data_11288 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the fibronectin type-III domain of human fibronectin type-III domain containing protein 3a ; _BMRB_accession_number 11288 _BMRB_flat_file_name bmr11288.str _Entry_type original _Submission_date 2010-08-09 _Accession_date 2010-08-09 _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 Yoneyama M. . . 2 Tochio N. . . 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" 644 "13C chemical shifts" 472 "15N chemical shifts" 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-18 original author . stop_ _Original_release_date 2011-08-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the fibronectin type-III domain of human fibronectin type-III domain containing protein 3a ; _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 Yoneyama M. . . 2 Tochio N. . . 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 'Fibronectin type-III domain containing protein 3a' _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 118 _Mol_residue_sequence ; GSSGSSGAEIFTTLSCEPDI PNPPRIANRTKNSLTLQWKA PSDNGSKIQNFVLEWDEGKG NGEFCQCYMGSQKQFKITKL SPAMGCKFRLSARNDYGTSG FSEEVLYYTSGCSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ALA 9 GLU 10 ILE 11 PHE 12 THR 13 THR 14 LEU 15 SER 16 CYS 17 GLU 18 PRO 19 ASP 20 ILE 21 PRO 22 ASN 23 PRO 24 PRO 25 ARG 26 ILE 27 ALA 28 ASN 29 ARG 30 THR 31 LYS 32 ASN 33 SER 34 LEU 35 THR 36 LEU 37 GLN 38 TRP 39 LYS 40 ALA 41 PRO 42 SER 43 ASP 44 ASN 45 GLY 46 SER 47 LYS 48 ILE 49 GLN 50 ASN 51 PHE 52 VAL 53 LEU 54 GLU 55 TRP 56 ASP 57 GLU 58 GLY 59 LYS 60 GLY 61 ASN 62 GLY 63 GLU 64 PHE 65 CYS 66 GLN 67 CYS 68 TYR 69 MET 70 GLY 71 SER 72 GLN 73 LYS 74 GLN 75 PHE 76 LYS 77 ILE 78 THR 79 LYS 80 LEU 81 SER 82 PRO 83 ALA 84 MET 85 GLY 86 CYS 87 LYS 88 PHE 89 ARG 90 LEU 91 SER 92 ALA 93 ARG 94 ASN 95 ASP 96 TYR 97 GLY 98 THR 99 SER 100 GLY 101 PHE 102 SER 103 GLU 104 GLU 105 VAL 106 LEU 107 TYR 108 TYR 109 THR 110 SER 111 GLY 112 CYS 113 SER 114 GLY 115 PRO 116 SER 117 SER 118 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 1X3D "Solution Structure Of The Fibronectin Type-Iii Domain Of Human Fibronectin Type-Iii Domain Containing Protein 3a" 100.00 118 100.00 100.00 4.23e-80 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 . P040628-01 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.16mM fn3 domain U-15N, {13C;} 20mM d-Tris-HCl {(pH7.0);} 100mM {NaCl;} 5mM {d-DTT;} 0.02% {NaN3;} 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.16 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 5 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 2.6 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 refinement 'structure solution' 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_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 '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 4.495 0.030 1 2 6 6 SER HB2 H 3.912 0.030 1 3 6 6 SER HB3 H 3.912 0.030 1 4 6 6 SER C C 175.124 0.300 1 5 6 6 SER CA C 58.653 0.300 1 6 6 6 SER CB C 63.732 0.300 1 7 7 7 GLY H H 8.461 0.030 1 8 7 7 GLY HA2 H 3.978 0.030 1 9 7 7 GLY HA3 H 3.978 0.030 1 10 7 7 GLY C C 173.861 0.300 1 11 7 7 GLY CA C 45.402 0.300 1 12 7 7 GLY N N 111.128 0.300 1 13 8 8 ALA H H 8.119 0.030 1 14 8 8 ALA HA H 4.322 0.030 1 15 8 8 ALA HB H 1.377 0.030 1 16 8 8 ALA C C 177.662 0.300 1 17 8 8 ALA CA C 52.483 0.300 1 18 8 8 ALA CB C 19.391 0.300 1 19 8 8 ALA N N 123.575 0.300 1 20 9 9 GLU H H 8.422 0.030 1 21 9 9 GLU HA H 4.217 0.030 1 22 9 9 GLU HB2 H 1.892 0.030 1 23 9 9 GLU HB3 H 1.892 0.030 1 24 9 9 GLU HG2 H 2.216 0.030 2 25 9 9 GLU HG3 H 2.154 0.030 2 26 9 9 GLU C C 176.144 0.300 1 27 9 9 GLU CA C 56.685 0.300 1 28 9 9 GLU CB C 30.112 0.300 1 29 9 9 GLU CG C 36.287 0.300 1 30 9 9 GLU N N 120.253 0.300 1 31 10 10 ILE H H 8.014 0.030 1 32 10 10 ILE HA H 4.115 0.030 1 33 10 10 ILE HB H 1.764 0.030 1 34 10 10 ILE HD1 H 0.804 0.030 1 35 10 10 ILE HG12 H 1.349 0.030 2 36 10 10 ILE HG13 H 1.093 0.030 2 37 10 10 ILE HG2 H 0.792 0.030 1 38 10 10 ILE C C 175.841 0.300 1 39 10 10 ILE CA C 60.897 0.300 1 40 10 10 ILE CB C 38.834 0.300 1 41 10 10 ILE CD1 C 12.848 0.300 1 42 10 10 ILE CG1 C 27.061 0.300 1 43 10 10 ILE CG2 C 17.448 0.300 1 44 10 10 ILE N N 121.447 0.300 1 45 11 11 PHE H H 8.308 0.030 1 46 11 11 PHE HA H 4.737 0.030 1 47 11 11 PHE HB2 H 3.173 0.030 2 48 11 11 PHE HB3 H 3.000 0.030 2 49 11 11 PHE HD1 H 7.247 0.030 1 50 11 11 PHE HD2 H 7.247 0.030 1 51 11 11 PHE HE1 H 7.279 0.030 1 52 11 11 PHE HE2 H 7.279 0.030 1 53 11 11 PHE C C 175.695 0.300 1 54 11 11 PHE CA C 57.483 0.300 1 55 11 11 PHE CB C 39.742 0.300 1 56 11 11 PHE CD1 C 131.769 0.300 1 57 11 11 PHE CD2 C 131.769 0.300 1 58 11 11 PHE CE1 C 129.838 0.300 1 59 11 11 PHE CE2 C 129.838 0.300 1 60 11 11 PHE N N 124.426 0.300 1 61 12 12 THR H H 8.121 0.030 1 62 12 12 THR HA H 4.384 0.030 1 63 12 12 THR HB H 4.160 0.030 1 64 12 12 THR HG2 H 1.166 0.030 1 65 12 12 THR C C 174.104 0.300 1 66 12 12 THR CA C 61.639 0.300 1 67 12 12 THR CB C 70.027 0.300 1 68 12 12 THR CG2 C 21.459 0.300 1 69 12 12 THR N N 116.519 0.300 1 70 13 13 THR H H 8.128 0.030 1 71 13 13 THR HA H 4.320 0.030 1 72 13 13 THR HB H 4.168 0.030 1 73 13 13 THR HG2 H 1.187 0.030 1 74 13 13 THR C C 174.104 0.300 1 75 13 13 THR CA C 61.667 0.300 1 76 13 13 THR CB C 69.885 0.300 1 77 13 13 THR CG2 C 21.592 0.300 1 78 13 13 THR N N 116.865 0.300 1 79 14 14 LEU H H 8.234 0.030 1 80 14 14 LEU HA H 4.332 0.030 1 81 14 14 LEU HB2 H 1.566 0.030 1 82 14 14 LEU HB3 H 1.566 0.030 1 83 14 14 LEU HD1 H 0.884 0.030 1 84 14 14 LEU HD2 H 0.827 0.030 1 85 14 14 LEU HG H 1.544 0.030 1 86 14 14 LEU C C 176.873 0.300 1 87 14 14 LEU CA C 55.115 0.300 1 88 14 14 LEU CB C 42.683 0.300 1 89 14 14 LEU CD1 C 24.904 0.300 2 90 14 14 LEU CD2 C 23.541 0.300 2 91 14 14 LEU CG C 27.046 0.300 1 92 14 14 LEU N N 125.203 0.300 1 93 15 15 SER H H 8.086 0.030 1 94 15 15 SER HA H 4.383 0.030 1 95 15 15 SER HB2 H 3.470 0.030 1 96 15 15 SER HB3 H 3.470 0.030 1 97 15 15 SER C C 172.866 0.300 1 98 15 15 SER CA C 57.580 0.300 1 99 15 15 SER CB C 63.492 0.300 1 100 15 15 SER N N 117.920 0.300 1 101 16 16 CYS H H 7.860 0.030 1 102 16 16 CYS HA H 4.218 0.030 1 103 16 16 CYS HB2 H 2.755 0.030 2 104 16 16 CYS HB3 H 2.665 0.030 2 105 16 16 CYS C C 172.210 0.300 1 106 16 16 CYS CA C 57.128 0.300 1 107 16 16 CYS CB C 28.910 0.300 1 108 16 16 CYS N N 118.072 0.300 1 109 17 17 GLU H H 9.382 0.030 1 110 17 17 GLU HA H 4.647 0.030 1 111 17 17 GLU HB2 H 1.699 0.030 2 112 17 17 GLU HB3 H 1.642 0.030 2 113 17 17 GLU HG2 H 2.302 0.030 2 114 17 17 GLU HG3 H 2.141 0.030 2 115 17 17 GLU C C 172.283 0.300 1 116 17 17 GLU CA C 55.801 0.300 1 117 17 17 GLU CB C 25.979 0.300 1 118 17 17 GLU CG C 35.222 0.300 1 119 17 17 GLU N N 120.762 0.300 1 120 18 18 PRO HA H 4.312 0.030 1 121 18 18 PRO HB2 H 2.247 0.030 2 122 18 18 PRO HB3 H 1.791 0.030 2 123 18 18 PRO HD2 H 3.825 0.030 2 124 18 18 PRO HD3 H 3.158 0.030 2 125 18 18 PRO HG2 H 1.641 0.030 2 126 18 18 PRO HG3 H 1.546 0.030 2 127 18 18 PRO C C 174.663 0.300 1 128 18 18 PRO CA C 62.393 0.300 1 129 18 18 PRO CB C 32.018 0.300 1 130 18 18 PRO CD C 50.605 0.300 1 131 18 18 PRO CG C 28.806 0.300 1 132 19 19 ASP H H 7.628 0.030 1 133 19 19 ASP HA H 4.481 0.030 1 134 19 19 ASP HB2 H 2.750 0.030 2 135 19 19 ASP HB3 H 2.536 0.030 2 136 19 19 ASP C C 173.995 0.300 1 137 19 19 ASP CA C 53.771 0.300 1 138 19 19 ASP CB C 41.614 0.300 1 139 19 19 ASP N N 119.640 0.300 1 140 20 20 ILE H H 7.919 0.030 1 141 20 20 ILE HA H 3.929 0.030 1 142 20 20 ILE HB H 1.596 0.030 1 143 20 20 ILE HD1 H 0.878 0.030 1 144 20 20 ILE HG12 H 1.865 0.030 2 145 20 20 ILE HG13 H 0.764 0.030 2 146 20 20 ILE HG2 H 0.868 0.030 1 147 20 20 ILE C C 176.120 0.300 1 148 20 20 ILE CA C 60.562 0.300 1 149 20 20 ILE CB C 39.057 0.300 1 150 20 20 ILE CD1 C 13.321 0.300 1 151 20 20 ILE CG1 C 28.807 0.300 1 152 20 20 ILE CG2 C 16.151 0.300 1 153 20 20 ILE N N 117.646 0.300 1 154 21 21 PRO HA H 4.602 0.030 1 155 21 21 PRO HB2 H 2.200 0.030 2 156 21 21 PRO HB3 H 2.091 0.030 2 157 21 21 PRO HD2 H 4.397 0.030 2 158 21 21 PRO HD3 H 3.784 0.030 2 159 21 21 PRO HG2 H 1.792 0.030 2 160 21 21 PRO HG3 H 1.650 0.030 2 161 21 21 PRO C C 176.411 0.300 1 162 21 21 PRO CA C 62.387 0.300 1 163 21 21 PRO CB C 32.786 0.300 1 164 21 21 PRO CD C 51.123 0.300 1 165 21 21 PRO CG C 27.940 0.300 1 166 22 22 ASN H H 8.477 0.030 1 167 22 22 ASN HA H 4.911 0.030 1 168 22 22 ASN HB2 H 2.961 0.030 2 169 22 22 ASN HB3 H 2.726 0.030 2 170 22 22 ASN HD21 H 7.731 0.030 2 171 22 22 ASN HD22 H 7.176 0.030 2 172 22 22 ASN C C 173.084 0.300 1 173 22 22 ASN CA C 52.345 0.300 1 174 22 22 ASN CB C 37.204 0.300 1 175 22 22 ASN N N 118.698 0.300 1 176 22 22 ASN ND2 N 112.773 0.300 1 177 23 23 PRO HA H 4.622 0.030 1 178 23 23 PRO HB2 H 2.536 0.030 2 179 23 23 PRO HB3 H 1.866 0.030 2 180 23 23 PRO HD2 H 4.116 0.030 2 181 23 23 PRO HD3 H 3.712 0.030 2 182 23 23 PRO HG2 H 2.176 0.030 2 183 23 23 PRO HG3 H 2.142 0.030 2 184 23 23 PRO CA C 61.698 0.300 1 185 23 23 PRO CB C 30.555 0.300 1 186 23 23 PRO CD C 49.949 0.300 1 187 23 23 PRO CG C 27.968 0.300 1 188 24 24 PRO HA H 4.836 0.030 1 189 24 24 PRO HB2 H 2.285 0.030 2 190 24 24 PRO HB3 H 2.040 0.030 2 191 24 24 PRO HD2 H 3.649 0.030 2 192 24 24 PRO HD3 H 3.602 0.030 2 193 24 24 PRO HG2 H 1.928 0.030 2 194 24 24 PRO HG3 H 1.677 0.030 2 195 24 24 PRO C C 175.173 0.300 1 196 24 24 PRO CA C 62.161 0.300 1 197 24 24 PRO CB C 33.445 0.300 1 198 24 24 PRO CD C 49.105 0.300 1 199 24 24 PRO CG C 27.416 0.300 1 200 25 25 ARG H H 9.331 0.030 1 201 25 25 ARG HA H 4.748 0.030 1 202 25 25 ARG HB2 H 1.899 0.030 2 203 25 25 ARG HB3 H 1.736 0.030 2 204 25 25 ARG HD2 H 3.233 0.030 1 205 25 25 ARG HD3 H 3.233 0.030 1 206 25 25 ARG HG2 H 1.736 0.030 2 207 25 25 ARG HG3 H 1.683 0.030 2 208 25 25 ARG C C 175.173 0.300 1 209 25 25 ARG CA C 54.210 0.300 1 210 25 25 ARG CB C 33.165 0.300 1 211 25 25 ARG CD C 43.261 0.300 1 212 25 25 ARG CG C 27.288 0.300 1 213 25 25 ARG N N 121.262 0.300 1 214 26 26 ILE H H 8.078 0.030 1 215 26 26 ILE HA H 4.113 0.030 1 216 26 26 ILE HB H 0.855 0.030 1 217 26 26 ILE HD1 H 0.551 0.030 1 218 26 26 ILE HG12 H 0.837 0.030 2 219 26 26 ILE HG13 H 0.379 0.030 2 220 26 26 ILE HG2 H 0.671 0.030 1 221 26 26 ILE C C 175.306 0.300 1 222 26 26 ILE CA C 59.062 0.300 1 223 26 26 ILE CB C 37.955 0.300 1 224 26 26 ILE CD1 C 13.760 0.300 1 225 26 26 ILE CG1 C 27.265 0.300 1 226 26 26 ILE CG2 C 17.443 0.300 1 227 26 26 ILE N N 120.227 0.300 1 228 27 27 ALA H H 9.061 0.030 1 229 27 27 ALA HA H 4.384 0.030 1 230 27 27 ALA HB H 1.032 0.030 1 231 27 27 ALA C C 177.067 0.300 1 232 27 27 ALA CA C 52.205 0.300 1 233 27 27 ALA CB C 20.195 0.300 1 234 27 27 ALA N N 130.802 0.300 1 235 28 28 ASN H H 7.658 0.030 1 236 28 28 ASN HA H 4.701 0.030 1 237 28 28 ASN HB2 H 2.740 0.030 2 238 28 28 ASN HB3 H 2.402 0.030 2 239 28 28 ASN HD21 H 7.694 0.030 2 240 28 28 ASN HD22 H 6.819 0.030 2 241 28 28 ASN C C 171.724 0.300 1 242 28 28 ASN CA C 53.218 0.300 1 243 28 28 ASN CB C 42.133 0.300 1 244 28 28 ASN N N 113.981 0.300 1 245 28 28 ASN ND2 N 113.347 0.300 1 246 29 29 ARG H H 8.342 0.030 1 247 29 29 ARG HA H 5.111 0.030 1 248 29 29 ARG HB2 H 1.989 0.030 1 249 29 29 ARG HB3 H 1.989 0.030 1 250 29 29 ARG HD2 H 3.354 0.030 2 251 29 29 ARG HD3 H 3.178 0.030 2 252 29 29 ARG HG2 H 1.631 0.030 2 253 29 29 ARG HG3 H 1.566 0.030 2 254 29 29 ARG C C 174.092 0.300 1 255 29 29 ARG CA C 55.473 0.300 1 256 29 29 ARG CB C 34.754 0.300 1 257 29 29 ARG CD C 44.570 0.300 1 258 29 29 ARG CG C 25.520 0.300 1 259 29 29 ARG N N 119.486 0.300 1 260 30 30 THR H H 8.565 0.030 1 261 30 30 THR HA H 4.803 0.030 1 262 30 30 THR HB H 4.689 0.030 1 263 30 30 THR HG2 H 1.139 0.030 1 264 30 30 THR C C 175.537 0.300 1 265 30 30 THR CA C 60.351 0.300 1 266 30 30 THR CB C 71.850 0.300 1 267 30 30 THR CG2 C 21.166 0.300 1 268 30 30 THR N N 113.016 0.300 1 269 31 31 LYS H H 8.459 0.030 1 270 31 31 LYS HA H 4.532 0.030 1 271 31 31 LYS HB2 H 1.758 0.030 2 272 31 31 LYS HB3 H 1.678 0.030 2 273 31 31 LYS HD2 H 1.700 0.030 2 274 31 31 LYS HD3 H 1.651 0.030 2 275 31 31 LYS HE2 H 2.989 0.030 1 276 31 31 LYS HE3 H 2.989 0.030 1 277 31 31 LYS HG2 H 1.417 0.030 2 278 31 31 LYS HG3 H 1.350 0.030 2 279 31 31 LYS C C 174.760 0.300 1 280 31 31 LYS CA C 58.628 0.300 1 281 31 31 LYS CB C 33.145 0.300 1 282 31 31 LYS CD C 29.940 0.300 1 283 31 31 LYS CE C 41.973 0.300 1 284 31 31 LYS CG C 24.874 0.300 1 285 31 31 LYS N N 117.380 0.300 1 286 32 32 ASN H H 7.753 0.030 1 287 32 32 ASN HA H 4.836 0.030 1 288 32 32 ASN HB2 H 2.937 0.030 2 289 32 32 ASN HB3 H 2.733 0.030 2 290 32 32 ASN HD21 H 7.673 0.030 2 291 32 32 ASN HD22 H 7.041 0.030 2 292 32 32 ASN C C 174.238 0.300 1 293 32 32 ASN CA C 51.886 0.300 1 294 32 32 ASN CB C 41.768 0.300 1 295 32 32 ASN N N 108.717 0.300 1 296 32 32 ASN ND2 N 111.358 0.300 1 297 33 33 SER H H 7.492 0.030 1 298 33 33 SER HA H 5.274 0.030 1 299 33 33 SER HB2 H 3.789 0.030 2 300 33 33 SER HB3 H 3.667 0.030 2 301 33 33 SER C C 171.299 0.300 1 302 33 33 SER CA C 57.494 0.300 1 303 33 33 SER CB C 67.001 0.300 1 304 33 33 SER N N 113.625 0.300 1 305 34 34 LEU H H 8.222 0.030 1 306 34 34 LEU HA H 4.792 0.030 1 307 34 34 LEU HB2 H 1.587 0.030 2 308 34 34 LEU HB3 H 1.180 0.030 2 309 34 34 LEU HD1 H 1.098 0.030 1 310 34 34 LEU HD2 H 1.032 0.030 1 311 34 34 LEU HG H 1.626 0.030 1 312 34 34 LEU C C 175.185 0.300 1 313 34 34 LEU CA C 54.398 0.300 1 314 34 34 LEU CB C 47.601 0.300 1 315 34 34 LEU CD1 C 26.693 0.300 2 316 34 34 LEU CD2 C 24.223 0.300 2 317 34 34 LEU CG C 26.574 0.300 1 318 34 34 LEU N N 118.105 0.300 1 319 35 35 THR H H 8.754 0.030 1 320 35 35 THR HA H 4.880 0.030 1 321 35 35 THR HB H 3.806 0.030 1 322 35 35 THR HG2 H 0.861 0.030 1 323 35 35 THR C C 172.914 0.300 1 324 35 35 THR CA C 61.937 0.300 1 325 35 35 THR CB C 68.696 0.300 1 326 35 35 THR CG2 C 20.965 0.300 1 327 35 35 THR N N 117.727 0.300 1 328 36 36 LEU H H 8.867 0.030 1 329 36 36 LEU HA H 5.186 0.030 1 330 36 36 LEU HB2 H 1.739 0.030 2 331 36 36 LEU HB3 H 1.543 0.030 2 332 36 36 LEU HD1 H 0.111 0.030 1 333 36 36 LEU HD2 H 0.253 0.030 1 334 36 36 LEU HG H 1.222 0.030 1 335 36 36 LEU C C 174.954 0.300 1 336 36 36 LEU CA C 53.061 0.300 1 337 36 36 LEU CB C 45.023 0.300 1 338 36 36 LEU CD1 C 24.889 0.300 2 339 36 36 LEU CD2 C 24.428 0.300 2 340 36 36 LEU CG C 28.367 0.300 1 341 36 36 LEU N N 129.640 0.300 1 342 37 37 GLN H H 8.975 0.030 1 343 37 37 GLN HA H 4.840 0.030 1 344 37 37 GLN HB2 H 1.806 0.030 2 345 37 37 GLN HB3 H 1.716 0.030 2 346 37 37 GLN HE21 H 7.080 0.030 2 347 37 37 GLN HE22 H 6.740 0.030 2 348 37 37 GLN HG2 H 2.095 0.030 1 349 37 37 GLN HG3 H 2.095 0.030 1 350 37 37 GLN C C 174.140 0.300 1 351 37 37 GLN CA C 53.991 0.300 1 352 37 37 GLN CB C 33.132 0.300 1 353 37 37 GLN CG C 33.363 0.300 1 354 37 37 GLN N N 116.511 0.300 1 355 37 37 GLN NE2 N 110.737 0.300 1 356 38 38 TRP H H 7.975 0.030 1 357 38 38 TRP HA H 5.141 0.030 1 358 38 38 TRP HB2 H 3.241 0.030 2 359 38 38 TRP HB3 H 3.001 0.030 2 360 38 38 TRP HD1 H 5.770 0.030 1 361 38 38 TRP HE1 H 6.874 0.030 1 362 38 38 TRP HE3 H 6.774 0.030 1 363 38 38 TRP HH2 H 6.439 0.030 1 364 38 38 TRP HZ2 H 7.296 0.030 1 365 38 38 TRP HZ3 H 6.534 0.030 1 366 38 38 TRP C C 172.902 0.300 1 367 38 38 TRP CA C 56.129 0.300 1 368 38 38 TRP CB C 30.602 0.300 1 369 38 38 TRP CD1 C 125.023 0.300 1 370 38 38 TRP CE3 C 118.221 0.300 1 371 38 38 TRP CH2 C 123.316 0.300 1 372 38 38 TRP CZ2 C 115.299 0.300 1 373 38 38 TRP CZ3 C 121.428 0.300 1 374 38 38 TRP N N 119.728 0.300 1 375 38 38 TRP NE1 N 126.965 0.300 1 376 39 39 LYS H H 7.935 0.030 1 377 39 39 LYS HA H 4.639 0.030 1 378 39 39 LYS HB2 H 1.846 0.030 2 379 39 39 LYS HB3 H 1.718 0.030 2 380 39 39 LYS HD2 H 1.694 0.030 1 381 39 39 LYS HD3 H 1.694 0.030 1 382 39 39 LYS HE2 H 3.011 0.030 1 383 39 39 LYS HE3 H 3.011 0.030 1 384 39 39 LYS HG2 H 1.418 0.030 1 385 39 39 LYS HG3 H 1.418 0.030 1 386 39 39 LYS C C 176.302 0.300 1 387 39 39 LYS CA C 54.229 0.300 1 388 39 39 LYS CB C 35.786 0.300 1 389 39 39 LYS CD C 29.239 0.300 1 390 39 39 LYS CE C 42.138 0.300 1 391 39 39 LYS CG C 24.656 0.300 1 392 39 39 LYS N N 116.019 0.300 1 393 40 40 ALA H H 8.975 0.030 1 394 40 40 ALA HA H 4.840 0.030 1 395 40 40 ALA HB H 1.675 0.030 1 396 40 40 ALA C C 175.683 0.300 1 397 40 40 ALA CA C 50.511 0.300 1 398 40 40 ALA CB C 18.775 0.300 1 399 40 40 ALA N N 125.578 0.300 1 400 41 41 PRO HA H 4.792 0.030 1 401 41 41 PRO HB2 H 2.020 0.030 1 402 41 41 PRO HB3 H 2.020 0.030 1 403 41 41 PRO HD2 H 3.858 0.030 2 404 41 41 PRO HD3 H 3.776 0.030 2 405 41 41 PRO HG2 H 2.039 0.030 2 406 41 41 PRO HG3 H 1.850 0.030 2 407 41 41 PRO C C 175.197 0.300 1 408 41 41 PRO CA C 61.762 0.300 1 409 41 41 PRO CB C 33.649 0.300 1 410 41 41 PRO CD C 49.737 0.300 1 411 41 41 PRO CG C 27.049 0.300 1 412 42 42 SER H H 8.635 0.030 1 413 42 42 SER HA H 4.279 0.030 1 414 42 42 SER HB2 H 3.862 0.030 1 415 42 42 SER HB3 H 3.862 0.030 1 416 42 42 SER C C 174.808 0.300 1 417 42 42 SER CA C 59.547 0.300 1 418 42 42 SER CB C 63.439 0.300 1 419 42 42 SER N N 113.632 0.300 1 420 43 43 ASP H H 8.243 0.030 1 421 43 43 ASP HA H 4.225 0.030 1 422 43 43 ASP HB2 H 3.643 0.030 2 423 43 43 ASP HB3 H 2.564 0.030 2 424 43 43 ASP C C 175.428 0.300 1 425 43 43 ASP CA C 54.401 0.300 1 426 43 43 ASP CB C 40.961 0.300 1 427 43 43 ASP N N 123.793 0.300 1 428 44 44 ASN H H 8.009 0.030 1 429 44 44 ASN HA H 4.336 0.030 1 430 44 44 ASN HB2 H 2.864 0.030 2 431 44 44 ASN HB3 H 2.697 0.030 2 432 44 44 ASN HD21 H 7.995 0.030 2 433 44 44 ASN HD22 H 7.086 0.030 2 434 44 44 ASN C C 175.015 0.300 1 435 44 44 ASN CA C 54.552 0.300 1 436 44 44 ASN CB C 38.388 0.300 1 437 44 44 ASN N N 112.416 0.300 1 438 44 44 ASN ND2 N 117.606 0.300 1 439 45 45 GLY H H 8.301 0.030 1 440 45 45 GLY HA2 H 4.342 0.030 2 441 45 45 GLY HA3 H 3.671 0.030 2 442 45 45 GLY C C 174.748 0.300 1 443 45 45 GLY CA C 45.562 0.300 1 444 45 45 GLY N N 102.796 0.300 1 445 46 46 SER H H 7.423 0.030 1 446 46 46 SER HA H 4.641 0.030 1 447 46 46 SER HB2 H 3.813 0.030 2 448 46 46 SER HB3 H 3.787 0.030 2 449 46 46 SER C C 173.181 0.300 1 450 46 46 SER CA C 57.371 0.300 1 451 46 46 SER CB C 63.943 0.300 1 452 46 46 SER N N 116.003 0.300 1 453 47 47 LYS H H 8.278 0.030 1 454 47 47 LYS HA H 4.178 0.030 1 455 47 47 LYS HB2 H 1.796 0.030 2 456 47 47 LYS HB3 H 1.737 0.030 2 457 47 47 LYS HD2 H 1.695 0.030 1 458 47 47 LYS HD3 H 1.695 0.030 1 459 47 47 LYS HE2 H 3.003 0.030 1 460 47 47 LYS HE3 H 3.003 0.030 1 461 47 47 LYS HG2 H 1.450 0.030 1 462 47 47 LYS HG3 H 1.450 0.030 1 463 47 47 LYS C C 177.152 0.300 1 464 47 47 LYS CA C 56.961 0.300 1 465 47 47 LYS CB C 33.011 0.300 1 466 47 47 LYS CD C 29.281 0.300 1 467 47 47 LYS CE C 42.303 0.300 1 468 47 47 LYS CG C 24.481 0.300 1 469 47 47 LYS N N 125.272 0.300 1 470 48 48 ILE H H 8.726 0.030 1 471 48 48 ILE HA H 3.710 0.030 1 472 48 48 ILE HB H 1.722 0.030 1 473 48 48 ILE HD1 H 0.897 0.030 1 474 48 48 ILE HG12 H 1.755 0.030 2 475 48 48 ILE HG13 H 1.005 0.030 2 476 48 48 ILE HG2 H 0.321 0.030 1 477 48 48 ILE C C 176.520 0.300 1 478 48 48 ILE CA C 62.581 0.300 1 479 48 48 ILE CB C 37.950 0.300 1 480 48 48 ILE CD1 C 13.648 0.300 1 481 48 48 ILE CG1 C 29.377 0.300 1 482 48 48 ILE CG2 C 17.166 0.300 1 483 48 48 ILE N N 122.799 0.300 1 484 49 49 GLN H H 8.947 0.030 1 485 49 49 GLN HA H 4.348 0.030 1 486 49 49 GLN HB2 H 2.044 0.030 2 487 49 49 GLN HB3 H 1.632 0.030 2 488 49 49 GLN HE21 H 7.512 0.030 2 489 49 49 GLN HE22 H 6.722 0.030 2 490 49 49 GLN HG2 H 2.333 0.030 1 491 49 49 GLN HG3 H 2.333 0.030 1 492 49 49 GLN C C 175.610 0.300 1 493 49 49 GLN CA C 56.095 0.300 1 494 49 49 GLN CB C 30.444 0.300 1 495 49 49 GLN CG C 32.797 0.300 1 496 49 49 GLN N N 127.341 0.300 1 497 49 49 GLN NE2 N 111.629 0.300 1 498 50 50 ASN H H 7.318 0.030 1 499 50 50 ASN HA H 4.522 0.030 1 500 50 50 ASN HB2 H 2.585 0.030 2 501 50 50 ASN HB3 H 2.216 0.030 2 502 50 50 ASN HD21 H 7.060 0.030 2 503 50 50 ASN HD22 H 6.754 0.030 2 504 50 50 ASN C C 171.834 0.300 1 505 50 50 ASN CA C 52.997 0.300 1 506 50 50 ASN CB C 42.860 0.300 1 507 50 50 ASN N N 111.688 0.300 1 508 50 50 ASN ND2 N 112.984 0.300 1 509 51 51 PHE H H 9.205 0.030 1 510 51 51 PHE HA H 5.172 0.030 1 511 51 51 PHE HB2 H 3.227 0.030 2 512 51 51 PHE HB3 H 3.125 0.030 2 513 51 51 PHE HD1 H 7.613 0.030 1 514 51 51 PHE HD2 H 7.613 0.030 1 515 51 51 PHE HE1 H 7.412 0.030 1 516 51 51 PHE HE2 H 7.412 0.030 1 517 51 51 PHE HZ H 7.366 0.030 1 518 51 51 PHE C C 174.954 0.300 1 519 51 51 PHE CA C 57.186 0.300 1 520 51 51 PHE CB C 42.152 0.300 1 521 51 51 PHE CD1 C 133.295 0.300 1 522 51 51 PHE CD2 C 133.295 0.300 1 523 51 51 PHE CE1 C 131.426 0.300 1 524 51 51 PHE CE2 C 131.426 0.300 1 525 51 51 PHE CZ C 128.917 0.300 1 526 51 51 PHE N N 118.000 0.300 1 527 52 52 VAL H H 8.368 0.030 1 528 52 52 VAL HA H 4.513 0.030 1 529 52 52 VAL HB H 2.234 0.030 1 530 52 52 VAL HG1 H 0.980 0.030 1 531 52 52 VAL HG2 H 0.728 0.030 1 532 52 52 VAL C C 174.190 0.300 1 533 52 52 VAL CA C 62.325 0.300 1 534 52 52 VAL CB C 33.209 0.300 1 535 52 52 VAL CG1 C 21.574 0.300 2 536 52 52 VAL CG2 C 20.920 0.300 2 537 52 52 VAL N N 119.321 0.300 1 538 53 53 LEU H H 9.381 0.030 1 539 53 53 LEU HA H 5.088 0.030 1 540 53 53 LEU HB2 H 2.100 0.030 2 541 53 53 LEU HB3 H 0.772 0.030 2 542 53 53 LEU HD1 H 0.815 0.030 1 543 53 53 LEU HD2 H 0.912 0.030 1 544 53 53 LEU HG H 1.567 0.030 1 545 53 53 LEU C C 175.525 0.300 1 546 53 53 LEU CA C 53.088 0.300 1 547 53 53 LEU CB C 44.705 0.300 1 548 53 53 LEU CD1 C 23.512 0.300 2 549 53 53 LEU CD2 C 26.829 0.300 2 550 53 53 LEU CG C 27.773 0.300 1 551 53 53 LEU N N 129.281 0.300 1 552 54 54 GLU H H 9.414 0.030 1 553 54 54 GLU HA H 5.476 0.030 1 554 54 54 GLU HB2 H 2.025 0.030 2 555 54 54 GLU HB3 H 1.611 0.030 2 556 54 54 GLU HG2 H 2.228 0.030 2 557 54 54 GLU HG3 H 1.847 0.030 2 558 54 54 GLU C C 175.391 0.300 1 559 54 54 GLU CA C 54.538 0.300 1 560 54 54 GLU CB C 35.050 0.300 1 561 54 54 GLU CG C 37.358 0.300 1 562 54 54 GLU N N 126.953 0.300 1 563 55 55 TRP H H 9.961 0.030 1 564 55 55 TRP HA H 6.413 0.030 1 565 55 55 TRP HB2 H 3.305 0.030 2 566 55 55 TRP HB3 H 3.146 0.030 2 567 55 55 TRP HD1 H 7.625 0.030 1 568 55 55 TRP HE1 H 10.903 0.030 1 569 55 55 TRP HE3 H 7.188 0.030 1 570 55 55 TRP HH2 H 7.244 0.030 1 571 55 55 TRP HZ2 H 7.703 0.030 1 572 55 55 TRP HZ3 H 7.348 0.030 1 573 55 55 TRP C C 174.578 0.300 1 574 55 55 TRP CA C 54.432 0.300 1 575 55 55 TRP CB C 33.933 0.300 1 576 55 55 TRP CD1 C 126.662 0.300 1 577 55 55 TRP CE3 C 119.093 0.300 1 578 55 55 TRP CH2 C 125.418 0.300 1 579 55 55 TRP CZ2 C 115.603 0.300 1 580 55 55 TRP CZ3 C 123.586 0.300 1 581 55 55 TRP N N 118.333 0.300 1 582 55 55 TRP NE1 N 133.630 0.300 1 583 56 56 ASP H H 8.030 0.030 1 584 56 56 ASP HA H 4.638 0.030 1 585 56 56 ASP HB2 H 2.614 0.030 2 586 56 56 ASP HB3 H 1.187 0.030 2 587 56 56 ASP C C 177.941 0.300 1 588 56 56 ASP CA C 51.483 0.300 1 589 56 56 ASP CB C 41.474 0.300 1 590 56 56 ASP N N 118.556 0.300 1 591 57 57 GLU H H 5.614 0.030 1 592 57 57 GLU HA H 0.433 0.030 1 593 57 57 GLU HB2 H 1.734 0.030 2 594 57 57 GLU HB3 H 1.601 0.030 2 595 57 57 GLU HG2 H 1.380 0.030 2 596 57 57 GLU HG3 H 1.157 0.030 2 597 57 57 GLU C C 175.051 0.300 1 598 57 57 GLU CA C 55.763 0.300 1 599 57 57 GLU CB C 28.593 0.300 1 600 57 57 GLU CG C 37.121 0.300 1 601 57 57 GLU N N 110.175 0.300 1 602 58 58 GLY H H 7.984 0.030 1 603 58 58 GLY HA2 H 4.176 0.030 2 604 58 58 GLY HA3 H 3.828 0.030 2 605 58 58 GLY C C 176.035 0.300 1 606 58 58 GLY CA C 46.112 0.300 1 607 58 58 GLY N N 105.166 0.300 1 608 59 59 LYS H H 7.627 0.030 1 609 59 59 LYS HA H 3.885 0.030 1 610 59 59 LYS HB2 H 1.677 0.030 2 611 59 59 LYS HB3 H 1.619 0.030 2 612 59 59 LYS HD2 H 1.532 0.030 2 613 59 59 LYS HD3 H 1.482 0.030 2 614 59 59 LYS HE2 H 2.839 0.030 2 615 59 59 LYS HE3 H 2.727 0.030 2 616 59 59 LYS HG2 H 1.213 0.030 1 617 59 59 LYS HG3 H 1.213 0.030 1 618 59 59 LYS C C 179.046 0.300 1 619 59 59 LYS CA C 58.231 0.300 1 620 59 59 LYS CB C 33.338 0.300 1 621 59 59 LYS CD C 29.012 0.300 1 622 59 59 LYS CE C 42.056 0.300 1 623 59 59 LYS CG C 26.217 0.300 1 624 59 59 LYS N N 118.002 0.300 1 625 60 60 GLY H H 7.563 0.030 1 626 60 60 GLY HA2 H 3.812 0.030 2 627 60 60 GLY HA3 H 3.608 0.030 2 628 60 60 GLY C C 174.128 0.300 1 629 60 60 GLY CA C 46.835 0.300 1 630 60 60 GLY N N 104.463 0.300 1 631 61 61 ASN H H 7.319 0.030 1 632 61 61 ASN HA H 4.704 0.030 1 633 61 61 ASN HB2 H 3.060 0.030 2 634 61 61 ASN HB3 H 2.531 0.030 2 635 61 61 ASN HD21 H 7.380 0.030 2 636 61 61 ASN HD22 H 6.688 0.030 2 637 61 61 ASN C C 176.581 0.300 1 638 61 61 ASN CA C 51.819 0.300 1 639 61 61 ASN CB C 38.885 0.300 1 640 61 61 ASN N N 115.175 0.300 1 641 61 61 ASN ND2 N 109.764 0.300 1 642 62 62 GLY H H 9.161 0.030 1 643 62 62 GLY HA2 H 3.965 0.030 2 644 62 62 GLY HA3 H 3.544 0.030 2 645 62 62 GLY C C 173.485 0.300 1 646 62 62 GLY CA C 45.619 0.300 1 647 62 62 GLY N N 109.814 0.300 1 648 63 63 GLU H H 7.182 0.030 1 649 63 63 GLU HA H 4.363 0.030 1 650 63 63 GLU HB2 H 1.773 0.030 2 651 63 63 GLU HB3 H 1.738 0.030 2 652 63 63 GLU HG2 H 2.002 0.030 2 653 63 63 GLU HG3 H 1.976 0.030 2 654 63 63 GLU C C 174.772 0.300 1 655 63 63 GLU CA C 54.959 0.300 1 656 63 63 GLU CB C 29.676 0.300 1 657 63 63 GLU CG C 35.792 0.300 1 658 63 63 GLU N N 119.743 0.300 1 659 64 64 PHE H H 8.287 0.030 1 660 64 64 PHE HA H 4.642 0.030 1 661 64 64 PHE HB2 H 2.716 0.030 2 662 64 64 PHE HB3 H 2.572 0.030 2 663 64 64 PHE HD1 H 6.735 0.030 1 664 64 64 PHE HD2 H 6.735 0.030 1 665 64 64 PHE HE1 H 6.856 0.030 1 666 64 64 PHE HE2 H 6.856 0.030 1 667 64 64 PHE HZ H 6.826 0.030 1 668 64 64 PHE C C 176.120 0.300 1 669 64 64 PHE CA C 57.586 0.300 1 670 64 64 PHE CB C 42.772 0.300 1 671 64 64 PHE CD1 C 130.867 0.300 1 672 64 64 PHE CD2 C 130.867 0.300 1 673 64 64 PHE CE1 C 130.730 0.300 1 674 64 64 PHE CE2 C 130.730 0.300 1 675 64 64 PHE CZ C 128.471 0.300 1 676 64 64 PHE N N 120.978 0.300 1 677 65 65 CYS H H 9.579 0.030 1 678 65 65 CYS HA H 5.080 0.030 1 679 65 65 CYS HB2 H 3.057 0.030 1 680 65 65 CYS HB3 H 3.057 0.030 1 681 65 65 CYS C C 174.140 0.300 1 682 65 65 CYS CA C 55.442 0.300 1 683 65 65 CYS CB C 31.563 0.300 1 684 65 65 CYS N N 116.124 0.300 1 685 66 66 GLN H H 9.135 0.030 1 686 66 66 GLN HA H 4.307 0.030 1 687 66 66 GLN HB2 H 2.279 0.030 2 688 66 66 GLN HB3 H 2.036 0.030 2 689 66 66 GLN HE21 H 7.677 0.030 2 690 66 66 GLN HE22 H 6.707 0.030 2 691 66 66 GLN HG2 H 2.269 0.030 2 692 66 66 GLN HG3 H 2.100 0.030 2 693 66 66 GLN C C 175.428 0.300 1 694 66 66 GLN CA C 58.904 0.300 1 695 66 66 GLN CB C 30.178 0.300 1 696 66 66 GLN CG C 35.050 0.300 1 697 66 66 GLN N N 122.759 0.300 1 698 66 66 GLN NE2 N 111.841 0.300 1 699 67 67 CYS H H 9.491 0.030 1 700 67 67 CYS HA H 4.814 0.030 1 701 67 67 CYS HB2 H 2.444 0.030 2 702 67 67 CYS HB3 H 2.843 0.030 2 703 67 67 CYS C C 173.145 0.300 1 704 67 67 CYS CA C 58.012 0.300 1 705 67 67 CYS CB C 29.473 0.300 1 706 67 67 CYS N N 122.698 0.300 1 707 68 68 TYR H H 7.874 0.030 1 708 68 68 TYR HA H 4.295 0.030 1 709 68 68 TYR HB2 H 1.955 0.030 2 710 68 68 TYR HB3 H 1.770 0.030 2 711 68 68 TYR HD1 H 6.704 0.030 1 712 68 68 TYR HD2 H 6.704 0.030 1 713 68 68 TYR HE1 H 7.011 0.030 1 714 68 68 TYR HE2 H 7.011 0.030 1 715 68 68 TYR C C 171.967 0.300 1 716 68 68 TYR CA C 58.690 0.300 1 717 68 68 TYR CB C 41.401 0.300 1 718 68 68 TYR CD1 C 132.648 0.300 1 719 68 68 TYR CD2 C 132.648 0.300 1 720 68 68 TYR CE1 C 118.002 0.300 1 721 68 68 TYR CE2 C 118.002 0.300 1 722 68 68 TYR N N 120.139 0.300 1 723 69 69 MET H H 7.338 0.030 1 724 69 69 MET HA H 5.048 0.030 1 725 69 69 MET HB2 H 1.787 0.030 2 726 69 69 MET HB3 H 1.730 0.030 2 727 69 69 MET HE H 1.935 0.030 1 728 69 69 MET HG2 H 2.384 0.030 2 729 69 69 MET HG3 H 2.193 0.030 2 730 69 69 MET C C 173.788 0.300 1 731 69 69 MET CA C 54.387 0.300 1 732 69 69 MET CB C 35.002 0.300 1 733 69 69 MET CE C 17.214 0.300 1 734 69 69 MET CG C 31.839 0.300 1 735 69 69 MET N N 127.931 0.300 1 736 70 70 GLY H H 8.125 0.030 1 737 70 70 GLY HA2 H 4.512 0.030 2 738 70 70 GLY HA3 H 4.195 0.030 2 739 70 70 GLY C C 173.801 0.300 1 740 70 70 GLY CA C 45.898 0.300 1 741 70 70 GLY N N 113.166 0.300 1 742 71 71 SER H H 9.106 0.030 1 743 71 71 SER HA H 4.836 0.030 1 744 71 71 SER HB2 H 4.232 0.030 2 745 71 71 SER HB3 H 4.092 0.030 2 746 71 71 SER C C 175.573 0.300 1 747 71 71 SER CA C 59.369 0.300 1 748 71 71 SER CB C 64.451 0.300 1 749 71 71 SER N N 114.242 0.300 1 750 72 72 GLN H H 8.430 0.030 1 751 72 72 GLN HA H 4.385 0.030 1 752 72 72 GLN HB2 H 2.332 0.030 2 753 72 72 GLN HB3 H 2.246 0.030 2 754 72 72 GLN HE21 H 7.665 0.030 2 755 72 72 GLN HE22 H 7.064 0.030 2 756 72 72 GLN HG2 H 2.640 0.030 2 757 72 72 GLN HG3 H 2.580 0.030 2 758 72 72 GLN C C 173.594 0.300 1 759 72 72 GLN CA C 56.374 0.300 1 760 72 72 GLN CB C 29.458 0.300 1 761 72 72 GLN CG C 34.944 0.300 1 762 72 72 GLN N N 120.498 0.300 1 763 72 72 GLN NE2 N 113.576 0.300 1 764 73 73 LYS H H 7.697 0.030 1 765 73 73 LYS HA H 3.035 0.030 1 766 73 73 LYS HB2 H 1.780 0.030 2 767 73 73 LYS HB3 H 0.977 0.030 2 768 73 73 LYS HD2 H 1.807 0.030 2 769 73 73 LYS HD3 H 1.629 0.030 2 770 73 73 LYS HE2 H 3.144 0.030 2 771 73 73 LYS HE3 H 3.094 0.030 2 772 73 73 LYS HG2 H 0.913 0.030 2 773 73 73 LYS HG3 H 1.225 0.030 2 774 73 73 LYS C C 173.654 0.300 1 775 73 73 LYS CA C 54.269 0.300 1 776 73 73 LYS CB C 30.759 0.300 1 777 73 73 LYS CD C 29.281 0.300 1 778 73 73 LYS CE C 42.092 0.300 1 779 73 73 LYS CG C 25.826 0.300 1 780 73 73 LYS N N 115.000 0.300 1 781 74 74 GLN H H 6.337 0.030 1 782 74 74 GLN HA H 4.286 0.030 1 783 74 74 GLN HB2 H 1.645 0.030 1 784 74 74 GLN HB3 H 1.645 0.030 1 785 74 74 GLN HE21 H 7.208 0.030 2 786 74 74 GLN HE22 H 6.598 0.030 2 787 74 74 GLN HG2 H 1.865 0.030 1 788 74 74 GLN HG3 H 1.865 0.030 1 789 74 74 GLN C C 173.704 0.300 1 790 74 74 GLN CA C 53.662 0.300 1 791 74 74 GLN CB C 32.080 0.300 1 792 74 74 GLN CG C 32.990 0.300 1 793 74 74 GLN N N 113.355 0.300 1 794 74 74 GLN NE2 N 111.310 0.300 1 795 75 75 PHE H H 8.266 0.030 1 796 75 75 PHE HA H 4.290 0.030 1 797 75 75 PHE HB2 H 2.800 0.030 2 798 75 75 PHE HB3 H 2.224 0.030 2 799 75 75 PHE HD1 H 6.769 0.030 1 800 75 75 PHE HD2 H 6.769 0.030 1 801 75 75 PHE HE1 H 7.301 0.030 1 802 75 75 PHE HE2 H 7.301 0.030 1 803 75 75 PHE HZ H 7.413 0.030 1 804 75 75 PHE C C 171.493 0.300 1 805 75 75 PHE CA C 58.812 0.300 1 806 75 75 PHE CB C 42.964 0.300 1 807 75 75 PHE CD1 C 131.303 0.300 1 808 75 75 PHE CD2 C 131.303 0.300 1 809 75 75 PHE CE1 C 131.596 0.300 1 810 75 75 PHE CE2 C 131.596 0.300 1 811 75 75 PHE CZ C 130.404 0.300 1 812 75 75 PHE N N 119.201 0.300 1 813 76 76 LYS H H 7.221 0.030 1 814 76 76 LYS HA H 4.858 0.030 1 815 76 76 LYS HB2 H 1.410 0.030 2 816 76 76 LYS HB3 H 1.301 0.030 2 817 76 76 LYS HD2 H 1.384 0.030 1 818 76 76 LYS HD3 H 1.384 0.030 1 819 76 76 LYS HE2 H 2.678 0.030 2 820 76 76 LYS HE3 H 2.640 0.030 2 821 76 76 LYS HG2 H 1.130 0.030 2 822 76 76 LYS HG3 H 0.639 0.030 2 823 76 76 LYS C C 173.254 0.300 1 824 76 76 LYS CA C 54.409 0.300 1 825 76 76 LYS CB C 34.308 0.300 1 826 76 76 LYS CD C 29.535 0.300 1 827 76 76 LYS CE C 41.726 0.300 1 828 76 76 LYS CG C 24.444 0.300 1 829 76 76 LYS N N 129.240 0.300 1 830 77 77 ILE H H 9.003 0.030 1 831 77 77 ILE HA H 3.983 0.030 1 832 77 77 ILE HB H 1.662 0.030 1 833 77 77 ILE HD1 H 0.626 0.030 1 834 77 77 ILE HG12 H 1.421 0.030 2 835 77 77 ILE HG13 H 0.945 0.030 2 836 77 77 ILE HG2 H 0.841 0.030 1 837 77 77 ILE C C 175.161 0.300 1 838 77 77 ILE CA C 60.857 0.300 1 839 77 77 ILE CB C 39.731 0.300 1 840 77 77 ILE CD1 C 15.716 0.300 1 841 77 77 ILE CG1 C 29.733 0.300 1 842 77 77 ILE CG2 C 19.831 0.300 1 843 77 77 ILE N N 128.711 0.300 1 844 78 78 THR H H 7.611 0.030 1 845 78 78 THR HA H 4.741 0.030 1 846 78 78 THR HB H 4.427 0.030 1 847 78 78 THR HG2 H 1.016 0.030 1 848 78 78 THR C C 172.902 0.300 1 849 78 78 THR CA C 59.885 0.300 1 850 78 78 THR CB C 71.430 0.300 1 851 78 78 THR CG2 C 22.478 0.300 1 852 78 78 THR N N 115.286 0.300 1 853 79 79 LYS H H 8.746 0.030 1 854 79 79 LYS HA H 3.963 0.030 1 855 79 79 LYS HB2 H 2.148 0.030 2 856 79 79 LYS HB3 H 2.074 0.030 2 857 79 79 LYS HD2 H 1.782 0.030 2 858 79 79 LYS HD3 H 1.725 0.030 2 859 79 79 LYS HE2 H 3.046 0.030 1 860 79 79 LYS HE3 H 3.046 0.030 1 861 79 79 LYS HG2 H 1.497 0.030 2 862 79 79 LYS HG3 H 1.426 0.030 2 863 79 79 LYS C C 176.642 0.300 1 864 79 79 LYS CA C 57.371 0.300 1 865 79 79 LYS CB C 28.972 0.300 1 866 79 79 LYS CD C 29.264 0.300 1 867 79 79 LYS CE C 42.143 0.300 1 868 79 79 LYS CG C 25.196 0.300 1 869 79 79 LYS N N 111.471 0.300 1 870 80 80 LEU H H 8.028 0.030 1 871 80 80 LEU HA H 4.706 0.030 1 872 80 80 LEU HB2 H 1.863 0.030 2 873 80 80 LEU HB3 H 1.269 0.030 2 874 80 80 LEU HD1 H 0.851 0.030 1 875 80 80 LEU HD2 H 1.067 0.030 1 876 80 80 LEU HG H 1.417 0.030 1 877 80 80 LEU C C 176.156 0.300 1 878 80 80 LEU CA C 53.012 0.300 1 879 80 80 LEU CB C 42.652 0.300 1 880 80 80 LEU CD1 C 26.630 0.300 2 881 80 80 LEU CD2 C 22.193 0.300 2 882 80 80 LEU CG C 27.254 0.300 1 883 80 80 LEU N N 116.887 0.300 1 884 81 81 SER H H 7.277 0.030 1 885 81 81 SER HA H 4.990 0.030 1 886 81 81 SER HB2 H 3.958 0.030 2 887 81 81 SER HB3 H 3.851 0.030 2 888 81 81 SER C C 170.777 0.300 1 889 81 81 SER CA C 56.934 0.300 1 890 81 81 SER CB C 63.542 0.300 1 891 81 81 SER N N 116.313 0.300 1 892 82 82 PRO HA H 4.987 0.030 1 893 82 82 PRO HB2 H 2.407 0.030 2 894 82 82 PRO HB3 H 1.946 0.030 2 895 82 82 PRO HD2 H 3.799 0.030 2 896 82 82 PRO HD3 H 3.678 0.030 2 897 82 82 PRO HG2 H 2.138 0.030 2 898 82 82 PRO HG3 H 1.924 0.030 2 899 82 82 PRO C C 176.484 0.300 1 900 82 82 PRO CA C 63.587 0.300 1 901 82 82 PRO CB C 32.495 0.300 1 902 82 82 PRO CD C 51.049 0.300 1 903 82 82 PRO CG C 27.938 0.300 1 904 83 83 ALA H H 7.691 0.030 1 905 83 83 ALA HA H 3.908 0.030 1 906 83 83 ALA HB H 1.356 0.030 1 907 83 83 ALA C C 175.148 0.300 1 908 83 83 ALA CA C 52.744 0.300 1 909 83 83 ALA CB C 17.302 0.300 1 910 83 83 ALA N N 125.443 0.300 1 911 84 84 MET H H 8.325 0.030 1 912 84 84 MET HA H 4.492 0.030 1 913 84 84 MET HB2 H 2.110 0.030 2 914 84 84 MET HB3 H 1.898 0.030 2 915 84 84 MET HE H 2.125 0.030 1 916 84 84 MET HG2 H 2.573 0.030 2 917 84 84 MET HG3 H 2.431 0.030 2 918 84 84 MET C C 175.185 0.300 1 919 84 84 MET CA C 55.672 0.300 1 920 84 84 MET CB C 35.627 0.300 1 921 84 84 MET CE C 18.117 0.300 1 922 84 84 MET CG C 32.385 0.300 1 923 84 84 MET N N 120.582 0.300 1 924 85 85 GLY H H 8.704 0.030 1 925 85 85 GLY HA2 H 3.638 0.030 2 926 85 85 GLY HA3 H 2.518 0.030 2 927 85 85 GLY C C 173.485 0.300 1 928 85 85 GLY CA C 45.614 0.300 1 929 85 85 GLY N N 114.522 0.300 1 930 86 86 CYS H H 9.037 0.030 1 931 86 86 CYS HA H 4.443 0.030 1 932 86 86 CYS HB2 H 3.119 0.030 2 933 86 86 CYS HB3 H 2.473 0.030 2 934 86 86 CYS C C 171.493 0.300 1 935 86 86 CYS CA C 57.603 0.300 1 936 86 86 CYS CB C 32.414 0.300 1 937 86 86 CYS N N 125.553 0.300 1 938 87 87 LYS H H 8.433 0.030 1 939 87 87 LYS HA H 5.548 0.030 1 940 87 87 LYS HB2 H 1.420 0.030 2 941 87 87 LYS HB3 H 1.279 0.030 2 942 87 87 LYS HD2 H 1.605 0.030 2 943 87 87 LYS HD3 H 1.479 0.030 2 944 87 87 LYS HE2 H 2.873 0.030 2 945 87 87 LYS HE3 H 2.817 0.030 2 946 87 87 LYS HG2 H 1.431 0.030 2 947 87 87 LYS HG3 H 1.105 0.030 2 948 87 87 LYS C C 175.974 0.300 1 949 87 87 LYS CA C 54.224 0.300 1 950 87 87 LYS CB C 36.294 0.300 1 951 87 87 LYS CD C 29.795 0.300 1 952 87 87 LYS CE C 42.339 0.300 1 953 87 87 LYS CG C 26.921 0.300 1 954 87 87 LYS N N 123.958 0.300 1 955 88 88 PHE H H 8.819 0.030 1 956 88 88 PHE HA H 6.027 0.030 1 957 88 88 PHE HB2 H 3.101 0.030 2 958 88 88 PHE HB3 H 2.679 0.030 2 959 88 88 PHE HD1 H 7.350 0.030 1 960 88 88 PHE HD2 H 7.350 0.030 1 961 88 88 PHE HE1 H 7.335 0.030 1 962 88 88 PHE HE2 H 7.335 0.030 1 963 88 88 PHE HZ H 7.227 0.030 1 964 88 88 PHE C C 175.173 0.300 1 965 88 88 PHE CA C 57.033 0.300 1 966 88 88 PHE CB C 45.195 0.300 1 967 88 88 PHE CD1 C 133.134 0.300 1 968 88 88 PHE CD2 C 133.134 0.300 1 969 88 88 PHE CE1 C 131.957 0.300 1 970 88 88 PHE CE2 C 131.957 0.300 1 971 88 88 PHE CZ C 128.765 0.300 1 972 88 88 PHE N N 115.009 0.300 1 973 89 89 ARG H H 8.722 0.030 1 974 89 89 ARG HA H 4.457 0.030 1 975 89 89 ARG HB2 H 1.686 0.030 2 976 89 89 ARG HB3 H 1.323 0.030 2 977 89 89 ARG HD2 H 1.766 0.030 2 978 89 89 ARG HD3 H 1.233 0.030 2 979 89 89 ARG HE H 5.601 0.030 1 980 89 89 ARG HG2 H 0.792 0.030 2 981 89 89 ARG HG3 H 0.686 0.030 2 982 89 89 ARG C C 172.428 0.300 1 983 89 89 ARG CA C 55.969 0.300 1 984 89 89 ARG CB C 32.977 0.300 1 985 89 89 ARG CD C 42.976 0.300 1 986 89 89 ARG CG C 24.691 0.300 1 987 89 89 ARG N N 113.548 0.300 1 988 89 89 ARG NE N 83.901 0.300 1 989 90 90 LEU H H 8.587 0.030 1 990 90 90 LEU HA H 5.696 0.030 1 991 90 90 LEU HB2 H 1.661 0.030 2 992 90 90 LEU HB3 H 0.844 0.030 2 993 90 90 LEU HD1 H -0.041 0.030 1 994 90 90 LEU HD2 H 0.365 0.030 1 995 90 90 LEU HG H 1.257 0.030 1 996 90 90 LEU C C 174.347 0.300 1 997 90 90 LEU CA C 54.064 0.300 1 998 90 90 LEU CB C 50.180 0.300 1 999 90 90 LEU CD1 C 22.701 0.300 2 1000 90 90 LEU CD2 C 27.211 0.300 2 1001 90 90 LEU CG C 27.065 0.300 1 1002 90 90 LEU N N 124.928 0.300 1 1003 91 91 SER H H 9.281 0.030 1 1004 91 91 SER HA H 4.563 0.030 1 1005 91 91 SER HB2 H 3.318 0.030 2 1006 91 91 SER HB3 H 2.808 0.030 2 1007 91 91 SER C C 172.198 0.300 1 1008 91 91 SER CA C 56.752 0.300 1 1009 91 91 SER CB C 66.278 0.300 1 1010 91 91 SER N N 120.647 0.300 1 1011 92 92 ALA H H 8.683 0.030 1 1012 92 92 ALA HA H 5.022 0.030 1 1013 92 92 ALA HB H 1.209 0.030 1 1014 92 92 ALA C C 174.675 0.300 1 1015 92 92 ALA CA C 50.889 0.300 1 1016 92 92 ALA CB C 23.368 0.300 1 1017 92 92 ALA N N 121.503 0.300 1 1018 93 93 ARG H H 8.599 0.030 1 1019 93 93 ARG HA H 5.231 0.030 1 1020 93 93 ARG HB2 H 1.659 0.030 2 1021 93 93 ARG HB3 H 1.622 0.030 2 1022 93 93 ARG HD2 H 3.053 0.030 2 1023 93 93 ARG HD3 H 2.999 0.030 2 1024 93 93 ARG HG2 H 1.503 0.030 2 1025 93 93 ARG HG3 H 1.413 0.030 2 1026 93 93 ARG C C 175.416 0.300 1 1027 93 93 ARG CA C 54.753 0.300 1 1028 93 93 ARG CB C 34.236 0.300 1 1029 93 93 ARG CD C 43.519 0.300 1 1030 93 93 ARG CG C 27.096 0.300 1 1031 93 93 ARG N N 120.013 0.300 1 1032 94 94 ASN H H 8.745 0.030 1 1033 94 94 ASN HA H 4.770 0.030 1 1034 94 94 ASN HB2 H 3.414 0.030 2 1035 94 94 ASN HB3 H 2.562 0.030 2 1036 94 94 ASN HD21 H 8.121 0.030 2 1037 94 94 ASN HD22 H 7.887 0.030 2 1038 94 94 ASN C C 175.472 0.300 1 1039 94 94 ASN CA C 51.433 0.300 1 1040 94 94 ASN CB C 41.685 0.300 1 1041 94 94 ASN N N 125.001 0.300 1 1042 94 94 ASN ND2 N 114.273 0.300 1 1043 95 95 ASP H H 8.293 0.030 1 1044 95 95 ASP HA H 4.243 0.030 1 1045 95 95 ASP HB2 H 2.304 0.030 2 1046 95 95 ASP HB3 H 2.098 0.030 2 1047 95 95 ASP C C 176.654 0.300 1 1048 95 95 ASP CA C 57.182 0.300 1 1049 95 95 ASP CB C 40.615 0.300 1 1050 95 95 ASP N N 115.939 0.300 1 1051 96 96 TYR H H 7.921 0.030 1 1052 96 96 TYR HA H 4.309 0.030 1 1053 96 96 TYR HB2 H 3.074 0.030 2 1054 96 96 TYR HB3 H 2.586 0.030 2 1055 96 96 TYR HD1 H 6.960 0.030 1 1056 96 96 TYR HD2 H 6.960 0.030 1 1057 96 96 TYR HE1 H 6.763 0.030 1 1058 96 96 TYR HE2 H 6.763 0.030 1 1059 96 96 TYR C C 175.707 0.300 1 1060 96 96 TYR CA C 59.180 0.300 1 1061 96 96 TYR CB C 38.506 0.300 1 1062 96 96 TYR CD1 C 132.851 0.300 1 1063 96 96 TYR CD2 C 132.851 0.300 1 1064 96 96 TYR CE1 C 118.236 0.300 1 1065 96 96 TYR CE2 C 118.236 0.300 1 1066 96 96 TYR N N 116.350 0.300 1 1067 97 97 GLY H H 7.712 0.030 1 1068 97 97 GLY HA2 H 4.583 0.030 2 1069 97 97 GLY HA3 H 3.883 0.030 2 1070 97 97 GLY C C 171.542 0.300 1 1071 97 97 GLY CA C 45.040 0.300 1 1072 97 97 GLY N N 106.238 0.300 1 1073 98 98 THR H H 8.359 0.030 1 1074 98 98 THR HA H 4.836 0.030 1 1075 98 98 THR HB H 3.791 0.030 1 1076 98 98 THR HG2 H 1.176 0.030 1 1077 98 98 THR C C 173.873 0.300 1 1078 98 98 THR CA C 60.366 0.300 1 1079 98 98 THR CB C 70.116 0.300 1 1080 98 98 THR CG2 C 20.599 0.300 1 1081 98 98 THR N N 114.273 0.300 1 1082 99 99 SER H H 9.244 0.030 1 1083 99 99 SER HA H 4.386 0.030 1 1084 99 99 SER HB2 H 3.959 0.030 2 1085 99 99 SER HB3 H 3.660 0.030 2 1086 99 99 SER C C 175.355 0.300 1 1087 99 99 SER CA C 58.886 0.300 1 1088 99 99 SER CB C 67.185 0.300 1 1089 99 99 SER N N 122.590 0.300 1 1090 100 100 GLY H H 8.270 0.030 1 1091 100 100 GLY HA2 H 3.991 0.030 2 1092 100 100 GLY HA3 H 3.756 0.030 2 1093 100 100 GLY C C 173.459 0.300 1 1094 100 100 GLY CA C 44.798 0.300 1 1095 100 100 GLY N N 105.400 0.300 1 1096 101 101 PHE H H 8.316 0.030 1 1097 101 101 PHE HA H 4.551 0.030 1 1098 101 101 PHE HB2 H 3.016 0.030 2 1099 101 101 PHE HB3 H 2.715 0.030 2 1100 101 101 PHE HD1 H 7.002 0.030 1 1101 101 101 PHE HD2 H 7.002 0.030 1 1102 101 101 PHE HE1 H 7.169 0.030 1 1103 101 101 PHE HE2 H 7.169 0.030 1 1104 101 101 PHE HZ H 7.164 0.030 1 1105 101 101 PHE C C 177.018 0.300 1 1106 101 101 PHE CA C 59.114 0.300 1 1107 101 101 PHE CB C 41.268 0.300 1 1108 101 101 PHE CD1 C 131.272 0.300 1 1109 101 101 PHE CD2 C 131.272 0.300 1 1110 101 101 PHE CE1 C 131.421 0.300 1 1111 101 101 PHE CE2 C 131.421 0.300 1 1112 101 101 PHE CZ C 130.295 0.300 1 1113 101 101 PHE N N 117.934 0.300 1 1114 102 102 SER H H 9.224 0.030 1 1115 102 102 SER HA H 4.286 0.030 1 1116 102 102 SER HB2 H 4.061 0.030 2 1117 102 102 SER HB3 H 3.946 0.030 2 1118 102 102 SER C C 173.303 0.300 1 1119 102 102 SER CA C 58.090 0.300 1 1120 102 102 SER CB C 66.971 0.300 1 1121 102 102 SER N N 114.668 0.300 1 1122 103 103 GLU H H 8.530 0.030 1 1123 103 103 GLU HA H 4.168 0.030 1 1124 103 103 GLU HB2 H 2.063 0.030 2 1125 103 103 GLU HB3 H 1.936 0.030 2 1126 103 103 GLU HG2 H 2.404 0.030 1 1127 103 103 GLU HG3 H 2.404 0.030 1 1128 103 103 GLU C C 176.581 0.300 1 1129 103 103 GLU CA C 57.178 0.300 1 1130 103 103 GLU CB C 30.536 0.300 1 1131 103 103 GLU CG C 36.439 0.300 1 1132 103 103 GLU N N 119.041 0.300 1 1133 104 104 GLU H H 8.442 0.030 1 1134 104 104 GLU HA H 4.836 0.030 1 1135 104 104 GLU HB2 H 1.909 0.030 2 1136 104 104 GLU HB3 H 1.819 0.030 2 1137 104 104 GLU HG2 H 2.264 0.030 2 1138 104 104 GLU HG3 H 1.952 0.030 2 1139 104 104 GLU C C 177.200 0.300 1 1140 104 104 GLU CA C 55.451 0.300 1 1141 104 104 GLU CB C 30.988 0.300 1 1142 104 104 GLU CG C 36.215 0.300 1 1143 104 104 GLU N N 122.629 0.300 1 1144 105 105 VAL H H 8.535 0.030 1 1145 105 105 VAL HA H 4.621 0.030 1 1146 105 105 VAL HB H 1.695 0.030 1 1147 105 105 VAL HG1 H 0.996 0.030 1 1148 105 105 VAL HG2 H 0.910 0.030 1 1149 105 105 VAL C C 172.016 0.300 1 1150 105 105 VAL CA C 59.338 0.300 1 1151 105 105 VAL CB C 35.380 0.300 1 1152 105 105 VAL CG1 C 22.258 0.300 2 1153 105 105 VAL CG2 C 19.843 0.300 2 1154 105 105 VAL N N 117.015 0.300 1 1155 106 106 LEU H H 7.833 0.030 1 1156 106 106 LEU HA H 4.984 0.030 1 1157 106 106 LEU HB2 H 1.734 0.030 2 1158 106 106 LEU HB3 H 1.081 0.030 2 1159 106 106 LEU HD1 H 0.388 0.030 1 1160 106 106 LEU HD2 H 0.824 0.030 1 1161 106 106 LEU HG H 1.113 0.030 1 1162 106 106 LEU C C 174.954 0.300 1 1163 106 106 LEU CA C 53.347 0.300 1 1164 106 106 LEU CB C 45.130 0.300 1 1165 106 106 LEU CD1 C 23.168 0.300 2 1166 106 106 LEU CD2 C 26.480 0.300 2 1167 106 106 LEU CG C 27.445 0.300 1 1168 106 106 LEU N N 126.551 0.300 1 1169 107 107 TYR H H 9.093 0.030 1 1170 107 107 TYR HA H 5.416 0.030 1 1171 107 107 TYR HB2 H 3.263 0.030 2 1172 107 107 TYR HB3 H 2.708 0.030 2 1173 107 107 TYR HD1 H 7.186 0.030 1 1174 107 107 TYR HD2 H 7.186 0.030 1 1175 107 107 TYR HE1 H 6.632 0.030 1 1176 107 107 TYR HE2 H 6.632 0.030 1 1177 107 107 TYR C C 173.618 0.300 1 1178 107 107 TYR CA C 55.445 0.300 1 1179 107 107 TYR CB C 44.068 0.300 1 1180 107 107 TYR CD1 C 133.079 0.300 1 1181 107 107 TYR CD2 C 133.079 0.300 1 1182 107 107 TYR CE1 C 117.414 0.300 1 1183 107 107 TYR CE2 C 117.414 0.300 1 1184 107 107 TYR N N 124.487 0.300 1 1185 108 108 TYR H H 8.942 0.030 1 1186 108 108 TYR HA H 5.939 0.030 1 1187 108 108 TYR HB2 H 3.031 0.030 2 1188 108 108 TYR HB3 H 2.715 0.030 2 1189 108 108 TYR HD1 H 6.936 0.030 1 1190 108 108 TYR HD2 H 6.936 0.030 1 1191 108 108 TYR HE1 H 6.773 0.030 1 1192 108 108 TYR HE2 H 6.773 0.030 1 1193 108 108 TYR C C 179.034 0.300 1 1194 108 108 TYR CA C 56.319 0.300 1 1195 108 108 TYR CB C 41.495 0.300 1 1196 108 108 TYR CD1 C 133.120 0.300 1 1197 108 108 TYR CD2 C 133.120 0.300 1 1198 108 108 TYR CE1 C 118.303 0.300 1 1199 108 108 TYR CE2 C 118.303 0.300 1 1200 108 108 TYR N N 119.228 0.300 1 1201 109 109 THR H H 8.297 0.030 1 1202 109 109 THR HA H 4.315 0.030 1 1203 109 109 THR HB H 4.949 0.030 1 1204 109 109 THR HG2 H 1.262 0.030 1 1205 109 109 THR C C 175.683 0.300 1 1206 109 109 THR CA C 61.464 0.300 1 1207 109 109 THR CB C 69.586 0.300 1 1208 109 109 THR CG2 C 25.777 0.300 1 1209 109 109 THR N N 109.804 0.300 1 1210 110 110 SER H H 7.447 0.030 1 1211 110 110 SER HA H 4.251 0.030 1 1212 110 110 SER HB2 H 3.890 0.030 2 1213 110 110 SER HB3 H 3.455 0.030 2 1214 110 110 SER C C 173.485 0.300 1 1215 110 110 SER CA C 59.345 0.300 1 1216 110 110 SER CB C 63.530 0.300 1 1217 110 110 SER N N 114.896 0.300 1 1218 111 111 GLY H H 8.291 0.030 1 1219 111 111 GLY HA2 H 4.153 0.030 2 1220 111 111 GLY HA3 H 4.075 0.030 2 1221 111 111 GLY C C 173.910 0.300 1 1222 111 111 GLY CA C 44.637 0.300 1 1223 111 111 GLY N N 106.825 0.300 1 1224 112 112 CYS H H 8.514 0.030 1 1225 112 112 CYS HA H 4.500 0.030 1 1226 112 112 CYS HB2 H 2.940 0.030 2 1227 112 112 CYS HB3 H 2.892 0.030 2 1228 112 112 CYS C C 174.687 0.300 1 1229 112 112 CYS CA C 58.869 0.300 1 1230 112 112 CYS CB C 28.805 0.300 1 1231 112 112 CYS N N 117.338 0.300 1 stop_ save_