100 GLY N N 118.412 0.300 1 1020 100 100 GLY H H 8.946 0.030 1 1021 100 100 GLY CA C 44.504 0.300 1 1022 100 100 GLY HA3 H 4.506 0.030 2 1023 100 100 GLY C C 170.474 0.300 1 1024 100 100 GLY HA2 H 4.136 0.030 2 1025 101 101 PRO CA C 62.588 0.300 1 1026 101 101 PRO HA H 4.525 0.030 1 1027 101 101 PRO CB C 32.641 0.300 1 1028 101 101 PRO HB3 H 2.343 0.030 2 1029 101 101 PRO CG C 26.835 0.300 1 1030 101 101 PRO HG3 H 1.960 0.030 2 1031 101 101 PRO CD C 49.701 0.300 1 1032 101 101 PRO HD3 H 3.662 0.030 2 1033 101 101 PRO C C 176.696 0.300 1 1034 101 101 PRO HB2 H 1.986 0.030 2 1035 101 101 PRO HD2 H 3.625 0.030 2 1036 101 101 PRO HG2 H 2.070 0.030 2 1037 102 102 LEU N N 121.326 0.300 1 1038 102 102 LEU H H 8.374 0.030 1 1039 102 102 LEU CA C 55.855 0.300 1 1040 102 102 LEU HA H 4.221 0.030 1 1041 102 102 LEU CB C 42.652 0.300 1 1042 102 102 LEU HB3 H 1.601 0.030 1 1043 102 102 LEU CG C 27.034 0.300 1 1044 102 102 LEU HG H 1.641 0.030 1 1045 102 102 LEU CD1 C 24.448 0.300 2 1046 102 102 LEU HD1 H 0.880 0.030 1 1047 102 102 LEU CD2 C 24.674 0.300 2 1048 102 102 LEU HD2 H 0.916 0.030 1 1049 102 102 LEU C C 178.005 0.300 1 1050 102 102 LEU HB2 H 1.601 0.030 1 1051 103 103 GLY N N 110.870 0.300 1 1052 103 103 GLY H H 8.481 0.030 1 1053 103 103 GLY CA C 45.208 0.300 1 1054 103 103 GLY HA3 H 3.927 0.030 2 1055 103 103 GLY C C 174.126 0.300 1 1056 103 103 GLY HA2 H 3.991 0.030 2 1057 104 104 GLU N N 120.771 0.300 1 1058 104 104 GLU H H 8.308 0.030 1 1059 104 104 GLU CA C 56.713 0.300 1 1060 104 104 GLU HA H 4.318 0.030 1 1061 104 104 GLU CB C 30.470 0.300 1 1062 104 104 GLU HB3 H 2.093 0.030 2 1063 104 104 GLU CG C 36.283 0.300 1 1064 104 104 GLU HG3 H 2.235 0.030 1 1065 104 104 GLU C C 177.052 0.300 1 1066 104 104 GLU HB2 H 1.937 0.030 2 1067 104 104 GLU HG2 H 2.235 0.030 1 1068 105 105 GLY N N 110.589 0.300 1 1069 105 105 GLY H H 8.546 0.030 1 1070 105 105 GLY CA C 45.256 0.300 1 1071 105 105 GLY HA3 H 3.925 0.030 2 1072 105 105 GLY C C 173.795 0.300 1 1073 105 105 GLY HA2 H 3.992 0.030 2 1074 106 106 GLY N N 115.198 0.300 1 1075 106 106 GLY H H 7.966 0.030 1 1076 106 106 GLY CA C 46.047 0.300 1 1077 106 106 GLY HA3 H 3.766 0.030 1 1078 106 106 GLY C C 179.119 0.300 1 1079 106 106 GLY HA2 H 3.766 0.030 1 stop_ save_