data_10271 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structures of the fn3 domain of human collagen alpha-1(XX) chain ; _BMRB_accession_number 10271 _BMRB_flat_file_name bmr10271.str _Entry_type new _Submission_date 2008-12-15 _Accession_date 2008-12-15 _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 Sato M. . . 2 Tochio N. . . 3 Koshiba S. . . 4 Watanabe S. . . 5 Harada T. . . 6 Kigawa T. . . 7 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" 510 "13C chemical shifts" 403 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-12-14 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structures of the fn3 domain of human collagen alpha-1(XX) chain' _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 Sato M. . . 2 Tochio N. . . 3 Koshiba S. . . 4 Watanabe S. . . 5 Harada T. . . 6 Kigawa T. . . 7 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 'Collagen alpha-1(XX) chain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Fibronectin type III domain' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Fibronectin type III domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; GSSGSSGLAPPRHLGFSDVS HDAARVFWEGAPRPVRLVRV TYVSSEGGHSGQTEAPGNAT SAMLGPLSSSTTYTVRVTCL YPGGGSSTLTGRVTTKKAPS PSSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 LEU 9 ALA 10 PRO 11 PRO 12 ARG 13 HIS 14 LEU 15 GLY 16 PHE 17 SER 18 ASP 19 VAL 20 SER 21 HIS 22 ASP 23 ALA 24 ALA 25 ARG 26 VAL 27 PHE 28 TRP 29 GLU 30 GLY 31 ALA 32 PRO 33 ARG 34 PRO 35 VAL 36 ARG 37 LEU 38 VAL 39 ARG 40 VAL 41 THR 42 TYR 43 VAL 44 SER 45 SER 46 GLU 47 GLY 48 GLY 49 HIS 50 SER 51 GLY 52 GLN 53 THR 54 GLU 55 ALA 56 PRO 57 GLY 58 ASN 59 ALA 60 THR 61 SER 62 ALA 63 MET 64 LEU 65 GLY 66 PRO 67 LEU 68 SER 69 SER 70 SER 71 THR 72 THR 73 TYR 74 THR 75 VAL 76 ARG 77 VAL 78 THR 79 CYS 80 LEU 81 TYR 82 PRO 83 GLY 84 GLY 85 GLY 86 SER 87 SER 88 THR 89 LEU 90 THR 91 GLY 92 ARG 93 VAL 94 THR 95 THR 96 LYS 97 LYS 98 ALA 99 PRO 100 SER 101 PRO 102 SER 103 SER 104 GLY 105 PRO 106 SER 107 SER 108 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 2EE3 "Solution Structures Of The Fn3 Domain Of Human Collagen Alpha-1(Xx) Chain" 100.00 108 100.00 100.00 5.48e-67 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'cell free synthesis' . . . . plasmid P051216-01 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 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 XWINNMR _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 20031121 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRView _Version 2.0.17 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 0.932 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 _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 'Fibronectin type III domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 6 6 SER HA H 4.470 0.030 1 2 6 6 SER HB2 H 3.917 0.030 2 3 6 6 SER C C 175.031 0.300 1 4 6 6 SER CA C 58.687 0.300 1 5 6 6 SER CB C 63.635 0.300 1 6 7 7 GLY H H 8.390 0.030 1 7 7 7 GLY HA2 H 3.941 0.030 1 8 7 7 GLY HA3 H 3.941 0.030 1 9 7 7 GLY C C 173.892 0.300 1 10 7 7 GLY CA C 45.348 0.300 1 11 7 7 GLY N N 110.659 0.300 1 12 8 8 LEU H H 8.017 0.030 1 13 8 8 LEU HA H 4.347 0.030 1 14 8 8 LEU HB2 H 1.582 0.030 2 15 8 8 LEU HB3 H 1.523 0.030 2 16 8 8 LEU HD1 H 0.897 0.030 1 17 8 8 LEU HD2 H 0.839 0.030 1 18 8 8 LEU HG H 1.572 0.030 1 19 8 8 LEU C C 176.816 0.300 1 20 8 8 LEU CA C 54.760 0.300 1 21 8 8 LEU CB C 42.565 0.300 1 22 8 8 LEU CD1 C 24.942 0.300 2 23 8 8 LEU CD2 C 23.369 0.300 2 24 8 8 LEU CG C 26.896 0.300 1 25 8 8 LEU N N 121.546 0.300 1 26 9 9 ALA H H 8.291 0.030 1 27 9 9 ALA HA H 4.589 0.030 1 28 9 9 ALA HB H 1.340 0.030 1 29 9 9 ALA C C 174.928 0.300 1 30 9 9 ALA CA C 50.381 0.300 1 31 9 9 ALA CB C 18.293 0.300 1 32 9 9 ALA N N 126.618 0.300 1 33 10 10 PRO HA H 4.708 0.030 1 34 10 10 PRO HB2 H 2.351 0.030 2 35 10 10 PRO HB3 H 1.926 0.030 2 36 10 10 PRO HD2 H 3.801 0.030 2 37 10 10 PRO HD3 H 3.623 0.030 2 38 10 10 PRO HG2 H 2.025 0.030 2 39 10 10 PRO CA C 61.347 0.300 1 40 10 10 PRO CB C 30.783 0.300 1 41 10 10 PRO CD C 50.359 0.300 1 42 10 10 PRO CG C 27.395 0.300 1 43 11 11 PRO HA H 4.442 0.030 1 44 11 11 PRO HB2 H 2.296 0.030 2 45 11 11 PRO HB3 H 1.939 0.030 2 46 11 11 PRO HD2 H 3.780 0.030 2 47 11 11 PRO HD3 H 3.691 0.030 2 48 11 11 PRO HG2 H 2.025 0.030 1 49 11 11 PRO HG3 H 2.025 0.030 1 50 11 11 PRO C C 176.585 0.300 1 51 11 11 PRO CA C 63.016 0.300 1 52 11 11 PRO CB C 32.096 0.300 1 53 11 11 PRO CD C 50.690 0.300 1 54 11 11 PRO CG C 27.385 0.300 1 55 12 12 ARG H H 8.348 0.030 1 56 12 12 ARG HA H 4.405 0.030 1 57 12 12 ARG HB2 H 1.819 0.030 2 58 12 12 ARG HB3 H 1.703 0.030 2 59 12 12 ARG HD2 H 3.218 0.030 1 60 12 12 ARG HD3 H 3.218 0.030 1 61 12 12 ARG HG2 H 1.674 0.030 2 62 12 12 ARG HG3 H 1.605 0.030 2 63 12 12 ARG C C 175.204 0.300 1 64 12 12 ARG CA C 55.797 0.300 1 65 12 12 ARG CB C 32.052 0.300 1 66 12 12 ARG CD C 43.670 0.300 1 67 12 12 ARG CG C 27.454 0.300 1 68 12 12 ARG N N 120.519 0.300 1 69 13 13 HIS H H 8.296 0.030 1 70 13 13 HIS HA H 4.815 0.030 1 71 13 13 HIS HB2 H 3.188 0.030 2 72 13 13 HIS HB3 H 3.075 0.030 2 73 13 13 HIS HD2 H 6.991 0.030 1 74 13 13 HIS HE1 H 7.883 0.030 1 75 13 13 HIS C C 174.544 0.300 1 76 13 13 HIS CA C 55.783 0.300 1 77 13 13 HIS CB C 32.469 0.300 1 78 13 13 HIS CD2 C 120.683 0.300 1 79 13 13 HIS CE1 C 138.285 0.300 1 80 13 13 HIS N N 118.569 0.300 1 81 14 14 LEU H H 8.209 0.030 1 82 14 14 LEU HA H 4.655 0.030 1 83 14 14 LEU HB2 H 1.422 0.030 2 84 14 14 LEU HB3 H 1.066 0.030 2 85 14 14 LEU HD1 H 0.596 0.030 1 86 14 14 LEU HD2 H 0.613 0.030 1 87 14 14 LEU HG H 1.322 0.030 1 88 14 14 LEU C C 175.977 0.300 1 89 14 14 LEU CA C 53.935 0.300 1 90 14 14 LEU CB C 44.113 0.300 1 91 14 14 LEU CD1 C 25.557 0.300 2 92 14 14 LEU CD2 C 24.785 0.300 2 93 14 14 LEU CG C 26.494 0.300 1 94 14 14 LEU N N 120.625 0.300 1 95 15 15 GLY H H 7.988 0.030 1 96 15 15 GLY HA2 H 4.008 0.030 2 97 15 15 GLY HA3 H 2.486 0.030 2 98 15 15 GLY C C 170.056 0.300 1 99 15 15 GLY CA C 43.188 0.300 1 100 15 15 GLY N N 111.142 0.300 1 101 16 16 PHE H H 8.078 0.030 1 102 16 16 PHE HA H 5.830 0.030 1 103 16 16 PHE HB2 H 2.794 0.030 2 104 16 16 PHE HB3 H 2.734 0.030 2 105 16 16 PHE HD1 H 7.043 0.030 1 106 16 16 PHE HD2 H 7.043 0.030 1 107 16 16 PHE HE1 H 6.926 0.030 1 108 16 16 PHE HE2 H 6.926 0.030 1 109 16 16 PHE HZ H 6.525 0.030 1 110 16 16 PHE C C 175.968 0.300 1 111 16 16 PHE CA C 56.048 0.300 1 112 16 16 PHE CB C 43.353 0.300 1 113 16 16 PHE CD1 C 131.814 0.300 1 114 16 16 PHE CD2 C 131.814 0.300 1 115 16 16 PHE CE1 C 130.819 0.300 1 116 16 16 PHE CE2 C 130.819 0.300 1 117 16 16 PHE CZ C 126.800 0.300 1 118 16 16 PHE N N 114.388 0.300 1 119 17 17 SER H H 9.811 0.030 1 120 17 17 SER HA H 4.883 0.030 1 121 17 17 SER HB2 H 4.099 0.030 2 122 17 17 SER HB3 H 3.777 0.030 2 123 17 17 SER C C 171.638 0.300 1 124 17 17 SER CA C 57.073 0.300 1 125 17 17 SER CB C 66.893 0.300 1 126 17 17 SER N N 118.688 0.300 1 127 18 18 ASP H H 9.001 0.030 1 128 18 18 ASP HA H 4.171 0.030 1 129 18 18 ASP HB2 H 2.686 0.030 1 130 18 18 ASP HB3 H 2.686 0.030 1 131 18 18 ASP C C 174.520 0.300 1 132 18 18 ASP CA C 55.333 0.300 1 133 18 18 ASP CB C 40.075 0.300 1 134 18 18 ASP N N 116.878 0.300 1 135 19 19 VAL H H 8.202 0.030 1 136 19 19 VAL HA H 4.169 0.030 1 137 19 19 VAL HB H 2.040 0.030 1 138 19 19 VAL HG1 H 1.048 0.030 1 139 19 19 VAL HG2 H 0.843 0.030 1 140 19 19 VAL C C 176.641 0.300 1 141 19 19 VAL CA C 63.962 0.300 1 142 19 19 VAL CB C 31.236 0.300 1 143 19 19 VAL CG1 C 22.270 0.300 2 144 19 19 VAL CG2 C 21.997 0.300 2 145 19 19 VAL N N 117.253 0.300 1 146 20 20 SER H H 9.066 0.030 1 147 20 20 SER HA H 5.061 0.030 1 148 20 20 SER HB2 H 4.212 0.030 2 149 20 20 SER HB3 H 3.842 0.030 2 150 20 20 SER C C 174.081 0.300 1 151 20 20 SER CA C 55.582 0.300 1 152 20 20 SER CB C 65.090 0.300 1 153 20 20 SER N N 126.686 0.300 1 154 21 21 HIS H H 8.635 0.030 1 155 21 21 HIS HA H 4.895 0.030 1 156 21 21 HIS HB2 H 2.984 0.030 2 157 21 21 HIS HB3 H 2.664 0.030 2 158 21 21 HIS HD2 H 7.039 0.030 1 159 21 21 HIS HE1 H 7.741 0.030 1 160 21 21 HIS C C 175.242 0.300 1 161 21 21 HIS CA C 56.934 0.300 1 162 21 21 HIS CB C 30.651 0.300 1 163 21 21 HIS CD2 C 117.925 0.300 1 164 21 21 HIS CE1 C 140.067 0.300 1 165 21 21 HIS N N 117.241 0.300 1 166 22 22 ASP H H 7.400 0.030 1 167 22 22 ASP HA H 4.803 0.030 1 168 22 22 ASP HB2 H 2.930 0.030 2 169 22 22 ASP HB3 H 2.115 0.030 2 170 22 22 ASP C C 176.754 0.300 1 171 22 22 ASP CA C 52.316 0.300 1 172 22 22 ASP CB C 41.697 0.300 1 173 22 22 ASP N N 115.766 0.300 1 174 23 23 ALA H H 7.379 0.030 1 175 23 23 ALA HA H 4.753 0.030 1 176 23 23 ALA HB H 1.277 0.030 1 177 23 23 ALA C C 174.757 0.300 1 178 23 23 ALA CA C 51.613 0.300 1 179 23 23 ALA CB C 22.882 0.300 1 180 23 23 ALA N N 122.521 0.300 1 181 24 24 ALA H H 7.745 0.030 1 182 24 24 ALA HA H 4.593 0.030 1 183 24 24 ALA HB H 1.191 0.030 1 184 24 24 ALA C C 173.662 0.300 1 185 24 24 ALA CA C 52.233 0.300 1 186 24 24 ALA CB C 22.894 0.300 1 187 24 24 ALA N N 115.485 0.300 1 188 25 25 ARG H H 8.690 0.030 1 189 25 25 ARG HA H 5.209 0.030 1 190 25 25 ARG HB2 H 2.095 0.030 2 191 25 25 ARG HB3 H 1.640 0.030 2 192 25 25 ARG HD2 H 3.027 0.030 2 193 25 25 ARG HD3 H 2.929 0.030 2 194 25 25 ARG HG2 H 1.456 0.030 2 195 25 25 ARG HG3 H 1.170 0.030 2 196 25 25 ARG C C 174.777 0.300 1 197 25 25 ARG CA C 55.161 0.300 1 198 25 25 ARG CB C 32.329 0.300 1 199 25 25 ARG CD C 43.124 0.300 1 200 25 25 ARG CG C 28.271 0.300 1 201 25 25 ARG N N 122.853 0.300 1 202 26 26 VAL H H 8.865 0.030 1 203 26 26 VAL HA H 5.120 0.030 1 204 26 26 VAL HB H 1.901 0.030 1 205 26 26 VAL HG1 H 0.701 0.030 1 206 26 26 VAL HG2 H 1.131 0.030 1 207 26 26 VAL C C 172.428 0.300 1 208 26 26 VAL CA C 57.420 0.300 1 209 26 26 VAL CB C 34.734 0.300 1 210 26 26 VAL CG1 C 24.158 0.300 2 211 26 26 VAL CG2 C 20.256 0.300 2 212 26 26 VAL N N 125.534 0.300 1 213 27 27 PHE H H 8.520 0.030 1 214 27 27 PHE HA H 5.039 0.030 1 215 27 27 PHE HB2 H 2.993 0.030 2 216 27 27 PHE HB3 H 2.460 0.030 2 217 27 27 PHE HD1 H 6.743 0.030 1 218 27 27 PHE HD2 H 6.743 0.030 1 219 27 27 PHE HE1 H 7.052 0.030 1 220 27 27 PHE HE2 H 7.052 0.030 1 221 27 27 PHE HZ H 7.199 0.030 1 222 27 27 PHE C C 172.979 0.300 1 223 27 27 PHE CA C 56.293 0.300 1 224 27 27 PHE CB C 42.190 0.300 1 225 27 27 PHE CD1 C 132.407 0.300 1 226 27 27 PHE CD2 C 132.407 0.300 1 227 27 27 PHE CE1 C 130.744 0.300 1 228 27 27 PHE CE2 C 130.744 0.300 1 229 27 27 PHE CZ C 129.439 0.300 1 230 27 27 PHE N N 123.552 0.300 1 231 28 28 TRP H H 7.813 0.030 1 232 28 28 TRP HA H 5.058 0.030 1 233 28 28 TRP HB2 H 3.186 0.030 2 234 28 28 TRP HB3 H 2.969 0.030 2 235 28 28 TRP HD1 H 7.036 0.030 1 236 28 28 TRP HE1 H 9.306 0.030 1 237 28 28 TRP HE3 H 6.821 0.030 1 238 28 28 TRP HH2 H 6.335 0.030 1 239 28 28 TRP HZ2 H 6.953 0.030 1 240 28 28 TRP HZ3 H 6.620 0.030 1 241 28 28 TRP C C 174.131 0.300 1 242 28 28 TRP CA C 55.730 0.300 1 243 28 28 TRP CB C 30.997 0.300 1 244 28 28 TRP CD1 C 127.468 0.300 1 245 28 28 TRP CE3 C 120.101 0.300 1 246 28 28 TRP CH2 C 122.384 0.300 1 247 28 28 TRP CZ2 C 114.971 0.300 1 248 28 28 TRP CZ3 C 121.105 0.300 1 249 28 28 TRP N N 116.968 0.300 1 250 28 28 TRP NE1 N 127.574 0.300 1 251 29 29 GLU H H 8.362 0.030 1 252 29 29 GLU HA H 4.356 0.030 1 253 29 29 GLU HB2 H 2.056 0.030 2 254 29 29 GLU HB3 H 1.982 0.030 2 255 29 29 GLU HG2 H 2.383 0.030 1 256 29 29 GLU HG3 H 2.383 0.030 1 257 29 29 GLU C C 177.125 0.300 1 258 29 29 GLU CA C 55.820 0.300 1 259 29 29 GLU CB C 31.085 0.300 1 260 29 29 GLU CG C 36.616 0.300 1 261 29 29 GLU N N 119.239 0.300 1 262 30 30 GLY H H 8.729 0.030 1 263 30 30 GLY HA2 H 4.051 0.030 2 264 30 30 GLY HA3 H 3.781 0.030 2 265 30 30 GLY C C 173.621 0.300 1 266 30 30 GLY CA C 45.559 0.300 1 267 30 30 GLY N N 110.979 0.300 1 268 31 31 ALA H H 8.747 0.030 1 269 31 31 ALA HA H 4.577 0.030 1 270 31 31 ALA HB H 1.613 0.030 1 271 31 31 ALA C C 177.064 0.300 1 272 31 31 ALA CA C 50.416 0.300 1 273 31 31 ALA CB C 19.221 0.300 1 274 31 31 ALA N N 126.357 0.300 1 275 32 32 PRO HA H 4.630 0.030 1 276 32 32 PRO HB2 H 2.177 0.030 2 277 32 32 PRO HB3 H 2.095 0.030 2 278 32 32 PRO HD2 H 3.798 0.030 2 279 32 32 PRO HD3 H 3.731 0.030 2 280 32 32 PRO HG2 H 2.094 0.030 2 281 32 32 PRO HG3 H 1.831 0.030 2 282 32 32 PRO C C 175.001 0.300 1 283 32 32 PRO CA C 63.368 0.300 1 284 32 32 PRO CB C 30.738 0.300 1 285 32 32 PRO CD C 50.333 0.300 1 286 32 32 PRO CG C 27.140 0.300 1 287 33 33 ARG H H 7.418 0.030 1 288 33 33 ARG HA H 4.746 0.030 1 289 33 33 ARG HB2 H 1.669 0.030 1 290 33 33 ARG HB3 H 1.669 0.030 1 291 33 33 ARG HD2 H 2.695 0.030 2 292 33 33 ARG HD3 H 2.597 0.030 2 293 33 33 ARG HG2 H 1.306 0.030 2 294 33 33 ARG HG3 H 1.190 0.030 2 295 33 33 ARG C C 172.695 0.300 1 296 33 33 ARG CA C 53.205 0.300 1 297 33 33 ARG CB C 30.414 0.300 1 298 33 33 ARG CD C 43.328 0.300 1 299 33 33 ARG CG C 24.784 0.300 1 300 33 33 ARG N N 117.994 0.300 1 301 34 34 PRO HA H 4.273 0.030 1 302 34 34 PRO HB2 H 2.333 0.030 2 303 34 34 PRO HB3 H 1.714 0.030 2 304 34 34 PRO HD2 H 3.780 0.030 2 305 34 34 PRO HD3 H 3.604 0.030 2 306 34 34 PRO HG2 H 2.059 0.030 2 307 34 34 PRO HG3 H 1.940 0.030 2 308 34 34 PRO C C 175.342 0.300 1 309 34 34 PRO CA C 64.037 0.300 1 310 34 34 PRO CB C 32.581 0.300 1 311 34 34 PRO CD C 50.549 0.300 1 312 34 34 PRO CG C 27.865 0.300 1 313 35 35 VAL H H 8.264 0.030 1 314 35 35 VAL HA H 4.237 0.030 1 315 35 35 VAL HB H 2.226 0.030 1 316 35 35 VAL HG1 H 1.109 0.030 1 317 35 35 VAL HG2 H 0.879 0.030 1 318 35 35 VAL C C 175.771 0.300 1 319 35 35 VAL CA C 61.890 0.300 1 320 35 35 VAL CB C 35.092 0.300 1 321 35 35 VAL CG1 C 22.576 0.300 2 322 35 35 VAL CG2 C 23.558 0.300 2 323 35 35 VAL N N 122.377 0.300 1 324 36 36 ARG H H 9.278 0.030 1 325 36 36 ARG HA H 4.426 0.030 1 326 36 36 ARG HB2 H 1.604 0.030 1 327 36 36 ARG HB3 H 1.604 0.030 1 328 36 36 ARG HD2 H 3.277 0.030 2 329 36 36 ARG HD3 H 3.047 0.030 2 330 36 36 ARG HG2 H 1.565 0.030 2 331 36 36 ARG HG3 H 1.438 0.030 2 332 36 36 ARG C C 175.620 0.300 1 333 36 36 ARG CA C 57.672 0.300 1 334 36 36 ARG CB C 31.595 0.300 1 335 36 36 ARG CD C 43.507 0.300 1 336 36 36 ARG CG C 27.167 0.300 1 337 36 36 ARG N N 125.821 0.300 1 338 37 37 LEU H H 7.525 0.030 1 339 37 37 LEU HA H 4.403 0.030 1 340 37 37 LEU HB2 H 1.562 0.030 1 341 37 37 LEU HB3 H 1.562 0.030 1 342 37 37 LEU HD1 H 0.765 0.030 1 343 37 37 LEU HD2 H 0.903 0.030 1 344 37 37 LEU HG H 1.500 0.030 1 345 37 37 LEU C C 172.405 0.300 1 346 37 37 LEU CA C 54.913 0.300 1 347 37 37 LEU CB C 46.166 0.300 1 348 37 37 LEU CD1 C 25.916 0.300 2 349 37 37 LEU CD2 C 24.197 0.300 2 350 37 37 LEU CG C 26.775 0.300 1 351 37 37 LEU N N 119.761 0.300 1 352 38 38 VAL H H 8.513 0.030 1 353 38 38 VAL HA H 4.790 0.030 1 354 38 38 VAL HB H 1.804 0.030 1 355 38 38 VAL HG1 H 0.996 0.030 1 356 38 38 VAL HG2 H 0.331 0.030 1 357 38 38 VAL C C 174.595 0.300 1 358 38 38 VAL CA C 60.992 0.300 1 359 38 38 VAL CB C 33.979 0.300 1 360 38 38 VAL CG1 C 22.257 0.300 2 361 38 38 VAL CG2 C 21.625 0.300 2 362 38 38 VAL N N 123.604 0.300 1 363 39 39 ARG H H 9.025 0.030 1 364 39 39 ARG HA H 4.839 0.030 1 365 39 39 ARG HB2 H 1.655 0.030 2 366 39 39 ARG HB3 H 1.516 0.030 2 367 39 39 ARG HD2 H 3.097 0.030 1 368 39 39 ARG HD3 H 3.097 0.030 1 369 39 39 ARG HG2 H 1.439 0.030 1 370 39 39 ARG HG3 H 1.439 0.030 1 371 39 39 ARG C C 174.581 0.300 1 372 39 39 ARG CA C 55.150 0.300 1 373 39 39 ARG CB C 32.919 0.300 1 374 39 39 ARG CD C 43.288 0.300 1 375 39 39 ARG CG C 28.214 0.300 1 376 39 39 ARG N N 126.442 0.300 1 377 40 40 VAL H H 9.059 0.030 1 378 40 40 VAL HA H 5.177 0.030 1 379 40 40 VAL HB H 1.983 0.030 1 380 40 40 VAL HG1 H 0.863 0.030 1 381 40 40 VAL HG2 H 0.634 0.030 1 382 40 40 VAL C C 175.508 0.300 1 383 40 40 VAL CA C 60.513 0.300 1 384 40 40 VAL CB C 33.390 0.300 1 385 40 40 VAL CG1 C 22.614 0.300 2 386 40 40 VAL CG2 C 20.750 0.300 2 387 40 40 VAL N N 127.219 0.300 1 388 41 41 THR H H 9.244 0.030 1 389 41 41 THR HA H 5.056 0.030 1 390 41 41 THR HB H 4.209 0.030 1 391 41 41 THR HG2 H 1.128 0.030 1 392 41 41 THR C C 173.323 0.300 1 393 41 41 THR CA C 59.618 0.300 1 394 41 41 THR CB C 71.668 0.300 1 395 41 41 THR CG2 C 21.897 0.300 1 396 41 41 THR N N 117.579 0.300 1 397 42 42 TYR H H 7.955 0.030 1 398 42 42 TYR HA H 5.825 0.030 1 399 42 42 TYR HB2 H 2.793 0.030 2 400 42 42 TYR HB3 H 2.562 0.030 2 401 42 42 TYR HD1 H 6.446 0.030 1 402 42 42 TYR HD2 H 6.446 0.030 1 403 42 42 TYR HE1 H 6.272 0.030 1 404 42 42 TYR HE2 H 6.272 0.030 1 405 42 42 TYR C C 173.794 0.300 1 406 42 42 TYR CA C 54.314 0.300 1 407 42 42 TYR CB C 39.788 0.300 1 408 42 42 TYR CD1 C 134.258 0.300 1 409 42 42 TYR CD2 C 134.258 0.300 1 410 42 42 TYR CE1 C 116.926 0.300 1 411 42 42 TYR CE2 C 116.926 0.300 1 412 42 42 TYR N N 117.304 0.300 1 413 43 43 VAL H H 8.547 0.030 1 414 43 43 VAL HA H 5.069 0.030 1 415 43 43 VAL HB H 2.076 0.030 1 416 43 43 VAL HG1 H 1.031 0.030 1 417 43 43 VAL HG2 H 1.002 0.030 1 418 43 43 VAL C C 174.912 0.300 1 419 43 43 VAL CA C 60.142 0.300 1 420 43 43 VAL CB C 35.329 0.300 1 421 43 43 VAL CG1 C 20.913 0.300 2 422 43 43 VAL CG2 C 19.821 0.300 2 423 43 43 VAL N N 119.038 0.300 1 424 44 44 SER H H 9.123 0.030 1 425 44 44 SER HA H 4.307 0.030 1 426 44 44 SER HB2 H 3.793 0.030 2 427 44 44 SER HB3 H 3.531 0.030 2 428 44 44 SER C C 176.777 0.300 1 429 44 44 SER CA C 57.838 0.300 1 430 44 44 SER CB C 64.064 0.300 1 431 44 44 SER N N 124.942 0.300 1 432 45 45 SER H H 8.562 0.030 1 433 45 45 SER HA H 4.175 0.030 1 434 45 45 SER HB2 H 3.907 0.030 2 435 45 45 SER HB3 H 3.806 0.030 2 436 45 45 SER C C 175.366 0.300 1 437 45 45 SER CA C 61.239 0.300 1 438 45 45 SER CB C 62.976 0.300 1 439 45 45 SER N N 119.157 0.300 1 440 46 46 GLU H H 8.321 0.030 1 441 46 46 GLU HA H 4.442 0.030 1 442 46 46 GLU HB2 H 2.109 0.030 2 443 46 46 GLU HB3 H 2.027 0.030 2 444 46 46 GLU HG2 H 2.278 0.030 1 445 46 46 GLU HG3 H 2.278 0.030 1 446 46 46 GLU C C 177.463 0.300 1 447 46 46 GLU CA C 56.409 0.300 1 448 46 46 GLU CB C 29.633 0.300 1 449 46 46 GLU CG C 36.287 0.300 1 450 46 46 GLU N N 119.112 0.300 1 451 47 47 GLY H H 8.129 0.030 1 452 47 47 GLY HA2 H 4.150 0.030 2 453 47 47 GLY HA3 H 3.646 0.030 2 454 47 47 GLY C C 175.047 0.300 1 455 47 47 GLY CA C 45.400 0.300 1 456 47 47 GLY N N 109.344 0.300 1 457 48 48 GLY H H 7.927 0.030 1 458 48 48 GLY HA2 H 3.982 0.030 2 459 48 48 GLY HA3 H 3.855 0.030 2 460 48 48 GLY C C 173.614 0.300 1 461 48 48 GLY CA C 46.073 0.300 1 462 48 48 GLY N N 107.840 0.300 1 463 49 49 HIS H H 7.985 0.030 1 464 49 49 HIS HA H 4.951 0.030 1 465 49 49 HIS HB2 H 3.154 0.030 2 466 49 49 HIS HB3 H 3.107 0.030 2 467 49 49 HIS HD2 H 7.296 0.030 1 468 49 49 HIS HE1 H 8.163 0.030 1 469 49 49 HIS C C 173.760 0.300 1 470 49 49 HIS CA C 56.608 0.300 1 471 49 49 HIS CB C 33.119 0.300 1 472 49 49 HIS CD2 C 118.045 0.300 1 473 49 49 HIS CE1 C 137.615 0.300 1 474 49 49 HIS N N 120.577 0.300 1 475 50 50 SER H H 8.118 0.030 1 476 50 50 SER HA H 5.184 0.030 1 477 50 50 SER HB2 H 3.855 0.030 1 478 50 50 SER HB3 H 3.855 0.030 1 479 50 50 SER C C 172.582 0.300 1 480 50 50 SER CA C 56.463 0.300 1 481 50 50 SER CB C 66.423 0.300 1 482 50 50 SER N N 120.879 0.300 1 483 51 51 GLY H H 7.900 0.030 1 484 51 51 GLY HA2 H 4.027 0.030 2 485 51 51 GLY HA3 H 3.236 0.030 2 486 51 51 GLY C C 171.073 0.300 1 487 51 51 GLY CA C 44.696 0.300 1 488 51 51 GLY N N 108.215 0.300 1 489 52 52 GLN H H 8.256 0.030 1 490 52 52 GLN HA H 5.308 0.030 1 491 52 52 GLN HB2 H 1.991 0.030 2 492 52 52 GLN HB3 H 1.961 0.030 2 493 52 52 GLN HE21 H 7.472 0.030 2 494 52 52 GLN HE22 H 6.738 0.030 2 495 52 52 GLN HG2 H 2.164 0.030 2 496 52 52 GLN HG3 H 2.106 0.030 2 497 52 52 GLN C C 174.217 0.300 1 498 52 52 GLN CA C 54.516 0.300 1 499 52 52 GLN CB C 32.541 0.300 1 500 52 52 GLN CG C 32.924 0.300 1 501 52 52 GLN N N 115.667 0.300 1 502 52 52 GLN NE2 N 111.819 0.300 1 503 53 53 THR H H 9.298 0.030 1 504 53 53 THR HA H 4.753 0.030 1 505 53 53 THR HB H 4.285 0.030 1 506 53 53 THR HG2 H 1.145 0.030 1 507 53 53 THR C C 171.720 0.300 1 508 53 53 THR CA C 60.869 0.300 1 509 53 53 THR CB C 70.580 0.300 1 510 53 53 THR CG2 C 19.452 0.300 1 511 53 53 THR N N 117.486 0.300 1 512 54 54 GLU H H 8.404 0.030 1 513 54 54 GLU HA H 5.378 0.030 1 514 54 54 GLU HB2 H 1.985 0.030 1 515 54 54 GLU HB3 H 1.985 0.030 1 516 54 54 GLU HG2 H 2.317 0.030 2 517 54 54 GLU HG3 H 2.160 0.030 2 518 54 54 GLU C C 174.705 0.300 1 519 54 54 GLU CA C 54.693 0.300 1 520 54 54 GLU CB C 33.434 0.300 1 521 54 54 GLU CG C 37.244 0.300 1 522 54 54 GLU N N 123.651 0.300 1 523 55 55 ALA H H 9.471 0.030 1 524 55 55 ALA HA H 5.056 0.030 1 525 55 55 ALA HB H 1.413 0.030 1 526 55 55 ALA C C 172.938 0.300 1 527 55 55 ALA CA C 49.216 0.300 1 528 55 55 ALA CB C 20.410 0.300 1 529 55 55 ALA N N 126.815 0.300 1 530 56 56 PRO HA H 4.630 0.030 1 531 56 56 PRO HB2 H 2.481 0.030 2 532 56 56 PRO HB3 H 2.113 0.030 2 533 56 56 PRO HD2 H 3.889 0.030 2 534 56 56 PRO HD3 H 3.740 0.030 2 535 56 56 PRO HG2 H 2.152 0.030 2 536 56 56 PRO HG3 H 2.117 0.030 2 537 56 56 PRO C C 176.935 0.300 1 538 56 56 PRO CA C 62.303 0.300 1 539 56 56 PRO CB C 32.745 0.300 1 540 56 56 PRO CD C 50.517 0.300 1 541 56 56 PRO CG C 27.858 0.300 1 542 57 57 GLY H H 8.240 0.030 1 543 57 57 GLY HA2 H 3.839 0.030 2 544 57 57 GLY HA3 H 3.547 0.030 2 545 57 57 GLY C C 173.839 0.300 1 546 57 57 GLY CA C 47.092 0.300 1 547 57 57 GLY N N 104.338 0.300 1 548 58 58 ASN H H 7.935 0.030 1 549 58 58 ASN HA H 4.778 0.030 1 550 58 58 ASN HB2 H 3.080 0.030 2 551 58 58 ASN HB3 H 2.807 0.030 2 552 58 58 ASN HD21 H 7.635 0.030 2 553 58 58 ASN HD22 H 6.838 0.030 2 554 58 58 ASN C C 175.578 0.300 1 555 58 58 ASN CA C 52.176 0.300 1 556 58 58 ASN CB C 37.384 0.300 1 557 58 58 ASN N N 114.653 0.300 1 558 58 58 ASN ND2 N 111.866 0.300 1 559 59 59 ALA H H 8.041 0.030 1 560 59 59 ALA HA H 4.360 0.030 1 561 59 59 ALA HB H 1.689 0.030 1 562 59 59 ALA C C 177.738 0.300 1 563 59 59 ALA CA C 52.792 0.300 1 564 59 59 ALA CB C 20.834 0.300 1 565 59 59 ALA N N 124.183 0.300 1 566 60 60 THR H H 8.274 0.030 1 567 60 60 THR HA H 3.299 0.030 1 568 60 60 THR HB H 4.404 0.030 1 569 60 60 THR HG2 H 0.892 0.030 1 570 60 60 THR C C 171.681 0.300 1 571 60 60 THR CA C 59.732 0.300 1 572 60 60 THR CB C 69.010 0.300 1 573 60 60 THR CG2 C 21.608 0.300 1 574 60 60 THR N N 108.095 0.300 1 575 61 61 SER H H 6.728 0.030 1 576 61 61 SER HA H 4.584 0.030 1 577 61 61 SER HB2 H 3.635 0.030 2 578 61 61 SER HB3 H 3.516 0.030 2 579 61 61 SER C C 172.948 0.300 1 580 61 61 SER CA C 57.403 0.300 1 581 61 61 SER CB C 65.767 0.300 1 582 61 61 SER N N 110.991 0.300 1 583 62 62 ALA H H 8.954 0.030 1 584 62 62 ALA HA H 4.581 0.030 1 585 62 62 ALA HB H 1.348 0.030 1 586 62 62 ALA C C 174.741 0.300 1 587 62 62 ALA CA C 51.949 0.300 1 588 62 62 ALA CB C 21.659 0.300 1 589 62 62 ALA N N 119.306 0.300 1 590 63 63 MET H H 8.599 0.030 1 591 63 63 MET HA H 4.993 0.030 1 592 63 63 MET HB2 H 2.525 0.030 2 593 63 63 MET HB3 H 2.425 0.030 2 594 63 63 MET HE H 1.941 0.030 1 595 63 63 MET HG2 H 2.049 0.030 2 596 63 63 MET HG3 H 1.856 0.030 2 597 63 63 MET C C 175.386 0.300 1 598 63 63 MET CA C 53.760 0.300 1 599 63 63 MET CB C 31.842 0.300 1 600 63 63 MET CE C 16.169 0.300 1 601 63 63 MET CG C 31.805 0.300 1 602 63 63 MET N N 120.537 0.300 1 603 64 64 LEU H H 9.244 0.030 1 604 64 64 LEU HA H 4.494 0.030 1 605 64 64 LEU HB2 H 1.575 0.030 2 606 64 64 LEU HB3 H 0.333 0.030 2 607 64 64 LEU HD1 H 0.521 0.030 1 608 64 64 LEU HD2 H 0.601 0.030 1 609 64 64 LEU HG H 1.717 0.030 1 610 64 64 LEU C C 175.976 0.300 1 611 64 64 LEU CA C 52.988 0.300 1 612 64 64 LEU CB C 42.785 0.300 1 613 64 64 LEU CD1 C 25.515 0.300 2 614 64 64 LEU CD2 C 22.643 0.300 2 615 64 64 LEU CG C 26.594 0.300 1 616 64 64 LEU N N 124.823 0.300 1 617 65 65 GLY H H 7.516 0.030 1 618 65 65 GLY HA2 H 4.505 0.030 2 619 65 65 GLY HA3 H 3.237 0.030 2 620 65 65 GLY C C 170.608 0.300 1 621 65 65 GLY CA C 44.505 0.300 1 622 65 65 GLY N N 106.855 0.300 1 623 66 66 PRO HA H 4.626 0.030 1 624 66 66 PRO HB2 H 2.418 0.030 2 625 66 66 PRO HB3 H 2.064 0.030 2 626 66 66 PRO HD2 H 3.687 0.030 2 627 66 66 PRO HD3 H 3.634 0.030 2 628 66 66 PRO HG2 H 2.056 0.030 2 629 66 66 PRO HG3 H 1.962 0.030 2 630 66 66 PRO C C 176.262 0.300 1 631 66 66 PRO CA C 62.542 0.300 1 632 66 66 PRO CB C 34.107 0.300 1 633 66 66 PRO CD C 50.442 0.300 1 634 66 66 PRO CG C 25.544 0.300 1 635 67 67 LEU H H 8.487 0.030 1 636 67 67 LEU HA H 4.586 0.030 1 637 67 67 LEU HB2 H 1.480 0.030 2 638 67 67 LEU HB3 H 0.982 0.030 2 639 67 67 LEU HD1 H -0.027 0.030 1 640 67 67 LEU HD2 H -0.503 0.030 1 641 67 67 LEU HG H 1.082 0.030 1 642 67 67 LEU C C 176.158 0.300 1 643 67 67 LEU CA C 52.335 0.300 1 644 67 67 LEU CB C 43.440 0.300 1 645 67 67 LEU CD1 C 24.439 0.300 2 646 67 67 LEU CD2 C 20.810 0.300 2 647 67 67 LEU CG C 26.766 0.300 1 648 67 67 LEU N N 124.582 0.300 1 649 68 68 SER H H 8.958 0.030 1 650 68 68 SER HA H 4.529 0.030 1 651 68 68 SER HB2 H 3.913 0.030 2 652 68 68 SER HB3 H 3.805 0.030 2 653 68 68 SER C C 174.360 0.300 1 654 68 68 SER CA C 58.649 0.300 1 655 68 68 SER CB C 64.239 0.300 1 656 68 68 SER N N 117.670 0.300 1 657 69 69 SER H H 8.511 0.030 1 658 69 69 SER HA H 5.085 0.030 1 659 69 69 SER HB2 H 4.303 0.030 2 660 69 69 SER HB3 H 4.235 0.030 2 661 69 69 SER C C 175.660 0.300 1 662 69 69 SER CA C 59.071 0.300 1 663 69 69 SER CB C 64.439 0.300 1 664 69 69 SER N N 119.760 0.300 1 665 70 70 SER H H 7.974 0.030 1 666 70 70 SER HA H 3.799 0.030 1 667 70 70 SER HB2 H 3.987 0.030 2 668 70 70 SER HB3 H 3.684 0.030 2 669 70 70 SER C C 173.645 0.300 1 670 70 70 SER CA C 58.453 0.300 1 671 70 70 SER CB C 62.477 0.300 1 672 70 70 SER N N 121.170 0.300 1 673 71 71 THR H H 8.325 0.030 1 674 71 71 THR HA H 4.482 0.030 1 675 71 71 THR HB H 3.678 0.030 1 676 71 71 THR HG2 H 0.725 0.030 1 677 71 71 THR C C 171.950 0.300 1 678 71 71 THR CA C 62.453 0.300 1 679 71 71 THR CB C 72.120 0.300 1 680 71 71 THR CG2 C 20.983 0.300 1 681 71 71 THR N N 115.265 0.300 1 682 72 72 THR H H 8.963 0.030 1 683 72 72 THR HA H 5.044 0.030 1 684 72 72 THR HB H 3.829 0.030 1 685 72 72 THR HG2 H 1.002 0.030 1 686 72 72 THR C C 173.198 0.300 1 687 72 72 THR CA C 62.216 0.300 1 688 72 72 THR CB C 69.392 0.300 1 689 72 72 THR CG2 C 21.624 0.300 1 690 72 72 THR N N 124.221 0.300 1 691 73 73 TYR H H 9.711 0.030 1 692 73 73 TYR HA H 4.852 0.030 1 693 73 73 TYR HB2 H 2.467 0.030 1 694 73 73 TYR HB3 H 2.467 0.030 1 695 73 73 TYR HD1 H 6.835 0.030 1 696 73 73 TYR HD2 H 6.835 0.030 1 697 73 73 TYR C C 175.854 0.300 1 698 73 73 TYR CA C 57.596 0.300 1 699 73 73 TYR CB C 41.377 0.300 1 700 73 73 TYR CD1 C 132.577 0.300 1 701 73 73 TYR CD2 C 132.577 0.300 1 702 73 73 TYR CE1 C 120.100 0.300 1 703 73 73 TYR CE2 C 120.100 0.300 1 704 73 73 TYR N N 126.553 0.300 1 705 74 74 THR H H 8.981 0.030 1 706 74 74 THR HA H 4.648 0.030 1 707 74 74 THR HB H 4.057 0.030 1 708 74 74 THR HG2 H 1.141 0.030 1 709 74 74 THR C C 174.296 0.300 1 710 74 74 THR CA C 63.156 0.300 1 711 74 74 THR CB C 68.916 0.300 1 712 74 74 THR CG2 C 21.505 0.300 1 713 74 74 THR N N 118.190 0.300 1 714 75 75 VAL H H 9.376 0.030 1 715 75 75 VAL HA H 4.951 0.030 1 716 75 75 VAL HB H 1.903 0.030 1 717 75 75 VAL HG1 H 0.910 0.030 1 718 75 75 VAL HG2 H 0.842 0.030 1 719 75 75 VAL C C 173.554 0.300 1 720 75 75 VAL CA C 61.004 0.300 1 721 75 75 VAL CB C 34.541 0.300 1 722 75 75 VAL CG1 C 21.855 0.300 2 723 75 75 VAL CG2 C 21.518 0.300 2 724 75 75 VAL N N 130.973 0.300 1 725 76 76 ARG H H 9.023 0.030 1 726 76 76 ARG HA H 5.218 0.030 1 727 76 76 ARG HB2 H 1.713 0.030 2 728 76 76 ARG HB3 H 1.462 0.030 2 729 76 76 ARG HD2 H 3.046 0.030 2 730 76 76 ARG HD3 H 2.991 0.030 2 731 76 76 ARG HG2 H 1.465 0.030 1 732 76 76 ARG HG3 H 1.465 0.030 1 733 76 76 ARG C C 175.034 0.300 1 734 76 76 ARG CA C 54.501 0.300 1 735 76 76 ARG CB C 32.621 0.300 1 736 76 76 ARG CD C 43.601 0.300 1 737 76 76 ARG CG C 28.188 0.300 1 738 76 76 ARG N N 126.030 0.300 1 739 77 77 VAL H H 9.155 0.030 1 740 77 77 VAL HA H 4.165 0.030 1 741 77 77 VAL HB H 1.471 0.030 1 742 77 77 VAL HG1 H -0.578 0.030 1 743 77 77 VAL HG2 H 0.545 0.030 1 744 77 77 VAL C C 174.967 0.300 1 745 77 77 VAL CA C 61.626 0.300 1 746 77 77 VAL CB C 33.367 0.300 1 747 77 77 VAL CG1 C 19.037 0.300 2 748 77 77 VAL CG2 C 22.365 0.300 2 749 77 77 VAL N N 125.903 0.300 1 750 78 78 THR H H 9.313 0.030 1 751 78 78 THR HA H 5.121 0.030 1 752 78 78 THR HB H 3.814 0.030 1 753 78 78 THR HG2 H 0.977 0.030 1 754 78 78 THR C C 173.388 0.300 1 755 78 78 THR CA C 61.286 0.300 1 756 78 78 THR CB C 70.432 0.300 1 757 78 78 THR CG2 C 21.624 0.300 1 758 78 78 THR N N 126.547 0.300 1 759 79 79 CYS H H 8.807 0.030 1 760 79 79 CYS HA H 4.410 0.030 1 761 79 79 CYS HB2 H 2.742 0.030 2 762 79 79 CYS HB3 H 2.367 0.030 2 763 79 79 CYS C C 172.501 0.300 1 764 79 79 CYS CA C 58.141 0.300 1 765 79 79 CYS CB C 28.102 0.300 1 766 79 79 CYS N N 125.160 0.300 1 767 80 80 LEU H H 8.417 0.030 1 768 80 80 LEU HA H 4.377 0.030 1 769 80 80 LEU HB2 H 1.658 0.030 2 770 80 80 LEU HB3 H 1.571 0.030 2 771 80 80 LEU HD1 H 0.760 0.030 1 772 80 80 LEU HD2 H 0.753 0.030 1 773 80 80 LEU HG H 1.436 0.030 1 774 80 80 LEU C C 175.846 0.300 1 775 80 80 LEU CA C 54.400 0.300 1 776 80 80 LEU CB C 41.520 0.300 1 777 80 80 LEU CD1 C 25.406 0.300 2 778 80 80 LEU CD2 C 24.528 0.300 2 779 80 80 LEU CG C 27.912 0.300 1 780 80 80 LEU N N 123.584 0.300 1 781 81 81 TYR H H 8.090 0.030 1 782 81 81 TYR HA H 5.085 0.030 1 783 81 81 TYR HB2 H 3.293 0.030 2 784 81 81 TYR HB3 H 2.639 0.030 2 785 81 81 TYR HD1 H 7.064 0.030 1 786 81 81 TYR HD2 H 7.064 0.030 1 787 81 81 TYR HE1 H 6.502 0.030 1 788 81 81 TYR HE2 H 6.502 0.030 1 789 81 81 TYR C C 175.341 0.300 1 790 81 81 TYR CA C 55.561 0.300 1 791 81 81 TYR CB C 36.792 0.300 1 792 81 81 TYR CD1 C 132.373 0.300 1 793 81 81 TYR CD2 C 132.373 0.300 1 794 81 81 TYR CE1 C 117.963 0.300 1 795 81 81 TYR CE2 C 117.963 0.300 1 796 81 81 TYR N N 123.717 0.300 1 797 82 82 PRO HA H 4.358 0.030 1 798 82 82 PRO HB2 H 2.346 0.030 2 799 82 82 PRO HB3 H 2.014 0.030 2 800 82 82 PRO HD2 H 4.000 0.030 2 801 82 82 PRO HD3 H 3.799 0.030 2 802 82 82 PRO HG2 H 2.164 0.030 2 803 82 82 PRO HG3 H 1.941 0.030 2 804 82 82 PRO CA C 64.469 0.300 1 805 82 82 PRO CB C 31.395 0.300 1 806 82 82 PRO CD C 51.096 0.300 1 807 82 82 PRO CG C 27.923 0.300 1 808 83 83 GLY HA2 H 4.164 0.030 2 809 83 83 GLY HA3 H 3.880 0.030 2 810 83 83 GLY C C 174.832 0.300 1 811 83 83 GLY CA C 45.437 0.300 1 812 84 84 GLY H H 7.641 0.030 1 813 84 84 GLY HA2 H 4.581 0.030 2 814 84 84 GLY HA3 H 3.788 0.030 2 815 84 84 GLY C C 174.354 0.300 1 816 84 84 GLY CA C 44.801 0.300 1 817 84 84 GLY N N 107.816 0.300 1 818 85 85 GLY H H 8.303 0.030 1 819 85 85 GLY HA2 H 4.322 0.030 2 820 85 85 GLY HA3 H 4.113 0.030 2 821 85 85 GLY C C 172.757 0.300 1 822 85 85 GLY CA C 44.602 0.300 1 823 85 85 GLY N N 108.998 0.300 1 824 86 86 SER H H 8.361 0.030 1 825 86 86 SER HA H 5.024 0.030 1 826 86 86 SER HB2 H 3.845 0.030 2 827 86 86 SER HB3 H 3.504 0.030 2 828 86 86 SER C C 173.484 0.300 1 829 86 86 SER CA C 57.738 0.300 1 830 86 86 SER CB C 66.693 0.300 1 831 86 86 SER N N 111.910 0.300 1 832 87 87 SER H H 8.105 0.030 1 833 87 87 SER HA H 4.827 0.030 1 834 87 87 SER HB2 H 3.883 0.030 1 835 87 87 SER HB3 H 3.883 0.030 1 836 87 87 SER C C 173.377 0.300 1 837 87 87 SER CA C 57.737 0.300 1 838 87 87 SER CB C 65.849 0.300 1 839 87 87 SER N N 112.598 0.300 1 840 88 88 THR H H 8.778 0.030 1 841 88 88 THR HA H 5.439 0.030 1 842 88 88 THR HB H 3.737 0.030 1 843 88 88 THR HG2 H 0.964 0.030 1 844 88 88 THR C C 173.289 0.300 1 845 88 88 THR CA C 62.083 0.300 1 846 88 88 THR CB C 72.001 0.300 1 847 88 88 THR CG2 C 21.588 0.300 1 848 88 88 THR N N 120.383 0.300 1 849 89 89 LEU H H 8.832 0.030 1 850 89 89 LEU HA H 4.766 0.030 1 851 89 89 LEU HB2 H 1.435 0.030 2 852 89 89 LEU HB3 H 1.371 0.030 2 853 89 89 LEU HD1 H 0.677 0.030 1 854 89 89 LEU HD2 H 0.816 0.030 1 855 89 89 LEU HG H 1.555 0.030 1 856 89 89 LEU C C 175.440 0.300 1 857 89 89 LEU CA C 53.671 0.300 1 858 89 89 LEU CB C 45.972 0.300 1 859 89 89 LEU CD1 C 25.699 0.300 2 860 89 89 LEU CD2 C 24.013 0.300 2 861 89 89 LEU CG C 27.142 0.300 1 862 89 89 LEU N N 128.653 0.300 1 863 90 90 THR H H 8.576 0.030 1 864 90 90 THR HA H 5.622 0.030 1 865 90 90 THR HB H 3.968 0.030 1 866 90 90 THR HG2 H 1.136 0.030 1 867 90 90 THR C C 174.307 0.300 1 868 90 90 THR CA C 60.799 0.300 1 869 90 90 THR CB C 71.589 0.300 1 870 90 90 THR CG2 C 21.333 0.300 1 871 90 90 THR N N 115.259 0.300 1 872 91 91 GLY H H 9.071 0.030 1 873 91 91 GLY HA2 H 4.605 0.030 2 874 91 91 GLY HA3 H 3.960 0.030 2 875 91 91 GLY C C 170.717 0.300 1 876 91 91 GLY CA C 45.314 0.300 1 877 91 91 GLY N N 112.300 0.300 1 878 92 92 ARG H H 8.558 0.030 1 879 92 92 ARG HA H 5.594 0.030 1 880 92 92 ARG HB2 H 1.583 0.030 1 881 92 92 ARG HB3 H 1.583 0.030 1 882 92 92 ARG HD2 H 3.044 0.030 1 883 92 92 ARG HD3 H 3.044 0.030 1 884 92 92 ARG HG2 H 1.568 0.030 1 885 92 92 ARG HG3 H 1.568 0.030 1 886 92 92 ARG C C 173.260 0.300 1 887 92 92 ARG CA C 54.806 0.300 1 888 92 92 ARG CB C 34.464 0.300 1 889 92 92 ARG CD C 43.873 0.300 1 890 92 92 ARG CG C 27.390 0.300 1 891 92 92 ARG N N 119.774 0.300 1 892 93 93 VAL H H 8.430 0.030 1 893 93 93 VAL HA H 4.081 0.030 1 894 93 93 VAL HB H -0.228 0.030 1 895 93 93 VAL HG1 H 0.436 0.030 1 896 93 93 VAL HG2 H 0.202 0.030 1 897 93 93 VAL C C 171.210 0.300 1 898 93 93 VAL CA C 58.915 0.300 1 899 93 93 VAL CB C 33.683 0.300 1 900 93 93 VAL CG1 C 22.777 0.300 2 901 93 93 VAL CG2 C 18.149 0.300 2 902 93 93 VAL N N 120.381 0.300 1 903 94 94 THR H H 8.129 0.030 1 904 94 94 THR HA H 5.342 0.030 1 905 94 94 THR HB H 3.651 0.030 1 906 94 94 THR HG2 H 1.106 0.030 1 907 94 94 THR C C 174.637 0.300 1 908 94 94 THR CA C 60.799 0.300 1 909 94 94 THR CB C 70.768 0.300 1 910 94 94 THR CG2 C 20.737 0.300 1 911 94 94 THR N N 124.645 0.300 1 912 95 95 THR H H 8.906 0.030 1 913 95 95 THR HA H 4.115 0.030 1 914 95 95 THR HB H 4.753 0.030 1 915 95 95 THR HG2 H 1.093 0.030 1 916 95 95 THR C C 175.367 0.300 1 917 95 95 THR CA C 60.909 0.300 1 918 95 95 THR CB C 70.346 0.300 1 919 95 95 THR CG2 C 24.476 0.300 1 920 95 95 THR N N 116.835 0.300 1 921 96 96 LYS H H 7.372 0.030 1 922 96 96 LYS HA H 4.189 0.030 1 923 96 96 LYS HB2 H 2.172 0.030 2 924 96 96 LYS HB3 H 1.353 0.030 2 925 96 96 LYS HD2 H 1.731 0.030 1 926 96 96 LYS HD3 H 1.731 0.030 1 927 96 96 LYS HE2 H 3.048 0.030 1 928 96 96 LYS HE3 H 3.048 0.030 1 929 96 96 LYS HG2 H 1.508 0.030 2 930 96 96 LYS HG3 H 1.343 0.030 2 931 96 96 LYS C C 176.308 0.300 1 932 96 96 LYS CA C 55.207 0.300 1 933 96 96 LYS CB C 34.095 0.300 1 934 96 96 LYS CD C 28.811 0.300 1 935 96 96 LYS CE C 42.353 0.300 1 936 96 96 LYS CG C 25.743 0.300 1 937 96 96 LYS N N 116.829 0.300 1 938 97 97 LYS H H 8.113 0.030 1 939 97 97 LYS HA H 4.356 0.030 1 940 97 97 LYS HB2 H 1.710 0.030 1 941 97 97 LYS HB3 H 1.710 0.030 1 942 97 97 LYS HD2 H 1.658 0.030 1 943 97 97 LYS HD3 H 1.658 0.030 1 944 97 97 LYS HE2 H 2.988 0.030 1 945 97 97 LYS HE3 H 2.988 0.030 1 946 97 97 LYS HG2 H 1.507 0.030 2 947 97 97 LYS HG3 H 1.401 0.030 2 948 97 97 LYS C C 176.106 0.300 1 949 97 97 LYS CA C 56.260 0.300 1 950 97 97 LYS CB C 33.140 0.300 1 951 97 97 LYS CD C 29.532 0.300 1 952 97 97 LYS CE C 42.079 0.300 1 953 97 97 LYS CG C 24.672 0.300 1 954 97 97 LYS N N 119.233 0.300 1 955 98 98 ALA H H 8.484 0.030 1 956 98 98 ALA HA H 4.054 0.030 1 957 98 98 ALA HB H 1.290 0.030 1 958 98 98 ALA C C 175.754 0.300 1 959 98 98 ALA CA C 50.511 0.300 1 960 98 98 ALA CB C 17.093 0.300 1 961 98 98 ALA N N 126.424 0.300 1 962 99 99 PRO HA H 4.313 0.030 1 963 99 99 PRO HB2 H 2.135 0.030 2 964 99 99 PRO HB3 H 1.746 0.030 2 965 99 99 PRO HD2 H 2.851 0.030 1 966 99 99 PRO HD3 H 2.851 0.030 1 967 99 99 PRO HG2 H 1.707 0.030 2 968 99 99 PRO HG3 H 1.647 0.030 2 969 99 99 PRO C C 176.506 0.300 1 970 99 99 PRO CA C 62.584 0.300 1 971 99 99 PRO CB C 32.024 0.300 1 972 99 99 PRO CD C 49.677 0.300 1 973 99 99 PRO CG C 27.240 0.300 1 974 100 100 SER H H 8.377 0.030 1 975 100 100 SER HA H 4.688 0.030 1 976 100 100 SER HB2 H 3.830 0.030 2 977 100 100 SER HB3 H 3.783 0.030 2 978 100 100 SER CA C 56.296 0.300 1 979 100 100 SER CB C 63.276 0.300 1 980 100 100 SER N N 117.700 0.300 1 981 101 101 PRO CD C 50.321 0.300 1 982 103 103 SER HA H 4.507 0.030 1 983 103 103 SER HB2 H 3.892 0.030 1 984 103 103 SER HB3 H 3.892 0.030 1 985 103 103 SER CA C 58.198 0.300 1 986 103 103 SER CB C 63.882 0.300 1 987 104 104 GLY H H 8.233 0.030 1 988 104 104 GLY HA2 H 4.124 0.030 1 989 104 104 GLY HA3 H 4.124 0.030 1 990 104 104 GLY CA C 44.608 0.300 1 991 104 104 GLY N N 110.600 0.300 1 992 105 105 PRO HA H 4.460 0.030 1 993 105 105 PRO HB2 H 2.300 0.030 2 994 105 105 PRO HB3 H 1.938 0.030 2 995 105 105 PRO HD2 H 3.615 0.030 1 996 105 105 PRO HD3 H 3.615 0.030 1 997 105 105 PRO HG2 H 2.013 0.030 1 998 105 105 PRO HG3 H 2.013 0.030 1 999 105 105 PRO CA C 63.264 0.300 1 1000 105 105 PRO CB C 32.094 0.300 1 1001 105 105 PRO CD C 49.785 0.300 1 1002 105 105 PRO CG C 27.358 0.300 1 stop_ save_