data_10262 ####################### # 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 10262 _BMRB_flat_file_name bmr10262.str _Entry_type new _Submission_date 2008-11-21 _Accession_date 2008-11-21 _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 Saito K. . . 3 Koshiba S. . . 4 Inoue M. . . 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" 529 "13C chemical shifts" 404 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-11-24 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 Saito K. . . 3 Koshiba S. . . 4 Inoue M. . . 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 '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 104 _Mol_residue_sequence ; GSSGSSGPLPPPRALTLAAV TPRTVHLTWQPSAGATHYLV RCSPASPKGEEEEREVQVGR PEVLLDGLEPGRDYEVSVQS LRGPEGSEARGIRARTPTSG PSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 PRO 9 LEU 10 PRO 11 PRO 12 PRO 13 ARG 14 ALA 15 LEU 16 THR 17 LEU 18 ALA 19 ALA 20 VAL 21 THR 22 PRO 23 ARG 24 THR 25 VAL 26 HIS 27 LEU 28 THR 29 TRP 30 GLN 31 PRO 32 SER 33 ALA 34 GLY 35 ALA 36 THR 37 HIS 38 TYR 39 LEU 40 VAL 41 ARG 42 CYS 43 SER 44 PRO 45 ALA 46 SER 47 PRO 48 LYS 49 GLY 50 GLU 51 GLU 52 GLU 53 GLU 54 ARG 55 GLU 56 VAL 57 GLN 58 VAL 59 GLY 60 ARG 61 PRO 62 GLU 63 VAL 64 LEU 65 LEU 66 ASP 67 GLY 68 LEU 69 GLU 70 PRO 71 GLY 72 ARG 73 ASP 74 TYR 75 GLU 76 VAL 77 SER 78 VAL 79 GLN 80 SER 81 LEU 82 ARG 83 GLY 84 PRO 85 GLU 86 GLY 87 SER 88 GLU 89 ALA 90 ARG 91 GLY 92 ILE 93 ARG 94 ALA 95 ARG 96 THR 97 PRO 98 THR 99 SER 100 GLY 101 PRO 102 SER 103 SER 104 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 2DKM "Solution Structures Of The Fn3 Domain Of Human Collagen Alpha-1(Xx) Chain" 100.00 104 100.00 100.00 8.71e-64 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 P050711-10 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 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 0.932 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 800 _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 298 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 4.528 0.030 1 2 6 6 SER HB2 H 3.889 0.030 2 3 6 6 SER CA C 58.373 0.300 1 4 6 6 SER CB C 63.978 0.300 1 5 7 7 GLY H H 8.228 0.030 1 6 7 7 GLY HA2 H 4.134 0.030 1 7 7 7 GLY HA3 H 4.134 0.030 1 8 7 7 GLY CA C 44.607 0.300 1 9 7 7 GLY N N 110.638 0.300 1 10 8 8 PRO HA H 4.419 0.030 1 11 8 8 PRO HB2 H 2.286 0.030 2 12 8 8 PRO HB3 H 1.837 0.030 2 13 8 8 PRO HD2 H 3.616 0.030 1 14 8 8 PRO HD3 H 3.616 0.030 1 15 8 8 PRO HG2 H 1.999 0.030 1 16 8 8 PRO HG3 H 1.999 0.030 1 17 8 8 PRO C C 176.908 0.300 1 18 8 8 PRO CA C 62.851 0.300 1 19 8 8 PRO CB C 32.243 0.300 1 20 8 8 PRO CD C 49.800 0.300 1 21 8 8 PRO CG C 26.662 0.300 1 22 9 9 LEU H H 8.462 0.030 1 23 9 9 LEU HA H 4.494 0.030 1 24 9 9 LEU HB2 H 1.389 0.030 2 25 9 9 LEU HB3 H 1.195 0.030 2 26 9 9 LEU HD1 H 0.569 0.030 1 27 9 9 LEU HD2 H 0.678 0.030 1 28 9 9 LEU HG H 1.388 0.030 1 29 9 9 LEU C C 174.124 0.300 1 30 9 9 LEU CA C 52.587 0.300 1 31 9 9 LEU CB C 43.150 0.300 1 32 9 9 LEU CD1 C 26.133 0.300 2 33 9 9 LEU CD2 C 24.657 0.300 2 34 9 9 LEU CG C 26.133 0.300 1 35 9 9 LEU N N 126.015 0.300 1 36 10 10 PRO HA H 4.820 0.030 1 37 10 10 PRO HB2 H 2.481 0.030 2 38 10 10 PRO HB3 H 1.948 0.030 2 39 10 10 PRO HD2 H 4.114 0.030 2 40 10 10 PRO HD3 H 3.750 0.030 2 41 10 10 PRO HG2 H 2.230 0.030 2 42 10 10 PRO HG3 H 2.139 0.030 2 43 10 10 PRO CA C 61.368 0.300 1 44 10 10 PRO CB C 31.391 0.300 1 45 10 10 PRO CD C 51.381 0.300 1 46 10 10 PRO CG C 28.162 0.300 1 47 11 11 PRO HA H 4.949 0.030 1 48 11 11 PRO HB2 H 2.382 0.030 2 49 11 11 PRO HB3 H 1.788 0.030 2 50 11 11 PRO HD2 H 4.023 0.030 2 51 11 11 PRO HD3 H 3.706 0.030 2 52 11 11 PRO HG2 H 2.099 0.030 2 53 11 11 PRO HG3 H 1.945 0.030 2 54 11 11 PRO CA C 61.183 0.300 1 55 11 11 PRO CB C 30.656 0.300 1 56 11 11 PRO CD C 50.653 0.300 1 57 11 11 PRO CG C 27.056 0.300 1 58 12 12 PRO HA H 4.341 0.030 1 59 12 12 PRO HB2 H 1.592 0.030 2 60 12 12 PRO HB3 H 1.311 0.030 2 61 12 12 PRO HD2 H 3.962 0.030 2 62 12 12 PRO HD3 H 3.337 0.030 2 63 12 12 PRO HG2 H 1.500 0.030 1 64 12 12 PRO HG3 H 1.500 0.030 1 65 12 12 PRO C C 174.849 0.300 1 66 12 12 PRO CA C 63.062 0.300 1 67 12 12 PRO CB C 31.831 0.300 1 68 12 12 PRO CD C 49.899 0.300 1 69 12 12 PRO CG C 27.462 0.300 1 70 13 13 ARG H H 7.828 0.030 1 71 13 13 ARG HA H 4.536 0.030 1 72 13 13 ARG HB2 H 1.806 0.030 2 73 13 13 ARG HB3 H 1.744 0.030 2 74 13 13 ARG HD2 H 3.242 0.030 1 75 13 13 ARG HD3 H 3.242 0.030 1 76 13 13 ARG HG2 H 1.682 0.030 1 77 13 13 ARG HG3 H 1.682 0.030 1 78 13 13 ARG C C 174.608 0.300 1 79 13 13 ARG CA C 54.774 0.300 1 80 13 13 ARG CB C 33.250 0.300 1 81 13 13 ARG CD C 43.487 0.300 1 82 13 13 ARG CG C 27.545 0.300 1 83 13 13 ARG N N 120.532 0.300 1 84 14 14 ALA H H 8.694 0.030 1 85 14 14 ALA HA H 3.986 0.030 1 86 14 14 ALA HB H 1.328 0.030 1 87 14 14 ALA C C 177.232 0.300 1 88 14 14 ALA CA C 52.461 0.300 1 89 14 14 ALA CB C 16.806 0.300 1 90 14 14 ALA N N 121.921 0.300 1 91 15 15 LEU H H 8.097 0.030 1 92 15 15 LEU HA H 4.670 0.030 1 93 15 15 LEU HB2 H 1.530 0.030 2 94 15 15 LEU HB3 H 1.379 0.030 2 95 15 15 LEU HD1 H 0.658 0.030 1 96 15 15 LEU HD2 H 0.520 0.030 1 97 15 15 LEU HG H 1.418 0.030 1 98 15 15 LEU C C 177.364 0.300 1 99 15 15 LEU CA C 57.543 0.300 1 100 15 15 LEU CB C 41.877 0.300 1 101 15 15 LEU CD1 C 24.459 0.300 2 102 15 15 LEU CD2 C 25.687 0.300 2 103 15 15 LEU CG C 29.160 0.300 1 104 15 15 LEU N N 122.215 0.300 1 105 16 16 THR H H 9.520 0.030 1 106 16 16 THR HA H 4.369 0.030 1 107 16 16 THR HB H 4.005 0.030 1 108 16 16 THR HG2 H 0.960 0.030 1 109 16 16 THR C C 172.453 0.300 1 110 16 16 THR CA C 62.480 0.300 1 111 16 16 THR CB C 72.198 0.300 1 112 16 16 THR CG2 C 19.796 0.300 1 113 16 16 THR N N 122.214 0.300 1 114 17 17 LEU H H 8.847 0.030 1 115 17 17 LEU HA H 4.573 0.030 1 116 17 17 LEU HB2 H 1.663 0.030 2 117 17 17 LEU HB3 H 1.491 0.030 2 118 17 17 LEU HD1 H 1.020 0.030 1 119 17 17 LEU HD2 H 0.855 0.030 1 120 17 17 LEU HG H 1.582 0.030 1 121 17 17 LEU C C 174.695 0.300 1 122 17 17 LEU CA C 53.840 0.300 1 123 17 17 LEU CB C 40.290 0.300 1 124 17 17 LEU CD1 C 25.566 0.300 2 125 17 17 LEU CD2 C 25.112 0.300 2 126 17 17 LEU CG C 26.539 0.300 1 127 17 17 LEU N N 127.415 0.300 1 128 18 18 ALA H H 8.647 0.030 1 129 18 18 ALA HA H 4.106 0.030 1 130 18 18 ALA HB H 0.987 0.030 1 131 18 18 ALA C C 178.236 0.300 1 132 18 18 ALA CA C 53.926 0.300 1 133 18 18 ALA CB C 18.876 0.300 1 134 18 18 ALA N N 133.362 0.300 1 135 19 19 ALA H H 7.772 0.030 1 136 19 19 ALA HA H 4.561 0.030 1 137 19 19 ALA HB H 1.473 0.030 1 138 19 19 ALA C C 176.032 0.300 1 139 19 19 ALA CA C 53.011 0.300 1 140 19 19 ALA CB C 21.869 0.300 1 141 19 19 ALA N N 115.654 0.300 1 142 20 20 VAL H H 8.697 0.030 1 143 20 20 VAL HA H 4.951 0.030 1 144 20 20 VAL HB H 2.122 0.030 1 145 20 20 VAL HG1 H 1.133 0.030 1 146 20 20 VAL HG2 H 1.095 0.030 1 147 20 20 VAL C C 174.314 0.300 1 148 20 20 VAL CA C 61.352 0.300 1 149 20 20 VAL CB C 35.394 0.300 1 150 20 20 VAL CG1 C 21.924 0.300 2 151 20 20 VAL CG2 C 21.354 0.300 2 152 20 20 VAL N N 120.848 0.300 1 153 21 21 THR H H 9.198 0.030 1 154 21 21 THR HA H 4.941 0.030 1 155 21 21 THR HB H 4.730 0.030 1 156 21 21 THR HG2 H 1.145 0.030 1 157 21 21 THR C C 174.416 0.300 1 158 21 21 THR CA C 60.347 0.300 1 159 21 21 THR CB C 68.713 0.300 1 160 21 21 THR CG2 C 20.455 0.300 1 161 21 21 THR N N 120.326 0.300 1 162 22 22 PRO HA H 4.634 0.030 1 163 22 22 PRO HB2 H 2.325 0.030 2 164 22 22 PRO HB3 H 1.800 0.030 2 165 22 22 PRO HD2 H 3.861 0.030 2 166 22 22 PRO HD3 H 3.726 0.030 2 167 22 22 PRO HG2 H 2.056 0.030 2 168 22 22 PRO C C 173.606 0.300 1 169 22 22 PRO CA C 66.519 0.300 1 170 22 22 PRO CB C 32.078 0.300 1 171 22 22 PRO CD C 50.477 0.300 1 172 22 22 PRO CG C 28.204 0.300 1 173 23 23 ARG H H 6.621 0.030 1 174 23 23 ARG HA H 4.591 0.030 1 175 23 23 ARG HB2 H 2.154 0.030 2 176 23 23 ARG HB3 H 1.483 0.030 2 177 23 23 ARG HD2 H 3.252 0.030 2 178 23 23 ARG HD3 H 3.134 0.030 2 179 23 23 ARG HG2 H 1.602 0.030 2 180 23 23 ARG HG3 H 1.504 0.030 2 181 23 23 ARG C C 176.554 0.300 1 182 23 23 ARG CA C 53.892 0.300 1 183 23 23 ARG CB C 33.498 0.300 1 184 23 23 ARG CD C 43.371 0.300 1 185 23 23 ARG CG C 28.019 0.300 1 186 23 23 ARG N N 102.938 0.300 1 187 24 24 THR H H 7.352 0.030 1 188 24 24 THR HA H 5.593 0.030 1 189 24 24 THR HB H 3.986 0.030 1 190 24 24 THR HG2 H 1.021 0.030 1 191 24 24 THR C C 172.345 0.300 1 192 24 24 THR CA C 59.311 0.300 1 193 24 24 THR CB C 73.311 0.300 1 194 24 24 THR CG2 C 21.419 0.300 1 195 24 24 THR N N 108.792 0.300 1 196 25 25 VAL H H 8.437 0.030 1 197 25 25 VAL HA H 4.512 0.030 1 198 25 25 VAL HB H 1.760 0.030 1 199 25 25 VAL HG1 H 0.794 0.030 1 200 25 25 VAL HG2 H 0.752 0.030 1 201 25 25 VAL C C 172.854 0.300 1 202 25 25 VAL CA C 61.617 0.300 1 203 25 25 VAL CB C 36.742 0.300 1 204 25 25 VAL CG1 C 21.690 0.300 2 205 25 25 VAL CG2 C 22.068 0.300 2 206 25 25 VAL N N 117.023 0.300 1 207 26 26 HIS H H 8.915 0.030 1 208 26 26 HIS HA H 5.765 0.030 1 209 26 26 HIS HB2 H 3.405 0.030 2 210 26 26 HIS HB3 H 2.852 0.030 2 211 26 26 HIS HD2 H 6.925 0.030 1 212 26 26 HIS HE1 H 7.583 0.030 1 213 26 26 HIS C C 173.976 0.300 1 214 26 26 HIS CA C 52.896 0.300 1 215 26 26 HIS CB C 34.004 0.300 1 216 26 26 HIS CD2 C 115.798 0.300 1 217 26 26 HIS CE1 C 138.594 0.300 1 218 26 26 HIS N N 128.155 0.300 1 219 27 27 LEU H H 9.034 0.030 1 220 27 27 LEU HA H 5.505 0.030 1 221 27 27 LEU HB2 H 1.885 0.030 2 222 27 27 LEU HB3 H 1.565 0.030 2 223 27 27 LEU HD1 H 0.851 0.030 1 224 27 27 LEU HD2 H 0.754 0.030 1 225 27 27 LEU HG H 1.767 0.030 1 226 27 27 LEU C C 174.821 0.300 1 227 27 27 LEU CA C 53.376 0.300 1 228 27 27 LEU CB C 46.306 0.300 1 229 27 27 LEU CD1 C 26.194 0.300 2 230 27 27 LEU CD2 C 26.803 0.300 2 231 27 27 LEU CG C 27.605 0.300 1 232 27 27 LEU N N 128.569 0.300 1 233 28 28 THR H H 8.844 0.030 1 234 28 28 THR HA H 4.485 0.030 1 235 28 28 THR HB H 4.133 0.030 1 236 28 28 THR HG2 H 0.747 0.030 1 237 28 28 THR C C 172.773 0.300 1 238 28 28 THR CA C 60.052 0.300 1 239 28 28 THR CB C 71.704 0.300 1 240 28 28 THR CG2 C 20.910 0.300 1 241 28 28 THR N N 112.165 0.300 1 242 29 29 TRP H H 7.395 0.030 1 243 29 29 TRP HA H 4.915 0.030 1 244 29 29 TRP HB2 H 3.370 0.030 2 245 29 29 TRP HB3 H 3.095 0.030 2 246 29 29 TRP HD1 H 6.812 0.030 1 247 29 29 TRP HE1 H 5.724 0.030 1 248 29 29 TRP HE3 H 6.846 0.030 1 249 29 29 TRP HH2 H 6.487 0.030 1 250 29 29 TRP HZ2 H 6.585 0.030 1 251 29 29 TRP HZ3 H 6.592 0.030 1 252 29 29 TRP C C 174.013 0.300 1 253 29 29 TRP CA C 56.626 0.300 1 254 29 29 TRP CB C 29.487 0.300 1 255 29 29 TRP CD1 C 126.556 0.300 1 256 29 29 TRP CE3 C 119.887 0.300 1 257 29 29 TRP CH2 C 123.355 0.300 1 258 29 29 TRP CZ2 C 114.425 0.300 1 259 29 29 TRP CZ3 C 121.357 0.300 1 260 29 29 TRP N N 115.623 0.300 1 261 29 29 TRP NE1 N 123.938 0.300 1 262 30 30 GLN H H 8.759 0.030 1 263 30 30 GLN HA H 4.641 0.030 1 264 30 30 GLN HB2 H 2.104 0.030 2 265 30 30 GLN HB3 H 1.853 0.030 2 266 30 30 GLN HE21 H 7.516 0.030 2 267 30 30 GLN HE22 H 6.837 0.030 2 268 30 30 GLN HG2 H 2.494 0.030 2 269 30 30 GLN HG3 H 2.444 0.030 2 270 30 30 GLN C C 175.072 0.300 1 271 30 30 GLN CA C 52.975 0.300 1 272 30 30 GLN CB C 28.398 0.300 1 273 30 30 GLN CG C 33.594 0.300 1 274 30 30 GLN N N 117.497 0.300 1 275 30 30 GLN NE2 N 112.344 0.300 1 276 31 31 PRO HA H 4.487 0.030 1 277 31 31 PRO HB2 H 2.177 0.030 2 278 31 31 PRO HB3 H 2.043 0.030 2 279 31 31 PRO HD2 H 3.816 0.030 2 280 31 31 PRO HD3 H 3.678 0.030 2 281 31 31 PRO HG2 H 2.093 0.030 2 282 31 31 PRO C C 177.034 0.300 1 283 31 31 PRO CA C 62.710 0.300 1 284 31 31 PRO CB C 32.738 0.300 1 285 31 31 PRO CD C 50.449 0.300 1 286 31 31 PRO CG C 27.215 0.300 1 287 32 32 SER H H 8.259 0.030 1 288 32 32 SER HA H 4.670 0.030 1 289 32 32 SER HB2 H 3.844 0.030 2 290 32 32 SER HB3 H 3.800 0.030 2 291 32 32 SER C C 174.689 0.300 1 292 32 32 SER CA C 57.296 0.300 1 293 32 32 SER CB C 64.748 0.300 1 294 32 32 SER N N 117.667 0.300 1 295 33 33 ALA H H 9.038 0.030 1 296 33 33 ALA HA H 4.126 0.030 1 297 33 33 ALA HB H 1.378 0.030 1 298 33 33 ALA C C 177.795 0.300 1 299 33 33 ALA CA C 54.213 0.300 1 300 33 33 ALA CB C 17.948 0.300 1 301 33 33 ALA N N 131.772 0.300 1 302 34 34 GLY H H 8.576 0.030 1 303 34 34 GLY HA2 H 4.171 0.030 2 304 34 34 GLY HA3 H 3.592 0.030 2 305 34 34 GLY C C 174.182 0.300 1 306 34 34 GLY CA C 44.987 0.300 1 307 34 34 GLY N N 111.339 0.300 1 308 35 35 ALA H H 7.637 0.030 1 309 35 35 ALA HA H 4.210 0.030 1 310 35 35 ALA HB H 1.274 0.030 1 311 35 35 ALA C C 178.918 0.300 1 312 35 35 ALA CA C 52.671 0.300 1 313 35 35 ALA CB C 18.988 0.300 1 314 35 35 ALA N N 121.531 0.300 1 315 36 36 THR H H 9.428 0.030 1 316 36 36 THR HA H 4.402 0.030 1 317 36 36 THR HB H 4.395 0.030 1 318 36 36 THR HG2 H 1.285 0.030 1 319 36 36 THR C C 174.739 0.300 1 320 36 36 THR CA C 62.692 0.300 1 321 36 36 THR CB C 69.482 0.300 1 322 36 36 THR CG2 C 21.584 0.300 1 323 36 36 THR N N 113.103 0.300 1 324 37 37 HIS H H 7.857 0.030 1 325 37 37 HIS HA H 4.878 0.030 1 326 37 37 HIS HB2 H 3.443 0.030 2 327 37 37 HIS HB3 H 2.862 0.030 2 328 37 37 HIS HD2 H 6.712 0.030 1 329 37 37 HIS HE1 H 7.639 0.030 1 330 37 37 HIS C C 171.103 0.300 1 331 37 37 HIS CA C 55.867 0.300 1 332 37 37 HIS CB C 32.655 0.300 1 333 37 37 HIS CD2 C 117.944 0.300 1 334 37 37 HIS CE1 C 139.254 0.300 1 335 37 37 HIS N N 118.486 0.300 1 336 38 38 TYR H H 9.217 0.030 1 337 38 38 TYR HA H 5.303 0.030 1 338 38 38 TYR HB2 H 2.955 0.030 2 339 38 38 TYR HB3 H 2.829 0.030 2 340 38 38 TYR HD1 H 7.062 0.030 1 341 38 38 TYR HD2 H 7.062 0.030 1 342 38 38 TYR HE1 H 6.538 0.030 1 343 38 38 TYR HE2 H 6.538 0.030 1 344 38 38 TYR C C 173.922 0.300 1 345 38 38 TYR CA C 56.504 0.300 1 346 38 38 TYR CB C 41.823 0.300 1 347 38 38 TYR CD1 C 135.507 0.300 1 348 38 38 TYR CD2 C 135.507 0.300 1 349 38 38 TYR CE1 C 116.863 0.300 1 350 38 38 TYR CE2 C 116.863 0.300 1 351 38 38 TYR N N 114.077 0.300 1 352 39 39 LEU H H 9.052 0.030 1 353 39 39 LEU HA H 5.061 0.030 1 354 39 39 LEU HB2 H 1.777 0.030 2 355 39 39 LEU HB3 H 1.430 0.030 2 356 39 39 LEU HD1 H 0.867 0.030 1 357 39 39 LEU HD2 H 0.886 0.030 1 358 39 39 LEU HG H 1.384 0.030 1 359 39 39 LEU C C 175.455 0.300 1 360 39 39 LEU CA C 53.855 0.300 1 361 39 39 LEU CB C 45.254 0.300 1 362 39 39 LEU CD1 C 25.255 0.300 2 363 39 39 LEU CD2 C 24.009 0.300 2 364 39 39 LEU CG C 28.012 0.300 1 365 39 39 LEU N N 123.997 0.300 1 366 40 40 VAL H H 9.520 0.030 1 367 40 40 VAL HA H 4.988 0.030 1 368 40 40 VAL HB H 2.245 0.030 1 369 40 40 VAL HG1 H 0.944 0.030 1 370 40 40 VAL HG2 H 0.834 0.030 1 371 40 40 VAL C C 174.578 0.300 1 372 40 40 VAL CA C 60.575 0.300 1 373 40 40 VAL CB C 33.284 0.300 1 374 40 40 VAL CG1 C 21.260 0.300 2 375 40 40 VAL CG2 C 21.300 0.300 2 376 40 40 VAL N N 129.678 0.300 1 377 41 41 ARG H H 9.096 0.030 1 378 41 41 ARG HA H 5.384 0.030 1 379 41 41 ARG HB2 H 1.774 0.030 2 380 41 41 ARG HB3 H 1.620 0.030 2 381 41 41 ARG HD2 H 3.123 0.030 2 382 41 41 ARG HD3 H 3.043 0.030 2 383 41 41 ARG HG2 H 1.549 0.030 2 384 41 41 ARG HG3 H 1.484 0.030 2 385 41 41 ARG C C 175.100 0.300 1 386 41 41 ARG CA C 54.297 0.300 1 387 41 41 ARG CB C 33.003 0.300 1 388 41 41 ARG CD C 43.371 0.300 1 389 41 41 ARG CG C 28.500 0.300 1 390 41 41 ARG N N 126.332 0.300 1 391 42 42 CYS H H 9.004 0.030 1 392 42 42 CYS HA H 5.309 0.030 1 393 42 42 CYS HB2 H 2.766 0.030 2 394 42 42 CYS HB3 H 2.325 0.030 2 395 42 42 CYS C C 173.417 0.300 1 396 42 42 CYS CA C 57.508 0.300 1 397 42 42 CYS CB C 28.859 0.300 1 398 42 42 CYS N N 123.359 0.300 1 399 43 43 SER H H 9.102 0.030 1 400 43 43 SER HA H 5.324 0.030 1 401 43 43 SER HB2 H 3.940 0.030 2 402 43 43 SER HB3 H 3.800 0.030 2 403 43 43 SER C C 171.429 0.300 1 404 43 43 SER CA C 55.621 0.300 1 405 43 43 SER CB C 64.856 0.300 1 406 43 43 SER N N 125.444 0.300 1 407 44 44 PRO HA H 4.389 0.030 1 408 44 44 PRO HB2 H 2.082 0.030 2 409 44 44 PRO HB3 H 1.620 0.030 2 410 44 44 PRO HD2 H 4.051 0.030 2 411 44 44 PRO HD3 H 3.809 0.030 2 412 44 44 PRO HG2 H 2.106 0.030 2 413 44 44 PRO HG3 H 2.020 0.030 2 414 44 44 PRO C C 176.559 0.300 1 415 44 44 PRO CA C 63.027 0.300 1 416 44 44 PRO CB C 31.935 0.300 1 417 44 44 PRO CD C 50.707 0.300 1 418 44 44 PRO CG C 27.963 0.300 1 419 45 45 ALA H H 8.261 0.030 1 420 45 45 ALA HA H 4.157 0.030 1 421 45 45 ALA HB H 1.206 0.030 1 422 45 45 ALA C C 177.706 0.300 1 423 45 45 ALA CA C 53.284 0.300 1 424 45 45 ALA CB C 18.978 0.300 1 425 45 45 ALA N N 126.162 0.300 1 426 46 46 SER H H 8.275 0.030 1 427 46 46 SER HA H 4.779 0.030 1 428 46 46 SER HB2 H 3.833 0.030 2 429 46 46 SER HB3 H 3.735 0.030 2 430 46 46 SER C C 172.182 0.300 1 431 46 46 SER CA C 55.091 0.300 1 432 46 46 SER CB C 63.130 0.300 1 433 46 46 SER N N 113.009 0.300 1 434 47 47 PRO HA H 4.336 0.030 1 435 47 47 PRO HB2 H 2.215 0.030 2 436 47 47 PRO HB3 H 2.028 0.030 2 437 47 47 PRO HD3 H 3.678 0.030 2 438 47 47 PRO HG2 H 2.056 0.030 2 439 47 47 PRO C C 177.165 0.300 1 440 47 47 PRO CA C 63.268 0.300 1 441 47 47 PRO CB C 32.528 0.300 1 442 47 47 PRO CD C 50.542 0.300 1 443 47 47 PRO CG C 27.132 0.300 1 444 48 48 LYS H H 9.089 0.030 1 445 48 48 LYS HA H 4.408 0.030 1 446 48 48 LYS HB2 H 1.886 0.030 2 447 48 48 LYS HB3 H 1.725 0.030 2 448 48 48 LYS HD2 H 1.681 0.030 1 449 48 48 LYS HD3 H 1.681 0.030 1 450 48 48 LYS HE2 H 3.014 0.030 2 451 48 48 LYS HE3 H 2.974 0.030 2 452 48 48 LYS HG2 H 1.423 0.030 1 453 48 48 LYS HG3 H 1.423 0.030 1 454 48 48 LYS C C 176.917 0.300 1 455 48 48 LYS CA C 55.893 0.300 1 456 48 48 LYS CB C 32.997 0.300 1 457 48 48 LYS CD C 29.145 0.300 1 458 48 48 LYS CE C 42.255 0.300 1 459 48 48 LYS CG C 24.794 0.300 1 460 48 48 LYS N N 122.579 0.300 1 461 49 49 GLY HA2 H 4.021 0.030 2 462 49 49 GLY HA3 H 3.881 0.030 2 463 49 49 GLY C C 174.552 0.300 1 464 49 49 GLY CA C 46.011 0.300 1 465 50 50 GLU H H 8.608 0.030 1 466 50 50 GLU HA H 4.335 0.030 1 467 50 50 GLU HB2 H 2.150 0.030 2 468 50 50 GLU HB3 H 1.971 0.030 2 469 50 50 GLU HG2 H 2.252 0.030 1 470 50 50 GLU HG3 H 2.252 0.030 1 471 50 50 GLU C C 176.672 0.300 1 472 50 50 GLU CA C 56.978 0.300 1 473 50 50 GLU CB C 29.458 0.300 1 474 50 50 GLU CG C 36.692 0.300 1 475 50 50 GLU N N 121.378 0.300 1 476 51 51 GLU H H 8.287 0.030 1 477 51 51 GLU HA H 4.381 0.030 1 478 51 51 GLU HB2 H 2.056 0.030 2 479 51 51 GLU HB3 H 2.019 0.030 2 480 51 51 GLU HG2 H 2.333 0.030 1 481 51 51 GLU HG3 H 2.333 0.030 1 482 51 51 GLU C C 176.218 0.300 1 483 51 51 GLU CA C 56.996 0.300 1 484 51 51 GLU CB C 31.066 0.300 1 485 51 51 GLU CG C 36.949 0.300 1 486 51 51 GLU N N 120.863 0.300 1 487 52 52 GLU H H 8.445 0.030 1 488 52 52 GLU HA H 4.464 0.030 1 489 52 52 GLU HB2 H 2.176 0.030 2 490 52 52 GLU HB3 H 1.974 0.030 2 491 52 52 GLU HG2 H 2.338 0.030 2 492 52 52 GLU HG3 H 2.263 0.030 2 493 52 52 GLU C C 176.128 0.300 1 494 52 52 GLU CA C 55.955 0.300 1 495 52 52 GLU CB C 31.691 0.300 1 496 52 52 GLU CG C 36.685 0.300 1 497 52 52 GLU N N 121.103 0.300 1 498 53 53 GLU H H 8.441 0.030 1 499 53 53 GLU HA H 4.609 0.030 1 500 53 53 GLU HB2 H 2.060 0.030 1 501 53 53 GLU HB3 H 2.060 0.030 1 502 53 53 GLU HG2 H 2.249 0.030 2 503 53 53 GLU HG3 H 2.181 0.030 2 504 53 53 GLU C C 175.816 0.300 1 505 53 53 GLU CA C 56.697 0.300 1 506 53 53 GLU CB C 31.022 0.300 1 507 53 53 GLU CG C 36.776 0.300 1 508 53 53 GLU N N 121.949 0.300 1 509 54 54 ARG H H 8.569 0.030 1 510 54 54 ARG HA H 4.768 0.030 1 511 54 54 ARG HB2 H 1.869 0.030 2 512 54 54 ARG HB3 H 1.781 0.030 2 513 54 54 ARG HD2 H 3.179 0.030 1 514 54 54 ARG HD3 H 3.179 0.030 1 515 54 54 ARG HG2 H 1.723 0.030 2 516 54 54 ARG HG3 H 1.669 0.030 2 517 54 54 ARG C C 174.881 0.300 1 518 54 54 ARG CA C 54.950 0.300 1 519 54 54 ARG CB C 33.374 0.300 1 520 54 54 ARG CD C 43.680 0.300 1 521 54 54 ARG CG C 26.638 0.300 1 522 54 54 ARG N N 123.714 0.300 1 523 55 55 GLU H H 8.650 0.030 1 524 55 55 GLU HA H 5.493 0.030 1 525 55 55 GLU HB2 H 1.946 0.030 1 526 55 55 GLU HB3 H 1.946 0.030 1 527 55 55 GLU HG2 H 2.172 0.030 2 528 55 55 GLU HG3 H 2.043 0.030 2 529 55 55 GLU C C 175.566 0.300 1 530 55 55 GLU CA C 54.915 0.300 1 531 55 55 GLU CB C 33.250 0.300 1 532 55 55 GLU CG C 37.041 0.300 1 533 55 55 GLU N N 123.537 0.300 1 534 56 56 VAL H H 9.419 0.030 1 535 56 56 VAL HA H 4.524 0.030 1 536 56 56 VAL HB H 2.019 0.030 1 537 56 56 VAL HG1 H 0.959 0.030 1 538 56 56 VAL HG2 H 0.908 0.030 1 539 56 56 VAL C C 173.502 0.300 1 540 56 56 VAL CA C 60.981 0.300 1 541 56 56 VAL CB C 36.117 0.300 1 542 56 56 VAL CG1 C 21.093 0.300 2 543 56 56 VAL CG2 C 20.461 0.300 2 544 56 56 VAL N N 123.343 0.300 1 545 57 57 GLN H H 8.767 0.030 1 546 57 57 GLN HA H 5.671 0.030 1 547 57 57 GLN HB2 H 2.060 0.030 2 548 57 57 GLN HB3 H 2.012 0.030 2 549 57 57 GLN HE21 H 7.055 0.030 2 550 57 57 GLN HE22 H 6.555 0.030 2 551 57 57 GLN HG2 H 2.395 0.030 2 552 57 57 GLN HG3 H 2.213 0.030 2 553 57 57 GLN C C 176.357 0.300 1 554 57 57 GLN CA C 54.735 0.300 1 555 57 57 GLN CB C 30.781 0.300 1 556 57 57 GLN CG C 35.046 0.300 1 557 57 57 GLN N N 125.639 0.300 1 558 57 57 GLN NE2 N 110.350 0.300 1 559 58 58 VAL H H 9.217 0.030 1 560 58 58 VAL HA H 5.129 0.030 1 561 58 58 VAL HB H 2.723 0.030 1 562 58 58 VAL HG1 H 1.233 0.030 1 563 58 58 VAL HG2 H 1.494 0.030 1 564 58 58 VAL C C 175.925 0.300 1 565 58 58 VAL CA C 59.652 0.300 1 566 58 58 VAL CB C 36.540 0.300 1 567 58 58 VAL CG1 C 23.165 0.300 2 568 58 58 VAL CG2 C 19.900 0.300 2 569 58 58 VAL N N 117.022 0.300 1 570 59 59 GLY H H 9.008 0.030 1 571 59 59 GLY HA2 H 4.670 0.030 2 572 59 59 GLY HA3 H 3.914 0.030 2 573 59 59 GLY C C 173.386 0.300 1 574 59 59 GLY CA C 45.093 0.300 1 575 59 59 GLY N N 109.174 0.300 1 576 60 60 ARG H H 7.695 0.030 1 577 60 60 ARG HA H 4.866 0.030 1 578 60 60 ARG HB2 H 1.904 0.030 2 579 60 60 ARG HB3 H 1.799 0.030 2 580 60 60 ARG HD2 H 3.241 0.030 2 581 60 60 ARG HG2 H 1.735 0.030 2 582 60 60 ARG HG3 H 1.624 0.030 2 583 60 60 ARG C C 173.760 0.300 1 584 60 60 ARG CA C 52.764 0.300 1 585 60 60 ARG CB C 31.785 0.300 1 586 60 60 ARG CD C 43.382 0.300 1 587 60 60 ARG CG C 26.502 0.300 1 588 60 60 ARG N N 118.520 0.300 1 589 61 61 PRO HA H 3.539 0.030 1 590 61 61 PRO HB2 H 1.666 0.030 1 591 61 61 PRO HB3 H 1.666 0.030 1 592 61 61 PRO HD2 H 3.494 0.030 1 593 61 61 PRO HD3 H 3.494 0.030 1 594 61 61 PRO HG2 H 1.785 0.030 2 595 61 61 PRO HG3 H 0.517 0.030 2 596 61 61 PRO C C 173.175 0.300 1 597 61 61 PRO CA C 62.265 0.300 1 598 61 61 PRO CB C 27.546 0.300 1 599 61 61 PRO CD C 49.185 0.300 1 600 61 61 PRO CG C 26.560 0.300 1 601 62 62 GLU H H 7.879 0.030 1 602 62 62 GLU HA H 4.071 0.030 1 603 62 62 GLU HB2 H 1.842 0.030 2 604 62 62 GLU HB3 H 1.758 0.030 2 605 62 62 GLU HG2 H 1.760 0.030 1 606 62 62 GLU HG3 H 1.760 0.030 1 607 62 62 GLU C C 174.107 0.300 1 608 62 62 GLU CA C 55.229 0.300 1 609 62 62 GLU CB C 32.838 0.300 1 610 62 62 GLU CG C 34.746 0.300 1 611 62 62 GLU N N 118.173 0.300 1 612 63 63 VAL H H 8.930 0.030 1 613 63 63 VAL HA H 4.548 0.030 1 614 63 63 VAL HB H 2.378 0.030 1 615 63 63 VAL HG1 H 1.006 0.030 1 616 63 63 VAL HG2 H 1.193 0.030 1 617 63 63 VAL C C 170.325 0.300 1 618 63 63 VAL CA C 60.770 0.300 1 619 63 63 VAL CB C 35.394 0.300 1 620 63 63 VAL CG1 C 22.195 0.300 2 621 63 63 VAL CG2 C 20.235 0.300 2 622 63 63 VAL N N 117.161 0.300 1 623 64 64 LEU H H 8.332 0.030 1 624 64 64 LEU HA H 5.122 0.030 1 625 64 64 LEU HB2 H 1.788 0.030 2 626 64 64 LEU HB3 H 1.092 0.030 2 627 64 64 LEU HD1 H 0.701 0.030 1 628 64 64 LEU HD2 H 0.648 0.030 1 629 64 64 LEU HG H 1.246 0.030 1 630 64 64 LEU C C 176.243 0.300 1 631 64 64 LEU CA C 53.346 0.300 1 632 64 64 LEU CB C 42.649 0.300 1 633 64 64 LEU CD1 C 24.801 0.300 2 634 64 64 LEU CD2 C 23.878 0.300 2 635 64 64 LEU CG C 27.957 0.300 1 636 64 64 LEU N N 130.510 0.300 1 637 65 65 LEU H H 9.261 0.030 1 638 65 65 LEU HA H 4.443 0.030 1 639 65 65 LEU HB2 H 1.855 0.030 2 640 65 65 LEU HB3 H 1.225 0.030 2 641 65 65 LEU HD1 H 0.750 0.030 1 642 65 65 LEU HD2 H 0.784 0.030 1 643 65 65 LEU HG H 1.610 0.030 1 644 65 65 LEU C C 174.016 0.300 1 645 65 65 LEU CA C 53.920 0.300 1 646 65 65 LEU CB C 42.976 0.300 1 647 65 65 LEU CD1 C 25.749 0.300 2 648 65 65 LEU CD2 C 23.352 0.300 2 649 65 65 LEU CG C 26.626 0.300 1 650 65 65 LEU N N 128.611 0.300 1 651 66 66 ASP H H 8.105 0.030 1 652 66 66 ASP HA H 5.207 0.030 1 653 66 66 ASP HB2 H 2.785 0.030 2 654 66 66 ASP HB3 H 2.450 0.030 2 655 66 66 ASP C C 176.161 0.300 1 656 66 66 ASP CA C 51.001 0.300 1 657 66 66 ASP CB C 42.836 0.300 1 658 66 66 ASP N N 121.799 0.300 1 659 67 67 GLY H H 8.688 0.030 1 660 67 67 GLY HA2 H 3.923 0.030 2 661 67 67 GLY HA3 H 3.808 0.030 2 662 67 67 GLY C C 175.500 0.300 1 663 67 67 GLY CA C 46.591 0.300 1 664 67 67 GLY N N 106.518 0.300 1 665 68 68 LEU H H 8.125 0.030 1 666 68 68 LEU HA H 4.252 0.030 1 667 68 68 LEU HB2 H 1.200 0.030 2 668 68 68 LEU HB3 H 1.008 0.030 2 669 68 68 LEU HD1 H 0.095 0.030 1 670 68 68 LEU HD2 H -0.076 0.030 1 671 68 68 LEU HG H 0.985 0.030 1 672 68 68 LEU C C 174.914 0.300 1 673 68 68 LEU CA C 53.469 0.300 1 674 68 68 LEU CB C 40.422 0.300 1 675 68 68 LEU CD1 C 26.017 0.300 2 676 68 68 LEU CD2 C 20.294 0.300 2 677 68 68 LEU CG C 26.324 0.300 1 678 68 68 LEU N N 119.345 0.300 1 679 69 69 GLU H H 8.207 0.030 1 680 69 69 GLU HA H 4.908 0.030 1 681 69 69 GLU HB2 H 2.006 0.030 2 682 69 69 GLU HB3 H 1.814 0.030 2 683 69 69 GLU HG2 H 2.313 0.030 2 684 69 69 GLU HG3 H 2.281 0.030 2 685 69 69 GLU C C 174.464 0.300 1 686 69 69 GLU CA C 53.081 0.300 1 687 69 69 GLU CB C 31.538 0.300 1 688 69 69 GLU CG C 35.793 0.300 1 689 69 69 GLU N N 119.486 0.300 1 690 70 70 PRO HA H 4.866 0.030 1 691 70 70 PRO HB2 H 2.638 0.030 2 692 70 70 PRO HB3 H 1.917 0.030 2 693 70 70 PRO HD2 H 3.828 0.030 2 694 70 70 PRO HD3 H 3.690 0.030 2 695 70 70 PRO HG2 H 2.036 0.030 2 696 70 70 PRO HG3 H 1.786 0.030 2 697 70 70 PRO C C 178.285 0.300 1 698 70 70 PRO CA C 63.203 0.300 1 699 70 70 PRO CB C 33.726 0.300 1 700 70 70 PRO CD C 51.470 0.300 1 701 70 70 PRO CG C 27.397 0.300 1 702 71 71 GLY H H 7.362 0.030 1 703 71 71 GLY HA2 H 3.807 0.030 2 704 71 71 GLY HA3 H 3.756 0.030 2 705 71 71 GLY C C 174.664 0.300 1 706 71 71 GLY CA C 46.926 0.300 1 707 71 71 GLY N N 113.776 0.300 1 708 72 72 ARG H H 8.036 0.030 1 709 72 72 ARG HA H 4.597 0.030 1 710 72 72 ARG HB2 H 1.621 0.030 2 711 72 72 ARG HB3 H 1.559 0.030 2 712 72 72 ARG HD2 H 3.082 0.030 2 713 72 72 ARG HG2 H 1.506 0.030 2 714 72 72 ARG HG3 H 1.296 0.030 2 715 72 72 ARG C C 173.293 0.300 1 716 72 72 ARG CA C 54.633 0.300 1 717 72 72 ARG CB C 33.704 0.300 1 718 72 72 ARG CD C 43.206 0.300 1 719 72 72 ARG CG C 26.963 0.300 1 720 72 72 ARG N N 119.611 0.300 1 721 73 73 ASP H H 7.785 0.030 1 722 73 73 ASP HA H 5.276 0.030 1 723 73 73 ASP HB2 H 2.412 0.030 2 724 73 73 ASP HB3 H 2.307 0.030 2 725 73 73 ASP C C 175.904 0.300 1 726 73 73 ASP CA C 53.568 0.300 1 727 73 73 ASP CB C 42.970 0.300 1 728 73 73 ASP N N 118.900 0.300 1 729 74 74 TYR H H 9.516 0.030 1 730 74 74 TYR HA H 4.800 0.030 1 731 74 74 TYR HB2 H 2.841 0.030 2 732 74 74 TYR HB3 H 2.536 0.030 2 733 74 74 TYR HD1 H 6.811 0.030 1 734 74 74 TYR HD2 H 6.811 0.030 1 735 74 74 TYR HE1 H 6.812 0.030 1 736 74 74 TYR HE2 H 6.812 0.030 1 737 74 74 TYR C C 174.631 0.300 1 738 74 74 TYR CA C 58.548 0.300 1 739 74 74 TYR CB C 42.029 0.300 1 740 74 74 TYR CD1 C 132.873 0.300 1 741 74 74 TYR CD2 C 132.873 0.300 1 742 74 74 TYR CE1 C 118.547 0.300 1 743 74 74 TYR CE2 C 118.547 0.300 1 744 74 74 TYR N N 121.903 0.300 1 745 75 75 GLU H H 9.248 0.030 1 746 75 75 GLU HA H 4.756 0.030 1 747 75 75 GLU HB2 H 2.012 0.030 2 748 75 75 GLU HB3 H 1.860 0.030 2 749 75 75 GLU HG2 H 2.155 0.030 2 750 75 75 GLU HG3 H 2.048 0.030 2 751 75 75 GLU C C 175.524 0.300 1 752 75 75 GLU CA C 55.621 0.300 1 753 75 75 GLU CB C 30.778 0.300 1 754 75 75 GLU CG C 35.726 0.300 1 755 75 75 GLU N N 122.425 0.300 1 756 76 76 VAL H H 8.884 0.030 1 757 76 76 VAL HA H 5.246 0.030 1 758 76 76 VAL HB H 1.912 0.030 1 759 76 76 VAL HG1 H 0.727 0.030 1 760 76 76 VAL HG2 H 0.764 0.030 1 761 76 76 VAL C C 174.800 0.300 1 762 76 76 VAL CA C 60.199 0.300 1 763 76 76 VAL CB C 33.449 0.300 1 764 76 76 VAL CG1 C 22.797 0.300 2 765 76 76 VAL CG2 C 20.891 0.300 2 766 76 76 VAL N N 126.853 0.300 1 767 77 77 SER H H 9.234 0.030 1 768 77 77 SER HA H 5.398 0.030 1 769 77 77 SER HB2 H 3.631 0.030 2 770 77 77 SER HB3 H 3.569 0.030 2 771 77 77 SER C C 173.138 0.300 1 772 77 77 SER CA C 56.032 0.300 1 773 77 77 SER CB C 66.374 0.300 1 774 77 77 SER N N 120.852 0.300 1 775 78 78 VAL H H 9.092 0.030 1 776 78 78 VAL HA H 4.756 0.030 1 777 78 78 VAL HB H 1.050 0.030 1 778 78 78 VAL HG1 H 0.099 0.030 1 779 78 78 VAL HG2 H -0.460 0.030 1 780 78 78 VAL C C 173.641 0.300 1 781 78 78 VAL CA C 61.246 0.300 1 782 78 78 VAL CB C 34.467 0.300 1 783 78 78 VAL CG1 C 21.281 0.300 2 784 78 78 VAL CG2 C 20.400 0.300 2 785 78 78 VAL N N 122.453 0.300 1 786 79 79 GLN H H 8.587 0.030 1 787 79 79 GLN HA H 4.438 0.030 1 788 79 79 GLN HB2 H 2.058 0.030 2 789 79 79 GLN HB3 H 1.702 0.030 2 790 79 79 GLN HE21 H 7.857 0.030 2 791 79 79 GLN HE22 H 6.790 0.030 2 792 79 79 GLN HG2 H 2.273 0.030 2 793 79 79 GLN HG3 H 2.195 0.030 2 794 79 79 GLN C C 174.999 0.300 1 795 79 79 GLN CA C 54.227 0.300 1 796 79 79 GLN CB C 33.587 0.300 1 797 79 79 GLN CG C 33.753 0.300 1 798 79 79 GLN N N 125.619 0.300 1 799 79 79 GLN NE2 N 109.989 0.300 1 800 80 80 SER H H 8.623 0.030 1 801 80 80 SER HA H 4.756 0.030 1 802 80 80 SER HB2 H 3.723 0.030 2 803 80 80 SER HB3 H 3.652 0.030 2 804 80 80 SER C C 172.264 0.300 1 805 80 80 SER CA C 58.177 0.300 1 806 80 80 SER CB C 63.920 0.300 1 807 80 80 SER N N 122.844 0.300 1 808 81 81 LEU H H 8.348 0.030 1 809 81 81 LEU HA H 5.124 0.030 1 810 81 81 LEU HB2 H 1.265 0.030 2 811 81 81 LEU HB3 H 0.603 0.030 2 812 81 81 LEU HD1 H 0.634 0.030 1 813 81 81 LEU HD2 H 0.676 0.030 1 814 81 81 LEU HG H 1.325 0.030 1 815 81 81 LEU C C 175.775 0.300 1 816 81 81 LEU CA C 54.033 0.300 1 817 81 81 LEU CB C 44.690 0.300 1 818 81 81 LEU CD1 C 26.242 0.300 2 819 81 81 LEU CD2 C 23.555 0.300 2 820 81 81 LEU CG C 27.327 0.300 1 821 81 81 LEU N N 123.191 0.300 1 822 82 82 ARG H H 8.374 0.030 1 823 82 82 ARG HA H 4.616 0.030 1 824 82 82 ARG HB2 H 1.807 0.030 2 825 82 82 ARG HB3 H 1.710 0.030 2 826 82 82 ARG HD2 H 3.267 0.030 2 827 82 82 ARG HG2 H 1.724 0.030 2 828 82 82 ARG HG3 H 1.451 0.030 2 829 82 82 ARG C C 176.864 0.300 1 830 82 82 ARG CA C 55.868 0.300 1 831 82 82 ARG CB C 32.322 0.300 1 832 82 82 ARG CD C 43.402 0.300 1 833 82 82 ARG CG C 26.720 0.300 1 834 82 82 ARG N N 121.029 0.300 1 835 83 83 GLY H H 8.309 0.030 1 836 83 83 GLY HA2 H 4.031 0.030 2 837 83 83 GLY HA3 H 3.888 0.030 2 838 83 83 GLY C C 174.562 0.300 1 839 83 83 GLY CA C 45.963 0.300 1 840 83 83 GLY N N 109.937 0.300 1 841 84 84 PRO HA H 4.573 0.030 1 842 84 84 PRO HB2 H 2.207 0.030 2 843 84 84 PRO HB3 H 2.101 0.030 2 844 84 84 PRO HD2 H 4.052 0.030 2 845 84 84 PRO HD3 H 3.741 0.030 2 846 84 84 PRO HG2 H 2.080 0.030 2 847 84 84 PRO HG3 H 1.959 0.030 2 848 84 84 PRO C C 176.533 0.300 1 849 84 84 PRO CA C 63.485 0.300 1 850 84 84 PRO CB C 32.409 0.300 1 851 84 84 PRO CD C 50.434 0.300 1 852 84 84 PRO CG C 26.226 0.300 1 853 85 85 GLU H H 7.799 0.030 1 854 85 85 GLU HA H 4.369 0.030 1 855 85 85 GLU HB2 H 2.101 0.030 1 856 85 85 GLU HB3 H 2.101 0.030 1 857 85 85 GLU HG2 H 2.296 0.030 2 858 85 85 GLU HG3 H 2.134 0.030 2 859 85 85 GLU C C 174.722 0.300 1 860 85 85 GLU CA C 55.899 0.300 1 861 85 85 GLU CB C 31.911 0.300 1 862 85 85 GLU CG C 36.597 0.300 1 863 85 85 GLU N N 122.093 0.300 1 864 86 86 GLY H H 8.329 0.030 1 865 86 86 GLY HA2 H 5.298 0.030 2 866 86 86 GLY HA3 H 3.559 0.030 2 867 86 86 GLY C C 174.355 0.300 1 868 86 86 GLY CA C 44.034 0.300 1 869 86 86 GLY N N 109.387 0.300 1 870 87 87 SER H H 8.807 0.030 1 871 87 87 SER HA H 4.670 0.030 1 872 87 87 SER HB2 H 4.175 0.030 2 873 87 87 SER HB3 H 3.551 0.030 2 874 87 87 SER C C 175.195 0.300 1 875 87 87 SER CA C 57.737 0.300 1 876 87 87 SER CB C 67.829 0.300 1 877 87 87 SER N N 117.698 0.300 1 878 88 88 GLU H H 8.754 0.030 1 879 88 88 GLU HA H 4.357 0.030 1 880 88 88 GLU HB2 H 2.090 0.030 2 881 88 88 GLU HB3 H 1.918 0.030 2 882 88 88 GLU HG2 H 2.413 0.030 1 883 88 88 GLU HG3 H 2.413 0.030 1 884 88 88 GLU C C 177.474 0.300 1 885 88 88 GLU CA C 57.525 0.300 1 886 88 88 GLU CB C 31.162 0.300 1 887 88 88 GLU CG C 36.611 0.300 1 888 88 88 GLU N N 118.709 0.300 1 889 89 89 ALA H H 8.855 0.030 1 890 89 89 ALA HA H 4.792 0.030 1 891 89 89 ALA HB H 1.212 0.030 1 892 89 89 ALA C C 178.379 0.300 1 893 89 89 ALA CA C 51.264 0.300 1 894 89 89 ALA CB C 20.040 0.300 1 895 89 89 ALA N N 127.301 0.300 1 896 90 90 ARG H H 8.549 0.030 1 897 90 90 ARG HA H 4.658 0.030 1 898 90 90 ARG HB2 H 1.815 0.030 2 899 90 90 ARG HB3 H 1.469 0.030 2 900 90 90 ARG HD2 H 3.475 0.030 2 901 90 90 ARG HD3 H 3.234 0.030 2 902 90 90 ARG HG2 H 1.501 0.030 2 903 90 90 ARG HG3 H 1.372 0.030 2 904 90 90 ARG C C 174.720 0.300 1 905 90 90 ARG CA C 53.575 0.300 1 906 90 90 ARG CB C 33.456 0.300 1 907 90 90 ARG CD C 42.876 0.300 1 908 90 90 ARG CG C 27.019 0.300 1 909 90 90 ARG N N 121.289 0.300 1 910 91 91 GLY H H 8.396 0.030 1 911 91 91 GLY HA2 H 5.306 0.030 2 912 91 91 GLY HA3 H 3.700 0.030 2 913 91 91 GLY C C 173.191 0.300 1 914 91 91 GLY CA C 44.493 0.300 1 915 91 91 GLY N N 108.579 0.300 1 916 92 92 ILE H H 8.891 0.030 1 917 92 92 ILE HA H 4.499 0.030 1 918 92 92 ILE HB H 1.725 0.030 1 919 92 92 ILE HD1 H 0.799 0.030 1 920 92 92 ILE HG12 H 1.643 0.030 2 921 92 92 ILE HG13 H 1.130 0.030 2 922 92 92 ILE HG2 H 0.732 0.030 1 923 92 92 ILE C C 171.877 0.300 1 924 92 92 ILE CA C 60.682 0.300 1 925 92 92 ILE CB C 42.425 0.300 1 926 92 92 ILE CD1 C 14.883 0.300 1 927 92 92 ILE CG1 C 28.519 0.300 1 928 92 92 ILE CG2 C 16.848 0.300 1 929 92 92 ILE N N 118.313 0.300 1 930 93 93 ARG H H 7.980 0.030 1 931 93 93 ARG HA H 5.224 0.030 1 932 93 93 ARG HB2 H 1.807 0.030 2 933 93 93 ARG HB3 H 1.756 0.030 2 934 93 93 ARG HD2 H 3.156 0.030 1 935 93 93 ARG HD3 H 3.156 0.030 1 936 93 93 ARG HG2 H 1.529 0.030 1 937 93 93 ARG HG3 H 1.529 0.030 1 938 93 93 ARG C C 175.072 0.300 1 939 93 93 ARG CA C 54.499 0.300 1 940 93 93 ARG CB C 31.767 0.300 1 941 93 93 ARG CD C 43.071 0.300 1 942 93 93 ARG CG C 27.767 0.300 1 943 93 93 ARG N N 124.879 0.300 1 944 94 94 ALA H H 9.064 0.030 1 945 94 94 ALA HA H 4.731 0.030 1 946 94 94 ALA HB H 1.238 0.030 1 947 94 94 ALA C C 174.494 0.300 1 948 94 94 ALA CA C 50.577 0.300 1 949 94 94 ALA CB C 23.082 0.300 1 950 94 94 ALA N N 126.095 0.300 1 951 95 95 ARG H H 8.263 0.030 1 952 95 95 ARG HA H 5.548 0.030 1 953 95 95 ARG HB2 H 1.771 0.030 2 954 95 95 ARG HB3 H 1.625 0.030 2 955 95 95 ARG HD2 H 3.124 0.030 2 956 95 95 ARG HD3 H 3.052 0.030 2 957 95 95 ARG HE H 7.383 0.030 1 958 95 95 ARG HG2 H 1.346 0.030 2 959 95 95 ARG HG3 H 1.290 0.030 2 960 95 95 ARG C C 176.901 0.300 1 961 95 95 ARG CA C 53.787 0.300 1 962 95 95 ARG CB C 32.426 0.300 1 963 95 95 ARG CD C 43.453 0.300 1 964 95 95 ARG CG C 26.999 0.300 1 965 95 95 ARG N N 123.374 0.300 1 966 95 95 ARG NE N 85.110 0.300 1 967 96 96 THR H H 9.208 0.030 1 968 96 96 THR HA H 4.461 0.030 1 969 96 96 THR HB H 4.740 0.030 1 970 96 96 THR HG2 H 1.118 0.030 1 971 96 96 THR CA C 58.248 0.300 1 972 96 96 THR CB C 68.466 0.300 1 973 96 96 THR CG2 C 24.158 0.300 1 974 96 96 THR N N 119.492 0.300 1 975 97 97 PRO HA H 4.636 0.030 1 976 97 97 PRO HB2 H 2.327 0.030 2 977 97 97 PRO HB3 H 2.168 0.030 2 978 97 97 PRO HD2 H 3.656 0.030 2 979 97 97 PRO HD3 H 3.528 0.030 2 980 97 97 PRO HG2 H 1.999 0.030 2 981 97 97 PRO HG3 H 1.583 0.030 2 982 97 97 PRO C C 175.725 0.300 1 983 97 97 PRO CA C 61.907 0.300 1 984 97 97 PRO CB C 32.590 0.300 1 985 97 97 PRO CD C 50.109 0.300 1 986 97 97 PRO CG C 26.658 0.300 1 987 98 98 THR H H 7.943 0.030 1 988 98 98 THR HA H 4.208 0.030 1 989 98 98 THR HB H 4.324 0.030 1 990 98 98 THR HG2 H 1.216 0.030 1 991 98 98 THR C C 175.058 0.300 1 992 98 98 THR CA C 62.069 0.300 1 993 98 98 THR CB C 69.719 0.300 1 994 98 98 THR CG2 C 22.246 0.300 1 995 98 98 THR N N 107.148 0.300 1 996 99 99 SER H H 8.163 0.030 1 997 99 99 SER HA H 4.524 0.030 1 998 99 99 SER HB2 H 3.849 0.030 1 999 99 99 SER HB3 H 3.849 0.030 1 1000 99 99 SER C C 174.319 0.300 1 1001 99 99 SER CA C 58.107 0.300 1 1002 99 99 SER CB C 64.492 0.300 1 1003 99 99 SER N N 115.114 0.300 1 1004 100 100 GLY H H 8.336 0.030 1 1005 100 100 GLY HA2 H 4.222 0.030 1 1006 100 100 GLY HA3 H 4.222 0.030 1 1007 100 100 GLY C C 171.696 0.300 1 1008 100 100 GLY CA C 44.617 0.300 1 1009 100 100 GLY N N 110.678 0.300 1 1010 101 101 PRO HA H 4.506 0.030 1 1011 101 101 PRO HB2 H 2.337 0.030 2 1012 101 101 PRO HB3 H 2.019 0.030 2 1013 101 101 PRO HD2 H 3.659 0.030 1 1014 101 101 PRO HD3 H 3.659 0.030 1 1015 101 101 PRO HG2 H 2.059 0.030 2 1016 101 101 PRO CA C 63.358 0.300 1 1017 101 101 PRO CB C 32.313 0.300 1 1018 101 101 PRO CD C 49.802 0.300 1 1019 101 101 PRO CG C 27.240 0.300 1 stop_ save_