data_10161 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the 22th filamin domain from human Filamin-B ; _BMRB_accession_number 10161 _BMRB_flat_file_name bmr10161.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" 567 "13C chemical shifts" 429 "15N chemical shifts" 99 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 22th 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, Filamin 22' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; GSSGSSGSDDARRLTVMSLQ ESGLKVNQPASFAIRLNGAK GKIDAKVHSPSGAVEECHVS ELEPDKYAVRFIPHENGVHT IDVKFNGSHVVGSPFKVRVG EPGQAG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 SER 9 ASP 10 ASP 11 ALA 12 ARG 13 ARG 14 LEU 15 THR 16 VAL 17 MET 18 SER 19 LEU 20 GLN 21 GLU 22 SER 23 GLY 24 LEU 25 LYS 26 VAL 27 ASN 28 GLN 29 PRO 30 ALA 31 SER 32 PHE 33 ALA 34 ILE 35 ARG 36 LEU 37 ASN 38 GLY 39 ALA 40 LYS 41 GLY 42 LYS 43 ILE 44 ASP 45 ALA 46 LYS 47 VAL 48 HIS 49 SER 50 PRO 51 SER 52 GLY 53 ALA 54 VAL 55 GLU 56 GLU 57 CYS 58 HIS 59 VAL 60 SER 61 GLU 62 LEU 63 GLU 64 PRO 65 ASP 66 LYS 67 TYR 68 ALA 69 VAL 70 ARG 71 PHE 72 ILE 73 PRO 74 HIS 75 GLU 76 ASN 77 GLY 78 VAL 79 HIS 80 THR 81 ILE 82 ASP 83 VAL 84 LYS 85 PHE 86 ASN 87 GLY 88 SER 89 HIS 90 VAL 91 VAL 92 GLY 93 SER 94 PRO 95 PHE 96 LYS 97 VAL 98 ARG 99 VAL 100 GLY 101 GLU 102 PRO 103 GLY 104 GLN 105 ALA 106 GLY 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 2EEB "Solution Structure Of The 22th Filamin Domain From Human Filamin-B" 100.00 106 100.00 100.00 3.36e-69 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'cell free synthesis' . . . . plasmid P060619-17 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 1.20 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM . NaCl 100 mM . d-DTT 1 mM . NaN3 0.02 % . D2O 10 % . H2O 90 % . 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 8 8 SER CA C 59.066 0.300 1 2 8 8 SER HA H 4.444 0.030 1 3 8 8 SER CB C 63.749 0.300 1 4 8 8 SER HB3 H 3.920 0.030 1 5 8 8 SER C C 174.832 0.300 1 6 8 8 SER HB2 H 3.920 0.030 1 7 9 9 ASP N N 122.244 0.300 1 8 9 9 ASP H H 8.460 0.030 1 9 9 9 ASP CA C 54.943 0.300 1 10 9 9 ASP HA H 4.730 0.030 1 11 9 9 ASP CB C 41.125 0.300 1 12 9 9 ASP HB3 H 2.788 0.030 2 13 9 9 ASP C C 176.845 0.300 1 14 9 9 ASP HB2 H 2.749 0.030 2 15 10 10 ASP N N 120.929 0.300 1 16 10 10 ASP H H 8.121 0.030 1 17 10 10 ASP CA C 55.841 0.300 1 18 10 10 ASP HA H 4.523 0.030 1 19 10 10 ASP CB C 41.834 0.300 1 20 10 10 ASP HB3 H 2.797 0.030 2 21 10 10 ASP C C 177.047 0.300 1 22 10 10 ASP HB2 H 2.745 0.030 2 23 11 11 ALA N N 122.815 0.300 1 24 11 11 ALA H H 8.520 0.030 1 25 11 11 ALA CA C 54.828 0.300 1 26 11 11 ALA HA H 4.004 0.030 1 27 11 11 ALA CB C 19.454 0.300 1 28 11 11 ALA HB H 1.598 0.030 1 29 11 11 ALA C C 179.280 0.300 1 30 12 12 ARG N N 115.782 0.300 1 31 12 12 ARG H H 8.159 0.030 1 32 12 12 ARG CA C 57.578 0.300 1 33 12 12 ARG HA H 4.310 0.030 1 34 12 12 ARG CB C 29.817 0.300 1 35 12 12 ARG HB3 H 1.974 0.030 2 36 12 12 ARG CG C 27.679 0.300 1 37 12 12 ARG HG3 H 1.708 0.030 2 38 12 12 ARG CD C 43.343 0.300 1 39 12 12 ARG HD3 H 3.242 0.030 1 40 12 12 ARG C C 176.412 0.300 1 41 12 12 ARG HB2 H 1.904 0.030 2 42 12 12 ARG HD2 H 3.242 0.030 1 43 12 12 ARG HG2 H 1.769 0.030 2 44 13 13 ARG N N 117.438 0.300 1 45 13 13 ARG H H 7.858 0.030 1 46 13 13 ARG CA C 56.855 0.300 1 47 13 13 ARG HA H 4.183 0.030 1 48 13 13 ARG CB C 30.976 0.300 1 49 13 13 ARG HB3 H 1.980 0.030 2 50 13 13 ARG CG C 27.538 0.300 1 51 13 13 ARG HG3 H 1.806 0.030 2 52 13 13 ARG CD C 43.859 0.300 1 53 13 13 ARG HD3 H 3.287 0.030 2 54 13 13 ARG C C 176.451 0.300 1 55 13 13 ARG HB2 H 1.808 0.030 2 56 13 13 ARG HD2 H 3.159 0.030 2 57 13 13 ARG HG2 H 1.712 0.030 2 58 14 14 LEU N N 121.077 0.300 1 59 14 14 LEU H H 6.925 0.030 1 60 14 14 LEU CA C 56.582 0.300 1 61 14 14 LEU HA H 4.394 0.030 1 62 14 14 LEU CB C 42.968 0.300 1 63 14 14 LEU HB3 H 1.415 0.030 2 64 14 14 LEU CG C 30.063 0.300 1 65 14 14 LEU HG H 1.523 0.030 1 66 14 14 LEU CD1 C 23.109 0.300 2 67 14 14 LEU HD1 H 0.129 0.030 1 68 14 14 LEU CD2 C 26.553 0.300 2 69 14 14 LEU HD2 H 0.360 0.030 1 70 14 14 LEU C C 177.296 0.300 1 71 14 14 LEU HB2 H 1.522 0.030 2 72 15 15 THR N N 115.028 0.300 1 73 15 15 THR H H 8.716 0.030 1 74 15 15 THR CA C 61.169 0.300 1 75 15 15 THR HA H 4.667 0.030 1 76 15 15 THR CB C 71.348 0.300 1 77 15 15 THR HB H 4.014 0.030 1 78 15 15 THR CG2 C 22.532 0.300 1 79 15 15 THR HG2 H 1.210 0.030 1 80 15 15 THR C C 173.454 0.300 1 81 16 16 VAL N N 126.736 0.300 1 82 16 16 VAL H H 8.727 0.030 1 83 16 16 VAL CA C 62.600 0.300 1 84 16 16 VAL HA H 4.539 0.030 1 85 16 16 VAL CB C 32.521 0.300 1 86 16 16 VAL HB H 2.023 0.030 1 87 16 16 VAL CG1 C 21.402 0.300 2 88 16 16 VAL HG1 H 0.648 0.030 1 89 16 16 VAL CG2 C 21.908 0.300 2 90 16 16 VAL HG2 H 1.010 0.030 1 91 16 16 VAL C C 175.348 0.300 1 92 17 17 MET N N 126.444 0.300 1 93 17 17 MET H H 9.255 0.030 1 94 17 17 MET CA C 54.872 0.300 1 95 17 17 MET HA H 4.806 0.030 1 96 17 17 MET CB C 35.443 0.300 1 97 17 17 MET HB3 H 2.155 0.030 2 98 17 17 MET CG C 31.516 0.300 1 99 17 17 MET HG3 H 2.469 0.030 1 100 17 17 MET CE C 16.974 0.300 1 101 17 17 MET HE H 2.042 0.030 1 102 17 17 MET C C 174.681 0.300 1 103 17 17 MET HB2 H 2.014 0.030 2 104 17 17 MET HG2 H 2.469 0.030 1 105 18 18 SER N N 112.443 0.300 1 106 18 18 SER H H 8.568 0.030 1 107 18 18 SER CA C 58.711 0.300 1 108 18 18 SER HA H 4.018 0.030 1 109 18 18 SER CB C 62.009 0.300 1 110 18 18 SER HB3 H 4.121 0.030 2 111 18 18 SER C C 173.373 0.300 1 112 18 18 SER HB2 H 3.960 0.030 2 113 19 19 LEU N N 122.011 0.300 1 114 19 19 LEU H H 7.996 0.030 1 115 19 19 LEU CA C 54.978 0.300 1 116 19 19 LEU HA H 4.283 0.030 1 117 19 19 LEU CB C 41.955 0.300 1 118 19 19 LEU HB3 H 0.714 0.030 2 119 19 19 LEU CG C 27.014 0.300 1 120 19 19 LEU HG H 0.971 0.030 1 121 19 19 LEU CD1 C 23.302 0.300 2 122 19 19 LEU HD1 H 0.048 0.030 1 123 19 19 LEU CD2 C 24.899 0.300 2 124 19 19 LEU HD2 H 0.151 0.030 1 125 19 19 LEU C C 176.135 0.300 1 126 19 19 LEU HB2 H 1.428 0.030 2 127 20 20 GLN N N 127.739 0.300 1 128 20 20 GLN H H 8.669 0.030 1 129 20 20 GLN CA C 55.617 0.300 1 130 20 20 GLN HA H 4.400 0.030 1 131 20 20 GLN CB C 29.298 0.300 1 132 20 20 GLN HB3 H 2.152 0.030 2 133 20 20 GLN CG C 33.791 0.300 1 134 20 20 GLN HG3 H 2.482 0.030 2 135 20 20 GLN NE2 N 111.476 0.300 1 136 20 20 GLN HE21 H 7.552 0.030 2 137 20 20 GLN HE22 H 6.833 0.030 2 138 20 20 GLN C C 175.033 0.300 1 139 20 20 GLN HB2 H 2.053 0.030 2 140 20 20 GLN HG2 H 2.432 0.030 2 141 21 21 GLU N N 121.152 0.300 1 142 21 21 GLU H H 8.546 0.030 1 143 21 21 GLU CA C 57.598 0.300 1 144 21 21 GLU HA H 4.310 0.030 1 145 21 21 GLU CB C 30.764 0.300 1 146 21 21 GLU HB3 H 2.094 0.030 2 147 21 21 GLU CG C 36.941 0.300 1 148 21 21 GLU HG3 H 2.327 0.030 1 149 21 21 GLU C C 176.581 0.300 1 150 21 21 GLU HB2 H 2.257 0.030 2 151 21 21 GLU HG2 H 2.327 0.030 1 152 22 22 SER N N 113.328 0.300 1 153 22 22 SER H H 8.018 0.030 1 154 22 22 SER CA C 57.682 0.300 1 155 22 22 SER HA H 4.997 0.030 1 156 22 22 SER CB C 64.489 0.300 1 157 22 22 SER HB3 H 3.947 0.030 1 158 22 22 SER C C 174.062 0.300 1 159 22 22 SER HB2 H 3.947 0.030 1 160 23 23 GLY N N 109.317 0.300 1 161 23 23 GLY H H 8.828 0.030 1 162 23 23 GLY CA C 45.609 0.300 1 163 23 23 GLY HA3 H 4.116 0.030 2 164 23 23 GLY C C 174.629 0.300 1 165 23 23 GLY HA2 H 3.832 0.030 2 166 24 24 LEU N N 120.545 0.300 1 167 24 24 LEU H H 7.559 0.030 1 168 24 24 LEU CA C 55.569 0.300 1 169 24 24 LEU HA H 4.310 0.030 1 170 24 24 LEU CB C 42.978 0.300 1 171 24 24 LEU HB3 H 1.513 0.030 2 172 24 24 LEU CG C 28.396 0.300 1 173 24 24 LEU HG H 1.577 0.030 1 174 24 24 LEU CD1 C 25.313 0.300 2 175 24 24 LEU HD1 H 0.753 0.030 1 176 24 24 LEU CD2 C 24.131 0.300 2 177 24 24 LEU HD2 H 0.785 0.030 1 178 24 24 LEU C C 176.704 0.300 1 179 24 24 LEU HB2 H 1.751 0.030 2 180 25 25 LYS N N 122.188 0.300 1 181 25 25 LYS H H 8.828 0.030 1 182 25 25 LYS CA C 54.686 0.300 1 183 25 25 LYS HA H 4.676 0.030 1 184 25 25 LYS CB C 35.736 0.300 1 185 25 25 LYS HB3 H 1.449 0.030 2 186 25 25 LYS CG C 25.077 0.300 1 187 25 25 LYS HG3 H 1.388 0.030 1 188 25 25 LYS CD C 29.008 0.300 1 189 25 25 LYS HD3 H 1.618 0.030 1 190 25 25 LYS CE C 42.330 0.300 1 191 25 25 LYS HE3 H 2.977 0.030 1 192 25 25 LYS C C 175.885 0.300 1 193 25 25 LYS HB2 H 1.700 0.030 2 194 25 25 LYS HD2 H 1.618 0.030 1 195 25 25 LYS HE2 H 2.977 0.030 1 196 25 25 LYS HG2 H 1.388 0.030 1 197 26 26 VAL N N 121.689 0.300 1 198 26 26 VAL H H 8.503 0.030 1 199 26 26 VAL CA C 64.069 0.300 1 200 26 26 VAL HA H 3.218 0.030 1 201 26 26 VAL CB C 31.636 0.300 1 202 26 26 VAL HB H 1.785 0.030 1 203 26 26 VAL CG1 C 21.875 0.300 2 204 26 26 VAL HG1 H 0.709 0.030 1 205 26 26 VAL CG2 C 20.900 0.300 2 206 26 26 VAL HG2 H 0.775 0.030 1 207 26 26 VAL C C 175.837 0.300 1 208 27 27 ASN N N 116.772 0.300 1 209 27 27 ASN H H 8.682 0.030 1 210 27 27 ASN CA C 55.183 0.300 1 211 27 27 ASN HA H 4.138 0.030 1 212 27 27 ASN CB C 37.242 0.300 1 213 27 27 ASN HB3 H 3.076 0.030 1 214 27 27 ASN ND2 N 113.893 0.300 1 215 27 27 ASN HD21 H 7.676 0.030 2 216 27 27 ASN HD22 H 7.032 0.030 2 217 27 27 ASN C C 173.308 0.300 1 218 27 27 ASN HB2 H 3.076 0.030 1 219 28 28 GLN N N 118.793 0.300 1 220 28 28 GLN H H 7.544 0.030 1 221 28 28 GLN CA C 52.212 0.300 1 222 28 28 GLN HA H 4.893 0.030 1 223 28 28 GLN CB C 30.060 0.300 1 224 28 28 GLN HB3 H 2.138 0.030 2 225 28 28 GLN CG C 33.342 0.300 1 226 28 28 GLN HG3 H 2.257 0.030 1 227 28 28 GLN NE2 N 112.210 0.300 1 228 28 28 GLN HE21 H 7.550 0.030 2 229 28 28 GLN HE22 H 6.890 0.030 2 230 28 28 GLN C C 173.078 0.300 1 231 28 28 GLN HB2 H 1.742 0.030 2 232 28 28 GLN HG2 H 2.257 0.030 1 233 29 29 PRO CA C 63.563 0.300 1 234 29 29 PRO HA H 4.294 0.030 1 235 29 29 PRO CB C 31.874 0.300 1 236 29 29 PRO HB3 H 1.961 0.030 2 237 29 29 PRO CG C 27.740 0.300 1 238 29 29 PRO HG3 H 1.851 0.030 2 239 29 29 PRO CD C 50.479 0.300 1 240 29 29 PRO HD3 H 3.784 0.030 2 241 29 29 PRO C C 175.250 0.300 1 242 29 29 PRO HB2 H 1.775 0.030 2 243 29 29 PRO HD2 H 3.660 0.030 2 244 29 29 PRO HG2 H 2.086 0.030 2 245 30 30 ALA N N 128.803 0.300 1 246 30 30 ALA H H 8.887 0.030 1 247 30 30 ALA CA C 50.558 0.300 1 248 30 30 ALA HA H 4.539 0.030 1 249 30 30 ALA CB C 21.602 0.300 1 250 30 30 ALA HB H 0.669 0.030 1 251 30 30 ALA C C 175.510 0.300 1 252 31 31 SER N N 112.512 0.300 1 253 31 31 SER H H 8.214 0.030 1 254 31 31 SER CA C 56.701 0.300 1 255 31 31 SER HA H 5.832 0.030 1 256 31 31 SER CB C 66.721 0.300 1 257 31 31 SER HB3 H 3.720 0.030 2 258 31 31 SER C C 173.379 0.300 1 259 31 31 SER HB2 H 3.651 0.030 2 260 32 32 PHE N N 119.232 0.300 1 261 32 32 PHE H H 8.798 0.030 1 262 32 32 PHE CA C 56.218 0.300 1 263 32 32 PHE HA H 4.925 0.030 1 264 32 32 PHE CB C 39.752 0.300 1 265 32 32 PHE HB3 H 3.249 0.030 2 266 32 32 PHE CD1 C 133.249 0.300 1 267 32 32 PHE HD1 H 7.044 0.030 1 268 32 32 PHE CD2 C 133.249 0.300 1 269 32 32 PHE HD2 H 7.044 0.030 1 270 32 32 PHE CE1 C 129.678 0.300 1 271 32 32 PHE HE1 H 6.882 0.030 1 272 32 32 PHE CE2 C 129.678 0.300 1 273 32 32 PHE HE2 H 6.882 0.030 1 274 32 32 PHE CZ C 128.600 0.300 1 275 32 32 PHE HZ H 6.822 0.030 1 276 32 32 PHE C C 172.709 0.300 1 277 32 32 PHE HB2 H 3.065 0.030 2 278 33 33 ALA N N 122.788 0.300 1 279 33 33 ALA H H 8.827 0.030 1 280 33 33 ALA CA C 50.616 0.300 1 281 33 33 ALA HA H 5.654 0.030 1 282 33 33 ALA CB C 22.616 0.300 1 283 33 33 ALA HB H 1.304 0.030 1 284 33 33 ALA C C 175.770 0.300 1 285 34 34 ILE N N 118.542 0.300 1 286 34 34 ILE H H 9.194 0.030 1 287 34 34 ILE CA C 59.486 0.300 1 288 34 34 ILE HA H 4.978 0.030 1 289 34 34 ILE CB C 42.577 0.300 1 290 34 34 ILE HB H 1.572 0.030 1 291 34 34 ILE CG1 C 27.709 0.300 1 292 34 34 ILE HG13 H 1.580 0.030 2 293 34 34 ILE CG2 C 17.872 0.300 1 294 34 34 ILE HG2 H 0.726 0.030 1 295 34 34 ILE CD1 C 15.321 0.300 1 296 34 34 ILE HD1 H 0.795 0.030 1 297 34 34 ILE C C 174.924 0.300 1 298 34 34 ILE HG12 H 1.127 0.030 2 299 35 35 ARG N N 126.774 0.300 1 300 35 35 ARG H H 9.038 0.030 1 301 35 35 ARG CA C 54.096 0.300 1 302 35 35 ARG HA H 5.283 0.030 1 303 35 35 ARG CB C 32.039 0.300 1 304 35 35 ARG HB3 H 1.961 0.030 2 305 35 35 ARG CG C 27.775 0.300 1 306 35 35 ARG HG3 H 1.767 0.030 2 307 35 35 ARG CD C 43.395 0.300 1 308 35 35 ARG HD3 H 3.291 0.030 1 309 35 35 ARG C C 175.959 0.300 1 310 35 35 ARG HB2 H 1.736 0.030 2 311 35 35 ARG HD2 H 3.291 0.030 1 312 35 35 ARG HG2 H 1.586 0.030 2 313 36 36 LEU N N 123.887 0.300 1 314 36 36 LEU H H 8.648 0.030 1 315 36 36 LEU CA C 56.318 0.300 1 316 36 36 LEU HA H 4.037 0.030 1 317 36 36 LEU CB C 41.028 0.300 1 318 36 36 LEU HB3 H 1.616 0.030 2 319 36 36 LEU CG C 28.171 0.300 1 320 36 36 LEU HG H 1.468 0.030 1 321 36 36 LEU CD1 C 25.900 0.300 2 322 36 36 LEU HD1 H 0.913 0.030 1 323 36 36 LEU CD2 C 23.603 0.300 2 324 36 36 LEU HD2 H 0.552 0.030 1 325 36 36 LEU C C 177.292 0.300 1 326 36 36 LEU HB2 H 1.919 0.030 2 327 37 37 ASN N N 115.087 0.300 1 328 37 37 ASN H H 8.594 0.030 1 329 37 37 ASN CA C 54.182 0.300 1 330 37 37 ASN HA H 4.407 0.030 1 331 37 37 ASN CB C 37.687 0.300 1 332 37 37 ASN HB3 H 2.781 0.030 2 333 37 37 ASN ND2 N 117.435 0.300 1 334 37 37 ASN HD21 H 7.998 0.030 2 335 37 37 ASN HD22 H 6.914 0.030 2 336 37 37 ASN C C 176.277 0.300 1 337 37 37 ASN HB2 H 2.921 0.030 2 338 38 38 GLY N N 106.329 0.300 1 339 38 38 GLY H H 9.506 0.030 1 340 38 38 GLY CA C 45.290 0.300 1 341 38 38 GLY HA3 H 4.156 0.030 2 342 38 38 GLY C C 174.483 0.300 1 343 38 38 GLY HA2 H 3.617 0.030 2 344 39 39 ALA N N 124.015 0.300 1 345 39 39 ALA H H 7.483 0.030 1 346 39 39 ALA CA C 52.396 0.300 1 347 39 39 ALA HA H 4.280 0.030 1 348 39 39 ALA CB C 20.424 0.300 1 349 39 39 ALA HB H 1.169 0.030 1 350 39 39 ALA C C 176.275 0.300 1 351 40 40 LYS N N 119.513 0.300 1 352 40 40 LYS H H 8.685 0.030 1 353 40 40 LYS CA C 54.696 0.300 1 354 40 40 LYS HA H 4.811 0.030 1 355 40 40 LYS CB C 34.324 0.300 1 356 40 40 LYS HB3 H 1.768 0.030 1 357 40 40 LYS CG C 24.480 0.300 1 358 40 40 LYS HG3 H 1.495 0.030 2 359 40 40 LYS CD C 28.950 0.300 1 360 40 40 LYS HD3 H 1.716 0.030 2 361 40 40 LYS CE C 42.341 0.300 1 362 40 40 LYS HE3 H 3.013 0.030 1 363 40 40 LYS C C 176.004 0.300 1 364 40 40 LYS HB2 H 1.768 0.030 1 365 40 40 LYS HD2 H 1.679 0.030 2 366 40 40 LYS HE2 H 3.013 0.030 1 367 40 40 LYS HG2 H 1.399 0.030 2 368 41 41 GLY N N 111.941 0.300 1 369 41 41 GLY H H 8.398 0.030 1 370 41 41 GLY CA C 45.887 0.300 1 371 41 41 GLY HA3 H 3.722 0.030 1 372 41 41 GLY C C 171.021 0.300 1 373 41 41 GLY HA2 H 3.722 0.030 1 374 42 42 LYS N N 119.600 0.300 1 375 42 42 LYS H H 7.293 0.030 1 376 42 42 LYS CA C 54.522 0.300 1 377 42 42 LYS HA H 4.467 0.030 1 378 42 42 LYS CB C 34.979 0.300 1 379 42 42 LYS HB3 H 1.629 0.030 2 380 42 42 LYS CG C 24.652 0.300 1 381 42 42 LYS HG3 H 1.232 0.030 1 382 42 42 LYS CD C 29.008 0.300 1 383 42 42 LYS HD3 H 1.621 0.030 2 384 42 42 LYS CE C 42.218 0.300 1 385 42 42 LYS HE3 H 2.950 0.030 1 386 42 42 LYS C C 175.675 0.300 1 387 42 42 LYS HB2 H 1.534 0.030 2 388 42 42 LYS HD2 H 1.586 0.030 2 389 42 42 LYS HE2 H 2.950 0.030 1 390 42 42 LYS HG2 H 1.232 0.030 1 391 43 43 ILE N N 127.421 0.300 1 392 43 43 ILE H H 8.706 0.030 1 393 43 43 ILE CA C 60.336 0.300 1 394 43 43 ILE HA H 4.695 0.030 1 395 43 43 ILE CB C 39.322 0.300 1 396 43 43 ILE HB H 1.565 0.030 1 397 43 43 ILE CG1 C 28.426 0.300 1 398 43 43 ILE HG13 H 1.574 0.030 2 399 43 43 ILE CG2 C 17.365 0.300 1 400 43 43 ILE HG2 H 0.680 0.030 1 401 43 43 ILE CD1 C 13.855 0.300 1 402 43 43 ILE HD1 H 0.409 0.030 1 403 43 43 ILE C C 174.542 0.300 1 404 43 43 ILE HG12 H 0.786 0.030 2 405 44 44 ASP N N 127.995 0.300 1 406 44 44 ASP H H 8.861 0.030 1 407 44 44 ASP CA C 53.245 0.300 1 408 44 44 ASP HA H 4.817 0.030 1 409 44 44 ASP CB C 44.577 0.300 1 410 44 44 ASP HB3 H 2.564 0.030 2 411 44 44 ASP C C 173.768 0.300 1 412 44 44 ASP HB2 H 2.364 0.030 2 413 45 45 ALA N N 127.601 0.300 1 414 45 45 ALA H H 8.819 0.030 1 415 45 45 ALA CA C 50.180 0.300 1 416 45 45 ALA HA H 5.859 0.030 1 417 45 45 ALA CB C 21.379 0.300 1 418 45 45 ALA HB H 1.167 0.030 1 419 45 45 ALA C C 175.393 0.300 1 420 46 46 LYS N N 122.427 0.300 1 421 46 46 LYS H H 8.723 0.030 1 422 46 46 LYS CA C 55.090 0.300 1 423 46 46 LYS HA H 5.057 0.030 1 424 46 46 LYS CB C 37.534 0.300 1 425 46 46 LYS HB3 H 1.478 0.030 2 426 46 46 LYS CG C 25.162 0.300 1 427 46 46 LYS HG3 H 1.237 0.030 1 428 46 46 LYS CD C 29.258 0.300 1 429 46 46 LYS HD3 H 1.515 0.030 1 430 46 46 LYS CE C 42.065 0.300 1 431 46 46 LYS HE3 H 2.931 0.030 1 432 46 46 LYS C C 173.473 0.300 1 433 46 46 LYS HB2 H 1.618 0.030 2 434 46 46 LYS HD2 H 1.515 0.030 1 435 46 46 LYS HE2 H 2.931 0.030 1 436 46 46 LYS HG2 H 1.237 0.030 1 437 47 47 VAL N N 120.177 0.300 1 438 47 47 VAL H H 8.989 0.030 1 439 47 47 VAL CA C 59.152 0.300 1 440 47 47 VAL HA H 4.875 0.030 1 441 47 47 VAL CB C 34.502 0.300 1 442 47 47 VAL HB H 1.392 0.030 1 443 47 47 VAL CG1 C 20.123 0.300 2 444 47 47 VAL HG1 H 0.775 0.030 1 445 47 47 VAL CG2 C 21.871 0.300 2 446 47 47 VAL HG2 H 0.353 0.030 1 447 47 47 VAL C C 173.786 0.300 1 448 48 48 HIS N N 127.949 0.300 1 449 48 48 HIS H H 9.661 0.030 1 450 48 48 HIS CA C 53.917 0.300 1 451 48 48 HIS HA H 5.238 0.030 1 452 48 48 HIS CB C 30.549 0.300 1 453 48 48 HIS HB3 H 3.049 0.030 2 454 48 48 HIS CD2 C 119.830 0.300 1 455 48 48 HIS HD2 H 6.826 0.030 1 456 48 48 HIS CE1 C 136.450 0.300 1 457 48 48 HIS HE1 H 8.051 0.030 1 458 48 48 HIS C C 175.556 0.300 1 459 48 48 HIS HB2 H 3.252 0.030 2 460 49 49 SER N N 121.639 0.300 1 461 49 49 SER H H 9.114 0.030 1 462 49 49 SER CA C 56.693 0.300 1 463 49 49 SER HA H 4.391 0.030 1 464 49 49 SER CB C 63.160 0.300 1 465 49 49 SER HB3 H 4.059 0.030 2 466 49 49 SER C C 174.390 0.300 1 467 49 49 SER HB2 H 3.982 0.030 2 468 50 50 PRO CA C 65.732 0.300 1 469 50 50 PRO HA H 4.247 0.030 1 470 50 50 PRO CB C 31.516 0.300 1 471 50 50 PRO HB3 H 2.445 0.030 2 472 50 50 PRO CG C 26.653 0.300 1 473 50 50 PRO HG3 H 2.046 0.030 2 474 50 50 PRO CD C 49.410 0.300 1 475 50 50 PRO HD3 H 1.931 0.030 2 476 50 50 PRO C C 177.969 0.300 1 477 50 50 PRO HB2 H 1.958 0.030 2 478 50 50 PRO HD2 H 3.216 0.030 2 479 50 50 PRO HG2 H 1.782 0.030 2 480 51 51 SER N N 110.808 0.300 1 481 51 51 SER H H 8.539 0.030 1 482 51 51 SER CA C 59.311 0.300 1 483 51 51 SER HA H 4.331 0.030 1 484 51 51 SER CB C 62.767 0.300 1 485 51 51 SER HB3 H 4.033 0.030 1 486 51 51 SER C C 175.339 0.300 1 487 51 51 SER HB2 H 4.033 0.030 1 488 52 52 GLY N N 110.692 0.300 1 489 52 52 GLY H H 8.181 0.030 1 490 52 52 GLY CA C 44.862 0.300 1 491 52 52 GLY HA3 H 4.444 0.030 2 492 52 52 GLY C C 174.389 0.300 1 493 52 52 GLY HA2 H 3.634 0.030 2 494 53 53 ALA N N 124.417 0.300 1 495 53 53 ALA H H 7.419 0.030 1 496 53 53 ALA CA C 52.538 0.300 1 497 53 53 ALA HA H 4.373 0.030 1 498 53 53 ALA CB C 19.207 0.300 1 499 53 53 ALA HB H 1.402 0.030 1 500 53 53 ALA C C 176.519 0.300 1 501 54 54 VAL N N 121.228 0.300 1 502 54 54 VAL H H 8.429 0.030 1 503 54 54 VAL CA C 60.672 0.300 1 504 54 54 VAL HA H 4.980 0.030 1 505 54 54 VAL CB C 33.933 0.300 1 506 54 54 VAL HB H 1.804 0.030 1 507 54 54 VAL CG1 C 20.792 0.300 2 508 54 54 VAL HG1 H 0.602 0.030 1 509 54 54 VAL CG2 C 21.617 0.300 2 510 54 54 VAL HG2 H 0.686 0.030 1 511 54 54 VAL C C 175.443 0.300 1 512 55 55 GLU N N 126.290 0.300 1 513 55 55 GLU H H 8.640 0.030 1 514 55 55 GLU CA C 54.306 0.300 1 515 55 55 GLU HA H 4.754 0.030 1 516 55 55 GLU CB C 33.612 0.300 1 517 55 55 GLU HB3 H 2.081 0.030 2 518 55 55 GLU CG C 36.178 0.300 1 519 55 55 GLU HG3 H 2.336 0.030 1 520 55 55 GLU C C 175.073 0.300 1 521 55 55 GLU HB2 H 1.928 0.030 2 522 55 55 GLU HG2 H 2.336 0.030 1 523 56 56 GLU N N 123.200 0.300 1 524 56 56 GLU H H 8.878 0.030 1 525 56 56 GLU CA C 56.966 0.300 1 526 56 56 GLU HA H 4.479 0.030 1 527 56 56 GLU CB C 30.258 0.300 1 528 56 56 GLU HB3 H 2.140 0.030 2 529 56 56 GLU CG C 36.407 0.300 1 530 56 56 GLU HG3 H 2.406 0.030 1 531 56 56 GLU C C 177.592 0.300 1 532 56 56 GLU HB2 H 2.029 0.030 2 533 56 56 GLU HG2 H 2.406 0.030 1 534 57 57 CYS N N 121.919 0.300 1 535 57 57 CYS H H 8.496 0.030 1 536 57 57 CYS CA C 59.030 0.300 1 537 57 57 CYS HA H 4.690 0.030 1 538 57 57 CYS CB C 29.620 0.300 1 539 57 57 CYS HB3 H 2.908 0.030 2 540 57 57 CYS C C 173.871 0.300 1 541 57 57 CYS HB2 H 2.473 0.030 2 542 58 58 HIS N N 123.415 0.300 1 543 58 58 HIS H H 8.961 0.030 1 544 58 58 HIS CA C 56.751 0.300 1 545 58 58 HIS HA H 4.725 0.030 1 546 58 58 HIS CB C 31.813 0.300 1 547 58 58 HIS HB3 H 3.089 0.030 1 548 58 58 HIS CD2 C 119.337 0.300 1 549 58 58 HIS HD2 H 7.002 0.030 1 550 58 58 HIS CE1 C 138.463 0.300 1 551 58 58 HIS HE1 H 7.760 0.030 1 552 58 58 HIS C C 174.903 0.300 1 553 58 58 HIS HB2 H 3.089 0.030 1 554 59 59 VAL N N 128.900 0.300 1 555 59 59 VAL H H 8.521 0.030 1 556 59 59 VAL CA C 61.131 0.300 1 557 59 59 VAL HA H 5.142 0.030 1 558 59 59 VAL CB C 33.825 0.300 1 559 59 59 VAL HB H 1.994 0.030 1 560 59 59 VAL CG1 C 21.962 0.300 1 561 59 59 VAL HG1 H 0.885 0.030 1 562 59 59 VAL CG2 C 21.962 0.300 1 563 59 59 VAL HG2 H 0.887 0.030 1 564 59 59 VAL C C 175.539 0.300 1 565 60 60 SER N N 120.428 0.300 1 566 60 60 SER H H 8.995 0.030 1 567 60 60 SER CA C 56.782 0.300 1 568 60 60 SER HA H 4.823 0.030 1 569 60 60 SER CB C 65.880 0.300 1 570 60 60 SER HB3 H 3.764 0.030 1 571 60 60 SER C C 172.353 0.300 1 572 60 60 SER HB2 H 3.764 0.030 1 573 61 61 GLU N N 125.163 0.300 1 574 61 61 GLU H H 8.894 0.030 1 575 61 61 GLU CA C 57.081 0.300 1 576 61 61 GLU HA H 3.545 0.030 1 577 61 61 GLU CB C 30.675 0.300 1 578 61 61 GLU HB3 H 1.859 0.030 2 579 61 61 GLU CG C 36.865 0.300 1 580 61 61 GLU HG3 H 1.755 0.030 2 581 61 61 GLU C C 176.353 0.300 1 582 61 61 GLU HB2 H 1.703 0.030 2 583 61 61 GLU HG2 H 1.626 0.030 2 584 62 62 LEU N N 129.563 0.300 1 585 62 62 LEU H H 8.800 0.030 1 586 62 62 LEU CA C 56.462 0.300 1 587 62 62 LEU HA H 4.341 0.030 1 588 62 62 LEU CB C 44.020 0.300 1 589 62 62 LEU HB3 H 1.561 0.030 2 590 62 62 LEU CG C 26.875 0.300 1 591 62 62 LEU HG H 1.567 0.030 1 592 62 62 LEU CD1 C 25.238 0.300 2 593 62 62 LEU HD1 H 0.810 0.030 1 594 62 62 LEU CD2 C 22.865 0.300 2 595 62 62 LEU HD2 H 0.811 0.030 1 596 62 62 LEU C C 176.662 0.300 1 597 62 62 LEU HB2 H 1.442 0.030 2 598 63 63 GLU N N 117.143 0.300 1 599 63 63 GLU H H 8.292 0.030 1 600 63 63 GLU CA C 53.777 0.300 1 601 63 63 GLU HA H 4.655 0.030 1 602 63 63 GLU CB C 29.768 0.300 1 603 63 63 GLU HB3 H 2.318 0.030 2 604 63 63 GLU CG C 35.997 0.300 1 605 63 63 GLU HG3 H 1.983 0.030 2 606 63 63 GLU C C 172.058 0.300 1 607 63 63 GLU HB2 H 1.879 0.030 2 608 63 63 GLU HG2 H 2.158 0.030 2 609 64 64 PRO CA C 65.767 0.300 1 610 64 64 PRO HA H 4.227 0.030 1 611 64 64 PRO CB C 31.005 0.300 1 612 64 64 PRO HB3 H 2.304 0.030 2 613 64 64 PRO CG C 28.176 0.300 1 614 64 64 PRO HG3 H 2.147 0.030 2 615 64 64 PRO CD C 49.717 0.300 1 616 64 64 PRO HD3 H 3.760 0.030 2 617 64 64 PRO C C 177.068 0.300 1 618 64 64 PRO HB2 H 1.829 0.030 2 619 64 64 PRO HD2 H 3.595 0.030 2 620 64 64 PRO HG2 H 1.972 0.030 2 621 65 65 ASP N N 118.425 0.300 1 622 65 65 ASP H H 8.965 0.030 1 623 65 65 ASP CA C 55.827 0.300 1 624 65 65 ASP HA H 4.589 0.030 1 625 65 65 ASP CB C 43.713 0.300 1 626 65 65 ASP HB3 H 3.071 0.030 2 627 65 65 ASP C C 174.921 0.300 1 628 65 65 ASP HB2 H 2.692 0.030 2 629 66 66 LYS N N 120.940 0.300 1 630 66 66 LYS H H 8.476 0.030 1 631 66 66 LYS CA C 55.938 0.300 1 632 66 66 LYS HA H 5.476 0.030 1 633 66 66 LYS CB C 36.812 0.300 1 634 66 66 LYS HB3 H 1.591 0.030 2 635 66 66 LYS CG C 25.674 0.300 1 636 66 66 LYS HG3 H 1.273 0.030 2 637 66 66 LYS CD C 29.920 0.300 1 638 66 66 LYS HD3 H 1.563 0.030 1 639 66 66 LYS CE C 42.065 0.300 1 640 66 66 LYS HE3 H 2.812 0.030 2 641 66 66 LYS C C 173.912 0.300 1 642 66 66 LYS HB2 H 1.662 0.030 2 643 66 66 LYS HD2 H 1.563 0.030 1 644 66 66 LYS HE2 H 2.706 0.030 2 645 66 66 LYS HG2 H 1.203 0.030 2 646 67 67 TYR N N 126.047 0.300 1 647 67 67 TYR H H 9.291 0.030 1 648 67 67 TYR CA C 56.589 0.300 1 649 67 67 TYR HA H 5.136 0.030 1 650 67 67 TYR CB C 41.933 0.300 1 651 67 67 TYR HB3 H 2.703 0.030 2 652 67 67 TYR CD1 C 132.110 0.300 1 653 67 67 TYR HD1 H 6.827 0.030 1 654 67 67 TYR CD2 C 132.110 0.300 1 655 67 67 TYR HD2 H 6.827 0.030 1 656 67 67 TYR CE1 C 118.648 0.300 1 657 67 67 TYR HE1 H 6.857 0.030 1 658 67 67 TYR CE2 C 118.648 0.300 1 659 67 67 TYR HE2 H 6.857 0.030 1 660 67 67 TYR C C 174.424 0.300 1 661 67 67 TYR HB2 H 2.527 0.030 2 662 68 68 ALA N N 123.234 0.300 1 663 68 68 ALA H H 9.393 0.030 1 664 68 68 ALA CA C 50.620 0.300 1 665 68 68 ALA HA H 5.002 0.030 1 666 68 68 ALA CB C 21.211 0.300 1 667 68 68 ALA HB H 1.310 0.030 1 668 68 68 ALA C C 176.258 0.300 1 669 69 69 VAL N N 121.910 0.300 1 670 69 69 VAL H H 8.412 0.030 1 671 69 69 VAL CA C 61.147 0.300 1 672 69 69 VAL HA H 4.587 0.030 1 673 69 69 VAL CB C 32.409 0.300 1 674 69 69 VAL HB H 0.345 0.030 1 675 69 69 VAL CG1 C 23.412 0.300 2 676 69 69 VAL HG1 H 0.509 0.030 1 677 69 69 VAL CG2 C 20.723 0.300 2 678 69 69 VAL HG2 H 0.488 0.030 1 679 69 69 VAL C C 174.300 0.300 1 680 70 70 ARG N N 125.218 0.300 1 681 70 70 ARG H H 8.926 0.030 1 682 70 70 ARG CA C 54.404 0.300 1 683 70 70 ARG HA H 5.665 0.030 1 684 70 70 ARG CB C 34.966 0.300 1 685 70 70 ARG HB3 H 1.840 0.030 2 686 70 70 ARG CG C 27.601 0.300 1 687 70 70 ARG HG3 H 1.500 0.030 2 688 70 70 ARG CD C 43.811 0.300 1 689 70 70 ARG HD3 H 3.052 0.030 1 690 70 70 ARG C C 175.124 0.300 1 691 70 70 ARG HB2 H 1.710 0.030 2 692 70 70 ARG HD2 H 3.052 0.030 1 693 70 70 ARG HG2 H 1.558 0.030 2 694 71 71 PHE N N 120.657 0.300 1 695 71 71 PHE H H 8.780 0.030 1 696 71 71 PHE CA C 55.969 0.300 1 697 71 71 PHE HA H 5.082 0.030 1 698 71 71 PHE CB C 41.335 0.300 1 699 71 71 PHE HB3 H 3.389 0.030 2 700 71 71 PHE CD1 C 132.429 0.300 1 701 71 71 PHE HD1 H 6.893 0.030 1 702 71 71 PHE CD2 C 132.429 0.300 1 703 71 71 PHE HD2 H 6.893 0.030 1 704 71 71 PHE CE1 C 130.044 0.300 1 705 71 71 PHE HE1 H 6.791 0.030 1 706 71 71 PHE CE2 C 130.044 0.300 1 707 71 71 PHE HE2 H 6.791 0.030 1 708 71 71 PHE CZ C 128.919 0.300 1 709 71 71 PHE HZ H 6.721 0.030 1 710 71 71 PHE C C 171.920 0.300 1 711 71 71 PHE HB2 H 3.081 0.030 2 712 72 72 ILE N N 120.347 0.300 1 713 72 72 ILE H H 8.714 0.030 1 714 72 72 ILE CA C 57.669 0.300 1 715 72 72 ILE HA H 4.469 0.030 1 716 72 72 ILE CB C 39.824 0.300 1 717 72 72 ILE HB H 1.720 0.030 1 718 72 72 ILE CG1 C 27.740 0.300 1 719 72 72 ILE HG13 H 0.595 0.030 2 720 72 72 ILE CG2 C 17.171 0.300 1 721 72 72 ILE HG2 H 0.476 0.030 1 722 72 72 ILE CD1 C 13.469 0.300 1 723 72 72 ILE HD1 H 0.816 0.030 1 724 72 72 ILE C C 173.612 0.300 1 725 72 72 ILE HG12 H 1.450 0.030 2 726 73 73 PRO CA C 62.050 0.300 1 727 73 73 PRO HA H 4.493 0.030 1 728 73 73 PRO CB C 33.680 0.300 1 729 73 73 PRO HB3 H 1.843 0.030 2 730 73 73 PRO CG C 27.339 0.300 1 731 73 73 PRO HG3 H 1.502 0.030 2 732 73 73 PRO CD C 50.640 0.300 1 733 73 73 PRO HD3 H 3.190 0.030 2 734 73 73 PRO C C 176.990 0.300 1 735 73 73 PRO HB2 H 1.767 0.030 2 736 73 73 PRO HD2 H 4.065 0.030 2 737 73 73 PRO HG2 H 2.025 0.030 2 738 74 74 HIS N N 119.655 0.300 1 739 74 74 HIS H H 10.240 0.030 1 740 74 74 HIS CA C 54.660 0.300 1 741 74 74 HIS HA H 5.035 0.030 1 742 74 74 HIS CB C 30.530 0.300 1 743 74 74 HIS HB3 H 3.498 0.030 2 744 74 74 HIS CD2 C 121.286 0.300 1 745 74 74 HIS HD2 H 7.401 0.030 1 746 74 74 HIS CE1 C 136.679 0.300 1 747 74 74 HIS HE1 H 8.477 0.030 1 748 74 74 HIS C C 173.624 0.300 1 749 74 74 HIS HB2 H 3.270 0.030 2 750 75 75 GLU N N 118.178 0.300 1 751 75 75 GLU H H 7.772 0.030 1 752 75 75 GLU CA C 54.166 0.300 1 753 75 75 GLU HA H 4.654 0.030 1 754 75 75 GLU CB C 33.422 0.300 1 755 75 75 GLU HB3 H 2.203 0.030 2 756 75 75 GLU CG C 35.194 0.300 1 757 75 75 GLU HG3 H 2.199 0.030 2 758 75 75 GLU C C 173.599 0.300 1 759 75 75 GLU HB2 H 2.017 0.030 2 760 75 75 GLU HG2 H 2.348 0.030 2 761 76 76 ASN N N 116.760 0.300 1 762 76 76 ASN H H 8.530 0.030 1 763 76 76 ASN CA C 53.486 0.300 1 764 76 76 ASN HA H 4.606 0.030 1 765 76 76 ASN CB C 40.184 0.300 1 766 76 76 ASN HB3 H 2.687 0.030 2 767 76 76 ASN ND2 N 111.914 0.300 1 768 76 76 ASN HD21 H 7.441 0.030 2 769 76 76 ASN HD22 H 6.797 0.030 2 770 76 76 ASN C C 175.598 0.300 1 771 76 76 ASN HB2 H 2.654 0.030 2 772 77 77 GLY N N 106.497 0.300 1 773 77 77 GLY H H 9.152 0.030 1 774 77 77 GLY CA C 43.752 0.300 1 775 77 77 GLY HA3 H 4.797 0.030 2 776 77 77 GLY C C 176.329 0.300 1 777 77 77 GLY HA2 H 3.897 0.030 2 778 78 78 VAL N N 124.582 0.300 1 779 78 78 VAL H H 9.334 0.030 1 780 78 78 VAL CA C 64.642 0.300 1 781 78 78 VAL HA H 4.399 0.030 1 782 78 78 VAL CB C 31.464 0.300 1 783 78 78 VAL HB H 2.024 0.030 1 784 78 78 VAL CG1 C 21.379 0.300 2 785 78 78 VAL HG1 H 0.836 0.030 1 786 78 78 VAL CG2 C 21.918 0.300 2 787 78 78 VAL HG2 H 0.997 0.030 1 788 78 78 VAL C C 176.269 0.300 1 789 79 79 HIS N N 129.160 0.300 1 790 79 79 HIS H H 9.854 0.030 1 791 79 79 HIS CA C 55.150 0.300 1 792 79 79 HIS HA H 4.921 0.030 1 793 79 79 HIS CB C 30.772 0.300 1 794 79 79 HIS HB3 H 2.796 0.030 1 795 79 79 HIS CD2 C 127.744 0.300 1 796 79 79 HIS HD2 H 6.694 0.030 1 797 79 79 HIS CE1 C 140.130 0.300 1 798 79 79 HIS HE1 H 7.953 0.030 1 799 79 79 HIS C C 174.062 0.300 1 800 79 79 HIS HB2 H 2.796 0.030 1 801 80 80 THR N N 116.006 0.300 1 802 80 80 THR H H 8.526 0.030 1 803 80 80 THR CA C 60.983 0.300 1 804 80 80 THR HA H 5.380 0.030 1 805 80 80 THR CB C 70.590 0.300 1 806 80 80 THR HB H 3.868 0.030 1 807 80 80 THR CG2 C 22.237 0.300 1 808 80 80 THR HG2 H 1.044 0.030 1 809 80 80 THR C C 173.671 0.300 1 810 81 81 ILE N N 127.414 0.300 1 811 81 81 ILE H H 9.745 0.030 1 812 81 81 ILE CA C 60.037 0.300 1 813 81 81 ILE HA H 4.867 0.030 1 814 81 81 ILE CB C 39.883 0.300 1 815 81 81 ILE HB H 1.767 0.030 1 816 81 81 ILE CG1 C 27.460 0.300 1 817 81 81 ILE HG13 H 0.589 0.030 2 818 81 81 ILE CG2 C 17.744 0.300 1 819 81 81 ILE HG2 H 0.678 0.030 1 820 81 81 ILE CD1 C 14.841 0.300 1 821 81 81 ILE HD1 H 0.408 0.030 1 822 81 81 ILE C C 175.279 0.300 1 823 81 81 ILE HG12 H 1.218 0.030 2 824 82 82 ASP N N 128.375 0.300 1 825 82 82 ASP H H 9.157 0.030 1 826 82 82 ASP CA C 53.084 0.300 1 827 82 82 ASP HA H 5.060 0.030 1 828 82 82 ASP CB C 42.929 0.300 1 829 82 82 ASP HB3 H 2.774 0.030 2 830 82 82 ASP C C 175.923 0.300 1 831 82 82 ASP HB2 H 2.339 0.030 2 832 83 83 VAL N N 125.651 0.300 1 833 83 83 VAL H H 9.897 0.030 1 834 83 83 VAL CA C 62.407 0.300 1 835 83 83 VAL HA H 4.553 0.030 1 836 83 83 VAL CB C 33.233 0.300 1 837 83 83 VAL HB H 2.271 0.030 1 838 83 83 VAL CG1 C 22.022 0.300 2 839 83 83 VAL HG1 H 0.877 0.030 1 840 83 83 VAL CG2 C 21.926 0.300 2 841 83 83 VAL HG2 H 1.129 0.030 1 842 83 83 VAL C C 173.327 0.300 1 843 84 84 LYS N N 124.405 0.300 1 844 84 84 LYS H H 8.874 0.030 1 845 84 84 LYS CA C 53.901 0.300 1 846 84 84 LYS HA H 5.065 0.030 1 847 84 84 LYS CB C 36.851 0.300 1 848 84 84 LYS HB3 H 1.064 0.030 2 849 84 84 LYS CG C 25.151 0.300 1 850 84 84 LYS HG3 H 0.886 0.030 2 851 84 84 LYS CD C 29.445 0.300 1 852 84 84 LYS HD3 H 1.050 0.030 2 853 84 84 LYS CE C 41.479 0.300 1 854 84 84 LYS HE3 H 2.107 0.030 2 855 84 84 LYS C C 174.760 0.300 1 856 84 84 LYS HB2 H 1.655 0.030 2 857 84 84 LYS HD2 H 1.250 0.030 2 858 84 84 LYS HE2 H 2.209 0.030 2 859 84 84 LYS HG2 H 0.234 0.030 2 860 85 85 PHE N N 120.871 0.300 1 861 85 85 PHE H H 9.167 0.030 1 862 85 85 PHE CA C 56.014 0.300 1 863 85 85 PHE HA H 5.157 0.030 1 864 85 85 PHE CB C 42.916 0.300 1 865 85 85 PHE HB3 H 2.767 0.030 2 866 85 85 PHE CD1 C 131.528 0.300 1 867 85 85 PHE HD1 H 6.753 0.030 1 868 85 85 PHE CD2 C 131.528 0.300 1 869 85 85 PHE HD2 H 6.753 0.030 1 870 85 85 PHE CE1 C 131.089 0.300 1 871 85 85 PHE HE1 H 6.889 0.030 1 872 85 85 PHE CE2 C 131.089 0.300 1 873 85 85 PHE HE2 H 6.889 0.030 1 874 85 85 PHE CZ C 129.398 0.300 1 875 85 85 PHE HZ H 6.722 0.030 1 876 85 85 PHE C C 175.473 0.300 1 877 85 85 PHE HB2 H 2.492 0.030 2 878 86 86 ASN N N 126.732 0.300 1 879 86 86 ASN H H 8.714 0.030 1 880 86 86 ASN CA C 53.835 0.300 1 881 86 86 ASN HA H 4.216 0.030 1 882 86 86 ASN CB C 36.789 0.300 1 883 86 86 ASN HB3 H 3.034 0.030 2 884 86 86 ASN ND2 N 113.623 0.300 1 885 86 86 ASN HD21 H 7.725 0.030 2 886 86 86 ASN HD22 H 6.745 0.030 2 887 86 86 ASN C C 175.700 0.300 1 888 86 86 ASN HB2 H 2.666 0.030 2 889 87 87 GLY N N 102.449 0.300 1 890 87 87 GLY H H 8.986 0.030 1 891 87 87 GLY CA C 45.490 0.300 1 892 87 87 GLY HA3 H 4.223 0.030 2 893 87 87 GLY C C 174.149 0.300 1 894 87 87 GLY HA2 H 3.555 0.030 2 895 88 88 SER N N 116.260 0.300 1 896 88 88 SER H H 7.670 0.030 1 897 88 88 SER CA C 57.194 0.300 1 898 88 88 SER HA H 4.935 0.030 1 899 88 88 SER CB C 65.421 0.300 1 900 88 88 SER HB3 H 3.952 0.030 2 901 88 88 SER C C 173.491 0.300 1 902 88 88 SER HB2 H 3.789 0.030 2 903 89 89 HIS N N 124.290 0.300 1 904 89 89 HIS H H 8.847 0.030 1 905 89 89 HIS CA C 59.048 0.300 1 906 89 89 HIS HA H 4.543 0.030 1 907 89 89 HIS CB C 32.463 0.300 1 908 89 89 HIS HB3 H 3.178 0.030 2 909 89 89 HIS CD2 C 117.988 0.300 1 910 89 89 HIS HD2 H 7.185 0.030 1 911 89 89 HIS CE1 C 137.284 0.300 1 912 89 89 HIS HE1 H 7.592 0.030 1 913 89 89 HIS C C 177.441 0.300 1 914 89 89 HIS HB2 H 2.918 0.030 2 915 90 90 VAL N N 116.253 0.300 1 916 90 90 VAL H H 8.283 0.030 1 917 90 90 VAL CA C 60.279 0.300 1 918 90 90 VAL HA H 4.291 0.030 1 919 90 90 VAL CB C 31.601 0.300 1 920 90 90 VAL HB H 2.719 0.030 1 921 90 90 VAL CG1 C 22.713 0.300 2 922 90 90 VAL HG1 H 1.029 0.030 1 923 90 90 VAL CG2 C 18.910 0.300 2 924 90 90 VAL HG2 H 1.041 0.030 1 925 90 90 VAL C C 176.074 0.300 1 926 91 91 VAL N N 123.139 0.300 1 927 91 91 VAL H H 8.910 0.030 1 928 91 91 VAL CA C 66.030 0.300 1 929 91 91 VAL HA H 3.632 0.030 1 930 91 91 VAL CB C 30.897 0.300 1 931 91 91 VAL HB H 2.097 0.030 1 932 91 91 VAL CG1 C 22.354 0.300 2 933 91 91 VAL HG1 H 1.156 0.030 1 934 91 91 VAL CG2 C 20.917 0.300 2 935 91 91 VAL HG2 H 0.968 0.030 1 936 91 91 VAL C C 177.012 0.300 1 937 92 92 GLY N N 116.727 0.300 1 938 92 92 GLY H H 8.396 0.030 1 939 92 92 GLY CA C 44.466 0.300 1 940 92 92 GLY HA3 H 4.180 0.030 2 941 92 92 GLY C C 172.077 0.300 1 942 92 92 GLY HA2 H 3.221 0.030 2 943 93 93 SER N N 112.885 0.300 1 944 93 93 SER H H 7.484 0.030 1 945 93 93 SER CA C 54.547 0.300 1 946 93 93 SER HA H 4.065 0.030 1 947 93 93 SER CB C 62.575 0.300 1 948 93 93 SER HB3 H 4.372 0.030 2 949 93 93 SER C C 174.608 0.300 1 950 93 93 SER HB2 H 3.705 0.030 2 951 94 94 PRO CA C 62.477 0.300 1 952 94 94 PRO HA H 5.491 0.030 1 953 94 94 PRO CB C 34.106 0.300 1 954 94 94 PRO HB3 H 2.605 0.030 2 955 94 94 PRO CG C 25.143 0.300 1 956 94 94 PRO HG3 H 1.746 0.030 2 957 94 94 PRO CD C 50.142 0.300 1 958 94 94 PRO HD3 H 2.583 0.030 2 959 94 94 PRO C C 176.779 0.300 1 960 94 94 PRO HB2 H 1.607 0.030 2 961 94 94 PRO HD2 H 3.183 0.030 2 962 94 94 PRO HG2 H 1.700 0.030 2 963 95 95 PHE N N 123.133 0.300 1 964 95 95 PHE H H 9.200 0.030 1 965 95 95 PHE CA C 57.291 0.300 1 966 95 95 PHE HA H 4.581 0.030 1 967 95 95 PHE CB C 41.165 0.300 1 968 95 95 PHE HB3 H 2.937 0.030 2 969 95 95 PHE CD1 C 132.357 0.300 1 970 95 95 PHE HD1 H 7.172 0.030 1 971 95 95 PHE CD2 C 132.357 0.300 1 972 95 95 PHE HD2 H 7.172 0.030 1 973 95 95 PHE CE1 C 130.040 0.300 1 974 95 95 PHE HE1 H 7.052 0.030 1 975 95 95 PHE CE2 C 130.040 0.300 1 976 95 95 PHE HE2 H 7.052 0.030 1 977 95 95 PHE CZ C 129.641 0.300 1 978 95 95 PHE HZ H 7.145 0.030 1 979 95 95 PHE C C 175.687 0.300 1 980 95 95 PHE HB2 H 2.706 0.030 2 981 96 96 LYS N N 122.134 0.300 1 982 96 96 LYS H H 8.790 0.030 1 983 96 96 LYS CA C 55.249 0.300 1 984 96 96 LYS HA H 5.276 0.030 1 985 96 96 LYS CB C 33.836 0.300 1 986 96 96 LYS HB3 H 1.794 0.030 2 987 96 96 LYS CG C 25.087 0.300 1 988 96 96 LYS HG3 H 1.440 0.030 2 989 96 96 LYS CD C 29.159 0.300 1 990 96 96 LYS HD3 H 1.620 0.030 2 991 96 96 LYS CE C 42.153 0.300 1 992 96 96 LYS HE3 H 2.851 0.030 1 993 96 96 LYS C C 176.515 0.300 1 994 96 96 LYS HB2 H 1.553 0.030 2 995 96 96 LYS HD2 H 1.530 0.030 2 996 96 96 LYS HE2 H 2.851 0.030 1 997 96 96 LYS HG2 H 1.326 0.030 2 998 97 97 VAL N N 117.706 0.300 1 999 97 97 VAL H H 8.873 0.030 1 1000 97 97 VAL CA C 59.188 0.300 1 1001 97 97 VAL HA H 4.917 0.030 1 1002 97 97 VAL CB C 35.185 0.300 1 1003 97 97 VAL HB H 2.027 0.030 1 1004 97 97 VAL CG1 C 21.991 0.300 2 1005 97 97 VAL HG1 H 0.832 0.030 1 1006 97 97 VAL CG2 C 19.950 0.300 2 1007 97 97 VAL HG2 H 0.764 0.030 1 1008 97 97 VAL C C 173.801 0.300 1 1009 98 98 ARG N N 125.203 0.300 1 1010 98 98 ARG H H 8.826 0.030 1 1011 98 98 ARG CA C 56.337 0.300 1 1012 98 98 ARG HA H 4.610 0.030 1 1013 98 98 ARG CB C 32.031 0.300 1 1014 98 98 ARG HB3 H 1.905 0.030 2 1015 98 98 ARG CG C 28.615 0.300 1 1016 98 98 ARG HG3 H 1.501 0.030 2 1017 98 98 ARG CD C 43.242 0.300 1 1018 98 98 ARG HD3 H 3.226 0.030 2 1019 98 98 ARG C C 174.438 0.300 1 1020 98 98 ARG HB2 H 1.783 0.030 2 1021 98 98 ARG HD2 H 3.165 0.030 2 1022 98 98 ARG HG2 H 1.386 0.030 2 1023 99 99 VAL N N 127.382 0.300 1 1024 99 99 VAL H H 8.144 0.030 1 1025 99 99 VAL CA C 61.216 0.300 1 1026 99 99 VAL HA H 4.115 0.030 1 1027 99 99 VAL CB C 32.590 0.300 1 1028 99 99 VAL HB H 2.440 0.030 1 1029 99 99 VAL CG1 C 21.002 0.300 2 1030 99 99 VAL HG1 H 0.747 0.030 1 1031 99 99 VAL CG2 C 21.060 0.300 2 1032 99 99 VAL HG2 H 0.517 0.030 1 1033 99 99 VAL C C 176.994 0.300 1 1034 100 100 GLY N N 117.424 0.300 1 1035 100 100 GLY H H 8.682 0.030 1 1036 100 100 GLY CA C 44.650 0.300 1 1037 100 100 GLY HA3 H 4.386 0.030 2 1038 100 100 GLY C C 173.180 0.300 1 1039 100 100 GLY HA2 H 3.954 0.030 2 1040 101 101 GLU N N 119.495 0.300 1 1041 101 101 GLU H H 8.383 0.030 1 1042 101 101 GLU CA C 54.168 0.300 1 1043 101 101 GLU HA H 4.661 0.030 1 1044 101 101 GLU CB C 29.836 0.300 1 1045 101 101 GLU HB3 H 2.093 0.030 2 1046 101 101 GLU CG C 35.905 0.300 1 1047 101 101 GLU HG3 H 2.295 0.030 1 1048 101 101 GLU C C 175.458 0.300 1 1049 101 101 GLU HB2 H 1.794 0.030 2 1050 101 101 GLU HG2 H 2.295 0.030 1 1051 102 102 PRO CA C 63.897 0.300 1 1052 102 102 PRO HA H 4.361 0.030 1 1053 102 102 PRO CB C 31.946 0.300 1 1054 102 102 PRO HB3 H 2.271 0.030 2 1055 102 102 PRO CG C 27.570 0.300 1 1056 102 102 PRO HG3 H 1.962 0.030 2 1057 102 102 PRO CD C 50.631 0.300 1 1058 102 102 PRO HD3 H 3.787 0.030 1 1059 102 102 PRO C C 177.509 0.300 1 1060 102 102 PRO HB2 H 1.971 0.030 2 1061 102 102 PRO HD2 H 3.787 0.030 1 1062 102 102 PRO HG2 H 2.131 0.030 2 1063 103 103 GLY N N 109.378 0.300 1 1064 103 103 GLY H H 8.552 0.030 1 1065 103 103 GLY CA C 45.263 0.300 1 1066 103 103 GLY HA3 H 3.962 0.030 1 1067 103 103 GLY C C 174.277 0.300 1 1068 103 103 GLY HA2 H 3.962 0.030 1 1069 104 104 GLN N N 119.735 0.300 1 1070 104 104 GLN H H 8.096 0.030 1 1071 104 104 GLN CA C 55.924 0.300 1 1072 104 104 GLN HA H 4.339 0.030 1 1073 104 104 GLN CB C 29.622 0.300 1 1074 104 104 GLN HB3 H 2.134 0.030 2 1075 104 104 GLN CG C 33.904 0.300 1 1076 104 104 GLN HG3 H 2.368 0.030 1 1077 104 104 GLN NE2 N 112.482 0.300 1 1078 104 104 GLN HE21 H 6.832 0.030 2 1079 104 104 GLN HE22 H 7.609 0.030 2 1080 104 104 GLN C C 175.669 0.300 1 1081 104 104 GLN HB2 H 2.021 0.030 2 1082 104 104 GLN HG2 H 2.368 0.030 1 1083 105 105 ALA N N 125.603 0.300 1 1084 105 105 ALA H H 8.389 0.030 1 1085 105 105 ALA CA C 52.416 0.300 1 1086 105 105 ALA HA H 4.385 0.030 1 1087 105 105 ALA CB C 19.608 0.300 1 1088 105 105 ALA HB H 1.408 0.030 1 1089 105 105 ALA C C 176.971 0.300 1 1090 106 106 GLY N N 114.733 0.300 1 1091 106 106 GLY H H 7.987 0.030 1 1092 106 106 GLY CA C 46.194 0.300 1 1093 106 106 GLY HA3 H 3.771 0.030 1 1094 106 106 GLY C C 179.150 0.300 1 1095 106 106 GLY HA2 H 3.771 0.030 1 stop_ save_