data_11110 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of the 33rd fibronectin type III domain of human Tenascin-X ; _BMRB_accession_number 11110 _BMRB_flat_file_name bmr11110.str _Entry_type original _Submission_date 2010-02-18 _Accession_date 2010-02-22 _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 Tochio N. . . 2 Koshiba S. . . 3 Inoue M. . . 4 Kigawa T. . . 5 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 556 "13C chemical shifts" 431 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-02-18 original author . stop_ _Original_release_date 2011-02-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The solution structure of the 33rd fibronectin type III domain of human Tenascin-X ; _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 Tochio N. . . 2 Koshiba S. . . 3 Inoue M. . . 4 Kigawa T. . . 5 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 Tenascin-X _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'fn3 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 'fn3 domain' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; GSSGSSGLEAPRDLEAKEVT PRTALLTWTEPPVRPAGYLL SFHTPGGQTQEILLPGGITS HQLLGLFPSTSYNARLQAMW GQSLLPPVSTSFTTGGLRIS GPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 LEU 9 GLU 10 ALA 11 PRO 12 ARG 13 ASP 14 LEU 15 GLU 16 ALA 17 LYS 18 GLU 19 VAL 20 THR 21 PRO 22 ARG 23 THR 24 ALA 25 LEU 26 LEU 27 THR 28 TRP 29 THR 30 GLU 31 PRO 32 PRO 33 VAL 34 ARG 35 PRO 36 ALA 37 GLY 38 TYR 39 LEU 40 LEU 41 SER 42 PHE 43 HIS 44 THR 45 PRO 46 GLY 47 GLY 48 GLN 49 THR 50 GLN 51 GLU 52 ILE 53 LEU 54 LEU 55 PRO 56 GLY 57 GLY 58 ILE 59 THR 60 SER 61 HIS 62 GLN 63 LEU 64 LEU 65 GLY 66 LEU 67 PHE 68 PRO 69 SER 70 THR 71 SER 72 TYR 73 ASN 74 ALA 75 ARG 76 LEU 77 GLN 78 ALA 79 MET 80 TRP 81 GLY 82 GLN 83 SER 84 LEU 85 LEU 86 PRO 87 PRO 88 VAL 89 SER 90 THR 91 SER 92 PHE 93 THR 94 THR 95 GLY 96 GLY 97 LEU 98 ARG 99 ILE 100 SER 101 GLY 102 PRO 103 SER 104 SER 105 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2CUM "The Solution Structure Of The 33rd Fibronectin Type Iii Domain Of Human Tenascin-X" 100.00 105 100.00 100.00 2.45e-65 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . P050207-05 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.3mM FN3 domain [U-15N,13C]; 20mM d-Tris HCl; 100mM NaCl; 1mM d-DTT; 0.02% NaN3; 90% H2O, 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.3 mM '[U-13C; U-15N]' 'd-Tris HCl' 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20031121 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRVIEW _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_KUJIRA _Saveframe_category software _Name Kujira _Version 0.9295 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structure solution' 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_15N-SEPARATED_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-SEPARATED NOESY' _Sample_label $sample_1 save_ save_3D_13C-SEPARATED_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 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_ _Software_label $XWINNMR $NMRPipe $NMRVIEW $KUJIRA $CYANA stop_ loop_ _Experiment_label '3D 15N-SEPARATED NOESY' '3D 13C-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 'fn3 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 4.367 0.030 1 2 6 6 SER HB2 H 3.821 0.030 2 3 6 6 SER C C 174.925 0.300 1 4 6 6 SER CA C 58.832 0.300 1 5 6 6 SER CB C 63.792 0.300 1 6 7 7 GLY H H 8.368 0.030 1 7 7 7 GLY HA2 H 3.862 0.030 2 8 7 7 GLY HA3 H 3.809 0.030 2 9 7 7 GLY C C 173.784 0.300 1 10 7 7 GLY CA C 45.384 0.300 1 11 7 7 GLY N N 110.594 0.300 1 12 8 8 LEU H H 7.705 0.030 1 13 8 8 LEU HA H 3.970 0.030 1 14 8 8 LEU HB2 H 1.347 0.030 2 15 8 8 LEU HB3 H 0.971 0.030 2 16 8 8 LEU HD1 H 0.517 0.030 1 17 8 8 LEU HD2 H 0.325 0.030 1 18 8 8 LEU HG H 1.222 0.030 1 19 8 8 LEU C C 176.228 0.300 1 20 8 8 LEU CA C 54.952 0.300 1 21 8 8 LEU CB C 41.523 0.300 1 22 8 8 LEU CD1 C 24.623 0.300 2 23 8 8 LEU CD2 C 22.529 0.300 2 24 8 8 LEU CG C 26.546 0.300 1 25 8 8 LEU N N 121.049 0.300 1 26 9 9 GLU H H 7.899 0.030 1 27 9 9 GLU HA H 4.420 0.030 1 28 9 9 GLU HB2 H 2.054 0.030 2 29 9 9 GLU HB3 H 1.861 0.030 2 30 9 9 GLU HG2 H 2.135 0.030 1 31 9 9 GLU HG3 H 2.135 0.030 1 32 9 9 GLU C C 174.481 0.300 1 33 9 9 GLU CA C 55.676 0.300 1 34 9 9 GLU CB C 31.965 0.300 1 35 9 9 GLU CG C 36.241 0.300 1 36 9 9 GLU N N 120.360 0.300 1 37 10 10 ALA H H 8.088 0.030 1 38 10 10 ALA HA H 4.631 0.030 1 39 10 10 ALA HB H 1.494 0.030 1 40 10 10 ALA C C 175.713 0.300 1 41 10 10 ALA CA C 50.249 0.300 1 42 10 10 ALA CB C 19.118 0.300 1 43 10 10 ALA N N 122.148 0.300 1 44 11 11 PRO HA H 4.641 0.030 1 45 11 11 PRO HB2 H 2.389 0.030 2 46 11 11 PRO HB3 H 1.788 0.030 2 47 11 11 PRO HD2 H 3.962 0.030 2 48 11 11 PRO HD3 H 3.727 0.030 2 49 11 11 PRO HG2 H 1.845 0.030 2 50 11 11 PRO HG3 H 1.778 0.030 2 51 11 11 PRO C C 174.097 0.300 1 52 11 11 PRO CA C 62.733 0.300 1 53 11 11 PRO CB C 33.022 0.300 1 54 11 11 PRO CD C 50.253 0.300 1 55 11 11 PRO CG C 27.826 0.300 1 56 12 12 ARG H H 8.268 0.030 1 57 12 12 ARG HA H 4.771 0.030 1 58 12 12 ARG HB2 H 1.889 0.030 2 59 12 12 ARG HB3 H 1.655 0.030 2 60 12 12 ARG HD2 H 3.224 0.030 1 61 12 12 ARG HD3 H 3.224 0.030 1 62 12 12 ARG HE H 7.330 0.030 1 63 12 12 ARG HG2 H 1.639 0.030 1 64 12 12 ARG HG3 H 1.639 0.030 1 65 12 12 ARG C C 174.774 0.300 1 66 12 12 ARG CA C 54.630 0.300 1 67 12 12 ARG CB C 33.826 0.300 1 68 12 12 ARG CD C 43.564 0.300 1 69 12 12 ARG CG C 27.236 0.300 1 70 12 12 ARG N N 116.275 0.300 1 71 12 12 ARG NE N 84.958 0.300 1 72 13 13 ASP H H 8.717 0.030 1 73 13 13 ASP HA H 4.282 0.030 1 74 13 13 ASP HB2 H 2.893 0.030 2 75 13 13 ASP HB3 H 2.775 0.030 2 76 13 13 ASP C C 174.642 0.300 1 77 13 13 ASP CA C 54.965 0.300 1 78 13 13 ASP CB C 39.498 0.300 1 79 13 13 ASP N N 115.618 0.300 1 80 14 14 LEU H H 7.704 0.030 1 81 14 14 LEU HA H 5.229 0.030 1 82 14 14 LEU HB2 H 1.704 0.030 2 83 14 14 LEU HB3 H 1.008 0.030 2 84 14 14 LEU HD1 H 0.933 0.030 1 85 14 14 LEU HD2 H 0.607 0.030 1 86 14 14 LEU HG H 1.288 0.030 1 87 14 14 LEU C C 176.562 0.300 1 88 14 14 LEU CA C 55.634 0.300 1 89 14 14 LEU CB C 42.664 0.300 1 90 14 14 LEU CD1 C 24.547 0.300 2 91 14 14 LEU CD2 C 27.160 0.300 2 92 14 14 LEU CG C 27.347 0.300 1 93 14 14 LEU N N 119.530 0.300 1 94 15 15 GLU H H 9.204 0.030 1 95 15 15 GLU HA H 4.744 0.030 1 96 15 15 GLU HB2 H 1.871 0.030 1 97 15 15 GLU HB3 H 1.871 0.030 1 98 15 15 GLU HG2 H 2.116 0.030 1 99 15 15 GLU HG3 H 2.116 0.030 1 100 15 15 GLU C C 173.743 0.300 1 101 15 15 GLU CA C 55.145 0.300 1 102 15 15 GLU CB C 34.186 0.300 1 103 15 15 GLU CG C 35.863 0.300 1 104 15 15 GLU N N 126.921 0.300 1 105 16 16 ALA H H 8.812 0.030 1 106 16 16 ALA HA H 4.883 0.030 1 107 16 16 ALA HB H 0.648 0.030 1 108 16 16 ALA C C 175.824 0.300 1 109 16 16 ALA CA C 50.302 0.300 1 110 16 16 ALA CB C 19.101 0.300 1 111 16 16 ALA N N 124.610 0.300 1 112 17 17 LYS H H 9.182 0.030 1 113 17 17 LYS HA H 4.439 0.030 1 114 17 17 LYS HB2 H 1.788 0.030 2 115 17 17 LYS HB3 H 1.683 0.030 2 116 17 17 LYS HD2 H 1.579 0.030 1 117 17 17 LYS HD3 H 1.579 0.030 1 118 17 17 LYS HE2 H 2.850 0.030 2 119 17 17 LYS HE3 H 2.833 0.030 2 120 17 17 LYS HG2 H 1.306 0.030 1 121 17 17 LYS HG3 H 1.306 0.030 1 122 17 17 LYS C C 174.289 0.300 1 123 17 17 LYS CA C 54.838 0.300 1 124 17 17 LYS CB C 35.395 0.300 1 125 17 17 LYS CD C 28.913 0.300 1 126 17 17 LYS CE C 42.022 0.300 1 127 17 17 LYS CG C 24.744 0.300 1 128 17 17 LYS N N 124.470 0.300 1 129 18 18 GLU H H 8.319 0.030 1 130 18 18 GLU HA H 3.925 0.030 1 131 18 18 GLU HB2 H 1.933 0.030 2 132 18 18 GLU HB3 H 1.806 0.030 2 133 18 18 GLU HG2 H 2.070 0.030 1 134 18 18 GLU HG3 H 2.070 0.030 1 135 18 18 GLU C C 175.097 0.300 1 136 18 18 GLU CA C 55.852 0.300 1 137 18 18 GLU CB C 28.599 0.300 1 138 18 18 GLU CG C 36.144 0.300 1 139 18 18 GLU N N 115.610 0.300 1 140 19 19 VAL H H 8.310 0.030 1 141 19 19 VAL HA H 4.155 0.030 1 142 19 19 VAL HB H 2.006 0.030 1 143 19 19 VAL HG1 H 1.117 0.030 1 144 19 19 VAL HG2 H 0.578 0.030 1 145 19 19 VAL C C 176.955 0.300 1 146 19 19 VAL CA C 63.576 0.300 1 147 19 19 VAL CB C 32.357 0.300 1 148 19 19 VAL CG1 C 23.163 0.300 2 149 19 19 VAL CG2 C 21.537 0.300 2 150 19 19 VAL N N 120.167 0.300 1 151 20 20 THR H H 9.056 0.030 1 152 20 20 THR HA H 5.011 0.030 1 153 20 20 THR HB H 4.756 0.030 1 154 20 20 THR HG2 H 1.105 0.030 1 155 20 20 THR C C 173.572 0.300 1 156 20 20 THR CA C 60.987 0.300 1 157 20 20 THR CB C 68.583 0.300 1 158 20 20 THR CG2 C 20.252 0.300 1 159 20 20 THR N N 124.912 0.300 1 160 21 21 PRO HA H 4.776 0.030 1 161 21 21 PRO HB2 H 2.159 0.030 2 162 21 21 PRO HB3 H 1.740 0.030 2 163 21 21 PRO HD2 H 3.679 0.030 2 164 21 21 PRO HD3 H 3.949 0.030 2 165 21 21 PRO HG2 H 2.092 0.030 2 166 21 21 PRO HG3 H 1.597 0.030 2 167 21 21 PRO C C 174.501 0.300 1 168 21 21 PRO CA C 65.801 0.300 1 169 21 21 PRO CB C 32.422 0.300 1 170 21 21 PRO CD C 51.347 0.300 1 171 21 21 PRO CG C 29.143 0.300 1 172 22 22 ARG H H 6.758 0.030 1 173 22 22 ARG HA H 4.712 0.030 1 174 22 22 ARG HB2 H 2.126 0.030 2 175 22 22 ARG HB3 H 1.510 0.030 2 176 22 22 ARG HD2 H 3.248 0.030 2 177 22 22 ARG HD3 H 3.102 0.030 2 178 22 22 ARG HG2 H 1.464 0.030 2 179 22 22 ARG HG3 H 1.609 0.030 2 180 22 22 ARG C C 176.057 0.300 1 181 22 22 ARG CA C 54.115 0.300 1 182 22 22 ARG CB C 34.069 0.300 1 183 22 22 ARG CD C 43.432 0.300 1 184 22 22 ARG CG C 27.864 0.300 1 185 22 22 ARG N N 102.782 0.300 1 186 23 23 THR H H 7.397 0.030 1 187 23 23 THR HA H 5.006 0.030 1 188 23 23 THR HB H 4.135 0.030 1 189 23 23 THR HG2 H 1.052 0.030 1 190 23 23 THR C C 171.491 0.300 1 191 23 23 THR CA C 59.253 0.300 1 192 23 23 THR CB C 73.001 0.300 1 193 23 23 THR CG2 C 22.139 0.300 1 194 23 23 THR N N 109.608 0.300 1 195 24 24 ALA H H 7.803 0.030 1 196 24 24 ALA HA H 4.335 0.030 1 197 24 24 ALA HB H 0.539 0.030 1 198 24 24 ALA C C 173.440 0.300 1 199 24 24 ALA CA C 52.496 0.300 1 200 24 24 ALA CB C 23.025 0.300 1 201 24 24 ALA N N 117.662 0.300 1 202 25 25 LEU H H 8.521 0.030 1 203 25 25 LEU HA H 4.582 0.030 1 204 25 25 LEU HB2 H 1.619 0.030 2 205 25 25 LEU HB3 H 1.111 0.030 2 206 25 25 LEU HD1 H 0.618 0.030 1 207 25 25 LEU HD2 H 0.571 0.030 1 208 25 25 LEU HG H 1.065 0.030 1 209 25 25 LEU C C 174.814 0.300 1 210 25 25 LEU CA C 53.584 0.300 1 211 25 25 LEU CB C 43.981 0.300 1 212 25 25 LEU CD1 C 25.777 0.300 2 213 25 25 LEU CD2 C 22.731 0.300 2 214 25 25 LEU CG C 26.917 0.300 1 215 25 25 LEU N N 124.425 0.300 1 216 26 26 LEU H H 8.586 0.030 1 217 26 26 LEU HA H 5.253 0.030 1 218 26 26 LEU HB2 H 1.978 0.030 2 219 26 26 LEU HB3 H 1.415 0.030 2 220 26 26 LEU HD1 H 0.726 0.030 1 221 26 26 LEU HD2 H 0.527 0.030 1 222 26 26 LEU HG H 1.524 0.030 1 223 26 26 LEU C C 176.228 0.300 1 224 26 26 LEU CA C 53.270 0.300 1 225 26 26 LEU CB C 43.067 0.300 1 226 26 26 LEU CD1 C 26.937 0.300 2 227 26 26 LEU CD2 C 23.184 0.300 2 228 26 26 LEU CG C 27.451 0.300 1 229 26 26 LEU N N 127.512 0.300 1 230 27 27 THR H H 8.912 0.030 1 231 27 27 THR HA H 4.862 0.030 1 232 27 27 THR HB H 4.152 0.030 1 233 27 27 THR HG2 H 0.904 0.030 1 234 27 27 THR C C 172.683 0.300 1 235 27 27 THR CA C 60.092 0.300 1 236 27 27 THR CB C 71.914 0.300 1 237 27 27 THR CG2 C 21.057 0.300 1 238 27 27 THR N N 111.964 0.300 1 239 28 28 TRP H H 7.833 0.030 1 240 28 28 TRP HA H 4.907 0.030 1 241 28 28 TRP HB2 H 3.276 0.030 2 242 28 28 TRP HB3 H 2.950 0.030 2 243 28 28 TRP HD1 H 6.585 0.030 1 244 28 28 TRP HE1 H 8.384 0.030 1 245 28 28 TRP HE3 H 6.678 0.030 1 246 28 28 TRP HH2 H 6.314 0.030 1 247 28 28 TRP HZ2 H 6.324 0.030 1 248 28 28 TRP HZ3 H 6.330 0.030 1 249 28 28 TRP C C 173.572 0.300 1 250 28 28 TRP CA C 56.956 0.300 1 251 28 28 TRP CB C 30.160 0.300 1 252 28 28 TRP CD1 C 124.451 0.300 1 253 28 28 TRP CE3 C 120.425 0.300 1 254 28 28 TRP CH2 C 122.886 0.300 1 255 28 28 TRP CZ2 C 114.112 0.300 1 256 28 28 TRP CZ3 C 120.248 0.300 1 257 28 28 TRP N N 116.624 0.300 1 258 28 28 TRP NE1 N 125.742 0.300 1 259 29 29 THR H H 8.989 0.030 1 260 29 29 THR HA H 4.441 0.030 1 261 29 29 THR HB H 3.918 0.030 1 262 29 29 THR HG2 H 1.274 0.030 1 263 29 29 THR C C 174.865 0.300 1 264 29 29 THR CA C 61.388 0.300 1 265 29 29 THR CB C 69.717 0.300 1 266 29 29 THR CG2 C 22.410 0.300 1 267 29 29 THR N N 115.369 0.300 1 268 30 30 GLU H H 8.970 0.030 1 269 30 30 GLU HA H 4.572 0.030 1 270 30 30 GLU HB2 H 2.083 0.030 1 271 30 30 GLU HB3 H 2.083 0.030 1 272 30 30 GLU HG2 H 2.571 0.030 2 273 30 30 GLU HG3 H 2.400 0.030 2 274 30 30 GLU C C 174.037 0.300 1 275 30 30 GLU CA C 55.838 0.300 1 276 30 30 GLU CB C 30.456 0.300 1 277 30 30 GLU CG C 36.997 0.300 1 278 30 30 GLU N N 127.289 0.300 1 279 31 31 PRO HB2 H 2.349 0.030 1 280 31 31 PRO HB3 H 2.349 0.030 1 281 31 31 PRO HD2 H 3.824 0.030 2 282 31 31 PRO HD3 H 3.898 0.030 2 283 31 31 PRO HG2 H 2.268 0.030 2 284 31 31 PRO HG3 H 1.980 0.030 2 285 31 31 PRO CA C 61.593 0.300 1 286 31 31 PRO CB C 31.339 0.300 1 287 31 31 PRO CD C 50.673 0.300 1 288 31 31 PRO CG C 27.262 0.300 1 289 32 32 PRO HA H 4.244 0.030 1 290 32 32 PRO HB2 H 2.360 0.030 2 291 32 32 PRO HB3 H 1.954 0.030 2 292 32 32 PRO HD2 H 3.744 0.030 2 293 32 32 PRO HG2 H 2.079 0.030 2 294 32 32 PRO HG3 H 2.031 0.030 2 295 32 32 PRO C C 177.208 0.300 1 296 32 32 PRO CA C 64.956 0.300 1 297 32 32 PRO CB C 32.094 0.300 1 298 32 32 PRO CD C 50.563 0.300 1 299 32 32 PRO CG C 27.796 0.300 1 300 33 33 VAL H H 7.146 0.030 1 301 33 33 VAL HA H 4.109 0.030 1 302 33 33 VAL HB H 1.835 0.030 1 303 33 33 VAL HG1 H 0.852 0.030 1 304 33 33 VAL HG2 H 0.825 0.030 1 305 33 33 VAL C C 175.178 0.300 1 306 33 33 VAL CA C 61.064 0.300 1 307 33 33 VAL CB C 32.641 0.300 1 308 33 33 VAL CG1 C 21.078 0.300 2 309 33 33 VAL CG2 C 20.980 0.300 2 310 33 33 VAL N N 116.441 0.300 1 311 34 34 ARG H H 8.389 0.030 1 312 34 34 ARG HA H 4.226 0.030 1 313 34 34 ARG HB2 H 1.754 0.030 2 314 34 34 ARG HB3 H 1.863 0.030 2 315 34 34 ARG HD2 H 3.138 0.030 2 316 34 34 ARG HD3 H 3.099 0.030 2 317 34 34 ARG HE H 7.558 0.030 1 318 34 34 ARG HG2 H 1.853 0.030 2 319 34 34 ARG HG3 H 1.671 0.030 2 320 34 34 ARG C C 174.602 0.300 1 321 34 34 ARG CA C 55.207 0.300 1 322 34 34 ARG CB C 30.663 0.300 1 323 34 34 ARG CD C 43.927 0.300 1 324 34 34 ARG CG C 26.471 0.300 1 325 34 34 ARG N N 127.802 0.300 1 326 34 34 ARG NE N 85.146 0.300 1 327 35 35 PRO HA H 3.917 0.030 1 328 35 35 PRO HB2 H 1.528 0.030 1 329 35 35 PRO HB3 H 1.528 0.030 1 330 35 35 PRO HD2 H 4.027 0.030 2 331 35 35 PRO HD3 H 3.639 0.030 2 332 35 35 PRO HG2 H 1.452 0.030 2 333 35 35 PRO HG3 H 1.542 0.030 2 334 35 35 PRO C C 175.249 0.300 1 335 35 35 PRO CA C 62.054 0.300 1 336 35 35 PRO CB C 32.224 0.300 1 337 35 35 PRO CD C 50.790 0.300 1 338 35 35 PRO CG C 27.281 0.300 1 339 36 36 ALA H H 7.918 0.030 1 340 36 36 ALA HA H 4.136 0.030 1 341 36 36 ALA HB H 1.355 0.030 1 342 36 36 ALA C C 178.137 0.300 1 343 36 36 ALA CA C 53.532 0.300 1 344 36 36 ALA CB C 19.025 0.300 1 345 36 36 ALA N N 121.326 0.300 1 346 37 37 GLY H H 7.163 0.030 1 347 37 37 GLY HA2 H 3.955 0.030 1 348 37 37 GLY HA3 H 3.955 0.030 1 349 37 37 GLY C C 169.926 0.300 1 350 37 37 GLY CA C 44.515 0.300 1 351 37 37 GLY N N 101.976 0.300 1 352 38 38 TYR H H 8.784 0.030 1 353 38 38 TYR HA H 5.229 0.030 1 354 38 38 TYR HB2 H 2.433 0.030 2 355 38 38 TYR HB3 H 2.398 0.030 2 356 38 38 TYR HD1 H 6.734 0.030 1 357 38 38 TYR HD2 H 6.734 0.030 1 358 38 38 TYR C C 173.905 0.300 1 359 38 38 TYR CA C 56.463 0.300 1 360 38 38 TYR CB C 43.823 0.300 1 361 38 38 TYR N N 114.685 0.300 1 362 39 39 LEU H H 9.134 0.030 1 363 39 39 LEU HA H 4.971 0.030 1 364 39 39 LEU HB2 H 1.732 0.030 2 365 39 39 LEU HB3 H 1.272 0.030 2 366 39 39 LEU HD2 H 0.752 0.030 1 367 39 39 LEU HG H 1.323 0.030 1 368 39 39 LEU C C 175.562 0.300 1 369 39 39 LEU CA C 54.086 0.300 1 370 39 39 LEU CB C 44.396 0.300 1 371 39 39 LEU CD2 C 23.655 0.300 2 372 39 39 LEU CG C 27.788 0.300 1 373 39 39 LEU N N 122.339 0.300 1 374 40 40 LEU H H 9.352 0.030 1 375 40 40 LEU HA H 5.321 0.030 1 376 40 40 LEU HB2 H 1.853 0.030 2 377 40 40 LEU HB3 H 0.960 0.030 2 378 40 40 LEU HD1 H 0.734 0.030 1 379 40 40 LEU HD2 H 0.725 0.030 1 380 40 40 LEU HG H 1.488 0.030 1 381 40 40 LEU C C 174.380 0.300 1 382 40 40 LEU CA C 53.343 0.300 1 383 40 40 LEU CB C 43.872 0.300 1 384 40 40 LEU CD1 C 23.835 0.300 2 385 40 40 LEU CD2 C 26.795 0.300 2 386 40 40 LEU CG C 28.103 0.300 1 387 40 40 LEU N N 134.129 0.300 1 388 41 41 SER H H 9.421 0.030 1 389 41 41 SER HA H 5.957 0.030 1 390 41 41 SER HB2 H 3.696 0.030 1 391 41 41 SER HB3 H 3.696 0.030 1 392 41 41 SER C C 173.622 0.300 1 393 41 41 SER CA C 56.263 0.300 1 394 41 41 SER CB C 65.624 0.300 1 395 41 41 SER N N 121.340 0.300 1 396 42 42 PHE H H 8.966 0.030 1 397 42 42 PHE HA H 5.938 0.030 1 398 42 42 PHE HB2 H 3.132 0.030 2 399 42 42 PHE HB3 H 2.994 0.030 2 400 42 42 PHE HD1 H 6.931 0.030 1 401 42 42 PHE HD2 H 6.931 0.030 1 402 42 42 PHE HE1 H 7.139 0.030 1 403 42 42 PHE HE2 H 7.139 0.030 1 404 42 42 PHE HZ H 7.226 0.030 1 405 42 42 PHE C C 173.430 0.300 1 406 42 42 PHE CA C 56.515 0.300 1 407 42 42 PHE CB C 41.853 0.300 1 408 42 42 PHE CD1 C 131.441 0.300 1 409 42 42 PHE CD2 C 131.441 0.300 1 410 42 42 PHE CE1 C 131.502 0.300 1 411 42 42 PHE CE2 C 131.502 0.300 1 412 42 42 PHE CZ C 130.563 0.300 1 413 42 42 PHE N N 119.162 0.300 1 414 43 43 HIS H H 8.677 0.030 1 415 43 43 HIS HA H 5.197 0.030 1 416 43 43 HIS HB2 H 3.232 0.030 2 417 43 43 HIS HB3 H 2.932 0.030 2 418 43 43 HIS HD2 H 6.686 0.030 1 419 43 43 HIS HE1 H 7.646 0.030 1 420 43 43 HIS CA C 55.226 0.300 1 421 43 43 HIS CB C 33.248 0.300 1 422 43 43 HIS CE1 C 138.175 0.300 1 423 43 43 HIS N N 116.497 0.300 1 424 44 44 THR H H 8.216 0.030 1 425 44 44 THR HA H 4.899 0.030 1 426 44 44 THR HB H 3.812 0.030 1 427 44 44 THR HG2 H 0.943 0.030 1 428 44 44 THR CA C 58.209 0.300 1 429 44 44 THR CB C 69.490 0.300 1 430 44 44 THR CG2 C 20.547 0.300 1 431 45 45 PRO HA H 4.293 0.030 1 432 45 45 PRO HB2 H 2.263 0.030 2 433 45 45 PRO HB3 H 1.865 0.030 2 434 45 45 PRO HD2 H 3.724 0.030 2 435 45 45 PRO HD3 H 3.490 0.030 2 436 45 45 PRO HG2 H 1.772 0.030 2 437 45 45 PRO HG3 H 2.053 0.030 2 438 45 45 PRO CA C 65.001 0.300 1 439 45 45 PRO CB C 31.294 0.300 1 440 45 45 PRO CD C 51.332 0.300 1 441 45 45 PRO CG C 28.092 0.300 1 442 46 46 GLY H H 8.935 0.030 1 443 46 46 GLY HA2 H 4.117 0.030 2 444 46 46 GLY HA3 H 3.783 0.030 2 445 46 46 GLY C C 174.705 0.300 1 446 46 46 GLY CA C 45.457 0.300 1 447 47 47 GLY H H 8.534 0.030 1 448 47 47 GLY HA2 H 4.377 0.030 2 449 47 47 GLY HA3 H 3.830 0.030 2 450 47 47 GLY C C 173.926 0.300 1 451 47 47 GLY CA C 43.762 0.300 1 452 47 47 GLY N N 109.601 0.300 1 453 48 48 GLN H H 8.428 0.030 1 454 48 48 GLN HA H 4.348 0.030 1 455 48 48 GLN HB2 H 2.045 0.030 2 456 48 48 GLN HB3 H 1.994 0.030 2 457 48 48 GLN HE21 H 7.627 0.030 2 458 48 48 GLN HE22 H 6.891 0.030 2 459 48 48 GLN HG2 H 2.397 0.030 1 460 48 48 GLN HG3 H 2.397 0.030 1 461 48 48 GLN C C 176.814 0.300 1 462 48 48 GLN CA C 55.592 0.300 1 463 48 48 GLN CB C 29.646 0.300 1 464 48 48 GLN CG C 33.820 0.300 1 465 48 48 GLN N N 119.145 0.300 1 466 48 48 GLN NE2 N 112.856 0.300 1 467 49 49 THR H H 8.783 0.030 1 468 49 49 THR HA H 4.396 0.030 1 469 49 49 THR HB H 3.941 0.030 1 470 49 49 THR HG2 H 1.044 0.030 1 471 49 49 THR C C 173.956 0.300 1 472 49 49 THR CA C 63.611 0.300 1 473 49 49 THR CB C 69.467 0.300 1 474 49 49 THR CG2 C 22.339 0.300 1 475 49 49 THR N N 121.480 0.300 1 476 50 50 GLN H H 8.451 0.030 1 477 50 50 GLN HA H 4.444 0.030 1 478 50 50 GLN HB2 H 1.538 0.030 2 479 50 50 GLN HB3 H 1.002 0.030 2 480 50 50 GLN HE21 H 7.325 0.030 2 481 50 50 GLN HE22 H 6.926 0.030 2 482 50 50 GLN HG2 H 2.119 0.030 1 483 50 50 GLN HG3 H 2.119 0.030 1 484 50 50 GLN C C 174.067 0.300 1 485 50 50 GLN CA C 54.653 0.300 1 486 50 50 GLN CB C 30.757 0.300 1 487 50 50 GLN CG C 34.232 0.300 1 488 50 50 GLN N N 127.069 0.300 1 489 50 50 GLN NE2 N 112.057 0.300 1 490 51 51 GLU H H 8.412 0.030 1 491 51 51 GLU HA H 5.229 0.030 1 492 51 51 GLU HB2 H 1.849 0.030 2 493 51 51 GLU HB3 H 1.770 0.030 2 494 51 51 GLU HG2 H 2.039 0.030 1 495 51 51 GLU HG3 H 2.039 0.030 1 496 51 51 GLU C C 175.855 0.300 1 497 51 51 GLU CA C 55.007 0.300 1 498 51 51 GLU CB C 33.076 0.300 1 499 51 51 GLU CG C 36.525 0.300 1 500 51 51 GLU N N 121.224 0.300 1 501 52 52 ILE H H 9.489 0.030 1 502 52 52 ILE HA H 4.312 0.030 1 503 52 52 ILE HB H 1.716 0.030 1 504 52 52 ILE HD1 H 0.954 0.030 1 505 52 52 ILE HG12 H 1.504 0.030 2 506 52 52 ILE HG13 H 1.163 0.030 2 507 52 52 ILE HG2 H 0.739 0.030 1 508 52 52 ILE C C 173.582 0.300 1 509 52 52 ILE CA C 60.612 0.300 1 510 52 52 ILE CB C 41.962 0.300 1 511 52 52 ILE CD1 C 14.375 0.300 1 512 52 52 ILE CG1 C 27.755 0.300 1 513 52 52 ILE CG2 C 17.488 0.300 1 514 52 52 ILE N N 124.504 0.300 1 515 53 53 LEU H H 8.437 0.030 1 516 53 53 LEU HA H 5.008 0.030 1 517 53 53 LEU HB2 H 1.575 0.030 2 518 53 53 LEU HB3 H 1.522 0.030 2 519 53 53 LEU HD1 H 0.836 0.030 1 520 53 53 LEU HD2 H 0.832 0.030 1 521 53 53 LEU HG H 1.528 0.030 1 522 53 53 LEU C C 176.380 0.300 1 523 53 53 LEU CA C 54.234 0.300 1 524 53 53 LEU CB C 42.587 0.300 1 525 53 53 LEU CD1 C 24.677 0.300 2 526 53 53 LEU CD2 C 24.913 0.300 2 527 53 53 LEU CG C 27.392 0.300 1 528 53 53 LEU N N 128.768 0.300 1 529 54 54 LEU H H 9.293 0.030 1 530 54 54 LEU HA H 5.014 0.030 1 531 54 54 LEU HB2 H 1.718 0.030 1 532 54 54 LEU HB3 H 1.718 0.030 1 533 54 54 LEU HD1 H 0.604 0.030 1 534 54 54 LEU HD2 H 0.623 0.030 1 535 54 54 LEU HG H 1.421 0.030 1 536 54 54 LEU C C 174.845 0.300 1 537 54 54 LEU CA C 51.484 0.300 1 538 54 54 LEU CB C 44.212 0.300 1 539 54 54 LEU CD1 C 26.380 0.300 2 540 54 54 LEU CD2 C 22.990 0.300 2 541 54 54 LEU CG C 26.405 0.300 1 542 54 54 LEU N N 126.064 0.300 1 543 55 55 PRO HA H 4.785 0.030 1 544 55 55 PRO HB2 H 2.394 0.030 2 545 55 55 PRO HB3 H 2.220 0.030 2 546 55 55 PRO HD2 H 3.873 0.030 2 547 55 55 PRO HD3 H 3.748 0.030 2 548 55 55 PRO HG2 H 2.123 0.030 1 549 55 55 PRO HG3 H 2.123 0.030 1 550 55 55 PRO C C 175.653 0.300 1 551 55 55 PRO CA C 62.508 0.300 1 552 55 55 PRO CB C 32.409 0.300 1 553 55 55 PRO CD C 50.477 0.300 1 554 55 55 PRO CG C 27.135 0.300 1 555 56 56 GLY H H 7.631 0.030 1 556 56 56 GLY HA2 H 3.829 0.030 2 557 56 56 GLY HA3 H 3.668 0.030 2 558 56 56 GLY C C 174.602 0.300 1 559 56 56 GLY CA C 45.196 0.300 1 560 56 56 GLY N N 102.329 0.300 1 561 57 57 GLY H H 8.650 0.030 1 562 57 57 GLY HA2 H 4.112 0.030 1 563 57 57 GLY HA3 H 4.112 0.030 1 564 57 57 GLY C C 174.238 0.300 1 565 57 57 GLY CA C 45.384 0.300 1 566 57 57 GLY N N 108.148 0.300 1 567 58 58 ILE H H 7.112 0.030 1 568 58 58 ILE HA H 4.564 0.030 1 569 58 58 ILE HB H 2.187 0.030 1 570 58 58 ILE HD1 H 1.139 0.030 1 571 58 58 ILE HG12 H 1.669 0.030 2 572 58 58 ILE HG13 H 1.607 0.030 2 573 58 58 ILE HG2 H 1.121 0.030 1 574 58 58 ILE C C 175.703 0.300 1 575 58 58 ILE CA C 59.680 0.300 1 576 58 58 ILE CB C 40.319 0.300 1 577 58 58 ILE CD1 C 14.031 0.300 1 578 58 58 ILE CG1 C 26.228 0.300 1 579 58 58 ILE CG2 C 18.946 0.300 1 580 58 58 ILE N N 115.565 0.300 1 581 59 59 THR H H 8.025 0.030 1 582 59 59 THR HA H 2.978 0.030 1 583 59 59 THR HB H 4.460 0.030 1 584 59 59 THR HG2 H 0.922 0.030 1 585 59 59 THR C C 171.943 0.300 1 586 59 59 THR CA C 59.410 0.300 1 587 59 59 THR CB C 69.177 0.300 1 588 59 59 THR CG2 C 22.503 0.300 1 589 59 59 THR N N 109.057 0.300 1 590 60 60 SER H H 6.585 0.030 1 591 60 60 SER HA H 4.644 0.030 1 592 60 60 SER HB2 H 3.623 0.030 2 593 60 60 SER HB3 H 3.483 0.030 2 594 60 60 SER C C 173.218 0.300 1 595 60 60 SER CA C 56.782 0.300 1 596 60 60 SER CB C 65.894 0.300 1 597 60 60 SER N N 111.797 0.300 1 598 61 61 HIS H H 8.915 0.030 1 599 61 61 HIS HA H 4.564 0.030 1 600 61 61 HIS HB2 H 2.634 0.030 2 601 61 61 HIS HB3 H 3.114 0.030 2 602 61 61 HIS HD2 H 6.325 0.030 1 603 61 61 HIS HE1 H 7.758 0.030 1 604 61 61 HIS C C 172.804 0.300 1 605 61 61 HIS CA C 57.560 0.300 1 606 61 61 HIS CB C 34.462 0.300 1 607 61 61 HIS CD2 C 120.198 0.300 1 608 61 61 HIS CE1 C 139.186 0.300 1 609 61 61 HIS N N 117.246 0.300 1 610 62 62 GLN H H 7.907 0.030 1 611 62 62 GLN HA H 4.455 0.030 1 612 62 62 GLN HB2 H 1.573 0.030 2 613 62 62 GLN HB3 H 1.833 0.030 2 614 62 62 GLN HE21 H 6.931 0.030 2 615 62 62 GLN HE22 H 6.790 0.030 2 616 62 62 GLN HG2 H 2.043 0.030 2 617 62 62 GLN HG3 H 1.694 0.030 2 618 62 62 GLN C C 173.652 0.300 1 619 62 62 GLN CA C 54.424 0.300 1 620 62 62 GLN CB C 29.679 0.300 1 621 62 62 GLN CG C 34.031 0.300 1 622 62 62 GLN N N 128.455 0.300 1 623 62 62 GLN NE2 N 111.991 0.300 1 624 63 63 LEU H H 9.012 0.030 1 625 63 63 LEU HA H 4.348 0.030 1 626 63 63 LEU HB2 H 1.627 0.030 2 627 63 63 LEU HB3 H 0.941 0.030 2 628 63 63 LEU HD1 H 0.269 0.030 1 629 63 63 LEU HD2 H 0.400 0.030 1 630 63 63 LEU HG H 1.365 0.030 1 631 63 63 LEU C C 176.026 0.300 1 632 63 63 LEU CA C 54.253 0.300 1 633 63 63 LEU CB C 42.862 0.300 1 634 63 63 LEU CD1 C 25.063 0.300 2 635 63 63 LEU CD2 C 23.399 0.300 2 636 63 63 LEU CG C 26.487 0.300 1 637 63 63 LEU N N 127.641 0.300 1 638 64 64 LEU H H 8.075 0.030 1 639 64 64 LEU HA H 4.744 0.030 1 640 64 64 LEU HB2 H 1.591 0.030 2 641 64 64 LEU HB3 H 1.496 0.030 2 642 64 64 LEU HD1 H 0.820 0.030 1 643 64 64 LEU HD2 H 0.753 0.030 1 644 64 64 LEU HG H 1.423 0.030 1 645 64 64 LEU C C 176.875 0.300 1 646 64 64 LEU CA C 53.270 0.300 1 647 64 64 LEU CB C 45.070 0.300 1 648 64 64 LEU CD1 C 25.349 0.300 2 649 64 64 LEU CD2 C 23.530 0.300 2 650 64 64 LEU CG C 26.908 0.300 1 651 64 64 LEU N N 121.712 0.300 1 652 65 65 GLY H H 8.414 0.030 1 653 65 65 GLY HA2 H 3.825 0.030 2 654 65 65 GLY HA3 H 3.736 0.030 2 655 65 65 GLY C C 175.460 0.300 1 656 65 65 GLY CA C 46.621 0.300 1 657 65 65 GLY N N 107.597 0.300 1 658 66 66 LEU H H 8.344 0.030 1 659 66 66 LEU HA H 4.160 0.030 1 660 66 66 LEU HB2 H 1.446 0.030 2 661 66 66 LEU HB3 H 1.085 0.030 2 662 66 66 LEU HD1 H 0.210 0.030 1 663 66 66 LEU HD2 H 0.151 0.030 1 664 66 66 LEU HG H 0.994 0.030 1 665 66 66 LEU C C 175.421 0.300 1 666 66 66 LEU CA C 53.409 0.300 1 667 66 66 LEU CB C 40.631 0.300 1 668 66 66 LEU CD1 C 25.698 0.300 2 669 66 66 LEU CD2 C 20.253 0.300 2 670 66 66 LEU CG C 26.431 0.300 1 671 66 66 LEU N N 118.488 0.300 1 672 67 67 PHE H H 8.338 0.030 1 673 67 67 PHE HA H 5.130 0.030 1 674 67 67 PHE HB2 H 3.201 0.030 2 675 67 67 PHE HB3 H 3.014 0.030 2 676 67 67 PHE HD1 H 7.386 0.030 1 677 67 67 PHE HD2 H 7.386 0.030 1 678 67 67 PHE HE1 H 7.449 0.030 1 679 67 67 PHE HE2 H 7.449 0.030 1 680 67 67 PHE C C 174.279 0.300 1 681 67 67 PHE CA C 54.945 0.300 1 682 67 67 PHE CB C 39.914 0.300 1 683 67 67 PHE CD1 C 131.502 0.300 1 684 67 67 PHE CD2 C 131.502 0.300 1 685 67 67 PHE CE1 C 131.520 0.300 1 686 67 67 PHE CE2 C 131.520 0.300 1 687 67 67 PHE N N 119.720 0.300 1 688 68 68 PRO HA H 5.359 0.030 1 689 68 68 PRO HB2 H 2.514 0.030 2 690 68 68 PRO HB3 H 2.001 0.030 2 691 68 68 PRO HD2 H 3.929 0.030 2 692 68 68 PRO HD3 H 3.630 0.030 2 693 68 68 PRO HG2 H 1.790 0.030 2 694 68 68 PRO HG3 H 2.042 0.030 2 695 68 68 PRO C C 177.754 0.300 1 696 68 68 PRO CA C 63.087 0.300 1 697 68 68 PRO CB C 33.494 0.300 1 698 68 68 PRO CD C 51.165 0.300 1 699 68 68 PRO CG C 27.521 0.300 1 700 69 69 SER H H 8.117 0.030 1 701 69 69 SER HA H 3.869 0.030 1 702 69 69 SER HB2 H 4.024 0.030 2 703 69 69 SER HB3 H 3.707 0.030 2 704 69 69 SER C C 174.140 0.300 1 705 69 69 SER CA C 58.238 0.300 1 706 69 69 SER CB C 62.058 0.300 1 707 69 69 SER N N 120.569 0.300 1 708 70 70 THR H H 8.614 0.030 1 709 70 70 THR HA H 4.452 0.030 1 710 70 70 THR HB H 4.072 0.030 1 711 70 70 THR HG2 H 0.756 0.030 1 712 70 70 THR C C 171.825 0.300 1 713 70 70 THR CA C 62.673 0.300 1 714 70 70 THR CB C 71.431 0.300 1 715 70 70 THR CG2 C 20.896 0.300 1 716 70 70 THR N N 116.514 0.300 1 717 71 71 SER H H 8.479 0.030 1 718 71 71 SER HA H 4.918 0.030 1 719 71 71 SER HB2 H 3.716 0.030 2 720 71 71 SER HB3 H 3.554 0.030 2 721 71 71 SER C C 172.309 0.300 1 722 71 71 SER CA C 57.987 0.300 1 723 71 71 SER CB C 63.686 0.300 1 724 71 71 SER N N 121.991 0.300 1 725 72 72 TYR H H 8.963 0.030 1 726 72 72 TYR HA H 4.604 0.030 1 727 72 72 TYR HB2 H 2.010 0.030 2 728 72 72 TYR HB3 H 1.111 0.030 2 729 72 72 TYR HD1 H 6.731 0.030 1 730 72 72 TYR HD2 H 6.731 0.030 1 731 72 72 TYR HE1 H 6.912 0.030 1 732 72 72 TYR HE2 H 6.912 0.030 1 733 72 72 TYR C C 174.784 0.300 1 734 72 72 TYR CA C 57.572 0.300 1 735 72 72 TYR CB C 43.239 0.300 1 736 72 72 TYR CD1 C 133.243 0.300 1 737 72 72 TYR CD2 C 133.243 0.300 1 738 72 72 TYR CE1 C 118.386 0.300 1 739 72 72 TYR CE2 C 118.386 0.300 1 740 72 72 TYR N N 122.587 0.300 1 741 73 73 ASN H H 8.373 0.030 1 742 73 73 ASN HA H 5.173 0.030 1 743 73 73 ASN HB2 H 2.469 0.030 2 744 73 73 ASN HB3 H 2.235 0.030 2 745 73 73 ASN HD21 H 7.168 0.030 2 746 73 73 ASN HD22 H 6.814 0.030 2 747 73 73 ASN C C 173.623 0.300 1 748 73 73 ASN CA C 52.201 0.300 1 749 73 73 ASN CB C 41.601 0.300 1 750 73 73 ASN N N 118.083 0.300 1 751 73 73 ASN ND2 N 111.744 0.300 1 752 74 74 ALA H H 8.970 0.030 1 753 74 74 ALA HA H 5.554 0.030 1 754 74 74 ALA HB H 1.306 0.030 1 755 74 74 ALA C C 174.844 0.300 1 756 74 74 ALA CA C 50.248 0.300 1 757 74 74 ALA CB C 22.629 0.300 1 758 74 74 ALA N N 124.593 0.300 1 759 75 75 ARG H H 9.438 0.030 1 760 75 75 ARG HA H 5.128 0.030 1 761 75 75 ARG HB2 H 1.800 0.030 2 762 75 75 ARG HB3 H 1.593 0.030 2 763 75 75 ARG HD2 H 3.123 0.030 2 764 75 75 ARG HD3 H 3.009 0.030 2 765 75 75 ARG HG2 H 1.579 0.030 1 766 75 75 ARG HG3 H 1.579 0.030 1 767 75 75 ARG C C 173.572 0.300 1 768 75 75 ARG CA C 54.439 0.300 1 769 75 75 ARG CB C 33.971 0.300 1 770 75 75 ARG CD C 43.791 0.300 1 771 75 75 ARG CG C 27.220 0.300 1 772 75 75 ARG N N 120.213 0.300 1 773 76 76 LEU H H 9.069 0.030 1 774 76 76 LEU HA H 4.968 0.030 1 775 76 76 LEU HB2 H 1.534 0.030 2 776 76 76 LEU HB3 H 0.611 0.030 2 777 76 76 LEU HD1 H -0.236 0.030 1 778 76 76 LEU HD2 H -0.981 0.030 1 779 76 76 LEU HG H 0.624 0.030 1 780 76 76 LEU C C 175.976 0.300 1 781 76 76 LEU CA C 53.423 0.300 1 782 76 76 LEU CB C 46.958 0.300 1 783 76 76 LEU CD1 C 23.119 0.300 2 784 76 76 LEU CD2 C 24.384 0.300 2 785 76 76 LEU CG C 26.801 0.300 1 786 76 76 LEU N N 123.707 0.300 1 787 77 77 GLN H H 8.930 0.030 1 788 77 77 GLN HA H 4.960 0.030 1 789 77 77 GLN HB2 H 2.247 0.030 2 790 77 77 GLN HB3 H 1.940 0.030 2 791 77 77 GLN HE21 H 7.753 0.030 2 792 77 77 GLN HE22 H 7.122 0.030 2 793 77 77 GLN HG2 H 2.263 0.030 2 794 77 77 GLN HG3 H 2.050 0.030 2 795 77 77 GLN C C 174.784 0.300 1 796 77 77 GLN CA C 54.203 0.300 1 797 77 77 GLN CB C 33.662 0.300 1 798 77 77 GLN CG C 35.856 0.300 1 799 77 77 GLN N N 126.194 0.300 1 800 77 77 GLN NE2 N 113.741 0.300 1 801 78 78 ALA H H 8.570 0.030 1 802 78 78 ALA HA H 4.402 0.030 1 803 78 78 ALA HB H 1.268 0.030 1 804 78 78 ALA C C 174.723 0.300 1 805 78 78 ALA CA C 51.851 0.300 1 806 78 78 ALA CB C 20.415 0.300 1 807 78 78 ALA N N 126.733 0.300 1 808 79 79 MET H H 7.899 0.030 1 809 79 79 MET HA H 4.974 0.030 1 810 79 79 MET HB2 H 1.794 0.030 2 811 79 79 MET HB3 H 1.393 0.030 2 812 79 79 MET HE H 1.823 0.030 1 813 79 79 MET HG2 H 2.151 0.030 2 814 79 79 MET HG3 H 2.046 0.030 2 815 79 79 MET C C 174.481 0.300 1 816 79 79 MET CA C 54.792 0.300 1 817 79 79 MET CB C 35.759 0.300 1 818 79 79 MET CE C 16.769 0.300 1 819 79 79 MET CG C 31.429 0.300 1 820 79 79 MET N N 119.008 0.300 1 821 80 80 TRP H H 8.482 0.030 1 822 80 80 TRP HA H 4.633 0.030 1 823 80 80 TRP HB2 H 3.143 0.030 2 824 80 80 TRP HB3 H 2.990 0.030 2 825 80 80 TRP HD1 H 7.117 0.030 1 826 80 80 TRP HE1 H 9.741 0.030 1 827 80 80 TRP HE3 H 7.535 0.030 1 828 80 80 TRP HH2 H 7.170 0.030 1 829 80 80 TRP HZ2 H 7.444 0.030 1 830 80 80 TRP HZ3 H 6.992 0.030 1 831 80 80 TRP C C 176.107 0.300 1 832 80 80 TRP CA C 57.560 0.300 1 833 80 80 TRP CB C 31.097 0.300 1 834 80 80 TRP CD1 C 126.301 0.300 1 835 80 80 TRP CE3 C 120.917 0.300 1 836 80 80 TRP CH2 C 124.856 0.300 1 837 80 80 TRP CZ2 C 114.384 0.300 1 838 80 80 TRP CZ3 C 122.148 0.300 1 839 80 80 TRP N N 124.375 0.300 1 840 80 80 TRP NE1 N 128.469 0.300 1 841 81 81 GLY H H 8.341 0.030 1 842 81 81 GLY HA2 H 3.515 0.030 2 843 81 81 GLY HA3 H 3.808 0.030 2 844 81 81 GLY C C 174.643 0.300 1 845 81 81 GLY CA C 47.291 0.300 1 846 81 81 GLY N N 115.492 0.300 1 847 82 82 GLN H H 8.732 0.030 1 848 82 82 GLN HA H 4.348 0.030 1 849 82 82 GLN HB2 H 2.293 0.030 2 850 82 82 GLN HB3 H 1.907 0.030 2 851 82 82 GLN HE21 H 7.518 0.030 2 852 82 82 GLN HE22 H 6.814 0.030 2 853 82 82 GLN HG2 H 2.304 0.030 1 854 82 82 GLN HG3 H 2.304 0.030 1 855 82 82 GLN C C 175.754 0.300 1 856 82 82 GLN CA C 55.923 0.300 1 857 82 82 GLN CB C 29.018 0.300 1 858 82 82 GLN CG C 34.293 0.300 1 859 82 82 GLN NE2 N 112.515 0.300 1 860 83 83 SER H H 8.214 0.030 1 861 83 83 SER HA H 4.638 0.030 1 862 83 83 SER HB2 H 3.934 0.030 2 863 83 83 SER HB3 H 3.890 0.030 2 864 83 83 SER C C 172.562 0.300 1 865 83 83 SER CA C 58.199 0.300 1 866 83 83 SER CB C 64.762 0.300 1 867 83 83 SER N N 116.504 0.300 1 868 84 84 LEU H H 8.482 0.030 1 869 84 84 LEU HA H 4.931 0.030 1 870 84 84 LEU HB2 H 1.546 0.030 2 871 84 84 LEU HB3 H 1.474 0.030 2 872 84 84 LEU HD1 H 0.790 0.030 1 873 84 84 LEU HD2 H 0.726 0.030 1 874 84 84 LEU HG H 1.510 0.030 1 875 84 84 LEU C C 177.269 0.300 1 876 84 84 LEU CA C 54.100 0.300 1 877 84 84 LEU CB C 44.097 0.300 1 878 84 84 LEU CD1 C 25.617 0.300 2 879 84 84 LEU CD2 C 25.139 0.300 2 880 84 84 LEU CG C 27.449 0.300 1 881 84 84 LEU N N 124.518 0.300 1 882 85 85 LEU H H 8.482 0.030 1 883 85 85 LEU HA H 4.670 0.030 1 884 85 85 LEU HB2 H 1.817 0.030 2 885 85 85 LEU HB3 H 1.768 0.030 2 886 85 85 LEU HD1 H 0.906 0.030 1 887 85 85 LEU HD2 H 0.898 0.030 1 888 85 85 LEU HG H 1.835 0.030 1 889 85 85 LEU C C 174.117 0.300 1 890 85 85 LEU CA C 53.589 0.300 1 891 85 85 LEU CB C 40.784 0.300 1 892 85 85 LEU CD1 C 25.499 0.300 2 893 85 85 LEU CD2 C 23.005 0.300 2 894 85 85 LEU CG C 28.418 0.300 1 895 85 85 LEU N N 125.436 0.300 1 896 86 86 PRO HA H 4.715 0.030 1 897 86 86 PRO HB2 H 2.477 0.030 2 898 86 86 PRO HB3 H 1.857 0.030 2 899 86 86 PRO HD2 H 3.868 0.030 2 900 86 86 PRO HD3 H 3.599 0.030 2 901 86 86 PRO HG2 H 2.170 0.030 2 902 86 86 PRO HG3 H 2.050 0.030 2 903 86 86 PRO CA C 61.868 0.300 1 904 86 86 PRO CB C 30.605 0.300 1 905 86 86 PRO CD C 50.746 0.300 1 906 86 86 PRO CG C 28.103 0.300 1 907 87 87 PRO HA H 4.545 0.030 1 908 87 87 PRO HB2 H 1.831 0.030 2 909 87 87 PRO HB3 H 1.736 0.030 2 910 87 87 PRO HD2 H 3.728 0.030 2 911 87 87 PRO HG2 H 1.964 0.030 2 912 87 87 PRO C C 177.511 0.300 1 913 87 87 PRO CA C 62.733 0.300 1 914 87 87 PRO CB C 33.022 0.300 1 915 87 87 PRO CD C 50.632 0.300 1 916 87 87 PRO CG C 26.646 0.300 1 917 88 88 VAL H H 8.021 0.030 1 918 88 88 VAL HA H 4.590 0.030 1 919 88 88 VAL HB H 2.179 0.030 1 920 88 88 VAL HG1 H 1.032 0.030 1 921 88 88 VAL HG2 H 1.012 0.030 1 922 88 88 VAL C C 174.915 0.300 1 923 88 88 VAL CA C 60.865 0.300 1 924 88 88 VAL CB C 33.741 0.300 1 925 88 88 VAL CG1 C 22.122 0.300 2 926 88 88 VAL CG2 C 20.890 0.300 2 927 88 88 VAL N N 117.303 0.300 1 928 89 89 SER H H 8.652 0.030 1 929 89 89 SER HA H 5.771 0.030 1 930 89 89 SER HB2 H 3.781 0.030 1 931 89 89 SER HB3 H 3.781 0.030 1 932 89 89 SER C C 173.885 0.300 1 933 89 89 SER CA C 57.609 0.300 1 934 89 89 SER CB C 67.014 0.300 1 935 89 89 SER N N 117.939 0.300 1 936 90 90 THR H H 8.957 0.030 1 937 90 90 THR HA H 4.777 0.030 1 938 90 90 THR HB H 4.035 0.030 1 939 90 90 THR HG2 H 0.942 0.030 1 940 90 90 THR C C 171.461 0.300 1 941 90 90 THR CA C 61.550 0.300 1 942 90 90 THR CB C 69.367 0.300 1 943 90 90 THR CG2 C 18.520 0.300 1 944 90 90 THR N N 116.030 0.300 1 945 91 91 SER H H 8.270 0.030 1 946 91 91 SER HA H 5.654 0.030 1 947 91 91 SER HB2 H 3.930 0.030 2 948 91 91 SER HB3 H 3.801 0.030 2 949 91 91 SER C C 172.572 0.300 1 950 91 91 SER CA C 56.956 0.300 1 951 91 91 SER CB C 66.271 0.300 1 952 91 91 SER N N 118.557 0.300 1 953 92 92 PHE H H 8.527 0.030 1 954 92 92 PHE HA H 5.005 0.030 1 955 92 92 PHE HB2 H 3.236 0.030 2 956 92 92 PHE HB3 H 2.967 0.030 2 957 92 92 PHE HD1 H 6.710 0.030 1 958 92 92 PHE HD2 H 6.710 0.030 1 959 92 92 PHE HE1 H 6.686 0.030 1 960 92 92 PHE HE2 H 6.686 0.030 1 961 92 92 PHE HZ H 6.340 0.030 1 962 92 92 PHE C C 172.289 0.300 1 963 92 92 PHE CA C 56.544 0.300 1 964 92 92 PHE CB C 40.621 0.300 1 965 92 92 PHE CD1 C 132.226 0.300 1 966 92 92 PHE CD2 C 132.226 0.300 1 967 92 92 PHE CE1 C 130.025 0.300 1 968 92 92 PHE CE2 C 130.025 0.300 1 969 92 92 PHE CZ C 128.681 0.300 1 970 92 92 PHE N N 118.310 0.300 1 971 93 93 THR H H 8.764 0.030 1 972 93 93 THR HA H 5.383 0.030 1 973 93 93 THR HB H 3.812 0.030 1 974 93 93 THR HG2 H 1.131 0.030 1 975 93 93 THR C C 175.016 0.300 1 976 93 93 THR CA C 60.679 0.300 1 977 93 93 THR CB C 71.454 0.300 1 978 93 93 THR CG2 C 20.524 0.300 1 979 93 93 THR N N 117.611 0.300 1 980 94 94 THR H H 9.178 0.030 1 981 94 94 THR HA H 4.133 0.030 1 982 94 94 THR HB H 5.011 0.030 1 983 94 94 THR HG2 H 1.379 0.030 1 984 94 94 THR C C 176.188 0.300 1 985 94 94 THR CA C 61.419 0.300 1 986 94 94 THR CB C 69.700 0.300 1 987 94 94 THR CG2 C 24.968 0.300 1 988 94 94 THR N N 117.866 0.300 1 989 95 95 GLY H H 6.875 0.030 1 990 95 95 GLY HA2 H 4.122 0.030 2 991 95 95 GLY HA3 H 3.721 0.030 2 992 95 95 GLY C C 173.006 0.300 1 993 95 95 GLY CA C 44.776 0.300 1 994 95 95 GLY N N 105.165 0.300 1 995 96 96 GLY H H 8.162 0.030 1 996 96 96 GLY HA2 H 4.428 0.030 2 997 96 96 GLY HA3 H 3.720 0.030 2 998 96 96 GLY C C 174.037 0.300 1 999 96 96 GLY CA C 44.309 0.300 1 1000 96 96 GLY N N 104.919 0.300 1 1001 97 97 LEU H H 8.286 0.030 1 1002 97 97 LEU HA H 4.369 0.030 1 1003 97 97 LEU HB2 H 1.552 0.030 1 1004 97 97 LEU HB3 H 1.552 0.030 1 1005 97 97 LEU HD1 H 0.927 0.030 1 1006 97 97 LEU HD2 H 0.872 0.030 1 1007 97 97 LEU HG H 1.577 0.030 1 1008 97 97 LEU C C 177.198 0.300 1 1009 97 97 LEU CA C 54.807 0.300 1 1010 97 97 LEU CB C 43.021 0.300 1 1011 97 97 LEU CD1 C 25.101 0.300 2 1012 97 97 LEU CD2 C 23.520 0.300 2 1013 97 97 LEU CG C 26.976 0.300 1 1014 97 97 LEU N N 119.788 0.300 1 1015 98 98 ARG H H 8.437 0.030 1 1016 98 98 ARG HA H 4.348 0.030 1 1017 98 98 ARG HB2 H 1.813 0.030 2 1018 98 98 ARG HB3 H 1.748 0.030 2 1019 98 98 ARG HD2 H 3.189 0.030 1 1020 98 98 ARG HD3 H 3.189 0.030 1 1021 98 98 ARG HG2 H 1.627 0.030 2 1022 98 98 ARG HG3 H 1.565 0.030 2 1023 98 98 ARG C C 176.158 0.300 1 1024 98 98 ARG CA C 55.967 0.300 1 1025 98 98 ARG CB C 30.734 0.300 1 1026 98 98 ARG CD C 43.393 0.300 1 1027 98 98 ARG CG C 27.148 0.300 1 1028 98 98 ARG N N 122.821 0.300 1 1029 99 99 ILE H H 8.326 0.030 1 1030 99 99 ILE HA H 4.215 0.030 1 1031 99 99 ILE HB H 1.869 0.030 1 1032 99 99 ILE HD1 H 0.847 0.030 1 1033 99 99 ILE HG12 H 1.450 0.030 2 1034 99 99 ILE HG13 H 1.175 0.030 2 1035 99 99 ILE HG2 H 0.900 0.030 1 1036 99 99 ILE C C 176.198 0.300 1 1037 99 99 ILE CA C 61.018 0.300 1 1038 99 99 ILE CB C 38.865 0.300 1 1039 99 99 ILE CD1 C 12.908 0.300 1 1040 99 99 ILE CG1 C 27.159 0.300 1 1041 99 99 ILE CG2 C 17.548 0.300 1 1042 99 99 ILE N N 123.275 0.300 1 1043 100 100 SER H H 8.412 0.030 1 1044 100 100 SER HA H 4.503 0.030 1 1045 100 100 SER HB2 H 3.845 0.030 2 1046 100 100 SER C C 174.390 0.300 1 1047 100 100 SER CA C 58.193 0.300 1 1048 100 100 SER CB C 64.008 0.300 1 1049 100 100 SER N N 120.143 0.300 1 1050 101 101 GLY H H 8.259 0.030 1 1051 101 101 GLY HA2 H 4.125 0.030 2 1052 101 101 GLY C C 171.693 0.300 1 1053 101 101 GLY CA C 44.659 0.300 1 1054 101 101 GLY N N 110.967 0.300 1 1055 102 102 PRO HA H 4.463 0.030 1 1056 102 102 PRO HB2 H 2.288 0.030 2 1057 102 102 PRO HB3 H 1.968 0.030 2 1058 102 102 PRO HD2 H 3.616 0.030 2 1059 102 102 PRO HG2 H 2.029 0.030 2 1060 102 102 PRO C C 177.451 0.300 1 1061 102 102 PRO CA C 63.244 0.300 1 1062 102 102 PRO CB C 32.193 0.300 1 1063 102 102 PRO CD C 49.770 0.300 1 1064 102 102 PRO CG C 27.215 0.300 1 1065 103 103 SER H H 8.534 0.030 1 1066 103 103 SER HA H 4.495 0.030 1 1067 103 103 SER HB2 H 3.913 0.030 2 1068 103 103 SER C C 174.623 0.300 1 1069 103 103 SER CA C 58.414 0.300 1 1070 103 103 SER CB C 63.800 0.300 1 1071 103 103 SER N N 116.320 0.300 1 1072 104 104 SER H H 8.309 0.030 1 1073 104 104 SER HA H 4.481 0.030 1 1074 104 104 SER HB2 H 3.890 0.030 2 1075 104 104 SER C C 173.915 0.300 1 1076 104 104 SER CA C 58.238 0.300 1 1077 104 104 SER CB C 64.109 0.300 1 1078 104 104 SER N N 117.743 0.300 1 1079 105 105 GLY H H 8.047 0.030 1 1080 105 105 GLY C C 178.986 0.300 1 1081 105 105 GLY CA C 46.248 0.300 1 1082 105 105 GLY N N 116.860 0.300 1 stop_ save_