data_11114 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of the second thioredoxin-like domain of human Protein disulfide-isomerase ; _BMRB_accession_number 11114 _BMRB_flat_file_name bmr11114.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" 672 "13C chemical shifts" 519 "15N chemical shifts" 109 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 second thioredoxin-like domain of human Protein disulfide-isomerase ; _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 'Protein disulfide-isomerase' _Enzyme_commission_number E.C.5.3.4.1 loop_ _Mol_system_component_name _Mol_label 'Thioredoxin like 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 'Thioredoxin like domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; GSSGSSGPVKVLVGKNFEDV AFDEKKNVFVEFYAPWCGHC KQLAPIWDKLGETYKDHENI VIAKMDSTANEVEAVKVHSF PTLKFFPASADRTVIDYNGE RTLDGFKKFLESGGQSGPSS G ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 PRO 9 VAL 10 LYS 11 VAL 12 LEU 13 VAL 14 GLY 15 LYS 16 ASN 17 PHE 18 GLU 19 ASP 20 VAL 21 ALA 22 PHE 23 ASP 24 GLU 25 LYS 26 LYS 27 ASN 28 VAL 29 PHE 30 VAL 31 GLU 32 PHE 33 TYR 34 ALA 35 PRO 36 TRP 37 CYS 38 GLY 39 HIS 40 CYS 41 LYS 42 GLN 43 LEU 44 ALA 45 PRO 46 ILE 47 TRP 48 ASP 49 LYS 50 LEU 51 GLY 52 GLU 53 THR 54 TYR 55 LYS 56 ASP 57 HIS 58 GLU 59 ASN 60 ILE 61 VAL 62 ILE 63 ALA 64 LYS 65 MET 66 ASP 67 SER 68 THR 69 ALA 70 ASN 71 GLU 72 VAL 73 GLU 74 ALA 75 VAL 76 LYS 77 VAL 78 HIS 79 SER 80 PHE 81 PRO 82 THR 83 LEU 84 LYS 85 PHE 86 PHE 87 PRO 88 ALA 89 SER 90 ALA 91 ASP 92 ARG 93 THR 94 VAL 95 ILE 96 ASP 97 TYR 98 ASN 99 GLY 100 GLU 101 ARG 102 THR 103 LEU 104 ASP 105 GLY 106 PHE 107 LYS 108 LYS 109 PHE 110 LEU 111 GLU 112 SER 113 GLY 114 GLY 115 GLN 116 SER 117 GLY 118 PRO 119 SER 120 SER 121 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-06 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 BMRB 4302 "Protein Dilsulfide Isomerase a' domain" 90.91 115 99.09 99.09 3.54e-74 PDB 1X5C "The Solution Structure Of The Second Thioredoxin-Like Domain Of Human Protein Disulfide-Isomerase" 100.00 121 100.00 100.00 1.45e-82 PDB 3UEM "Crystal Structure Of Human Pdi Bb'a' Domains" 90.91 361 99.09 99.09 6.34e-72 DBJ BAG53171 "unnamed protein product [Homo sapiens]" 90.91 185 99.09 99.09 5.44e-74 DBJ BAG54732 "unnamed protein product [Homo sapiens]" 90.91 185 99.09 99.09 5.44e-74 EMBL CAA30112 "glutathione-insulin transhydrogenase (216 AA) [Homo sapiens]" 90.91 216 98.18 99.09 2.54e-73 GB AAH14504 "P4HB protein, partial [Homo sapiens]" 90.91 273 99.09 99.09 6.21e-73 GB AIC63098 "P4HB, partial [synthetic construct]" 90.91 185 99.09 99.09 1.07e-73 GB EAW89691 "procollagen-proline, 2-oxoglutarate 4-dioxygenase (proline 4-hydroxylase), beta polypeptide, isoform CRA_b [Homo sapiens]" 90.91 185 99.09 99.09 5.44e-74 GB EAW89694 "procollagen-proline, 2-oxoglutarate 4-dioxygenase (proline 4-hydroxylase), beta polypeptide, isoform CRA_b [Homo sapiens]" 90.91 185 99.09 99.09 5.44e-74 GB EAW89696 "procollagen-proline, 2-oxoglutarate 4-dioxygenase (proline 4-hydroxylase), beta polypeptide, isoform CRA_d [Homo sapiens]" 90.91 357 99.09 99.09 3.24e-72 REF XP_008011468 "PREDICTED: protein disulfide-isomerase isoform X2 [Chlorocebus sabaeus]" 90.91 185 97.27 98.18 1.52e-72 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 . P040628-09 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.2mM thioredoxin like domain [U-15N,13C]; 20mM d-Tris HCl; 100mM NaCl; 1mM d-DTT; 0.02% NaN3; 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.2 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM [U-2H] 'sodium chloride' 100 mM 'natural abundance' d-DTT 1 mM [U-2H] 'sodium azide' 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 0.9044 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 'Thioredoxin like 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 7 7 GLY HA2 H 4.135 0.030 1 2 7 7 GLY HA3 H 4.135 0.030 1 3 7 7 GLY CA C 44.775 0.300 1 4 8 8 PRO HA H 4.354 0.030 1 5 8 8 PRO HB2 H 2.080 0.030 2 6 8 8 PRO HB3 H 1.799 0.030 2 7 8 8 PRO HD2 H 3.704 0.030 2 8 8 8 PRO HD3 H 3.535 0.030 2 9 8 8 PRO HG2 H 1.986 0.030 2 10 8 8 PRO HG3 H 1.851 0.030 2 11 8 8 PRO C C 176.266 0.300 1 12 8 8 PRO CA C 64.313 0.300 1 13 8 8 PRO CB C 32.025 0.300 1 14 8 8 PRO CD C 49.700 0.300 1 15 8 8 PRO CG C 27.098 0.300 1 16 9 9 VAL H H 7.660 0.030 1 17 9 9 VAL HA H 4.002 0.030 1 18 9 9 VAL HB H 1.951 0.030 1 19 9 9 VAL HG1 H 0.835 0.030 1 20 9 9 VAL HG2 H 0.868 0.030 1 21 9 9 VAL C C 175.577 0.300 1 22 9 9 VAL CA C 61.813 0.300 1 23 9 9 VAL CB C 32.938 0.300 1 24 9 9 VAL CG1 C 22.841 0.300 2 25 9 9 VAL CG2 C 21.424 0.300 2 26 9 9 VAL N N 119.032 0.300 1 27 10 10 LYS H H 8.810 0.030 1 28 10 10 LYS HA H 4.206 0.030 1 29 10 10 LYS HB2 H 1.784 0.030 2 30 10 10 LYS HB3 H 1.683 0.030 2 31 10 10 LYS HE2 H 2.920 0.030 2 32 10 10 LYS HG2 H 1.402 0.030 2 33 10 10 LYS HG3 H 1.345 0.030 2 34 10 10 LYS C C 175.111 0.300 1 35 10 10 LYS CA C 56.348 0.300 1 36 10 10 LYS CB C 32.542 0.300 1 37 10 10 LYS CD C 28.764 0.300 1 38 10 10 LYS CE C 42.202 0.300 1 39 10 10 LYS CG C 24.922 0.300 1 40 10 10 LYS N N 129.926 0.300 1 41 11 11 VAL H H 8.610 0.030 1 42 11 11 VAL HA H 4.178 0.030 1 43 11 11 VAL HB H 1.978 0.030 1 44 11 11 VAL HG1 H 1.005 0.030 1 45 11 11 VAL HG2 H 0.917 0.030 1 46 11 11 VAL C C 176.165 0.300 1 47 11 11 VAL CA C 63.325 0.300 1 48 11 11 VAL CB C 32.274 0.300 1 49 11 11 VAL CG1 C 22.015 0.300 2 50 11 11 VAL CG2 C 21.262 0.300 2 51 11 11 VAL N N 127.072 0.300 1 52 12 12 LEU H H 8.959 0.030 1 53 12 12 LEU HA H 5.013 0.030 1 54 12 12 LEU HB2 H 1.730 0.030 2 55 12 12 LEU HB3 H 1.399 0.030 2 56 12 12 LEU HD1 H 0.554 0.030 1 57 12 12 LEU HD2 H 0.619 0.030 1 58 12 12 LEU HG H 1.564 0.030 1 59 12 12 LEU C C 174.889 0.300 1 60 12 12 LEU CA C 52.896 0.300 1 61 12 12 LEU CB C 43.460 0.300 1 62 12 12 LEU CD1 C 26.449 0.300 2 63 12 12 LEU CD2 C 22.515 0.300 2 64 12 12 LEU CG C 27.073 0.300 1 65 12 12 LEU N N 128.334 0.300 1 66 13 13 VAL H H 8.836 0.030 1 67 13 13 VAL HA H 4.391 0.030 1 68 13 13 VAL HB H 2.447 0.030 1 69 13 13 VAL HG1 H 0.914 0.030 1 70 13 13 VAL HG2 H 0.799 0.030 1 71 13 13 VAL C C 176.367 0.300 1 72 13 13 VAL CA C 59.013 0.300 1 73 13 13 VAL CB C 35.436 0.300 1 74 13 13 VAL CG1 C 22.606 0.300 2 75 13 13 VAL CG2 C 18.708 0.300 2 76 13 13 VAL N N 113.956 0.300 1 77 14 14 GLY H H 8.360 0.030 1 78 14 14 GLY HA2 H 4.139 0.030 2 79 14 14 GLY HA3 H 3.538 0.030 2 80 14 14 GLY C C 176.793 0.300 1 81 14 14 GLY CA C 48.206 0.300 1 82 14 14 GLY N N 107.825 0.300 1 83 15 15 LYS H H 8.173 0.030 1 84 15 15 LYS HA H 4.234 0.030 1 85 15 15 LYS HB2 H 1.865 0.030 2 86 15 15 LYS HB3 H 1.763 0.030 2 87 15 15 LYS HD2 H 1.694 0.030 2 88 15 15 LYS HE2 H 2.998 0.030 2 89 15 15 LYS HG2 H 1.458 0.030 1 90 15 15 LYS HG3 H 1.458 0.030 1 91 15 15 LYS C C 177.056 0.300 1 92 15 15 LYS CA C 58.531 0.300 1 93 15 15 LYS CB C 32.873 0.300 1 94 15 15 LYS CD C 29.121 0.300 1 95 15 15 LYS CE C 42.125 0.300 1 96 15 15 LYS CG C 24.791 0.300 1 97 15 15 LYS N N 116.461 0.300 1 98 16 16 ASN H H 7.473 0.030 1 99 16 16 ASN HA H 5.095 0.030 1 100 16 16 ASN HB2 H 3.240 0.030 2 101 16 16 ASN HB3 H 2.662 0.030 2 102 16 16 ASN HD21 H 7.512 0.030 2 103 16 16 ASN HD22 H 6.466 0.030 2 104 16 16 ASN C C 176.043 0.300 1 105 16 16 ASN CA C 52.140 0.300 1 106 16 16 ASN CB C 39.402 0.300 1 107 16 16 ASN N N 114.437 0.300 1 108 16 16 ASN ND2 N 106.265 0.300 1 109 17 17 PHE H H 7.805 0.030 1 110 17 17 PHE HA H 3.753 0.030 1 111 17 17 PHE HB2 H 3.250 0.030 2 112 17 17 PHE HB3 H 2.914 0.030 2 113 17 17 PHE HD1 H 7.027 0.030 1 114 17 17 PHE HD2 H 7.027 0.030 1 115 17 17 PHE HE1 H 6.850 0.030 1 116 17 17 PHE HE2 H 6.850 0.030 1 117 17 17 PHE HZ H 7.210 0.030 1 118 17 17 PHE C C 176.124 0.300 1 119 17 17 PHE CA C 63.428 0.300 1 120 17 17 PHE CB C 39.787 0.300 1 121 17 17 PHE CD1 C 132.376 0.300 1 122 17 17 PHE CD2 C 132.376 0.300 1 123 17 17 PHE CE1 C 130.206 0.300 1 124 17 17 PHE CE2 C 130.206 0.300 1 125 17 17 PHE CZ C 128.619 0.300 1 126 17 17 PHE N N 120.027 0.300 1 127 18 18 GLU H H 8.941 0.030 1 128 18 18 GLU HA H 3.470 0.030 1 129 18 18 GLU HB2 H 2.192 0.030 2 130 18 18 GLU HB3 H 2.102 0.030 2 131 18 18 GLU HG2 H 2.728 0.030 2 132 18 18 GLU HG3 H 2.332 0.030 2 133 18 18 GLU C C 178.596 0.300 1 134 18 18 GLU CA C 60.656 0.300 1 135 18 18 GLU CB C 29.324 0.300 1 136 18 18 GLU CG C 37.892 0.300 1 137 18 18 GLU N N 117.381 0.300 1 138 19 19 ASP H H 7.914 0.030 1 139 19 19 ASP HA H 4.171 0.030 1 140 19 19 ASP HB2 H 2.643 0.030 2 141 19 19 ASP HB3 H 2.580 0.030 2 142 19 19 ASP C C 177.259 0.300 1 143 19 19 ASP CA C 56.575 0.300 1 144 19 19 ASP CB C 40.824 0.300 1 145 19 19 ASP N N 117.642 0.300 1 146 20 20 VAL H H 7.214 0.030 1 147 20 20 VAL HA H 3.868 0.030 1 148 20 20 VAL HB H 1.550 0.030 1 149 20 20 VAL HG1 H 0.842 0.030 1 150 20 20 VAL HG2 H 0.614 0.030 1 151 20 20 VAL C C 177.054 0.300 1 152 20 20 VAL CA C 64.157 0.300 1 153 20 20 VAL CB C 32.793 0.300 1 154 20 20 VAL CG1 C 21.456 0.300 2 155 20 20 VAL CG2 C 20.742 0.300 2 156 20 20 VAL N N 116.021 0.300 1 157 21 21 ALA H H 8.276 0.030 1 158 21 21 ALA HA H 3.109 0.030 1 159 21 21 ALA HB H -0.747 0.030 1 160 21 21 ALA CA C 55.127 0.300 1 161 21 21 ALA CB C 16.791 0.300 1 162 22 22 PHE H H 7.067 0.030 1 163 22 22 PHE HA H 5.044 0.030 1 164 22 22 PHE HB2 H 3.431 0.030 2 165 22 22 PHE HB3 H 2.897 0.030 2 166 22 22 PHE HD1 H 7.196 0.030 1 167 22 22 PHE HD2 H 7.196 0.030 1 168 22 22 PHE HE1 H 7.232 0.030 1 169 22 22 PHE HE2 H 7.232 0.030 1 170 22 22 PHE HZ H 7.158 0.030 1 171 22 22 PHE CA C 56.244 0.300 1 172 22 22 PHE CB C 36.617 0.300 1 173 22 22 PHE CD1 C 131.042 0.300 1 174 22 22 PHE CD2 C 131.042 0.300 1 175 22 22 PHE CE1 C 131.112 0.300 1 176 22 22 PHE CE2 C 131.112 0.300 1 177 22 22 PHE CZ C 127.319 0.300 1 178 22 22 PHE N N 110.364 0.300 1 179 23 23 ASP H H 6.462 0.030 1 180 23 23 ASP HA H 4.416 0.030 1 181 23 23 ASP HB2 H 2.742 0.030 2 182 23 23 ASP HB3 H 2.616 0.030 2 183 23 23 ASP CA C 54.354 0.300 1 184 23 23 ASP CB C 41.758 0.300 1 185 24 24 GLU H H 9.071 0.030 1 186 24 24 GLU HA H 4.160 0.030 1 187 24 24 GLU HB2 H 1.989 0.030 1 188 24 24 GLU HB3 H 1.989 0.030 1 189 24 24 GLU HG2 H 2.316 0.030 2 190 24 24 GLU HG3 H 2.195 0.030 2 191 24 24 GLU C C 175.760 0.300 1 192 24 24 GLU CA C 57.911 0.300 1 193 24 24 GLU CB C 29.455 0.300 1 194 24 24 GLU CG C 35.926 0.300 1 195 25 25 LYS H H 8.696 0.030 1 196 25 25 LYS HA H 4.339 0.030 1 197 25 25 LYS HB2 H 1.890 0.030 2 198 25 25 LYS HD2 H 1.685 0.030 2 199 25 25 LYS HE2 H 2.904 0.030 2 200 25 25 LYS HG2 H 1.371 0.030 2 201 25 25 LYS HG3 H 1.475 0.030 2 202 25 25 LYS C C 177.380 0.300 1 203 25 25 LYS CA C 55.463 0.300 1 204 25 25 LYS CB C 33.006 0.300 1 205 25 25 LYS CD C 28.497 0.300 1 206 25 25 LYS CE C 41.987 0.300 1 207 25 25 LYS CG C 25.036 0.300 1 208 25 25 LYS N N 115.722 0.300 1 209 26 26 LYS H H 7.372 0.030 1 210 26 26 LYS HA H 4.940 0.030 1 211 26 26 LYS HB2 H 1.500 0.030 2 212 26 26 LYS HB3 H 1.419 0.030 2 213 26 26 LYS HD2 H 1.650 0.030 2 214 26 26 LYS HD3 H 1.368 0.030 2 215 26 26 LYS HE2 H 2.882 0.030 1 216 26 26 LYS HE3 H 2.882 0.030 1 217 26 26 LYS HG2 H 1.375 0.030 2 218 26 26 LYS HG3 H 1.114 0.030 2 219 26 26 LYS C C 173.980 0.300 1 220 26 26 LYS CA C 53.355 0.300 1 221 26 26 LYS CB C 36.294 0.300 1 222 26 26 LYS CD C 28.882 0.300 1 223 26 26 LYS CE C 42.641 0.300 1 224 26 26 LYS CG C 24.408 0.300 1 225 26 26 LYS N N 116.614 0.300 1 226 27 27 ASN H H 9.037 0.030 1 227 27 27 ASN HA H 4.797 0.030 1 228 27 27 ASN HB2 H 2.769 0.030 2 229 27 27 ASN HB3 H 2.526 0.030 2 230 27 27 ASN HD21 H 7.577 0.030 2 231 27 27 ASN HD22 H 7.039 0.030 2 232 27 27 ASN C C 173.146 0.300 1 233 27 27 ASN CA C 52.129 0.300 1 234 27 27 ASN CB C 41.035 0.300 1 235 27 27 ASN N N 122.099 0.300 1 236 27 27 ASN ND2 N 119.200 0.300 1 237 28 28 VAL H H 8.076 0.030 1 238 28 28 VAL HA H 4.859 0.030 1 239 28 28 VAL HB H 2.058 0.030 1 240 28 28 VAL HG1 H 0.530 0.030 1 241 28 28 VAL HG2 H 0.815 0.030 1 242 28 28 VAL C C 173.754 0.300 1 243 28 28 VAL CA C 61.451 0.300 1 244 28 28 VAL CB C 33.021 0.300 1 245 28 28 VAL CG1 C 20.562 0.300 2 246 28 28 VAL CG2 C 20.857 0.300 2 247 28 28 VAL N N 124.298 0.300 1 248 29 29 PHE H H 9.682 0.030 1 249 29 29 PHE HA H 6.186 0.030 1 250 29 29 PHE HB2 H 3.695 0.030 2 251 29 29 PHE HB3 H 2.913 0.030 2 252 29 29 PHE HD1 H 7.264 0.030 1 253 29 29 PHE HD2 H 7.264 0.030 1 254 29 29 PHE HE1 H 6.705 0.030 1 255 29 29 PHE HE2 H 6.705 0.030 1 256 29 29 PHE HZ H 6.208 0.030 1 257 29 29 PHE C C 173.471 0.300 1 258 29 29 PHE CA C 52.188 0.300 1 259 29 29 PHE CB C 41.098 0.300 1 260 29 29 PHE CD1 C 130.106 0.300 1 261 29 29 PHE CD2 C 130.106 0.300 1 262 29 29 PHE CE1 C 130.542 0.300 1 263 29 29 PHE CE2 C 130.542 0.300 1 264 29 29 PHE CZ C 129.214 0.300 1 265 29 29 PHE N N 133.147 0.300 1 266 30 30 VAL H H 9.671 0.030 1 267 30 30 VAL HA H 4.475 0.030 1 268 30 30 VAL HB H 2.092 0.030 1 269 30 30 VAL HG1 H -0.079 0.030 1 270 30 30 VAL HG2 H 0.786 0.030 1 271 30 30 VAL C C 173.207 0.300 1 272 30 30 VAL CA C 61.392 0.300 1 273 30 30 VAL CB C 35.335 0.300 1 274 30 30 VAL CG1 C 21.208 0.300 2 275 30 30 VAL CG2 C 23.375 0.300 2 276 30 30 VAL N N 125.669 0.300 1 277 31 31 GLU H H 7.715 0.030 1 278 31 31 GLU HA H 4.246 0.030 1 279 31 31 GLU HB2 H 1.319 0.030 2 280 31 31 GLU HB3 H -0.490 0.030 2 281 31 31 GLU HG2 H 1.339 0.030 1 282 31 31 GLU HG3 H 1.339 0.030 1 283 31 31 GLU C C 173.936 0.300 1 284 31 31 GLU CA C 53.859 0.300 1 285 31 31 GLU CB C 25.824 0.300 1 286 31 31 GLU CG C 31.331 0.300 1 287 31 31 GLU N N 125.340 0.300 1 288 32 32 PHE H H 9.556 0.030 1 289 32 32 PHE HA H 5.312 0.030 1 290 32 32 PHE HB2 H 3.374 0.030 2 291 32 32 PHE HB3 H 3.084 0.030 2 292 32 32 PHE HD1 H 7.261 0.030 1 293 32 32 PHE HD2 H 7.261 0.030 1 294 32 32 PHE HE1 H 7.074 0.030 1 295 32 32 PHE HE2 H 7.074 0.030 1 296 32 32 PHE HZ H 7.160 0.030 1 297 32 32 PHE C C 175.841 0.300 1 298 32 32 PHE CA C 57.494 0.300 1 299 32 32 PHE CB C 38.280 0.300 1 300 32 32 PHE CD1 C 132.753 0.300 1 301 32 32 PHE CD2 C 132.753 0.300 1 302 32 32 PHE CE1 C 130.305 0.300 1 303 32 32 PHE CE2 C 130.305 0.300 1 304 32 32 PHE CZ C 128.166 0.300 1 305 32 32 PHE N N 130.733 0.300 1 306 33 33 TYR H H 8.660 0.030 1 307 33 33 TYR HA H 5.302 0.030 1 308 33 33 TYR HB2 H 2.754 0.030 2 309 33 33 TYR HB3 H 2.384 0.030 2 310 33 33 TYR HD1 H 6.497 0.030 1 311 33 33 TYR HD2 H 6.497 0.030 1 312 33 33 TYR HE1 H 6.344 0.030 1 313 33 33 TYR HE2 H 6.344 0.030 1 314 33 33 TYR C C 170.554 0.300 1 315 33 33 TYR CA C 54.961 0.300 1 316 33 33 TYR CB C 43.032 0.300 1 317 33 33 TYR CD1 C 133.152 0.300 1 318 33 33 TYR CD2 C 133.152 0.300 1 319 33 33 TYR CE1 C 117.034 0.300 1 320 33 33 TYR CE2 C 117.034 0.300 1 321 33 33 TYR N N 120.208 0.300 1 322 34 34 ALA H H 7.081 0.030 1 323 34 34 ALA HA H 4.252 0.030 1 324 34 34 ALA HB H -0.759 0.030 1 325 34 34 ALA C C 177.054 0.300 1 326 34 34 ALA CA C 47.550 0.300 1 327 34 34 ALA CB C 19.521 0.300 1 328 34 34 ALA N N 119.695 0.300 1 329 35 35 PRO HA H 4.236 0.030 1 330 35 35 PRO HB2 H 2.341 0.030 2 331 35 35 PRO HB3 H 2.001 0.030 2 332 35 35 PRO HD2 H 3.412 0.030 2 333 35 35 PRO HD3 H 3.187 0.030 2 334 35 35 PRO HG2 H 2.027 0.030 1 335 35 35 PRO HG3 H 2.027 0.030 1 336 35 35 PRO C C 175.800 0.300 1 337 35 35 PRO CA C 64.520 0.300 1 338 35 35 PRO CB C 31.979 0.300 1 339 35 35 PRO CD C 51.216 0.300 1 340 35 35 PRO CG C 27.605 0.300 1 341 36 36 TRP H H 5.995 0.030 1 342 36 36 TRP HA H 4.578 0.030 1 343 36 36 TRP HB2 H 3.563 0.030 2 344 36 36 TRP HB3 H 3.193 0.030 2 345 36 36 TRP HD1 H 7.312 0.030 1 346 36 36 TRP HE1 H 10.305 0.030 1 347 36 36 TRP HE3 H 7.357 0.030 1 348 36 36 TRP HH2 H 7.395 0.030 1 349 36 36 TRP HZ2 H 7.470 0.030 1 350 36 36 TRP HZ3 H 7.270 0.030 1 351 36 36 TRP C C 176.063 0.300 1 352 36 36 TRP CA C 53.962 0.300 1 353 36 36 TRP CB C 29.270 0.300 1 354 36 36 TRP CD1 C 128.314 0.300 1 355 36 36 TRP CE3 C 120.834 0.300 1 356 36 36 TRP CH2 C 125.666 0.300 1 357 36 36 TRP CZ2 C 115.072 0.300 1 358 36 36 TRP CZ3 C 122.374 0.300 1 359 36 36 TRP N N 110.146 0.300 1 360 36 36 TRP NE1 N 130.870 0.300 1 361 37 37 CYS H H 6.581 0.030 1 362 37 37 CYS HA H 4.375 0.030 1 363 37 37 CYS HB2 H 2.636 0.030 2 364 37 37 CYS HB3 H 2.231 0.030 2 365 37 37 CYS C C 178.150 0.300 1 366 37 37 CYS CA C 60.124 0.300 1 367 37 37 CYS CB C 30.198 0.300 1 368 37 37 CYS N N 126.200 0.300 1 369 38 38 GLY H H 9.139 0.030 1 370 38 38 GLY HA2 H 4.027 0.030 2 371 38 38 GLY HA3 H 3.831 0.030 2 372 38 38 GLY C C 177.097 0.300 1 373 38 38 GLY CA C 47.616 0.300 1 374 38 38 GLY N N 119.410 0.300 1 375 39 39 HIS H H 9.512 0.030 1 376 39 39 HIS HA H 4.616 0.030 1 377 39 39 HIS HB2 H 3.440 0.030 2 378 39 39 HIS HB3 H 3.056 0.030 2 379 39 39 HIS HD2 H 7.292 0.030 1 380 39 39 HIS C C 180.520 0.300 1 381 39 39 HIS CA C 59.268 0.300 1 382 39 39 HIS CB C 30.782 0.300 1 383 39 39 HIS CD2 C 120.235 0.300 1 384 39 39 HIS N N 127.634 0.300 1 385 40 40 CYS H H 9.787 0.030 1 386 40 40 CYS HA H 3.954 0.030 1 387 40 40 CYS HB2 H 3.503 0.030 2 388 40 40 CYS HB3 H 2.688 0.030 2 389 40 40 CYS C C 178.515 0.300 1 390 40 40 CYS CA C 64.343 0.300 1 391 40 40 CYS CB C 28.638 0.300 1 392 40 40 CYS N N 128.345 0.300 1 393 41 41 LYS H H 8.604 0.030 1 394 41 41 LYS HA H 3.960 0.030 1 395 41 41 LYS HB2 H 1.901 0.030 2 396 41 41 LYS HD2 H 1.615 0.030 1 397 41 41 LYS HD3 H 1.615 0.030 1 398 41 41 LYS HE2 H 2.931 0.030 2 399 41 41 LYS HG2 H 1.555 0.030 2 400 41 41 LYS HG3 H 1.374 0.030 2 401 41 41 LYS C C 179.102 0.300 1 402 41 41 LYS CA C 60.242 0.300 1 403 41 41 LYS CB C 32.321 0.300 1 404 41 41 LYS CD C 29.420 0.300 1 405 41 41 LYS CE C 42.181 0.300 1 406 41 41 LYS CG C 25.423 0.300 1 407 41 41 LYS N N 123.722 0.300 1 408 42 42 GLN H H 7.557 0.030 1 409 42 42 GLN HA H 4.099 0.030 1 410 42 42 GLN HB2 H 2.271 0.030 2 411 42 42 GLN HB3 H 2.209 0.030 2 412 42 42 GLN HE21 H 7.449 0.030 2 413 42 42 GLN HE22 H 6.872 0.030 2 414 42 42 GLN HG2 H 2.604 0.030 2 415 42 42 GLN HG3 H 2.466 0.030 2 416 42 42 GLN C C 177.178 0.300 1 417 42 42 GLN CA C 58.383 0.300 1 418 42 42 GLN CB C 28.759 0.300 1 419 42 42 GLN CG C 34.159 0.300 1 420 42 42 GLN N N 117.445 0.300 1 421 42 42 GLN NE2 N 111.873 0.300 1 422 43 43 LEU H H 7.440 0.030 1 423 43 43 LEU HA H 4.411 0.030 1 424 43 43 LEU HB2 H 1.763 0.030 2 425 43 43 LEU HB3 H 1.635 0.030 2 426 43 43 LEU HD1 H 1.260 0.030 1 427 43 43 LEU HD2 H 0.752 0.030 1 428 43 43 LEU HG H 1.837 0.030 1 429 43 43 LEU C C 177.644 0.300 1 430 43 43 LEU CA C 55.397 0.300 1 431 43 43 LEU CB C 42.571 0.300 1 432 43 43 LEU CD1 C 24.060 0.300 2 433 43 43 LEU CD2 C 26.444 0.300 2 434 43 43 LEU CG C 27.534 0.300 1 435 43 43 LEU N N 117.574 0.300 1 436 44 44 ALA H H 7.423 0.030 1 437 44 44 ALA HA H 4.180 0.030 1 438 44 44 ALA HB H 1.422 0.030 1 439 44 44 ALA C C 175.517 0.300 1 440 44 44 ALA CA C 57.188 0.300 1 441 44 44 ALA CB C 15.775 0.300 1 442 44 44 ALA N N 121.635 0.300 1 443 45 45 PRO HA H 4.486 0.030 1 444 45 45 PRO HB2 H 2.376 0.030 2 445 45 45 PRO HB3 H 1.896 0.030 2 446 45 45 PRO HD2 H 3.881 0.030 2 447 45 45 PRO HD3 H 3.681 0.030 2 448 45 45 PRO HG2 H 2.077 0.030 1 449 45 45 PRO HG3 H 2.077 0.030 1 450 45 45 PRO C C 180.338 0.300 1 451 45 45 PRO CA C 65.700 0.300 1 452 45 45 PRO CB C 31.155 0.300 1 453 45 45 PRO CD C 50.016 0.300 1 454 45 45 PRO CG C 28.526 0.300 1 455 46 46 ILE H H 7.307 0.030 1 456 46 46 ILE HA H 3.815 0.030 1 457 46 46 ILE HB H 2.363 0.030 1 458 46 46 ILE HD1 H 1.074 0.030 1 459 46 46 ILE HG12 H 1.793 0.030 2 460 46 46 ILE HG13 H 1.346 0.030 2 461 46 46 ILE HG2 H 1.098 0.030 1 462 46 46 ILE C C 177.299 0.300 1 463 46 46 ILE CA C 64.225 0.300 1 464 46 46 ILE CB C 38.085 0.300 1 465 46 46 ILE CD1 C 13.271 0.300 1 466 46 46 ILE CG1 C 28.742 0.300 1 467 46 46 ILE CG2 C 18.316 0.300 1 468 46 46 ILE N N 119.524 0.300 1 469 47 47 TRP H H 8.550 0.030 1 470 47 47 TRP HA H 4.032 0.030 1 471 47 47 TRP HB2 H 3.246 0.030 2 472 47 47 TRP HB3 H 2.746 0.030 2 473 47 47 TRP HD1 H 6.692 0.030 1 474 47 47 TRP HE1 H 8.545 0.030 1 475 47 47 TRP HE3 H 6.480 0.030 1 476 47 47 TRP HH2 H 4.392 0.030 1 477 47 47 TRP HZ2 H 7.037 0.030 1 478 47 47 TRP HZ3 H 4.656 0.030 1 479 47 47 TRP C C 178.089 0.300 1 480 47 47 TRP CA C 60.183 0.300 1 481 47 47 TRP CB C 29.568 0.300 1 482 47 47 TRP CD1 C 124.415 0.300 1 483 47 47 TRP CE3 C 118.018 0.300 1 484 47 47 TRP CH2 C 123.333 0.300 1 485 47 47 TRP CZ2 C 114.846 0.300 1 486 47 47 TRP CZ3 C 121.919 0.300 1 487 47 47 TRP N N 124.219 0.300 1 488 47 47 TRP NE1 N 124.393 0.300 1 489 48 48 ASP H H 8.317 0.030 1 490 48 48 ASP HA H 4.324 0.030 1 491 48 48 ASP HB2 H 2.655 0.030 2 492 48 48 ASP HB3 H 2.570 0.030 2 493 48 48 ASP C C 179.325 0.300 1 494 48 48 ASP CA C 57.502 0.300 1 495 48 48 ASP CB C 40.188 0.300 1 496 48 48 ASP N N 116.494 0.300 1 497 49 49 LYS H H 7.465 0.030 1 498 49 49 LYS HA H 4.086 0.030 1 499 49 49 LYS HB2 H 2.061 0.030 2 500 49 49 LYS HB3 H 1.986 0.030 2 501 49 49 LYS HD2 H 1.695 0.030 1 502 49 49 LYS HD3 H 1.695 0.030 1 503 49 49 LYS HE2 H 2.929 0.030 2 504 49 49 LYS HG2 H 1.553 0.030 1 505 49 49 LYS HG3 H 1.553 0.030 1 506 49 49 LYS C C 180.196 0.300 1 507 49 49 LYS CA C 58.531 0.300 1 508 49 49 LYS CB C 31.846 0.300 1 509 49 49 LYS CD C 28.712 0.300 1 510 49 49 LYS CE C 42.125 0.300 1 511 49 49 LYS CG C 25.379 0.300 1 512 49 49 LYS N N 120.682 0.300 1 513 50 50 LEU H H 8.631 0.030 1 514 50 50 LEU HA H 3.881 0.030 1 515 50 50 LEU HB2 H 1.786 0.030 2 516 50 50 LEU HB3 H 1.110 0.030 2 517 50 50 LEU HD1 H 1.004 0.030 1 518 50 50 LEU HD2 H -0.232 0.030 1 519 50 50 LEU HG H 1.155 0.030 1 520 50 50 LEU C C 178.596 0.300 1 521 50 50 LEU CA C 58.197 0.300 1 522 50 50 LEU CB C 41.088 0.300 1 523 50 50 LEU CD1 C 24.907 0.300 2 524 50 50 LEU CD2 C 26.135 0.300 2 525 50 50 LEU CG C 26.336 0.300 1 526 50 50 LEU N N 126.658 0.300 1 527 51 51 GLY H H 8.376 0.030 1 528 51 51 GLY HA2 H 3.436 0.030 2 529 51 51 GLY HA3 H 3.370 0.030 2 530 51 51 GLY C C 176.307 0.300 1 531 51 51 GLY CA C 47.291 0.300 1 532 51 51 GLY N N 106.519 0.300 1 533 52 52 GLU H H 8.366 0.030 1 534 52 52 GLU HA H 3.877 0.030 1 535 52 52 GLU HB2 H 2.132 0.030 2 536 52 52 GLU HB3 H 2.102 0.030 2 537 52 52 GLU HG2 H 2.323 0.030 2 538 52 52 GLU HG3 H 2.229 0.030 2 539 52 52 GLU C C 179.122 0.300 1 540 52 52 GLU CA C 59.593 0.300 1 541 52 52 GLU CB C 29.726 0.300 1 542 52 52 GLU CG C 35.722 0.300 1 543 52 52 GLU N N 121.893 0.300 1 544 53 53 THR H H 8.017 0.030 1 545 53 53 THR HA H 3.739 0.030 1 546 53 53 THR HB H 4.408 0.030 1 547 53 53 THR HG2 H 0.624 0.030 1 548 53 53 THR C C 175.415 0.300 1 549 53 53 THR CA C 66.742 0.300 1 550 53 53 THR CB C 68.987 0.300 1 551 53 53 THR CG2 C 20.529 0.300 1 552 53 53 THR N N 116.194 0.300 1 553 54 54 TYR H H 7.248 0.030 1 554 54 54 TYR HA H 4.637 0.030 1 555 54 54 TYR HB2 H 3.356 0.030 2 556 54 54 TYR HB3 H 2.302 0.030 2 557 54 54 TYR HD1 H 6.898 0.030 1 558 54 54 TYR HD2 H 6.898 0.030 1 559 54 54 TYR HE1 H 6.521 0.030 1 560 54 54 TYR HE2 H 6.521 0.030 1 561 54 54 TYR C C 175.942 0.300 1 562 54 54 TYR CA C 59.486 0.300 1 563 54 54 TYR CB C 38.247 0.300 1 564 54 54 TYR CD1 C 132.371 0.300 1 565 54 54 TYR CD2 C 132.371 0.300 1 566 54 54 TYR CE1 C 118.352 0.300 1 567 54 54 TYR CE2 C 118.352 0.300 1 568 54 54 TYR N N 116.942 0.300 1 569 55 55 LYS H H 7.228 0.030 1 570 55 55 LYS HA H 4.167 0.030 1 571 55 55 LYS HB2 H 1.973 0.030 2 572 55 55 LYS HB3 H 1.858 0.030 2 573 55 55 LYS HD2 H 1.678 0.030 1 574 55 55 LYS HD3 H 1.678 0.030 1 575 55 55 LYS HE2 H 2.992 0.030 2 576 55 55 LYS HG2 H 1.483 0.030 2 577 55 55 LYS HG3 H 1.344 0.030 2 578 55 55 LYS CA C 59.571 0.300 1 579 55 55 LYS CB C 32.349 0.300 1 580 55 55 LYS CD C 29.710 0.300 1 581 55 55 LYS CG C 23.681 0.300 1 582 55 55 LYS N N 123.184 0.300 1 583 56 56 ASP H H 8.757 0.030 1 584 56 56 ASP HA H 4.643 0.030 1 585 56 56 ASP HB2 H 2.785 0.030 2 586 56 56 ASP HB3 H 2.698 0.030 2 587 56 56 ASP C C 175.375 0.300 1 588 56 56 ASP CA C 54.354 0.300 1 589 56 56 ASP CB C 38.974 0.300 1 590 57 57 HIS H H 7.903 0.030 1 591 57 57 HIS HA H 4.187 0.030 1 592 57 57 HIS HB2 H 3.447 0.030 2 593 57 57 HIS HB3 H 3.399 0.030 2 594 57 57 HIS HD2 H 7.467 0.030 1 595 57 57 HIS HE1 H 7.848 0.030 1 596 57 57 HIS C C 176.752 0.300 1 597 57 57 HIS CA C 59.563 0.300 1 598 57 57 HIS CB C 32.527 0.300 1 599 57 57 HIS CD2 C 119.425 0.300 1 600 57 57 HIS CE1 C 139.044 0.300 1 601 57 57 HIS N N 122.169 0.300 1 602 58 58 GLU H H 8.562 0.030 1 603 58 58 GLU HA H 4.057 0.030 1 604 58 58 GLU HB2 H 1.926 0.030 1 605 58 58 GLU HB3 H 1.926 0.030 1 606 58 58 GLU HG2 H 2.276 0.030 2 607 58 58 GLU HG3 H 2.200 0.030 2 608 58 58 GLU C C 177.380 0.300 1 609 58 58 GLU CA C 59.357 0.300 1 610 58 58 GLU CB C 30.301 0.300 1 611 58 58 GLU CG C 36.151 0.300 1 612 58 58 GLU N N 126.716 0.300 1 613 59 59 ASN H H 10.634 0.030 1 614 59 59 ASN HA H 4.910 0.030 1 615 59 59 ASN HB2 H 3.166 0.030 2 616 59 59 ASN HB3 H 2.840 0.030 2 617 59 59 ASN HD21 H 7.889 0.030 2 618 59 59 ASN HD22 H 7.139 0.030 2 619 59 59 ASN C C 173.936 0.300 1 620 59 59 ASN CA C 54.985 0.300 1 621 59 59 ASN CB C 40.335 0.300 1 622 59 59 ASN N N 115.556 0.300 1 623 59 59 ASN ND2 N 115.867 0.300 1 624 60 60 ILE H H 9.047 0.030 1 625 60 60 ILE HA H 4.978 0.030 1 626 60 60 ILE HB H 0.932 0.030 1 627 60 60 ILE HD1 H 0.034 0.030 1 628 60 60 ILE HG12 H 1.633 0.030 2 629 60 60 ILE HG13 H 0.664 0.030 2 630 60 60 ILE HG2 H 0.245 0.030 1 631 60 60 ILE C C 175.719 0.300 1 632 60 60 ILE CA C 61.757 0.300 1 633 60 60 ILE CB C 39.094 0.300 1 634 60 60 ILE CD1 C 13.791 0.300 1 635 60 60 ILE CG1 C 29.363 0.300 1 636 60 60 ILE CG2 C 17.813 0.300 1 637 60 60 ILE N N 126.977 0.300 1 638 61 61 VAL H H 8.738 0.030 1 639 61 61 VAL HA H 4.176 0.030 1 640 61 61 VAL HB H 1.782 0.030 1 641 61 61 VAL HG1 H 0.778 0.030 1 642 61 61 VAL HG2 H 0.832 0.030 1 643 61 61 VAL C C 173.025 0.300 1 644 61 61 VAL CA C 61.186 0.300 1 645 61 61 VAL CB C 35.668 0.300 1 646 61 61 VAL CG1 C 20.259 0.300 2 647 61 61 VAL CG2 C 20.936 0.300 2 648 61 61 VAL N N 129.319 0.300 1 649 62 62 ILE H H 8.889 0.030 1 650 62 62 ILE HA H 4.661 0.030 1 651 62 62 ILE HB H 2.014 0.030 1 652 62 62 ILE HD1 H 0.369 0.030 1 653 62 62 ILE HG12 H 1.648 0.030 2 654 62 62 ILE HG13 H 0.876 0.030 2 655 62 62 ILE HG2 H 0.114 0.030 1 656 62 62 ILE C C 174.787 0.300 1 657 62 62 ILE CA C 57.984 0.300 1 658 62 62 ILE CB C 35.101 0.300 1 659 62 62 ILE CD1 C 9.106 0.300 1 660 62 62 ILE CG1 C 26.879 0.300 1 661 62 62 ILE CG2 C 16.798 0.300 1 662 62 62 ILE N N 128.307 0.300 1 663 63 63 ALA H H 9.302 0.030 1 664 63 63 ALA HA H 5.854 0.030 1 665 63 63 ALA HB H 1.180 0.030 1 666 63 63 ALA C C 176.772 0.300 1 667 63 63 ALA CA C 50.441 0.300 1 668 63 63 ALA CB C 24.448 0.300 1 669 63 63 ALA N N 129.070 0.300 1 670 64 64 LYS H H 9.101 0.030 1 671 64 64 LYS HA H 5.397 0.030 1 672 64 64 LYS HB2 H 1.954 0.030 2 673 64 64 LYS HB3 H 1.639 0.030 2 674 64 64 LYS HD2 H 1.407 0.030 2 675 64 64 LYS HD3 H 1.293 0.030 2 676 64 64 LYS HE2 H 2.845 0.030 2 677 64 64 LYS HE3 H 2.647 0.030 2 678 64 64 LYS HG2 H 1.450 0.030 2 679 64 64 LYS HG3 H 1.302 0.030 2 680 64 64 LYS C C 172.397 0.300 1 681 64 64 LYS CA C 54.803 0.300 1 682 64 64 LYS CB C 36.747 0.300 1 683 64 64 LYS CD C 30.205 0.300 1 684 64 64 LYS CE C 42.368 0.300 1 685 64 64 LYS CG C 23.116 0.300 1 686 64 64 LYS N N 118.576 0.300 1 687 65 65 MET H H 8.779 0.030 1 688 65 65 MET HA H 4.591 0.030 1 689 65 65 MET HB2 H 1.615 0.030 2 690 65 65 MET HB3 H 1.474 0.030 2 691 65 65 MET HE H 1.626 0.030 1 692 65 65 MET HG2 H 2.466 0.030 2 693 65 65 MET HG3 H 1.830 0.030 2 694 65 65 MET C C 172.802 0.300 1 695 65 65 MET CA C 55.522 0.300 1 696 65 65 MET CB C 39.034 0.300 1 697 65 65 MET CE C 18.471 0.300 1 698 65 65 MET CG C 31.977 0.300 1 699 65 65 MET N N 119.116 0.300 1 700 66 66 ASP H H 8.823 0.030 1 701 66 66 ASP HA H 3.346 0.030 1 702 66 66 ASP HB2 H 2.513 0.030 2 703 66 66 ASP HB3 H 2.238 0.030 2 704 66 66 ASP C C 177.583 0.300 1 705 66 66 ASP CA C 51.956 0.300 1 706 66 66 ASP CB C 38.828 0.300 1 707 66 66 ASP N N 125.792 0.300 1 708 67 67 SER H H 8.675 0.030 1 709 67 67 SER HA H 4.548 0.030 1 710 67 67 SER HB2 H 4.120 0.030 2 711 67 67 SER HB3 H 3.719 0.030 2 712 67 67 SER C C 174.666 0.300 1 713 67 67 SER CA C 61.628 0.300 1 714 67 67 SER CB C 65.001 0.300 1 715 67 67 SER N N 127.547 0.300 1 716 68 68 THR H H 8.604 0.030 1 717 68 68 THR HA H 4.439 0.030 1 718 68 68 THR HB H 4.377 0.030 1 719 68 68 THR HG2 H 1.074 0.030 1 720 68 68 THR C C 175.192 0.300 1 721 68 68 THR CA C 62.956 0.300 1 722 68 68 THR CB C 68.701 0.300 1 723 68 68 THR CG2 C 23.254 0.300 1 724 68 68 THR N N 111.359 0.300 1 725 69 69 ALA H H 6.739 0.030 1 726 69 69 ALA HA H 4.585 0.030 1 727 69 69 ALA HB H 1.274 0.030 1 728 69 69 ALA C C 176.307 0.300 1 729 69 69 ALA CA C 51.097 0.300 1 730 69 69 ALA CB C 21.636 0.300 1 731 69 69 ALA N N 122.851 0.300 1 732 70 70 ASN H H 7.251 0.030 1 733 70 70 ASN HA H 4.966 0.030 1 734 70 70 ASN HB2 H 2.647 0.030 2 735 70 70 ASN HB3 H 2.162 0.030 2 736 70 70 ASN HD21 H 8.159 0.030 2 737 70 70 ASN HD22 H 7.437 0.030 2 738 70 70 ASN C C 172.113 0.300 1 739 70 70 ASN CA C 52.424 0.300 1 740 70 70 ASN CB C 43.608 0.300 1 741 70 70 ASN N N 115.854 0.300 1 742 70 70 ASN ND2 N 118.997 0.300 1 743 71 71 GLU H H 8.690 0.030 1 744 71 71 GLU HA H 4.371 0.030 1 745 71 71 GLU HB2 H 1.905 0.030 1 746 71 71 GLU HB3 H 1.905 0.030 1 747 71 71 GLU HG2 H 2.197 0.030 2 748 71 71 GLU HG3 H 2.126 0.030 2 749 71 71 GLU C C 175.354 0.300 1 750 71 71 GLU CA C 56.017 0.300 1 751 71 71 GLU CB C 31.316 0.300 1 752 71 71 GLU CG C 36.202 0.300 1 753 71 71 GLU N N 123.246 0.300 1 754 72 72 VAL H H 8.745 0.030 1 755 72 72 VAL HA H 4.501 0.030 1 756 72 72 VAL HB H 2.044 0.030 1 757 72 72 VAL HG1 H 0.608 0.030 1 758 72 72 VAL HG2 H 0.335 0.030 1 759 72 72 VAL C C 175.658 0.300 1 760 72 72 VAL CA C 59.475 0.300 1 761 72 72 VAL CB C 34.176 0.300 1 762 72 72 VAL CG1 C 22.144 0.300 2 763 72 72 VAL CG2 C 18.608 0.300 2 764 72 72 VAL N N 120.285 0.300 1 765 73 73 GLU H H 8.568 0.030 1 766 73 73 GLU HA H 3.936 0.030 1 767 73 73 GLU HB2 H 2.012 0.030 1 768 73 73 GLU HB3 H 2.012 0.030 1 769 73 73 GLU HG2 H 2.268 0.030 2 770 73 73 GLU C C 178.454 0.300 1 771 73 73 GLU CA C 58.826 0.300 1 772 73 73 GLU CB C 29.945 0.300 1 773 73 73 GLU CG C 36.271 0.300 1 774 73 73 GLU N N 123.624 0.300 1 775 74 74 ALA H H 8.519 0.030 1 776 74 74 ALA HA H 4.175 0.030 1 777 74 74 ALA HB H 1.668 0.030 1 778 74 74 ALA C C 177.400 0.300 1 779 74 74 ALA CA C 54.194 0.300 1 780 74 74 ALA CB C 20.126 0.300 1 781 74 74 ALA N N 116.902 0.300 1 782 75 75 VAL H H 6.947 0.030 1 783 75 75 VAL HA H 4.156 0.030 1 784 75 75 VAL HB H 1.545 0.030 1 785 75 75 VAL HG1 H 0.408 0.030 1 786 75 75 VAL HG2 H 0.784 0.030 1 787 75 75 VAL C C 172.640 0.300 1 788 75 75 VAL CA C 60.377 0.300 1 789 75 75 VAL CB C 34.787 0.300 1 790 75 75 VAL CG1 C 21.349 0.300 2 791 75 75 VAL CG2 C 20.528 0.300 2 792 75 75 VAL N N 112.808 0.300 1 793 76 76 LYS H H 8.302 0.030 1 794 76 76 LYS HA H 4.299 0.030 1 795 76 76 LYS HB2 H 1.621 0.030 2 796 76 76 LYS HB3 H 1.468 0.030 2 797 76 76 LYS HD2 H 1.624 0.030 2 798 76 76 LYS HD3 H 1.565 0.030 2 799 76 76 LYS HE2 H 2.919 0.030 2 800 76 76 LYS HG2 H 1.287 0.030 2 801 76 76 LYS HG3 H 1.248 0.030 2 802 76 76 LYS C C 175.415 0.300 1 803 76 76 LYS CA C 54.460 0.300 1 804 76 76 LYS CB C 32.613 0.300 1 805 76 76 LYS CD C 28.511 0.300 1 806 76 76 LYS CE C 42.193 0.300 1 807 76 76 LYS CG C 24.451 0.300 1 808 76 76 LYS N N 125.242 0.300 1 809 77 77 VAL H H 8.247 0.030 1 810 77 77 VAL HA H 3.761 0.030 1 811 77 77 VAL HB H 1.683 0.030 1 812 77 77 VAL HG1 H 0.489 0.030 1 813 77 77 VAL HG2 H 0.240 0.030 1 814 77 77 VAL C C 174.850 0.300 1 815 77 77 VAL CA C 61.794 0.300 1 816 77 77 VAL CB C 33.256 0.300 1 817 77 77 VAL CG1 C 21.953 0.300 2 818 77 77 VAL CG2 C 20.539 0.300 2 819 77 77 VAL N N 123.908 0.300 1 820 78 78 HIS HA H 4.561 0.030 1 821 78 78 HIS HB2 H 3.051 0.030 2 822 78 78 HIS HB3 H 2.830 0.030 2 823 78 78 HIS HD2 H 6.834 0.030 1 824 78 78 HIS HE1 H 7.678 0.030 1 825 78 78 HIS C C 174.159 0.300 1 826 78 78 HIS CA C 55.846 0.300 1 827 78 78 HIS CB C 32.235 0.300 1 828 78 78 HIS CD2 C 120.008 0.300 1 829 78 78 HIS CE1 C 138.373 0.300 1 830 79 79 SER H H 7.057 0.030 1 831 79 79 SER HA H 4.183 0.030 1 832 79 79 SER HB2 H 3.600 0.030 1 833 79 79 SER HB3 H 3.600 0.030 1 834 79 79 SER C C 171.566 0.300 1 835 79 79 SER CA C 56.616 0.300 1 836 79 79 SER CB C 64.628 0.300 1 837 79 79 SER N N 113.191 0.300 1 838 80 80 PHE H H 8.646 0.030 1 839 80 80 PHE HA H 4.973 0.030 1 840 80 80 PHE HB2 H 3.019 0.030 2 841 80 80 PHE HB3 H 2.785 0.030 2 842 80 80 PHE HD1 H 6.974 0.030 1 843 80 80 PHE HD2 H 6.974 0.030 1 844 80 80 PHE HE1 H 7.139 0.030 1 845 80 80 PHE HE2 H 7.139 0.030 1 846 80 80 PHE HZ H 7.058 0.030 1 847 80 80 PHE C C 173.192 0.300 1 848 80 80 PHE CA C 54.418 0.300 1 849 80 80 PHE CB C 41.923 0.300 1 850 80 80 PHE CD1 C 131.792 0.300 1 851 80 80 PHE CD2 C 131.792 0.300 1 852 80 80 PHE CE1 C 131.110 0.300 1 853 80 80 PHE CE2 C 131.110 0.300 1 854 80 80 PHE CZ C 129.245 0.300 1 855 80 80 PHE N N 119.866 0.300 1 856 81 81 PRO HA H 5.132 0.030 1 857 81 81 PRO HB2 H 2.757 0.030 2 858 81 81 PRO HB3 H 1.610 0.030 2 859 81 81 PRO HD2 H 3.742 0.030 2 860 81 81 PRO HD3 H 3.398 0.030 2 861 81 81 PRO HG2 H 1.827 0.030 1 862 81 81 PRO HG3 H 1.827 0.030 1 863 81 81 PRO C C 176.914 0.300 1 864 81 81 PRO CA C 63.150 0.300 1 865 81 81 PRO CB C 34.307 0.300 1 866 81 81 PRO CD C 49.770 0.300 1 867 81 81 PRO CG C 24.483 0.300 1 868 82 82 THR H H 8.853 0.030 1 869 82 82 THR HA H 4.558 0.030 1 870 82 82 THR HB H 4.010 0.030 1 871 82 82 THR HG2 H 1.197 0.030 1 872 82 82 THR C C 171.749 0.300 1 873 82 82 THR CA C 63.546 0.300 1 874 82 82 THR CB C 72.120 0.300 1 875 82 82 THR CG2 C 21.808 0.300 1 876 82 82 THR N N 117.786 0.300 1 877 83 83 LEU H H 9.351 0.030 1 878 83 83 LEU HA H 5.460 0.030 1 879 83 83 LEU HB2 H 2.166 0.030 2 880 83 83 LEU HB3 H 1.249 0.030 2 881 83 83 LEU HD1 H 0.744 0.030 1 882 83 83 LEU HD2 H 0.228 0.030 1 883 83 83 LEU HG H 1.344 0.030 1 884 83 83 LEU C C 175.760 0.300 1 885 83 83 LEU CA C 53.634 0.300 1 886 83 83 LEU CB C 43.098 0.300 1 887 83 83 LEU CD1 C 26.034 0.300 2 888 83 83 LEU CD2 C 25.664 0.300 2 889 83 83 LEU CG C 27.816 0.300 1 890 83 83 LEU N N 130.717 0.300 1 891 84 84 LYS H H 8.920 0.030 1 892 84 84 LYS HA H 5.296 0.030 1 893 84 84 LYS HB2 H 1.957 0.030 2 894 84 84 LYS HB3 H 1.464 0.030 2 895 84 84 LYS HD2 H 1.652 0.030 2 896 84 84 LYS HD3 H 1.343 0.030 2 897 84 84 LYS HE2 H 2.734 0.030 2 898 84 84 LYS HE3 H 2.492 0.030 2 899 84 84 LYS HG2 H 1.676 0.030 2 900 84 84 LYS HG3 H 1.251 0.030 2 901 84 84 LYS C C 172.863 0.300 1 902 84 84 LYS CA C 54.457 0.300 1 903 84 84 LYS CB C 38.511 0.300 1 904 84 84 LYS CD C 29.384 0.300 1 905 84 84 LYS CE C 42.194 0.300 1 906 84 84 LYS CG C 26.050 0.300 1 907 84 84 LYS N N 120.803 0.300 1 908 85 85 PHE H H 9.750 0.030 1 909 85 85 PHE HA H 5.866 0.030 1 910 85 85 PHE HB2 H 3.171 0.030 2 911 85 85 PHE HB3 H 2.972 0.030 2 912 85 85 PHE HD1 H 6.823 0.030 1 913 85 85 PHE HD2 H 6.823 0.030 1 914 85 85 PHE HE1 H 6.775 0.030 1 915 85 85 PHE HE2 H 6.775 0.030 1 916 85 85 PHE HZ H 7.052 0.030 1 917 85 85 PHE C C 172.275 0.300 1 918 85 85 PHE CA C 54.932 0.300 1 919 85 85 PHE CB C 43.486 0.300 1 920 85 85 PHE CD1 C 130.835 0.300 1 921 85 85 PHE CD2 C 130.835 0.300 1 922 85 85 PHE CE1 C 130.786 0.300 1 923 85 85 PHE CE2 C 130.786 0.300 1 924 85 85 PHE CZ C 129.753 0.300 1 925 85 85 PHE N N 124.172 0.300 1 926 86 86 PHE H H 9.205 0.030 1 927 86 86 PHE HA H 5.102 0.030 1 928 86 86 PHE HB2 H 3.146 0.030 2 929 86 86 PHE HB3 H 2.817 0.030 2 930 86 86 PHE HD1 H 7.168 0.030 1 931 86 86 PHE HD2 H 7.168 0.030 1 932 86 86 PHE HE1 H 7.110 0.030 1 933 86 86 PHE HE2 H 7.110 0.030 1 934 86 86 PHE HZ H 6.845 0.030 1 935 86 86 PHE CA C 53.698 0.300 1 936 86 86 PHE CB C 39.208 0.300 1 937 86 86 PHE CD1 C 133.378 0.300 1 938 86 86 PHE CD2 C 133.378 0.300 1 939 86 86 PHE CE1 C 130.461 0.300 1 940 86 86 PHE CE2 C 130.461 0.300 1 941 86 86 PHE CZ C 128.966 0.300 1 942 86 86 PHE N N 127.609 0.300 1 943 87 87 PRO HA H 4.091 0.030 1 944 87 87 PRO HB2 H 2.167 0.030 2 945 87 87 PRO HB3 H 1.769 0.030 2 946 87 87 PRO HD2 H 3.815 0.030 2 947 87 87 PRO HD3 H 3.181 0.030 2 948 87 87 PRO HG2 H 1.770 0.030 1 949 87 87 PRO HG3 H 1.770 0.030 1 950 87 87 PRO C C 176.651 0.300 1 951 87 87 PRO CA C 62.059 0.300 1 952 87 87 PRO CB C 33.200 0.300 1 953 87 87 PRO CD C 50.595 0.300 1 954 87 87 PRO CG C 26.906 0.300 1 955 88 88 ALA H H 7.691 0.030 1 956 88 88 ALA HA H 3.885 0.030 1 957 88 88 ALA HB H 0.907 0.030 1 958 88 88 ALA CA C 52.214 0.300 1 959 88 88 ALA CB C 16.969 0.300 1 960 88 88 ALA N N 125.540 0.300 1 961 89 89 SER H H 7.895 0.030 1 962 89 89 SER HA H 4.661 0.030 1 963 89 89 SER HB2 H 3.885 0.030 2 964 89 89 SER HB3 H 3.710 0.030 2 965 89 89 SER CA C 56.951 0.300 1 966 89 89 SER CB C 64.873 0.300 1 967 90 90 ALA H H 8.959 0.030 1 968 90 90 ALA HA H 4.442 0.030 1 969 90 90 ALA HB H 1.412 0.030 1 970 90 90 ALA C C 177.644 0.300 1 971 90 90 ALA CA C 53.052 0.300 1 972 90 90 ALA CB C 18.806 0.300 1 973 91 91 ASP H H 8.205 0.030 1 974 91 91 ASP HA H 4.565 0.030 1 975 91 91 ASP HB2 H 2.639 0.030 2 976 91 91 ASP C C 175.901 0.300 1 977 91 91 ASP CA C 53.990 0.300 1 978 91 91 ASP CB C 41.271 0.300 1 979 91 91 ASP N N 117.377 0.300 1 980 92 92 ARG H H 8.253 0.030 1 981 92 92 ARG HA H 4.075 0.030 1 982 92 92 ARG HB2 H 1.435 0.030 2 983 92 92 ARG HB3 H 0.989 0.030 2 984 92 92 ARG HD2 H 2.838 0.030 1 985 92 92 ARG HD3 H 2.838 0.030 1 986 92 92 ARG HE H 6.925 0.030 1 987 92 92 ARG HG2 H 1.652 0.030 2 988 92 92 ARG HG3 H 1.516 0.030 2 989 92 92 ARG C C 175.152 0.300 1 990 92 92 ARG CA C 57.144 0.300 1 991 92 92 ARG CB C 27.506 0.300 1 992 92 92 ARG CD C 43.572 0.300 1 993 92 92 ARG CG C 27.514 0.300 1 994 92 92 ARG NE N 83.658 0.300 1 995 93 93 THR H H 7.556 0.030 1 996 93 93 THR HA H 4.133 0.030 1 997 93 93 THR HB H 3.887 0.030 1 998 93 93 THR HG2 H 1.157 0.030 1 999 93 93 THR C C 173.450 0.300 1 1000 93 93 THR CA C 63.841 0.300 1 1001 93 93 THR CB C 70.215 0.300 1 1002 93 93 THR CG2 C 22.103 0.300 1 1003 93 93 THR N N 116.266 0.300 1 1004 94 94 VAL H H 8.375 0.030 1 1005 94 94 VAL HA H 4.345 0.030 1 1006 94 94 VAL HB H 1.960 0.030 1 1007 94 94 VAL HG1 H 0.591 0.030 1 1008 94 94 VAL HG2 H 1.013 0.030 1 1009 94 94 VAL C C 175.152 0.300 1 1010 94 94 VAL CA C 61.363 0.300 1 1011 94 94 VAL CB C 34.387 0.300 1 1012 94 94 VAL CG1 C 21.307 0.300 2 1013 94 94 VAL CG2 C 21.672 0.300 2 1014 94 94 VAL N N 124.603 0.300 1 1015 95 95 ILE H H 9.458 0.030 1 1016 95 95 ILE HA H 4.457 0.030 1 1017 95 95 ILE HB H 2.131 0.030 1 1018 95 95 ILE HD1 H 0.961 0.030 1 1019 95 95 ILE HG12 H 1.518 0.030 2 1020 95 95 ILE HG13 H 1.214 0.030 2 1021 95 95 ILE HG2 H 1.228 0.030 1 1022 95 95 ILE C C 175.315 0.300 1 1023 95 95 ILE CA C 59.755 0.300 1 1024 95 95 ILE CB C 41.225 0.300 1 1025 95 95 ILE CD1 C 13.067 0.300 1 1026 95 95 ILE CG1 C 27.724 0.300 1 1027 95 95 ILE CG2 C 17.294 0.300 1 1028 95 95 ILE N N 129.380 0.300 1 1029 96 96 ASP H H 8.901 0.030 1 1030 96 96 ASP HA H 4.846 0.030 1 1031 96 96 ASP HB2 H 2.577 0.030 1 1032 96 96 ASP HB3 H 2.577 0.030 1 1033 96 96 ASP C C 175.152 0.300 1 1034 96 96 ASP CA C 54.932 0.300 1 1035 96 96 ASP CB C 41.499 0.300 1 1036 96 96 ASP N N 128.388 0.300 1 1037 97 97 TYR H H 8.135 0.030 1 1038 97 97 TYR HA H 4.278 0.030 1 1039 97 97 TYR HB2 H 3.022 0.030 2 1040 97 97 TYR HB3 H 2.316 0.030 2 1041 97 97 TYR HD1 H 6.703 0.030 1 1042 97 97 TYR HD2 H 6.703 0.030 1 1043 97 97 TYR HE1 H 6.414 0.030 1 1044 97 97 TYR HE2 H 6.414 0.030 1 1045 97 97 TYR C C 174.648 0.300 1 1046 97 97 TYR CA C 58.299 0.300 1 1047 97 97 TYR CB C 39.376 0.300 1 1048 97 97 TYR CD1 C 130.528 0.300 1 1049 97 97 TYR CD2 C 130.528 0.300 1 1050 97 97 TYR CE1 C 118.196 0.300 1 1051 97 97 TYR CE2 C 118.196 0.300 1 1052 97 97 TYR N N 121.425 0.300 1 1053 98 98 ASN H H 8.333 0.030 1 1054 98 98 ASN HA H 4.905 0.030 1 1055 98 98 ASN HB2 H 2.801 0.030 2 1056 98 98 ASN HB3 H 2.464 0.030 2 1057 98 98 ASN HD21 H 7.515 0.030 2 1058 98 98 ASN HD22 H 7.002 0.030 2 1059 98 98 ASN CA C 52.212 0.300 1 1060 98 98 ASN CB C 39.790 0.300 1 1061 98 98 ASN N N 127.800 0.300 1 1062 98 98 ASN ND2 N 113.382 0.300 1 1063 99 99 GLY H H 5.152 0.030 1 1064 99 99 GLY HA2 H 4.111 0.030 2 1065 99 99 GLY HA3 H 3.398 0.030 2 1066 99 99 GLY C C 173.106 0.300 1 1067 99 99 GLY CA C 44.171 0.300 1 1068 100 100 GLU H H 8.703 0.030 1 1069 100 100 GLU HA H 4.167 0.030 1 1070 100 100 GLU HB2 H 1.962 0.030 2 1071 100 100 GLU HB3 H 1.830 0.030 2 1072 100 100 GLU HG2 H 2.284 0.030 2 1073 100 100 GLU HG3 H 2.247 0.030 2 1074 100 100 GLU C C 178.818 0.300 1 1075 100 100 GLU CA C 56.706 0.300 1 1076 100 100 GLU CB C 30.451 0.300 1 1077 100 100 GLU CG C 36.271 0.300 1 1078 100 100 GLU N N 118.432 0.300 1 1079 101 101 ARG H H 9.348 0.030 1 1080 101 101 ARG HA H 4.199 0.030 1 1081 101 101 ARG HB2 H 1.883 0.030 1 1082 101 101 ARG HB3 H 1.883 0.030 1 1083 101 101 ARG HD2 H 3.329 0.030 2 1084 101 101 ARG HD3 H 3.257 0.030 2 1085 101 101 ARG HG2 H 1.981 0.030 2 1086 101 101 ARG HG3 H 1.601 0.030 2 1087 101 101 ARG C C 173.936 0.300 1 1088 101 101 ARG CA C 55.514 0.300 1 1089 101 101 ARG CB C 27.869 0.300 1 1090 101 101 ARG CD C 44.445 0.300 1 1091 101 101 ARG CG C 28.445 0.300 1 1092 101 101 ARG N N 129.910 0.300 1 1093 102 102 THR H H 6.840 0.030 1 1094 102 102 THR HA H 4.361 0.030 1 1095 102 102 THR HB H 4.386 0.030 1 1096 102 102 THR HG2 H 1.049 0.030 1 1097 102 102 THR C C 172.539 0.300 1 1098 102 102 THR CA C 57.370 0.300 1 1099 102 102 THR CB C 71.911 0.300 1 1100 102 102 THR CG2 C 21.572 0.300 1 1101 102 102 THR N N 108.375 0.300 1 1102 103 103 LEU H H 9.017 0.030 1 1103 103 103 LEU HA H 4.036 0.030 1 1104 103 103 LEU HB2 H 1.835 0.030 2 1105 103 103 LEU HB3 H 1.597 0.030 2 1106 103 103 LEU HD1 H 0.990 0.030 1 1107 103 103 LEU HD2 H 0.945 0.030 1 1108 103 103 LEU HG H 1.676 0.030 1 1109 103 103 LEU C C 178.332 0.300 1 1110 103 103 LEU CA C 58.938 0.300 1 1111 103 103 LEU CB C 41.556 0.300 1 1112 103 103 LEU CD1 C 23.967 0.300 2 1113 103 103 LEU CD2 C 25.527 0.300 2 1114 103 103 LEU CG C 27.180 0.300 1 1115 103 103 LEU N N 122.579 0.300 1 1116 104 104 ASP H H 8.331 0.030 1 1117 104 104 ASP HA H 4.323 0.030 1 1118 104 104 ASP HB2 H 2.493 0.030 1 1119 104 104 ASP HB3 H 2.493 0.030 1 1120 104 104 ASP C C 178.697 0.300 1 1121 104 104 ASP CA C 57.557 0.300 1 1122 104 104 ASP CB C 41.072 0.300 1 1123 104 104 ASP N N 115.420 0.300 1 1124 105 105 GLY H H 8.225 0.030 1 1125 105 105 GLY HA2 H 3.767 0.030 2 1126 105 105 GLY HA3 H 3.560 0.030 2 1127 105 105 GLY C C 177.259 0.300 1 1128 105 105 GLY CA C 47.117 0.300 1 1129 105 105 GLY N N 109.791 0.300 1 1130 106 106 PHE H H 8.568 0.030 1 1131 106 106 PHE HA H 4.532 0.030 1 1132 106 106 PHE HB2 H 3.288 0.030 2 1133 106 106 PHE HB3 H 3.189 0.030 2 1134 106 106 PHE HD1 H 6.799 0.030 1 1135 106 106 PHE HD2 H 6.799 0.030 1 1136 106 106 PHE HE1 H 7.044 0.030 1 1137 106 106 PHE HE2 H 7.044 0.030 1 1138 106 106 PHE HZ H 6.927 0.030 1 1139 106 106 PHE C C 178.287 0.300 1 1140 106 106 PHE CA C 58.426 0.300 1 1141 106 106 PHE CB C 39.833 0.300 1 1142 106 106 PHE CD1 C 131.409 0.300 1 1143 106 106 PHE CD2 C 131.409 0.300 1 1144 106 106 PHE CE1 C 130.432 0.300 1 1145 106 106 PHE CE2 C 130.432 0.300 1 1146 106 106 PHE CZ C 127.833 0.300 1 1147 106 106 PHE N N 121.479 0.300 1 1148 107 107 LYS H H 8.722 0.030 1 1149 107 107 LYS HA H 4.193 0.030 1 1150 107 107 LYS HB2 H 1.979 0.030 2 1151 107 107 LYS HB3 H 1.906 0.030 2 1152 107 107 LYS HD2 H 1.675 0.030 1 1153 107 107 LYS HD3 H 1.675 0.030 1 1154 107 107 LYS HE2 H 2.945 0.030 2 1155 107 107 LYS HE3 H 2.829 0.030 2 1156 107 107 LYS HG2 H 1.911 0.030 2 1157 107 107 LYS HG3 H 1.625 0.030 2 1158 107 107 LYS C C 178.332 0.300 1 1159 107 107 LYS CA C 60.655 0.300 1 1160 107 107 LYS CB C 32.801 0.300 1 1161 107 107 LYS CD C 30.024 0.300 1 1162 107 107 LYS CE C 41.628 0.300 1 1163 107 107 LYS CG C 25.446 0.300 1 1164 107 107 LYS N N 118.476 0.300 1 1165 108 108 LYS H H 8.090 0.030 1 1166 108 108 LYS HA H 3.985 0.030 1 1167 108 108 LYS HB2 H 1.951 0.030 2 1168 108 108 LYS HD2 H 1.678 0.030 2 1169 108 108 LYS HE2 H 2.978 0.030 2 1170 108 108 LYS HG2 H 1.600 0.030 2 1171 108 108 LYS HG3 H 1.495 0.030 2 1172 108 108 LYS C C 179.811 0.300 1 1173 108 108 LYS CA C 59.593 0.300 1 1174 108 108 LYS CB C 32.368 0.300 1 1175 108 108 LYS CD C 29.183 0.300 1 1176 108 108 LYS CE C 42.194 0.300 1 1177 108 108 LYS CG C 25.446 0.300 1 1178 108 108 LYS N N 118.162 0.300 1 1179 109 109 PHE H H 7.875 0.030 1 1180 109 109 PHE HA H 4.296 0.030 1 1181 109 109 PHE HB2 H 3.459 0.030 2 1182 109 109 PHE HB3 H 3.229 0.030 2 1183 109 109 PHE HD1 H 6.697 0.030 1 1184 109 109 PHE HD2 H 6.697 0.030 1 1185 109 109 PHE HE1 H 6.443 0.030 1 1186 109 109 PHE HE2 H 6.443 0.030 1 1187 109 109 PHE HZ H 6.765 0.030 1 1188 109 109 PHE C C 177.502 0.300 1 1189 109 109 PHE CA C 60.655 0.300 1 1190 109 109 PHE CB C 40.335 0.300 1 1191 109 109 PHE CD1 C 132.294 0.300 1 1192 109 109 PHE CD2 C 132.294 0.300 1 1193 109 109 PHE CE1 C 131.339 0.300 1 1194 109 109 PHE CE2 C 131.339 0.300 1 1195 109 109 PHE CZ C 128.364 0.300 1 1196 109 109 PHE N N 120.142 0.300 1 1197 110 110 LEU H H 8.389 0.030 1 1198 110 110 LEU HA H 3.179 0.030 1 1199 110 110 LEU HB2 H 1.875 0.030 2 1200 110 110 LEU HB3 H 0.865 0.030 2 1201 110 110 LEU HD1 H 0.401 0.030 1 1202 110 110 LEU HD2 H 0.050 0.030 1 1203 110 110 LEU HG H 1.498 0.030 1 1204 110 110 LEU C C 180.419 0.300 1 1205 110 110 LEU CA C 57.587 0.300 1 1206 110 110 LEU CB C 41.729 0.300 1 1207 110 110 LEU CD1 C 27.190 0.300 2 1208 110 110 LEU CD2 C 22.520 0.300 2 1209 110 110 LEU CG C 26.606 0.300 1 1210 110 110 LEU N N 120.884 0.300 1 1211 111 111 GLU H H 8.727 0.030 1 1212 111 111 GLU HA H 4.050 0.030 1 1213 111 111 GLU HB2 H 2.146 0.030 2 1214 111 111 GLU HB3 H 2.003 0.030 2 1215 111 111 GLU HG2 H 2.489 0.030 2 1216 111 111 GLU HG3 H 2.442 0.030 2 1217 111 111 GLU C C 177.806 0.300 1 1218 111 111 GLU CA C 58.201 0.300 1 1219 111 111 GLU CB C 29.192 0.300 1 1220 111 111 GLU CG C 36.546 0.300 1 1221 111 111 GLU N N 118.248 0.300 1 1222 112 112 SER H H 7.427 0.030 1 1223 112 112 SER HA H 4.518 0.030 1 1224 112 112 SER HB2 H 4.072 0.030 2 1225 112 112 SER HB3 H 3.944 0.030 2 1226 112 112 SER C C 175.456 0.300 1 1227 112 112 SER CA C 58.442 0.300 1 1228 112 112 SER CB C 64.389 0.300 1 1229 112 112 SER N N 111.919 0.300 1 1230 113 113 GLY H H 7.833 0.030 1 1231 113 113 GLY HA2 H 3.937 0.030 2 1232 113 113 GLY HA3 H 3.692 0.030 2 1233 113 113 GLY C C 174.808 0.300 1 1234 113 113 GLY CA C 45.989 0.300 1 1235 113 113 GLY N N 110.979 0.300 1 1236 114 114 GLY H H 7.906 0.030 1 1237 114 114 GLY HA2 H 3.326 0.030 2 1238 114 114 GLY HA3 H 2.104 0.030 2 1239 114 114 GLY C C 173.552 0.300 1 1240 114 114 GLY CA C 45.049 0.300 1 1241 114 114 GLY N N 107.049 0.300 1 1242 115 115 GLN H H 7.285 0.030 1 1243 115 115 GLN HA H 4.358 0.030 1 1244 115 115 GLN HB2 H 2.133 0.030 2 1245 115 115 GLN HB3 H 1.929 0.030 2 1246 115 115 GLN HE21 H 7.458 0.030 2 1247 115 115 GLN HE22 H 6.844 0.030 2 1248 115 115 GLN HG2 H 2.341 0.030 2 1249 115 115 GLN HG3 H 2.252 0.030 2 1250 115 115 GLN C C 175.841 0.300 1 1251 115 115 GLN CA C 55.403 0.300 1 1252 115 115 GLN CB C 29.704 0.300 1 1253 115 115 GLN CG C 33.788 0.300 1 1254 115 115 GLN N N 117.934 0.300 1 1255 115 115 GLN NE2 N 112.327 0.300 1 1256 116 116 SER H H 8.393 0.030 1 1257 116 116 SER HA H 4.534 0.030 1 1258 116 116 SER HB2 H 3.880 0.030 1 1259 116 116 SER HB3 H 3.880 0.030 1 1260 116 116 SER C C 174.605 0.300 1 1261 116 116 SER CA C 58.383 0.300 1 1262 116 116 SER CB C 64.034 0.300 1 1263 116 116 SER N N 116.788 0.300 1 1264 117 117 GLY H H 8.290 0.030 1 1265 117 117 GLY HA2 H 4.197 0.030 2 1266 117 117 GLY HA3 H 4.074 0.030 2 1267 117 117 GLY C C 171.756 0.300 1 1268 117 117 GLY CA C 44.721 0.300 1 1269 117 117 GLY N N 110.802 0.300 1 1270 118 118 PRO HA H 4.467 0.030 1 1271 118 118 PRO HB2 H 2.276 0.030 2 1272 118 118 PRO HB3 H 1.956 0.030 2 1273 118 118 PRO HD2 H 3.607 0.030 1 1274 118 118 PRO HD3 H 3.607 0.030 1 1275 118 118 PRO HG2 H 1.991 0.030 1 1276 118 118 PRO HG3 H 1.991 0.030 1 1277 118 118 PRO C C 177.380 0.300 1 1278 118 118 PRO CA C 63.192 0.300 1 1279 118 118 PRO CB C 32.245 0.300 1 1280 118 118 PRO CD C 49.770 0.300 1 1281 118 118 PRO CG C 27.142 0.300 1 1282 119 119 SER H H 8.546 0.030 1 1283 119 119 SER HA H 4.491 0.030 1 1284 119 119 SER HB2 H 3.883 0.030 2 1285 119 119 SER C C 174.706 0.300 1 1286 119 119 SER CA C 58.442 0.300 1 1287 119 119 SER CB C 63.828 0.300 1 1288 119 119 SER N N 116.449 0.300 1 1289 120 120 SER H H 8.355 0.030 1 1290 120 120 SER HA H 4.470 0.030 1 1291 120 120 SER HB2 H 3.894 0.030 2 1292 120 120 SER C C 173.957 0.300 1 1293 120 120 SER CA C 58.354 0.300 1 1294 120 120 SER CB C 64.102 0.300 1 1295 120 120 SER N N 117.902 0.300 1 1296 121 121 GLY H H 8.060 0.030 1 1297 121 121 GLY HA2 H 3.753 0.030 2 1298 121 121 GLY C C 179.056 0.300 1 1299 121 121 GLY CA C 46.224 0.300 1 1300 121 121 GLY N N 116.890 0.300 1 stop_ save_