data_11116 ####################### # 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 A6 ; _BMRB_accession_number 11116 _BMRB_flat_file_name bmr11116.str _Entry_type original _Submission_date 2010-03-31 _Accession_date 2010-03-31 _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" 703 "13C chemical shifts" 550 "15N chemical shifts" 123 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-04-01 original author . stop_ _Original_release_date 2011-04-01 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 A6 ; _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 A6' _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 133 _Mol_residue_sequence ; GSSGSSGDVIELTDDSFDKN VLDSEDVWMVEFYAPWCGHC KNLEPEWAAAASEVKEQTKG KVKLAAVDATVNQVLASRYG IRGFPTIKIFQKGESPVDYD GGRTRSDIVSRALDLFSDNA PPPELLESGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ASP 9 VAL 10 ILE 11 GLU 12 LEU 13 THR 14 ASP 15 ASP 16 SER 17 PHE 18 ASP 19 LYS 20 ASN 21 VAL 22 LEU 23 ASP 24 SER 25 GLU 26 ASP 27 VAL 28 TRP 29 MET 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 ASN 43 LEU 44 GLU 45 PRO 46 GLU 47 TRP 48 ALA 49 ALA 50 ALA 51 ALA 52 SER 53 GLU 54 VAL 55 LYS 56 GLU 57 GLN 58 THR 59 LYS 60 GLY 61 LYS 62 VAL 63 LYS 64 LEU 65 ALA 66 ALA 67 VAL 68 ASP 69 ALA 70 THR 71 VAL 72 ASN 73 GLN 74 VAL 75 LEU 76 ALA 77 SER 78 ARG 79 TYR 80 GLY 81 ILE 82 ARG 83 GLY 84 PHE 85 PRO 86 THR 87 ILE 88 LYS 89 ILE 90 PHE 91 GLN 92 LYS 93 GLY 94 GLU 95 SER 96 PRO 97 VAL 98 ASP 99 TYR 100 ASP 101 GLY 102 GLY 103 ARG 104 THR 105 ARG 106 SER 107 ASP 108 ILE 109 VAL 110 SER 111 ARG 112 ALA 113 LEU 114 ASP 115 LEU 116 PHE 117 SER 118 ASP 119 ASN 120 ALA 121 PRO 122 PRO 123 PRO 124 GLU 125 LEU 126 LEU 127 GLU 128 SER 129 GLY 130 PRO 131 SER 132 SER 133 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-20 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 1X5D "The Solution Structure Of The Second Thioredoxin-Like Domain Of Human Protein Disulfide-Isomerase A6" 100.00 133 100.00 100.00 6.26e-91 PDB 4GWR "Crystal Structure Of The Second Catalytic Domain Of Protein Disulfide Isomerase P5" 85.71 123 100.00 100.00 6.86e-78 GB EAX00949 "protein disulfide isomerase family A, member 6, isoform CRA_a [Homo sapiens]" 74.44 259 100.00 100.00 5.71e-64 REF XP_007080745 "PREDICTED: protein disulfide-isomerase A6 [Panthera tigris altaica]" 74.44 259 98.99 100.00 9.91e-64 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . P040628-10 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.1mM 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 1.1 mM '[U-13C; U-15N]' 'd-Tris HCl' 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 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 0.9049 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 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 '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 6 6 SER HA H 4.522 0.030 1 2 6 6 SER HB2 H 3.888 0.030 2 3 6 6 SER C C 175.004 0.300 1 4 6 6 SER CA C 58.469 0.300 1 5 6 6 SER CB C 63.688 0.300 1 6 7 7 GLY H H 8.314 0.030 1 7 7 7 GLY HA2 H 3.951 0.030 1 8 7 7 GLY HA3 H 3.951 0.030 1 9 7 7 GLY C C 174.252 0.300 1 10 7 7 GLY CA C 45.701 0.300 1 11 7 7 GLY N N 110.734 0.300 1 12 8 8 ASP H H 8.476 0.030 1 13 8 8 ASP HA H 4.710 0.030 1 14 8 8 ASP HB2 H 2.516 0.030 2 15 8 8 ASP HB3 H 2.208 0.030 2 16 8 8 ASP C C 175.717 0.300 1 17 8 8 ASP CA C 55.402 0.300 1 18 8 8 ASP CB C 41.931 0.300 1 19 8 8 ASP N N 118.810 0.300 1 20 9 9 VAL H H 7.839 0.030 1 21 9 9 VAL HA H 3.647 0.030 1 22 9 9 VAL HB H 2.133 0.030 1 23 9 9 VAL HG1 H 0.920 0.030 1 24 9 9 VAL HG2 H 0.918 0.030 1 25 9 9 VAL C C 175.737 0.300 1 26 9 9 VAL CA C 63.064 0.300 1 27 9 9 VAL CB C 32.369 0.300 1 28 9 9 VAL CG1 C 23.058 0.300 2 29 9 9 VAL CG2 C 22.255 0.300 2 30 9 9 VAL N N 121.454 0.300 1 31 10 10 ILE H H 8.061 0.030 1 32 10 10 ILE HA H 4.090 0.030 1 33 10 10 ILE HB H 1.890 0.030 1 34 10 10 ILE HD1 H 0.846 0.030 1 35 10 10 ILE HG12 H 1.686 0.030 2 36 10 10 ILE HG13 H 1.174 0.030 2 37 10 10 ILE HG2 H 0.979 0.030 1 38 10 10 ILE C C 174.494 0.300 1 39 10 10 ILE CA C 61.320 0.300 1 40 10 10 ILE CB C 39.621 0.300 1 41 10 10 ILE CD1 C 14.167 0.300 1 42 10 10 ILE CG1 C 28.044 0.300 1 43 10 10 ILE CG2 C 17.334 0.300 1 44 10 10 ILE N N 130.552 0.300 1 45 11 11 GLU H H 8.787 0.030 1 46 11 11 GLU HA H 4.886 0.030 1 47 11 11 GLU HB2 H 2.059 0.030 2 48 11 11 GLU HB3 H 2.012 0.030 2 49 11 11 GLU HG2 H 2.269 0.030 2 50 11 11 GLU HG3 H 2.149 0.030 2 51 11 11 GLU C C 176.566 0.300 1 52 11 11 GLU CA C 55.941 0.300 1 53 11 11 GLU CB C 29.710 0.300 1 54 11 11 GLU CG C 34.993 0.300 1 55 11 11 GLU N N 131.570 0.300 1 56 12 12 LEU H H 8.853 0.030 1 57 12 12 LEU HA H 4.742 0.030 1 58 12 12 LEU HB2 H 1.652 0.030 2 59 12 12 LEU HB3 H 1.195 0.030 2 60 12 12 LEU HD1 H 0.278 0.030 1 61 12 12 LEU HD2 H 0.640 0.030 1 62 12 12 LEU HG H 1.565 0.030 1 63 12 12 LEU C C 174.807 0.300 1 64 12 12 LEU CA C 53.314 0.300 1 65 12 12 LEU CB C 46.297 0.300 1 66 12 12 LEU CD1 C 27.989 0.300 2 67 12 12 LEU CD2 C 23.481 0.300 2 68 12 12 LEU CG C 26.392 0.300 1 69 12 12 LEU N N 127.017 0.300 1 70 13 13 THR H H 7.735 0.030 1 71 13 13 THR HA H 4.674 0.030 1 72 13 13 THR HG2 H 1.215 0.030 1 73 13 13 THR C C 175.020 0.300 1 74 13 13 THR CA C 58.825 0.300 1 75 13 13 THR CB C 73.589 0.300 1 76 13 13 THR CG2 C 21.447 0.300 1 77 13 13 THR N N 108.307 0.300 1 78 14 14 ASP H H 8.955 0.030 1 79 14 14 ASP HA H 4.328 0.030 1 80 14 14 ASP HB2 H 2.732 0.030 2 81 14 14 ASP HB3 H 2.552 0.030 2 82 14 14 ASP C C 178.497 0.300 1 83 14 14 ASP CA C 58.080 0.300 1 84 14 14 ASP CB C 41.646 0.300 1 85 14 14 ASP N N 121.422 0.300 1 86 15 15 ASP H H 7.989 0.030 1 87 15 15 ASP HA H 4.709 0.030 1 88 15 15 ASP HB2 H 2.624 0.030 2 89 15 15 ASP HB3 H 2.563 0.030 2 90 15 15 ASP C C 176.920 0.300 1 91 15 15 ASP CA C 55.983 0.300 1 92 15 15 ASP CB C 42.176 0.300 1 93 15 15 ASP N N 115.494 0.300 1 94 16 16 SER H H 7.909 0.030 1 95 16 16 SER HA H 4.662 0.030 1 96 16 16 SER HB2 H 3.967 0.030 2 97 16 16 SER HB3 H 3.777 0.030 2 98 16 16 SER C C 176.283 0.300 1 99 16 16 SER CA C 57.977 0.300 1 100 16 16 SER CB C 65.537 0.300 1 101 16 16 SER N N 114.085 0.300 1 102 17 17 PHE H H 8.616 0.030 1 103 17 17 PHE HA H 3.756 0.030 1 104 17 17 PHE HB2 H 3.127 0.030 2 105 17 17 PHE HB3 H 3.101 0.030 2 106 17 17 PHE HD1 H 7.012 0.030 1 107 17 17 PHE HD2 H 7.012 0.030 1 108 17 17 PHE HE1 H 6.744 0.030 1 109 17 17 PHE HE2 H 6.744 0.030 1 110 17 17 PHE HZ H 5.905 0.030 1 111 17 17 PHE C C 176.879 0.300 1 112 17 17 PHE CA C 63.318 0.300 1 113 17 17 PHE CB C 41.406 0.300 1 114 17 17 PHE CD1 C 132.966 0.300 1 115 17 17 PHE CD2 C 132.966 0.300 1 116 17 17 PHE CE1 C 130.046 0.300 1 117 17 17 PHE CE2 C 130.046 0.300 1 118 17 17 PHE CZ C 130.004 0.300 1 119 17 17 PHE N N 126.011 0.300 1 120 18 18 ASP H H 9.052 0.030 1 121 18 18 ASP HA H 4.138 0.030 1 122 18 18 ASP HB2 H 2.666 0.030 2 123 18 18 ASP HB3 H 2.600 0.030 2 124 18 18 ASP C C 178.699 0.300 1 125 18 18 ASP CA C 58.726 0.300 1 126 18 18 ASP CB C 39.181 0.300 1 127 18 18 ASP N N 120.961 0.300 1 128 19 19 LYS H H 8.221 0.030 1 129 19 19 LYS HA H 4.055 0.030 1 130 19 19 LYS HB2 H 1.802 0.030 2 131 19 19 LYS HB3 H 1.724 0.030 2 132 19 19 LYS HD2 H 1.655 0.030 2 133 19 19 LYS HE2 H 2.955 0.030 1 134 19 19 LYS HE3 H 2.955 0.030 1 135 19 19 LYS HG2 H 1.438 0.030 2 136 19 19 LYS HG3 H 1.370 0.030 2 137 19 19 LYS C C 176.798 0.300 1 138 19 19 LYS CA C 57.766 0.300 1 139 19 19 LYS CB C 31.894 0.300 1 140 19 19 LYS CD C 29.141 0.300 1 141 19 19 LYS CE C 42.044 0.300 1 142 19 19 LYS CG C 24.447 0.300 1 143 19 19 LYS N N 117.046 0.300 1 144 20 20 ASN H H 6.991 0.030 1 145 20 20 ASN HA H 4.446 0.030 1 146 20 20 ASN HB2 H 2.069 0.030 1 147 20 20 ASN HB3 H 2.069 0.030 1 148 20 20 ASN HD21 H 7.717 0.030 2 149 20 20 ASN HD22 H 7.359 0.030 2 150 20 20 ASN C C 173.646 0.300 1 151 20 20 ASN CA C 56.022 0.300 1 152 20 20 ASN CB C 41.304 0.300 1 153 20 20 ASN N N 115.228 0.300 1 154 20 20 ASN ND2 N 115.547 0.300 1 155 21 21 VAL H H 7.607 0.030 1 156 21 21 VAL HA H 2.210 0.030 1 157 21 21 VAL HB H 0.146 0.030 1 158 21 21 VAL HG1 H -0.390 0.030 1 159 21 21 VAL HG2 H -1.461 0.030 1 160 21 21 VAL C C 177.465 0.300 1 161 21 21 VAL CA C 64.156 0.300 1 162 21 21 VAL CB C 32.573 0.300 1 163 21 21 VAL CG1 C 20.416 0.300 2 164 21 21 VAL CG2 C 20.402 0.300 2 165 21 21 VAL N N 114.766 0.300 1 166 22 22 LEU H H 6.970 0.030 1 167 22 22 LEU HA H 4.054 0.030 1 168 22 22 LEU HB2 H 1.877 0.030 2 169 22 22 LEU HB3 H 1.500 0.030 2 170 22 22 LEU HD1 H 0.962 0.030 1 171 22 22 LEU HD2 H 0.929 0.030 1 172 22 22 LEU HG H 1.647 0.030 1 173 22 22 LEU C C 178.244 0.300 1 174 22 22 LEU CA C 57.084 0.300 1 175 22 22 LEU CB C 40.190 0.300 1 176 22 22 LEU CD1 C 25.460 0.300 2 177 22 22 LEU CD2 C 22.208 0.300 2 178 22 22 LEU CG C 27.554 0.300 1 179 22 22 LEU N N 115.882 0.300 1 180 23 23 ASP H H 8.113 0.030 1 181 23 23 ASP HA H 4.662 0.030 1 182 23 23 ASP HB2 H 2.853 0.030 2 183 23 23 ASP HB3 H 2.536 0.030 2 184 23 23 ASP C C 174.949 0.300 1 185 23 23 ASP CA C 54.044 0.300 1 186 23 23 ASP CB C 40.259 0.300 1 187 23 23 ASP N N 118.397 0.300 1 188 24 24 SER H H 7.108 0.030 1 189 24 24 SER HA H 4.490 0.030 1 190 24 24 SER HB2 H 4.318 0.030 2 191 24 24 SER HB3 H 3.946 0.030 2 192 24 24 SER C C 175.657 0.300 1 193 24 24 SER CA C 57.684 0.300 1 194 24 24 SER CB C 65.425 0.300 1 195 24 24 SER N N 112.125 0.300 1 196 25 25 GLU H H 8.954 0.030 1 197 25 25 GLU HA H 4.469 0.030 1 198 25 25 GLU HB2 H 2.302 0.030 2 199 25 25 GLU HB3 H 1.911 0.030 2 200 25 25 GLU HG2 H 2.394 0.030 2 201 25 25 GLU HG3 H 2.300 0.030 2 202 25 25 GLU C C 176.718 0.300 1 203 25 25 GLU CA C 56.656 0.300 1 204 25 25 GLU CB C 30.007 0.300 1 205 25 25 GLU CG C 36.399 0.300 1 206 25 25 GLU N N 124.142 0.300 1 207 26 26 ASP H H 8.340 0.030 1 208 26 26 ASP HA H 4.957 0.030 1 209 26 26 ASP HB2 H 2.449 0.030 2 210 26 26 ASP HB3 H 2.129 0.030 2 211 26 26 ASP C C 174.980 0.300 1 212 26 26 ASP CA C 53.912 0.300 1 213 26 26 ASP CB C 42.159 0.300 1 214 26 26 ASP N N 120.957 0.300 1 215 27 27 VAL H H 8.260 0.030 1 216 27 27 VAL HA H 4.545 0.030 1 217 27 27 VAL HB H 2.076 0.030 1 218 27 27 VAL HG1 H 0.976 0.030 1 219 27 27 VAL HG2 H 1.119 0.030 1 220 27 27 VAL C C 174.959 0.300 1 221 27 27 VAL CA C 62.299 0.300 1 222 27 27 VAL CB C 33.190 0.300 1 223 27 27 VAL CG1 C 22.388 0.300 2 224 27 27 VAL CG2 C 21.901 0.300 2 225 27 27 VAL N N 121.295 0.300 1 226 28 28 TRP H H 8.859 0.030 1 227 28 28 TRP HA H 5.282 0.030 1 228 28 28 TRP HB2 H 2.935 0.030 2 229 28 28 TRP HB3 H 2.785 0.030 2 230 28 28 TRP HD1 H 7.227 0.030 1 231 28 28 TRP HE1 H 9.631 0.030 1 232 28 28 TRP HE3 H 6.902 0.030 1 233 28 28 TRP HH2 H 7.003 0.030 1 234 28 28 TRP HZ2 H 7.355 0.030 1 235 28 28 TRP HZ3 H 6.605 0.030 1 236 28 28 TRP C C 175.849 0.300 1 237 28 28 TRP CA C 55.773 0.300 1 238 28 28 TRP CB C 31.178 0.300 1 239 28 28 TRP CD1 C 127.050 0.300 1 240 28 28 TRP CE3 C 118.807 0.300 1 241 28 28 TRP CH2 C 123.219 0.300 1 242 28 28 TRP CZ2 C 115.933 0.300 1 243 28 28 TRP CZ3 C 120.970 0.300 1 244 28 28 TRP N N 125.260 0.300 1 245 28 28 TRP NE1 N 128.901 0.300 1 246 29 29 MET H H 9.350 0.030 1 247 29 29 MET HA H 5.288 0.030 1 248 29 29 MET HB2 H 2.087 0.030 2 249 29 29 MET HB3 H 2.022 0.030 2 250 29 29 MET HE H 1.638 0.030 1 251 29 29 MET HG2 H 2.261 0.030 1 252 29 29 MET HG3 H 2.261 0.030 1 253 29 29 MET C C 174.626 0.300 1 254 29 29 MET CA C 55.303 0.300 1 255 29 29 MET CB C 34.935 0.300 1 256 29 29 MET CE C 15.665 0.300 1 257 29 29 MET CG C 31.936 0.300 1 258 29 29 MET N N 122.595 0.300 1 259 30 30 VAL H H 9.856 0.030 1 260 30 30 VAL HA H 4.570 0.030 1 261 30 30 VAL HB H 2.242 0.030 1 262 30 30 VAL HG1 H 0.266 0.030 1 263 30 30 VAL HG2 H 0.980 0.030 1 264 30 30 VAL C C 173.473 0.300 1 265 30 30 VAL CA C 61.535 0.300 1 266 30 30 VAL CB C 34.830 0.300 1 267 30 30 VAL CG1 C 22.208 0.300 2 268 30 30 VAL CG2 C 21.352 0.300 2 269 30 30 VAL N N 123.928 0.300 1 270 31 31 GLU H H 8.605 0.030 1 271 31 31 GLU HA H 4.377 0.030 1 272 31 31 GLU HB2 H 1.790 0.030 2 273 31 31 GLU HB3 H 0.101 0.030 2 274 31 31 GLU HG2 H 1.492 0.030 1 275 31 31 GLU HG3 H 1.492 0.030 1 276 31 31 GLU C C 173.937 0.300 1 277 31 31 GLU CA C 54.632 0.300 1 278 31 31 GLU CB C 26.342 0.300 1 279 31 31 GLU CG C 30.811 0.300 1 280 31 31 GLU N N 128.552 0.300 1 281 32 32 PHE H H 9.899 0.030 1 282 32 32 PHE HA H 5.524 0.030 1 283 32 32 PHE HB2 H 3.419 0.030 2 284 32 32 PHE HB3 H 2.733 0.030 2 285 32 32 PHE HD1 H 7.191 0.030 1 286 32 32 PHE HD2 H 7.191 0.030 1 287 32 32 PHE HE1 H 6.986 0.030 1 288 32 32 PHE HE2 H 6.986 0.030 1 289 32 32 PHE HZ H 6.858 0.030 1 290 32 32 PHE C C 175.169 0.300 1 291 32 32 PHE CA C 57.175 0.300 1 292 32 32 PHE CB C 39.766 0.300 1 293 32 32 PHE CD1 C 132.578 0.300 1 294 32 32 PHE CD2 C 132.578 0.300 1 295 32 32 PHE CE1 C 129.754 0.300 1 296 32 32 PHE CE2 C 129.754 0.300 1 297 32 32 PHE CZ C 128.636 0.300 1 298 32 32 PHE N N 129.440 0.300 1 299 33 33 TYR H H 8.929 0.030 1 300 33 33 TYR HA H 5.346 0.030 1 301 33 33 TYR HB2 H 2.734 0.030 2 302 33 33 TYR HB3 H 2.526 0.030 2 303 33 33 TYR HD1 H 6.439 0.030 1 304 33 33 TYR HD2 H 6.439 0.030 1 305 33 33 TYR HE1 H 6.514 0.030 1 306 33 33 TYR HE2 H 6.514 0.030 1 307 33 33 TYR C C 171.199 0.300 1 308 33 33 TYR CA C 55.081 0.300 1 309 33 33 TYR CB C 43.090 0.300 1 310 33 33 TYR CD1 C 132.816 0.300 1 311 33 33 TYR CD2 C 132.816 0.300 1 312 33 33 TYR CE1 C 117.808 0.300 1 313 33 33 TYR CE2 C 117.808 0.300 1 314 33 33 TYR N N 120.678 0.300 1 315 34 34 ALA H H 7.274 0.030 1 316 34 34 ALA HA H 4.308 0.030 1 317 34 34 ALA HB H -0.790 0.030 1 318 34 34 ALA C C 176.834 0.300 1 319 34 34 ALA CA C 47.824 0.300 1 320 34 34 ALA CB C 19.392 0.300 1 321 34 34 ALA N N 119.905 0.300 1 322 35 35 PRO HA H 4.332 0.030 1 323 35 35 PRO HB2 H 2.355 0.030 2 324 35 35 PRO HB3 H 2.025 0.030 2 325 35 35 PRO HD2 H 3.543 0.030 2 326 35 35 PRO HD3 H 3.220 0.030 2 327 35 35 PRO HG2 H 2.158 0.030 2 328 35 35 PRO HG3 H 2.078 0.030 2 329 35 35 PRO C C 175.672 0.300 1 330 35 35 PRO CA C 64.429 0.300 1 331 35 35 PRO CB C 32.033 0.300 1 332 35 35 PRO CD C 51.264 0.300 1 333 35 35 PRO CG C 27.654 0.300 1 334 36 36 TRP H H 5.941 0.030 1 335 36 36 TRP HA H 4.593 0.030 1 336 36 36 TRP HB2 H 3.593 0.030 2 337 36 36 TRP HB3 H 3.193 0.030 2 338 36 36 TRP HD1 H 7.328 0.030 1 339 36 36 TRP HE1 H 10.329 0.030 1 340 36 36 TRP HE3 H 7.379 0.030 1 341 36 36 TRP HH2 H 7.400 0.030 1 342 36 36 TRP HZ2 H 7.474 0.030 1 343 36 36 TRP HZ3 H 7.288 0.030 1 344 36 36 TRP C C 175.950 0.300 1 345 36 36 TRP CA C 53.920 0.300 1 346 36 36 TRP CB C 29.264 0.300 1 347 36 36 TRP CD1 C 128.363 0.300 1 348 36 36 TRP CE3 C 120.861 0.300 1 349 36 36 TRP CH2 C 125.633 0.300 1 350 36 36 TRP CZ2 C 114.995 0.300 1 351 36 36 TRP CZ3 C 122.396 0.300 1 352 36 36 TRP N N 110.012 0.300 1 353 36 36 TRP NE1 N 130.750 0.300 1 354 37 37 CYS H H 6.670 0.030 1 355 37 37 CYS HA H 4.415 0.030 1 356 37 37 CYS HB2 H 2.681 0.030 2 357 37 37 CYS HB3 H 2.270 0.030 2 358 37 37 CYS C C 177.884 0.300 1 359 37 37 CYS CA C 59.940 0.300 1 360 37 37 CYS CB C 30.047 0.300 1 361 37 37 CYS N N 126.417 0.300 1 362 38 38 GLY HA2 H 3.957 0.030 2 363 38 38 GLY HA3 H 3.820 0.030 2 364 38 38 GLY C C 176.905 0.300 1 365 38 38 GLY CA C 47.515 0.300 1 366 39 39 HIS H H 9.407 0.030 1 367 39 39 HIS HA H 4.674 0.030 1 368 39 39 HIS HB2 H 3.443 0.030 2 369 39 39 HIS HB3 H 3.031 0.030 2 370 39 39 HIS HD2 H 7.311 0.030 1 371 39 39 HIS HE1 H 7.823 0.030 1 372 39 39 HIS C C 180.872 0.300 1 373 39 39 HIS CA C 59.403 0.300 1 374 39 39 HIS CB C 31.061 0.300 1 375 39 39 HIS CD2 C 119.691 0.300 1 376 39 39 HIS CE1 C 139.358 0.300 1 377 39 39 HIS N N 126.781 0.300 1 378 40 40 CYS H H 9.847 0.030 1 379 40 40 CYS HA H 3.999 0.030 1 380 40 40 CYS HB2 H 3.549 0.030 2 381 40 40 CYS HB3 H 2.737 0.030 2 382 40 40 CYS C C 178.122 0.300 1 383 40 40 CYS CA C 64.540 0.300 1 384 40 40 CYS CB C 28.679 0.300 1 385 40 40 CYS N N 128.989 0.300 1 386 41 41 LYS H H 8.658 0.030 1 387 41 41 LYS HA H 4.052 0.030 1 388 41 41 LYS HB2 H 1.902 0.030 1 389 41 41 LYS HB3 H 1.902 0.030 1 390 41 41 LYS HD2 H 1.655 0.030 2 391 41 41 LYS HE2 H 2.954 0.030 1 392 41 41 LYS HE3 H 2.954 0.030 1 393 41 41 LYS HG2 H 1.520 0.030 2 394 41 41 LYS HG3 H 1.457 0.030 2 395 41 41 LYS C C 179.163 0.300 1 396 41 41 LYS CA C 59.421 0.300 1 397 41 41 LYS CB C 31.552 0.300 1 398 41 41 LYS CD C 28.901 0.300 1 399 41 41 LYS CE C 42.044 0.300 1 400 41 41 LYS CG C 24.654 0.300 1 401 41 41 LYS N N 123.808 0.300 1 402 42 42 ASN H H 7.746 0.030 1 403 42 42 ASN HA H 4.549 0.030 1 404 42 42 ASN HB2 H 2.973 0.030 2 405 42 42 ASN HB3 H 2.899 0.030 2 406 42 42 ASN HD21 H 7.818 0.030 2 407 42 42 ASN HD22 H 6.826 0.030 2 408 42 42 ASN C C 176.900 0.300 1 409 42 42 ASN CA C 55.488 0.300 1 410 42 42 ASN CB C 38.206 0.300 1 411 42 42 ASN N N 117.183 0.300 1 412 42 42 ASN ND2 N 111.859 0.300 1 413 43 43 LEU H H 7.582 0.030 1 414 43 43 LEU HA H 4.441 0.030 1 415 43 43 LEU HB2 H 1.870 0.030 2 416 43 43 LEU HB3 H 1.653 0.030 2 417 43 43 LEU HD1 H 1.098 0.030 1 418 43 43 LEU HD2 H 0.723 0.030 1 419 43 43 LEU HG H 1.664 0.030 1 420 43 43 LEU C C 177.365 0.300 1 421 43 43 LEU CA C 55.969 0.300 1 422 43 43 LEU CB C 42.426 0.300 1 423 43 43 LEU CD1 C 23.788 0.300 2 424 43 43 LEU CD2 C 27.081 0.300 2 425 43 43 LEU CG C 27.474 0.300 1 426 43 43 LEU N N 118.603 0.300 1 427 44 44 GLU H H 7.684 0.030 1 428 44 44 GLU HA H 4.066 0.030 1 429 44 44 GLU HB2 H 2.306 0.030 2 430 44 44 GLU HB3 H 2.085 0.030 2 431 44 44 GLU HG2 H 2.272 0.030 2 432 44 44 GLU HG3 H 2.082 0.030 2 433 44 44 GLU C C 175.056 0.300 1 434 44 44 GLU CA C 62.265 0.300 1 435 44 44 GLU CB C 27.456 0.300 1 436 44 44 GLU CG C 36.037 0.300 1 437 44 44 GLU N N 120.651 0.300 1 438 45 45 PRO HA H 4.569 0.030 1 439 45 45 PRO HB2 H 2.342 0.030 2 440 45 45 PRO HB3 H 1.958 0.030 2 441 45 45 PRO HD2 H 4.089 0.030 2 442 45 45 PRO HD3 H 3.766 0.030 2 443 45 45 PRO HG2 H 2.183 0.030 2 444 45 45 PRO HG3 H 2.144 0.030 2 445 45 45 PRO C C 180.323 0.300 1 446 45 45 PRO CA C 65.596 0.300 1 447 45 45 PRO CB C 30.975 0.300 1 448 45 45 PRO CD C 50.052 0.300 1 449 45 45 PRO CG C 28.386 0.300 1 450 46 46 GLU H H 7.231 0.030 1 451 46 46 GLU HA H 4.168 0.030 1 452 46 46 GLU HB2 H 2.397 0.030 2 453 46 46 GLU HB3 H 2.092 0.030 2 454 46 46 GLU HG2 H 2.762 0.030 2 455 46 46 GLU HG3 H 2.476 0.030 2 456 46 46 GLU C C 177.749 0.300 1 457 46 46 GLU CA C 58.190 0.300 1 458 46 46 GLU CB C 29.808 0.300 1 459 46 46 GLU CG C 35.867 0.300 1 460 46 46 GLU N N 118.852 0.300 1 461 47 47 TRP H H 8.777 0.030 1 462 47 47 TRP HA H 4.042 0.030 1 463 47 47 TRP HB2 H 3.335 0.030 2 464 47 47 TRP HB3 H 2.902 0.030 2 465 47 47 TRP HD1 H 7.125 0.030 1 466 47 47 TRP HE1 H 8.367 0.030 1 467 47 47 TRP HE3 H 7.288 0.030 1 468 47 47 TRP HH2 H 6.697 0.030 1 469 47 47 TRP HZ2 H 7.887 0.030 1 470 47 47 TRP HZ3 H 6.631 0.030 1 471 47 47 TRP C C 176.971 0.300 1 472 47 47 TRP CA C 59.851 0.300 1 473 47 47 TRP CB C 29.984 0.300 1 474 47 47 TRP CD1 C 127.458 0.300 1 475 47 47 TRP CE3 C 119.065 0.300 1 476 47 47 TRP CH2 C 123.566 0.300 1 477 47 47 TRP CZ2 C 115.600 0.300 1 478 47 47 TRP CZ3 C 120.971 0.300 1 479 47 47 TRP N N 121.787 0.300 1 480 47 47 TRP NE1 N 122.954 0.300 1 481 48 48 ALA H H 7.987 0.030 1 482 48 48 ALA HA H 3.854 0.030 1 483 48 48 ALA HB H 1.472 0.030 1 484 48 48 ALA C C 180.377 0.300 1 485 48 48 ALA CA C 54.959 0.300 1 486 48 48 ALA CB C 18.196 0.300 1 487 48 48 ALA N N 118.239 0.300 1 488 49 49 ALA H H 7.682 0.030 1 489 49 49 ALA HA H 4.160 0.030 1 490 49 49 ALA HB H 1.457 0.030 1 491 49 49 ALA C C 181.256 0.300 1 492 49 49 ALA CA C 54.653 0.300 1 493 49 49 ALA CB C 18.268 0.300 1 494 49 49 ALA N N 119.929 0.300 1 495 50 50 ALA H H 8.412 0.030 1 496 50 50 ALA HA H 3.691 0.030 1 497 50 50 ALA HB H 1.110 0.030 1 498 50 50 ALA C C 178.366 0.300 1 499 50 50 ALA CA C 54.401 0.300 1 500 50 50 ALA CB C 18.261 0.300 1 501 50 50 ALA N N 120.476 0.300 1 502 51 51 ALA H H 8.315 0.030 1 503 51 51 ALA HA H 3.521 0.030 1 504 51 51 ALA HB H 1.131 0.030 1 505 51 51 ALA C C 180.802 0.300 1 506 51 51 ALA CA C 55.369 0.300 1 507 51 51 ALA CB C 18.933 0.300 1 508 51 51 ALA N N 119.662 0.300 1 509 52 52 SER H H 7.483 0.030 1 510 52 52 SER HA H 4.243 0.030 1 511 52 52 SER HB2 H 3.988 0.030 2 512 52 52 SER HB3 H 3.830 0.030 2 513 52 52 SER C C 176.041 0.300 1 514 52 52 SER CA C 61.811 0.300 1 515 52 52 SER CB C 62.937 0.300 1 516 52 52 SER N N 114.069 0.300 1 517 53 53 GLU H H 7.416 0.030 1 518 53 53 GLU HA H 4.119 0.030 1 519 53 53 GLU HB2 H 1.978 0.030 2 520 53 53 GLU HB3 H 1.896 0.030 2 521 53 53 GLU HG2 H 2.291 0.030 2 522 53 53 GLU HG3 H 2.117 0.030 2 523 53 53 GLU C C 178.749 0.300 1 524 53 53 GLU CA C 59.510 0.300 1 525 53 53 GLU CB C 29.972 0.300 1 526 53 53 GLU CG C 36.131 0.300 1 527 53 53 GLU N N 123.467 0.300 1 528 54 54 VAL H H 9.045 0.030 1 529 54 54 VAL HA H 3.157 0.030 1 530 54 54 VAL HB H 1.763 0.030 1 531 54 54 VAL HG1 H 0.508 0.030 1 532 54 54 VAL HG2 H 0.738 0.030 1 533 54 54 VAL C C 179.012 0.300 1 534 54 54 VAL CA C 67.109 0.300 1 535 54 54 VAL CB C 31.818 0.300 1 536 54 54 VAL CG1 C 22.552 0.300 2 537 54 54 VAL CG2 C 25.610 0.300 2 538 54 54 VAL N N 119.026 0.300 1 539 55 55 LYS H H 7.805 0.030 1 540 55 55 LYS HA H 4.047 0.030 1 541 55 55 LYS HB2 H 1.839 0.030 1 542 55 55 LYS HB3 H 1.839 0.030 1 543 55 55 LYS HD2 H 1.570 0.030 2 544 55 55 LYS HD3 H 1.527 0.030 2 545 55 55 LYS HE2 H 2.869 0.030 1 546 55 55 LYS HE3 H 2.869 0.030 1 547 55 55 LYS HG2 H 1.261 0.030 2 548 55 55 LYS HG3 H 1.156 0.030 2 549 55 55 LYS C C 178.850 0.300 1 550 55 55 LYS CA C 60.438 0.300 1 551 55 55 LYS CB C 32.470 0.300 1 552 55 55 LYS CD C 29.784 0.300 1 553 55 55 LYS CE C 42.044 0.300 1 554 55 55 LYS CG C 24.303 0.300 1 555 55 55 LYS N N 124.129 0.300 1 556 56 56 GLU H H 7.290 0.030 1 557 56 56 GLU HA H 4.015 0.030 1 558 56 56 GLU HB2 H 2.092 0.030 1 559 56 56 GLU HB3 H 2.092 0.030 1 560 56 56 GLU HG2 H 2.241 0.030 1 561 56 56 GLU HG3 H 2.241 0.030 1 562 56 56 GLU C C 179.174 0.300 1 563 56 56 GLU CA C 58.993 0.300 1 564 56 56 GLU CB C 29.732 0.300 1 565 56 56 GLU CG C 35.575 0.300 1 566 56 56 GLU N N 117.784 0.300 1 567 57 57 GLN H H 8.323 0.030 1 568 57 57 GLN HA H 4.086 0.030 1 569 57 57 GLN HB2 H 2.099 0.030 2 570 57 57 GLN HB3 H 1.671 0.030 2 571 57 57 GLN HE21 H 7.570 0.030 2 572 57 57 GLN HE22 H 6.703 0.030 2 573 57 57 GLN HG2 H 2.449 0.030 1 574 57 57 GLN HG3 H 2.449 0.030 1 575 57 57 GLN C C 177.466 0.300 1 576 57 57 GLN CA C 58.592 0.300 1 577 57 57 GLN CB C 29.736 0.300 1 578 57 57 GLN CG C 34.139 0.300 1 579 57 57 GLN N N 114.719 0.300 1 580 57 57 GLN NE2 N 112.122 0.300 1 581 58 58 THR H H 7.978 0.030 1 582 58 58 THR HA H 3.604 0.030 1 583 58 58 THR HB H 3.713 0.030 1 584 58 58 THR HG2 H 0.592 0.030 1 585 58 58 THR C C 175.051 0.300 1 586 58 58 THR CA C 60.949 0.300 1 587 58 58 THR CB C 70.654 0.300 1 588 58 58 THR CG2 C 20.471 0.300 1 589 58 58 THR N N 105.273 0.300 1 590 59 59 LYS H H 7.570 0.030 1 591 59 59 LYS HA H 3.983 0.030 1 592 59 59 LYS HB2 H 2.023 0.030 2 593 59 59 LYS HB3 H 1.956 0.030 2 594 59 59 LYS HD2 H 1.697 0.030 2 595 59 59 LYS HD3 H 1.638 0.030 2 596 59 59 LYS HE2 H 3.016 0.030 1 597 59 59 LYS HE3 H 3.016 0.030 1 598 59 59 LYS HG2 H 1.359 0.030 2 599 59 59 LYS HG3 H 1.306 0.030 2 600 59 59 LYS C C 176.516 0.300 1 601 59 59 LYS CA C 56.749 0.300 1 602 59 59 LYS CB C 29.210 0.300 1 603 59 59 LYS CD C 28.940 0.300 1 604 59 59 LYS CE C 42.502 0.300 1 605 59 59 LYS CG C 24.970 0.300 1 606 59 59 LYS N N 119.443 0.300 1 607 60 60 GLY H H 7.494 0.030 1 608 60 60 GLY HA2 H 4.055 0.030 2 609 60 60 GLY HA3 H 3.454 0.030 2 610 60 60 GLY C C 173.342 0.300 1 611 60 60 GLY CA C 45.060 0.300 1 612 60 60 GLY N N 103.077 0.300 1 613 61 61 LYS H H 7.343 0.030 1 614 61 61 LYS HA H 4.228 0.030 1 615 61 61 LYS HB2 H 2.060 0.030 2 616 61 61 LYS HB3 H 1.992 0.030 2 617 61 61 LYS HD2 H 1.959 0.030 2 618 61 61 LYS HD3 H 1.917 0.030 2 619 61 61 LYS HE2 H 3.114 0.030 2 620 61 61 LYS HE3 H 3.057 0.030 2 621 61 61 LYS HG2 H 1.710 0.030 1 622 61 61 LYS HG3 H 1.710 0.030 1 623 61 61 LYS C C 176.394 0.300 1 624 61 61 LYS CA C 56.792 0.300 1 625 61 61 LYS CB C 31.838 0.300 1 626 61 61 LYS CD C 27.869 0.300 1 627 61 61 LYS CE C 42.147 0.300 1 628 61 61 LYS CG C 24.997 0.300 1 629 61 61 LYS N N 119.290 0.300 1 630 62 62 VAL H H 7.192 0.030 1 631 62 62 VAL HA H 4.641 0.030 1 632 62 62 VAL HB H 1.450 0.030 1 633 62 62 VAL HG1 H 0.590 0.030 1 634 62 62 VAL HG2 H 0.884 0.030 1 635 62 62 VAL C C 173.949 0.300 1 636 62 62 VAL CA C 60.482 0.300 1 637 62 62 VAL CB C 32.370 0.300 1 638 62 62 VAL CG1 C 20.593 0.300 2 639 62 62 VAL CG2 C 20.254 0.300 2 640 62 62 VAL N N 116.231 0.300 1 641 63 63 LYS H H 8.568 0.030 1 642 63 63 LYS HA H 3.957 0.030 1 643 63 63 LYS HB2 H 0.591 0.030 2 644 63 63 LYS HB3 H -0.008 0.030 2 645 63 63 LYS HD2 H 0.541 0.030 2 646 63 63 LYS HD3 H 0.418 0.030 2 647 63 63 LYS HE2 H 2.659 0.030 1 648 63 63 LYS HE3 H 2.659 0.030 1 649 63 63 LYS HG2 H 0.626 0.030 2 650 63 63 LYS HG3 H 0.483 0.030 2 651 63 63 LYS C C 174.110 0.300 1 652 63 63 LYS CA C 54.901 0.300 1 653 63 63 LYS CB C 35.826 0.300 1 654 63 63 LYS CD C 28.729 0.300 1 655 63 63 LYS CE C 42.593 0.300 1 656 63 63 LYS CG C 24.715 0.300 1 657 63 63 LYS N N 124.216 0.300 1 658 64 64 LEU H H 7.428 0.030 1 659 64 64 LEU HA H 5.396 0.030 1 660 64 64 LEU HB2 H 1.061 0.030 2 661 64 64 LEU HB3 H 0.920 0.030 2 662 64 64 LEU HD1 H 0.291 0.030 1 663 64 64 LEU HD2 H -0.665 0.030 1 664 64 64 LEU HG H 1.125 0.030 1 665 64 64 LEU C C 176.243 0.300 1 666 64 64 LEU CA C 55.575 0.300 1 667 64 64 LEU CB C 42.732 0.300 1 668 64 64 LEU CD1 C 23.438 0.300 2 669 64 64 LEU CD2 C 24.558 0.300 2 670 64 64 LEU CG C 31.906 0.300 1 671 64 64 LEU N N 122.683 0.300 1 672 65 65 ALA H H 9.407 0.030 1 673 65 65 ALA HA H 5.810 0.030 1 674 65 65 ALA HB H 1.713 0.030 1 675 65 65 ALA C C 176.819 0.300 1 676 65 65 ALA CA C 50.021 0.300 1 677 65 65 ALA CB C 25.959 0.300 1 678 65 65 ALA N N 124.319 0.300 1 679 66 66 ALA H H 9.065 0.030 1 680 66 66 ALA HA H 5.515 0.030 1 681 66 66 ALA HB H 1.429 0.030 1 682 66 66 ALA C C 174.555 0.300 1 683 66 66 ALA CA C 51.585 0.300 1 684 66 66 ALA CB C 22.987 0.300 1 685 66 66 ALA N N 125.255 0.300 1 686 67 67 VAL H H 8.799 0.030 1 687 67 67 VAL HA H 4.333 0.030 1 688 67 67 VAL HB H 1.237 0.030 1 689 67 67 VAL HG1 H 0.671 0.030 1 690 67 67 VAL HG2 H 0.445 0.030 1 691 67 67 VAL C C 173.958 0.300 1 692 67 67 VAL CA C 59.984 0.300 1 693 67 67 VAL CB C 37.024 0.300 1 694 67 67 VAL CG1 C 21.317 0.300 2 695 67 67 VAL CG2 C 21.400 0.300 2 696 67 67 VAL N N 118.918 0.300 1 697 68 68 ASP H H 9.069 0.030 1 698 68 68 ASP HA H 3.098 0.030 1 699 68 68 ASP HB2 H 2.558 0.030 2 700 68 68 ASP HB3 H 2.439 0.030 2 701 68 68 ASP C C 177.304 0.300 1 702 68 68 ASP CA C 52.187 0.300 1 703 68 68 ASP CB C 38.770 0.300 1 704 68 68 ASP N N 127.076 0.300 1 705 69 69 ALA H H 9.089 0.030 1 706 69 69 ALA HA H 4.131 0.030 1 707 69 69 ALA HB H 1.582 0.030 1 708 69 69 ALA C C 176.021 0.300 1 709 69 69 ALA CA C 53.005 0.300 1 710 69 69 ALA CB C 19.974 0.300 1 711 69 69 ALA N N 132.850 0.300 1 712 70 70 THR H H 8.695 0.030 1 713 70 70 THR HA H 4.287 0.030 1 714 70 70 THR HB H 4.331 0.030 1 715 70 70 THR HG2 H 1.095 0.030 1 716 70 70 THR C C 175.970 0.300 1 717 70 70 THR CA C 63.510 0.300 1 718 70 70 THR CB C 68.734 0.300 1 719 70 70 THR CG2 C 23.416 0.300 1 720 70 70 THR N N 109.067 0.300 1 721 71 71 VAL H H 6.456 0.030 1 722 71 71 VAL HA H 4.332 0.030 1 723 71 71 VAL HB H 1.930 0.030 1 724 71 71 VAL HG1 H 0.918 0.030 1 725 71 71 VAL HG2 H 0.871 0.030 1 726 71 71 VAL C C 175.717 0.300 1 727 71 71 VAL CA C 62.347 0.300 1 728 71 71 VAL CB C 33.772 0.300 1 729 71 71 VAL CG1 C 21.155 0.300 2 730 71 71 VAL CG2 C 20.874 0.300 2 731 71 71 VAL N N 117.260 0.300 1 732 72 72 ASN H H 7.377 0.030 1 733 72 72 ASN HA H 5.070 0.030 1 734 72 72 ASN HB2 H 2.994 0.030 2 735 72 72 ASN HB3 H 2.507 0.030 2 736 72 72 ASN HD21 H 8.366 0.030 2 737 72 72 ASN HD22 H 7.380 0.030 2 738 72 72 ASN C C 174.141 0.300 1 739 72 72 ASN CA C 53.984 0.300 1 740 72 72 ASN CB C 37.949 0.300 1 741 72 72 ASN N N 121.729 0.300 1 742 72 72 ASN ND2 N 121.686 0.300 1 743 73 73 GLN H H 7.727 0.030 1 744 73 73 GLN HA H 3.987 0.030 1 745 73 73 GLN HB2 H 2.176 0.030 2 746 73 73 GLN HB3 H 2.038 0.030 2 747 73 73 GLN HE21 H 7.486 0.030 2 748 73 73 GLN HE22 H 6.871 0.030 2 749 73 73 GLN HG2 H 2.342 0.030 2 750 73 73 GLN HG3 H 2.299 0.030 2 751 73 73 GLN C C 179.457 0.300 1 752 73 73 GLN CA C 58.314 0.300 1 753 73 73 GLN CB C 29.131 0.300 1 754 73 73 GLN CG C 34.407 0.300 1 755 73 73 GLN N N 118.834 0.300 1 756 73 73 GLN NE2 N 112.161 0.300 1 757 74 74 VAL H H 9.695 0.030 1 758 74 74 VAL HA H 3.605 0.030 1 759 74 74 VAL HB H 1.921 0.030 1 760 74 74 VAL HG1 H 0.978 0.030 1 761 74 74 VAL HG2 H 0.796 0.030 1 762 74 74 VAL C C 179.932 0.300 1 763 74 74 VAL CA C 67.412 0.300 1 764 74 74 VAL CB C 30.394 0.300 1 765 74 74 VAL CG1 C 22.802 0.300 2 766 74 74 VAL CG2 C 20.861 0.300 2 767 74 74 VAL N N 125.545 0.300 1 768 75 75 LEU H H 8.753 0.030 1 769 75 75 LEU HA H 3.748 0.030 1 770 75 75 LEU HB2 H 1.847 0.030 2 771 75 75 LEU HB3 H 1.124 0.030 2 772 75 75 LEU HD1 H 0.626 0.030 1 773 75 75 LEU HD2 H 0.238 0.030 1 774 75 75 LEU HG H 2.269 0.030 1 775 75 75 LEU C C 178.932 0.300 1 776 75 75 LEU CA C 57.442 0.300 1 777 75 75 LEU CB C 42.913 0.300 1 778 75 75 LEU CD1 C 25.807 0.300 2 779 75 75 LEU CD2 C 21.591 0.300 2 780 75 75 LEU CG C 26.111 0.300 1 781 75 75 LEU N N 121.853 0.300 1 782 76 76 ALA H H 8.077 0.030 1 783 76 76 ALA HA H 3.783 0.030 1 784 76 76 ALA HB H 1.565 0.030 1 785 76 76 ALA C C 179.528 0.300 1 786 76 76 ALA CA C 55.206 0.300 1 787 76 76 ALA CB C 18.510 0.300 1 788 76 76 ALA N N 118.770 0.300 1 789 77 77 SER H H 7.828 0.030 1 790 77 77 SER HA H 4.235 0.030 1 791 77 77 SER HB2 H 3.952 0.030 2 792 77 77 SER HB3 H 3.922 0.030 2 793 77 77 SER C C 177.486 0.300 1 794 77 77 SER CA C 60.711 0.300 1 795 77 77 SER CB C 63.004 0.300 1 796 77 77 SER N N 110.746 0.300 1 797 78 78 ARG H H 8.431 0.030 1 798 78 78 ARG HA H 3.670 0.030 1 799 78 78 ARG HB2 H 1.853 0.030 2 800 78 78 ARG HB3 H 0.938 0.030 2 801 78 78 ARG HD2 H 2.876 0.030 2 802 78 78 ARG HD3 H 2.393 0.030 2 803 78 78 ARG HG2 H 1.368 0.030 2 804 78 78 ARG HG3 H 0.713 0.030 2 805 78 78 ARG C C 178.446 0.300 1 806 78 78 ARG CA C 59.312 0.300 1 807 78 78 ARG CB C 31.527 0.300 1 808 78 78 ARG CD C 44.179 0.300 1 809 78 78 ARG CG C 25.092 0.300 1 810 78 78 ARG N N 124.060 0.300 1 811 79 79 TYR H H 7.488 0.030 1 812 79 79 TYR HA H 4.667 0.030 1 813 79 79 TYR HB2 H 3.037 0.030 2 814 79 79 TYR HB3 H 2.029 0.030 2 815 79 79 TYR HD1 H 7.083 0.030 1 816 79 79 TYR HD2 H 7.083 0.030 1 817 79 79 TYR HE1 H 6.607 0.030 1 818 79 79 TYR HE2 H 6.607 0.030 1 819 79 79 TYR C C 174.838 0.300 1 820 79 79 TYR CA C 57.756 0.300 1 821 79 79 TYR CB C 37.024 0.300 1 822 79 79 TYR CD1 C 132.374 0.300 1 823 79 79 TYR CD2 C 132.374 0.300 1 824 79 79 TYR CE1 C 118.374 0.300 1 825 79 79 TYR CE2 C 118.374 0.300 1 826 79 79 TYR N N 111.325 0.300 1 827 80 80 GLY H H 7.321 0.030 1 828 80 80 GLY HA2 H 3.821 0.030 2 829 80 80 GLY HA3 H 3.626 0.030 2 830 80 80 GLY C C 174.949 0.300 1 831 80 80 GLY CA C 47.606 0.300 1 832 80 80 GLY N N 109.657 0.300 1 833 81 81 ILE H H 8.214 0.030 1 834 81 81 ILE HA H 3.708 0.030 1 835 81 81 ILE HB H 1.949 0.030 1 836 81 81 ILE HD1 H -0.105 0.030 1 837 81 81 ILE HG12 H 1.329 0.030 2 838 81 81 ILE HG13 H 0.607 0.030 2 839 81 81 ILE HG2 H 0.634 0.030 1 840 81 81 ILE C C 176.142 0.300 1 841 81 81 ILE CA C 59.558 0.300 1 842 81 81 ILE CB C 34.279 0.300 1 843 81 81 ILE CD1 C 8.791 0.300 1 844 81 81 ILE CG1 C 27.499 0.300 1 845 81 81 ILE CG2 C 18.436 0.300 1 846 81 81 ILE N N 117.835 0.300 1 847 82 82 ARG H H 8.710 0.030 1 848 82 82 ARG HA H 4.336 0.030 1 849 82 82 ARG HB2 H 1.818 0.030 2 850 82 82 ARG HB3 H 1.558 0.030 2 851 82 82 ARG HD2 H 3.093 0.030 1 852 82 82 ARG HD3 H 3.093 0.030 1 853 82 82 ARG HG2 H 1.477 0.030 1 854 82 82 ARG HG3 H 1.477 0.030 1 855 82 82 ARG C C 174.721 0.300 1 856 82 82 ARG CA C 55.234 0.300 1 857 82 82 ARG CB C 31.786 0.300 1 858 82 82 ARG CD C 43.073 0.300 1 859 82 82 ARG CG C 26.670 0.300 1 860 82 82 ARG N N 128.279 0.300 1 861 83 83 GLY H H 7.133 0.030 1 862 83 83 GLY HA2 H 3.573 0.030 1 863 83 83 GLY HA3 H 3.573 0.030 1 864 83 83 GLY C C 171.179 0.300 1 865 83 83 GLY CA C 43.827 0.300 1 866 83 83 GLY N N 107.520 0.300 1 867 84 84 PHE H H 8.328 0.030 1 868 84 84 PHE HA H 5.051 0.030 1 869 84 84 PHE HB2 H 3.022 0.030 2 870 84 84 PHE HB3 H 2.870 0.030 2 871 84 84 PHE HD1 H 6.951 0.030 1 872 84 84 PHE HD2 H 6.951 0.030 1 873 84 84 PHE HE1 H 7.059 0.030 1 874 84 84 PHE HE2 H 7.059 0.030 1 875 84 84 PHE HZ H 7.044 0.030 1 876 84 84 PHE C C 173.237 0.300 1 877 84 84 PHE CA C 54.021 0.300 1 878 84 84 PHE CB C 42.388 0.300 1 879 84 84 PHE CD1 C 132.047 0.300 1 880 84 84 PHE CD2 C 132.047 0.300 1 881 84 84 PHE CE1 C 130.930 0.300 1 882 84 84 PHE CE2 C 130.930 0.300 1 883 84 84 PHE CZ C 128.917 0.300 1 884 84 84 PHE N N 117.283 0.300 1 885 85 85 PRO HA H 5.179 0.030 1 886 85 85 PRO HB2 H 2.812 0.030 2 887 85 85 PRO HB3 H 1.643 0.030 2 888 85 85 PRO HD2 H 3.791 0.030 2 889 85 85 PRO HD3 H 3.427 0.030 2 890 85 85 PRO HG2 H 1.891 0.030 1 891 85 85 PRO HG3 H 1.891 0.030 1 892 85 85 PRO C C 177.310 0.300 1 893 85 85 PRO CA C 63.172 0.300 1 894 85 85 PRO CB C 34.315 0.300 1 895 85 85 PRO CD C 49.690 0.300 1 896 85 85 PRO CG C 24.633 0.300 1 897 86 86 THR H H 8.692 0.030 1 898 86 86 THR HA H 4.548 0.030 1 899 86 86 THR HB H 4.020 0.030 1 900 86 86 THR HG2 H 1.199 0.030 1 901 86 86 THR C C 172.604 0.300 1 902 86 86 THR CA C 63.369 0.300 1 903 86 86 THR CB C 72.233 0.300 1 904 86 86 THR CG2 C 21.444 0.300 1 905 86 86 THR N N 116.926 0.300 1 906 87 87 ILE H H 9.640 0.030 1 907 87 87 ILE HA H 5.434 0.030 1 908 87 87 ILE HB H 2.061 0.030 1 909 87 87 ILE HD1 H 0.853 0.030 1 910 87 87 ILE HG12 H 1.365 0.030 2 911 87 87 ILE HG13 H 0.506 0.030 2 912 87 87 ILE HG2 H 0.890 0.030 1 913 87 87 ILE C C 174.717 0.300 1 914 87 87 ILE CA C 59.984 0.300 1 915 87 87 ILE CB C 40.186 0.300 1 916 87 87 ILE CD1 C 14.347 0.300 1 917 87 87 ILE CG1 C 27.871 0.300 1 918 87 87 ILE CG2 C 18.484 0.300 1 919 87 87 ILE N N 130.253 0.300 1 920 88 88 LYS H H 9.153 0.030 1 921 88 88 LYS HA H 5.370 0.030 1 922 88 88 LYS HB2 H 1.812 0.030 2 923 88 88 LYS HB3 H 1.301 0.030 2 924 88 88 LYS HD2 H 1.443 0.030 2 925 88 88 LYS HD3 H 1.152 0.030 2 926 88 88 LYS HE2 H 2.838 0.030 2 927 88 88 LYS HE3 H 2.449 0.030 2 928 88 88 LYS HG2 H 1.592 0.030 2 929 88 88 LYS HG3 H 1.164 0.030 2 930 88 88 LYS C C 174.625 0.300 1 931 88 88 LYS CA C 53.718 0.300 1 932 88 88 LYS CB C 38.463 0.300 1 933 88 88 LYS CD C 29.051 0.300 1 934 88 88 LYS CE C 42.210 0.300 1 935 88 88 LYS CG C 25.959 0.300 1 936 88 88 LYS N N 125.521 0.300 1 937 89 89 ILE H H 9.390 0.030 1 938 89 89 ILE HA H 4.990 0.030 1 939 89 89 ILE HB H 1.794 0.030 1 940 89 89 ILE HD1 H 1.002 0.030 1 941 89 89 ILE HG12 H 1.679 0.030 2 942 89 89 ILE HG13 H 0.970 0.030 2 943 89 89 ILE HG2 H 0.844 0.030 1 944 89 89 ILE C C 175.626 0.300 1 945 89 89 ILE CA C 60.761 0.300 1 946 89 89 ILE CB C 39.985 0.300 1 947 89 89 ILE CD1 C 14.449 0.300 1 948 89 89 ILE CG1 C 28.323 0.300 1 949 89 89 ILE CG2 C 18.091 0.300 1 950 89 89 ILE N N 121.841 0.300 1 951 90 90 PHE H H 9.894 0.030 1 952 90 90 PHE HA H 4.838 0.030 1 953 90 90 PHE HB2 H 3.088 0.030 2 954 90 90 PHE HB3 H 2.996 0.030 2 955 90 90 PHE HD1 H 7.310 0.030 1 956 90 90 PHE HD2 H 7.310 0.030 1 957 90 90 PHE HE1 H 7.100 0.030 1 958 90 90 PHE HE2 H 7.100 0.030 1 959 90 90 PHE HZ H 6.054 0.030 1 960 90 90 PHE C C 173.939 0.300 1 961 90 90 PHE CA C 57.476 0.300 1 962 90 90 PHE CB C 41.155 0.300 1 963 90 90 PHE CD1 C 132.570 0.300 1 964 90 90 PHE CD2 C 132.570 0.300 1 965 90 90 PHE CE1 C 130.801 0.300 1 966 90 90 PHE CE2 C 130.801 0.300 1 967 90 90 PHE CZ C 128.218 0.300 1 968 90 90 PHE N N 129.349 0.300 1 969 91 91 GLN H H 8.302 0.030 1 970 91 91 GLN HA H 4.850 0.030 1 971 91 91 GLN HB2 H 2.157 0.030 2 972 91 91 GLN HB3 H 1.890 0.030 2 973 91 91 GLN HE21 H 7.700 0.030 2 974 91 91 GLN HE22 H 6.807 0.030 2 975 91 91 GLN HG2 H 2.302 0.030 2 976 91 91 GLN HG3 H 2.229 0.030 2 977 91 91 GLN C C 174.898 0.300 1 978 91 91 GLN CA C 54.652 0.300 1 979 91 91 GLN CB C 32.915 0.300 1 980 91 91 GLN CG C 34.628 0.300 1 981 91 91 GLN N N 121.484 0.300 1 982 91 91 GLN NE2 N 110.551 0.300 1 983 92 92 LYS H H 9.047 0.030 1 984 92 92 LYS HA H 4.175 0.030 1 985 92 92 LYS HB2 H 2.117 0.030 2 986 92 92 LYS HB3 H 1.845 0.030 2 987 92 92 LYS HD2 H 1.679 0.030 2 988 92 92 LYS HE2 H 2.985 0.030 1 989 92 92 LYS HE3 H 2.985 0.030 1 990 92 92 LYS HG2 H 1.477 0.030 2 991 92 92 LYS HG3 H 1.397 0.030 2 992 92 92 LYS C C 177.870 0.300 1 993 92 92 LYS CA C 58.622 0.300 1 994 92 92 LYS CB C 32.094 0.300 1 995 92 92 LYS CD C 29.690 0.300 1 996 92 92 LYS CE C 42.210 0.300 1 997 92 92 LYS CG C 24.856 0.300 1 998 92 92 LYS N N 125.357 0.300 1 999 93 93 GLY H H 9.101 0.030 1 1000 93 93 GLY HA2 H 4.228 0.030 2 1001 93 93 GLY HA3 H 3.799 0.030 2 1002 93 93 GLY C C 173.787 0.300 1 1003 93 93 GLY CA C 45.577 0.300 1 1004 93 93 GLY N N 113.808 0.300 1 1005 94 94 GLU H H 8.010 0.030 1 1006 94 94 GLU HA H 4.807 0.030 1 1007 94 94 GLU HB2 H 2.212 0.030 2 1008 94 94 GLU HB3 H 1.827 0.030 2 1009 94 94 GLU HG2 H 2.247 0.030 2 1010 94 94 GLU HG3 H 2.105 0.030 2 1011 94 94 GLU C C 177.042 0.300 1 1012 94 94 GLU CA C 53.937 0.300 1 1013 94 94 GLU CB C 32.162 0.300 1 1014 94 94 GLU CG C 35.043 0.300 1 1015 94 94 GLU N N 118.462 0.300 1 1016 95 95 SER H H 8.832 0.030 1 1017 95 95 SER HB2 H 3.982 0.030 2 1018 95 95 SER HB3 H 3.832 0.030 2 1019 95 95 SER C C 172.813 0.300 1 1020 95 95 SER CA C 57.763 0.300 1 1021 95 95 SER CB C 62.251 0.300 1 1022 95 95 SER N N 119.118 0.300 1 1023 96 96 PRO HA H 4.395 0.030 1 1024 96 96 PRO HB2 H 1.278 0.030 2 1025 96 96 PRO HB3 H 0.873 0.030 2 1026 96 96 PRO HD2 H 3.973 0.030 2 1027 96 96 PRO HD3 H 3.774 0.030 2 1028 96 96 PRO HG2 H 2.094 0.030 2 1029 96 96 PRO HG3 H 1.942 0.030 2 1030 96 96 PRO C C 176.643 0.300 1 1031 96 96 PRO CA C 63.035 0.300 1 1032 96 96 PRO CB C 31.222 0.300 1 1033 96 96 PRO CD C 50.417 0.300 1 1034 96 96 PRO CG C 28.249 0.300 1 1035 97 97 VAL H H 8.077 0.030 1 1036 97 97 VAL HA H 4.521 0.030 1 1037 97 97 VAL HB H 2.007 0.030 1 1038 97 97 VAL HG1 H 0.955 0.030 1 1039 97 97 VAL HG2 H 0.945 0.030 1 1040 97 97 VAL C C 175.071 0.300 1 1041 97 97 VAL CA C 59.662 0.300 1 1042 97 97 VAL CB C 35.755 0.300 1 1043 97 97 VAL CG1 C 20.601 0.300 2 1044 97 97 VAL CG2 C 21.032 0.300 2 1045 97 97 VAL N N 119.769 0.300 1 1046 98 98 ASP H H 8.735 0.030 1 1047 98 98 ASP HA H 4.997 0.030 1 1048 98 98 ASP HB2 H 2.491 0.030 1 1049 98 98 ASP HB3 H 2.491 0.030 1 1050 98 98 ASP C C 176.688 0.300 1 1051 98 98 ASP CA C 55.120 0.300 1 1052 98 98 ASP CB C 40.924 0.300 1 1053 98 98 ASP N N 124.825 0.300 1 1054 99 99 TYR H H 8.806 0.030 1 1055 99 99 TYR HA H 4.636 0.030 1 1056 99 99 TYR HB2 H 2.916 0.030 2 1057 99 99 TYR HB3 H 2.757 0.030 2 1058 99 99 TYR HD1 H 7.112 0.030 1 1059 99 99 TYR HD2 H 7.112 0.030 1 1060 99 99 TYR HE1 H 6.643 0.030 1 1061 99 99 TYR HE2 H 6.643 0.030 1 1062 99 99 TYR C C 174.450 0.300 1 1063 99 99 TYR CA C 57.617 0.300 1 1064 99 99 TYR CB C 38.514 0.300 1 1065 99 99 TYR CD1 C 132.943 0.300 1 1066 99 99 TYR CD2 C 132.943 0.300 1 1067 99 99 TYR CE1 C 118.165 0.300 1 1068 99 99 TYR CE2 C 118.165 0.300 1 1069 99 99 TYR N N 122.840 0.300 1 1070 100 100 ASP HA H 4.696 0.030 1 1071 100 100 ASP HB2 H 2.661 0.030 2 1072 100 100 ASP HB3 H 2.516 0.030 2 1073 100 100 ASP CA C 52.954 0.300 1 1074 100 100 ASP CB C 41.121 0.300 1 1075 101 101 GLY H H 4.995 0.030 1 1076 101 101 GLY HA2 H 4.099 0.030 2 1077 101 101 GLY HA3 H 3.491 0.030 2 1078 101 101 GLY C C 173.467 0.300 1 1079 101 101 GLY CA C 44.450 0.300 1 1080 102 102 GLY H H 8.611 0.030 1 1081 102 102 GLY HA2 H 4.072 0.030 2 1082 102 102 GLY HA3 H 4.028 0.030 2 1083 102 102 GLY C C 175.748 0.300 1 1084 102 102 GLY CA C 45.579 0.300 1 1085 102 102 GLY N N 104.715 0.300 1 1086 103 103 ARG H H 9.031 0.030 1 1087 103 103 ARG HA H 4.603 0.030 1 1088 103 103 ARG HB2 H 2.276 0.030 2 1089 103 103 ARG HB3 H 1.742 0.030 2 1090 103 103 ARG HD2 H 3.299 0.030 2 1091 103 103 ARG HD3 H 3.199 0.030 2 1092 103 103 ARG HG2 H 1.864 0.030 2 1093 103 103 ARG HG3 H 1.539 0.030 2 1094 103 103 ARG C C 174.919 0.300 1 1095 103 103 ARG CA C 55.662 0.300 1 1096 103 103 ARG CB C 29.225 0.300 1 1097 103 103 ARG CD C 44.180 0.300 1 1098 103 103 ARG CG C 28.888 0.300 1 1099 103 103 ARG N N 123.396 0.300 1 1100 104 104 THR H H 7.616 0.030 1 1101 104 104 THR HA H 4.709 0.030 1 1102 104 104 THR HB H 4.434 0.030 1 1103 104 104 THR HG2 H 1.230 0.030 1 1104 104 104 THR C C 175.212 0.300 1 1105 104 104 THR CA C 59.841 0.300 1 1106 104 104 THR CB C 71.959 0.300 1 1107 104 104 THR CG2 C 21.583 0.300 1 1108 104 104 THR N N 107.300 0.300 1 1109 105 105 ARG H H 9.980 0.030 1 1110 105 105 ARG HA H 3.919 0.030 1 1111 105 105 ARG HB2 H 2.045 0.030 2 1112 105 105 ARG HB3 H 1.937 0.030 2 1113 105 105 ARG HD2 H 3.333 0.030 2 1114 105 105 ARG HD3 H 2.984 0.030 2 1115 105 105 ARG HG2 H 1.711 0.030 2 1116 105 105 ARG HG3 H 1.589 0.030 2 1117 105 105 ARG C C 176.789 0.300 1 1118 105 105 ARG CA C 60.098 0.300 1 1119 105 105 ARG CB C 29.464 0.300 1 1120 105 105 ARG CD C 43.350 0.300 1 1121 105 105 ARG CG C 24.771 0.300 1 1122 105 105 ARG N N 122.554 0.300 1 1123 106 106 SER H H 8.320 0.030 1 1124 106 106 SER HA H 4.065 0.030 1 1125 106 106 SER HB2 H 3.822 0.030 2 1126 106 106 SER C C 177.314 0.300 1 1127 106 106 SER CA C 61.757 0.300 1 1128 106 106 SER CB C 62.440 0.300 1 1129 106 106 SER N N 112.265 0.300 1 1130 107 107 ASP H H 7.414 0.030 1 1131 107 107 ASP HA H 4.415 0.030 1 1132 107 107 ASP HB2 H 2.806 0.030 2 1133 107 107 ASP HB3 H 2.749 0.030 2 1134 107 107 ASP C C 178.224 0.300 1 1135 107 107 ASP CA C 57.589 0.300 1 1136 107 107 ASP CB C 41.612 0.300 1 1137 107 107 ASP N N 122.119 0.300 1 1138 108 108 ILE H H 7.988 0.030 1 1139 108 108 ILE HA H 3.447 0.030 1 1140 108 108 ILE HB H 1.528 0.030 1 1141 108 108 ILE HD1 H 0.846 0.030 1 1142 108 108 ILE HG12 H 2.088 0.030 2 1143 108 108 ILE HG13 H 0.856 0.030 2 1144 108 108 ILE HG2 H 0.452 0.030 1 1145 108 108 ILE C C 177.627 0.300 1 1146 108 108 ILE CA C 65.368 0.300 1 1147 108 108 ILE CB C 38.839 0.300 1 1148 108 108 ILE CD1 C 14.251 0.300 1 1149 108 108 ILE CG1 C 29.249 0.300 1 1150 108 108 ILE CG2 C 19.041 0.300 1 1151 108 108 ILE N N 122.046 0.300 1 1152 109 109 VAL H H 8.425 0.030 1 1153 109 109 VAL HA H 3.161 0.030 1 1154 109 109 VAL HB H 1.976 0.030 1 1155 109 109 VAL HG1 H 0.778 0.030 1 1156 109 109 VAL HG2 H 1.001 0.030 1 1157 109 109 VAL C C 177.446 0.300 1 1158 109 109 VAL CA C 66.940 0.300 1 1159 109 109 VAL CB C 31.615 0.300 1 1160 109 109 VAL CG1 C 21.042 0.300 2 1161 109 109 VAL CG2 C 23.788 0.300 2 1162 109 109 VAL N N 118.471 0.300 1 1163 110 110 SER H H 7.774 0.030 1 1164 110 110 SER HA H 4.074 0.030 1 1165 110 110 SER HB2 H 4.064 0.030 2 1166 110 110 SER HB3 H 4.030 0.030 2 1167 110 110 SER C C 177.064 0.300 1 1168 110 110 SER CA C 62.319 0.300 1 1169 110 110 SER CB C 62.729 0.300 1 1170 110 110 SER N N 112.413 0.300 1 1171 111 111 ARG H H 7.721 0.030 1 1172 111 111 ARG HA H 4.363 0.030 1 1173 111 111 ARG HB2 H 2.176 0.030 2 1174 111 111 ARG HB3 H 2.038 0.030 2 1175 111 111 ARG HD2 H 3.651 0.030 2 1176 111 111 ARG HD3 H 3.423 0.030 2 1177 111 111 ARG HG2 H 1.812 0.030 2 1178 111 111 ARG HG3 H 1.575 0.030 2 1179 111 111 ARG C C 178.133 0.300 1 1180 111 111 ARG CA C 57.236 0.300 1 1181 111 111 ARG CB C 29.170 0.300 1 1182 111 111 ARG CD C 41.772 0.300 1 1183 111 111 ARG CG C 26.595 0.300 1 1184 111 111 ARG N N 120.279 0.300 1 1185 112 112 ALA H H 8.402 0.030 1 1186 112 112 ALA HA H 3.976 0.030 1 1187 112 112 ALA HB H 1.341 0.030 1 1188 112 112 ALA C C 179.578 0.300 1 1189 112 112 ALA CA C 55.428 0.300 1 1190 112 112 ALA CB C 20.185 0.300 1 1191 112 112 ALA N N 121.817 0.300 1 1192 113 113 LEU H H 8.517 0.030 1 1193 113 113 LEU HA H 4.100 0.030 1 1194 113 113 LEU HB2 H 1.967 0.030 2 1195 113 113 LEU HB3 H 1.600 0.030 2 1196 113 113 LEU HD1 H 0.826 0.030 1 1197 113 113 LEU HD2 H 0.653 0.030 1 1198 113 113 LEU HG H 1.881 0.030 1 1199 113 113 LEU C C 180.377 0.300 1 1200 113 113 LEU CA C 57.364 0.300 1 1201 113 113 LEU CB C 40.105 0.300 1 1202 113 113 LEU CD1 C 25.160 0.300 2 1203 113 113 LEU CD2 C 21.970 0.300 2 1204 113 113 LEU CG C 26.999 0.300 1 1205 113 113 LEU N N 116.655 0.300 1 1206 114 114 ASP H H 7.823 0.030 1 1207 114 114 ASP HA H 4.555 0.030 1 1208 114 114 ASP HB2 H 2.977 0.030 2 1209 114 114 ASP HB3 H 2.807 0.030 2 1210 114 114 ASP C C 178.658 0.300 1 1211 114 114 ASP CA C 57.233 0.300 1 1212 114 114 ASP CB C 40.594 0.300 1 1213 114 114 ASP N N 122.602 0.300 1 1214 115 115 LEU H H 7.975 0.030 1 1215 115 115 LEU HA H 4.159 0.030 1 1216 115 115 LEU HB2 H 2.148 0.030 2 1217 115 115 LEU HB3 H 1.390 0.030 2 1218 115 115 LEU HD1 H 0.888 0.030 1 1219 115 115 LEU HD2 H 0.927 0.030 1 1220 115 115 LEU HG H 1.902 0.030 1 1221 115 115 LEU C C 178.669 0.300 1 1222 115 115 LEU CA C 57.053 0.300 1 1223 115 115 LEU CB C 42.194 0.300 1 1224 115 115 LEU CD1 C 26.558 0.300 2 1225 115 115 LEU CD2 C 23.143 0.300 2 1226 115 115 LEU CG C 26.928 0.300 1 1227 115 115 LEU N N 120.091 0.300 1 1228 116 116 PHE H H 8.160 0.030 1 1229 116 116 PHE HA H 4.385 0.030 1 1230 116 116 PHE HB2 H 3.302 0.030 2 1231 116 116 PHE HB3 H 3.147 0.030 2 1232 116 116 PHE HD1 H 7.193 0.030 1 1233 116 116 PHE HD2 H 7.193 0.030 1 1234 116 116 PHE HE1 H 7.369 0.030 1 1235 116 116 PHE HE2 H 7.369 0.030 1 1236 116 116 PHE HZ H 7.308 0.030 1 1237 116 116 PHE C C 176.071 0.300 1 1238 116 116 PHE CA C 58.152 0.300 1 1239 116 116 PHE CB C 40.105 0.300 1 1240 116 116 PHE CD1 C 131.249 0.300 1 1241 116 116 PHE CD2 C 131.249 0.300 1 1242 116 116 PHE CE1 C 131.846 0.300 1 1243 116 116 PHE CE2 C 131.846 0.300 1 1244 116 116 PHE CZ C 130.068 0.300 1 1245 116 116 PHE N N 119.749 0.300 1 1246 117 117 SER H H 8.019 0.030 1 1247 117 117 SER HB2 H 3.915 0.030 1 1248 117 117 SER HB3 H 3.915 0.030 1 1249 117 117 SER C C 175.090 0.300 1 1250 117 117 SER CA C 59.717 0.300 1 1251 117 117 SER CB C 63.516 0.300 1 1252 117 117 SER N N 115.805 0.300 1 1253 118 118 ASP H H 7.922 0.030 1 1254 118 118 ASP HA H 4.491 0.030 1 1255 118 118 ASP HB2 H 2.672 0.030 2 1256 118 118 ASP HB3 H 2.562 0.030 2 1257 118 118 ASP C C 176.202 0.300 1 1258 118 118 ASP CA C 55.072 0.300 1 1259 118 118 ASP CB C 41.036 0.300 1 1260 118 118 ASP N N 121.183 0.300 1 1261 119 119 ASN H H 7.857 0.030 1 1262 119 119 ASN HA H 4.686 0.030 1 1263 119 119 ASN HB2 H 2.765 0.030 2 1264 119 119 ASN HB3 H 2.606 0.030 2 1265 119 119 ASN HD21 H 7.691 0.030 2 1266 119 119 ASN HD22 H 7.166 0.030 2 1267 119 119 ASN C C 174.151 0.300 1 1268 119 119 ASN CA C 53.333 0.300 1 1269 119 119 ASN CB C 39.762 0.300 1 1270 119 119 ASN N N 117.894 0.300 1 1271 119 119 ASN ND2 N 113.784 0.300 1 1272 120 120 ALA H H 7.790 0.030 1 1273 120 120 ALA HA H 4.478 0.030 1 1274 120 120 ALA HB H 1.223 0.030 1 1275 120 120 ALA C C 174.833 0.300 1 1276 120 120 ALA CA C 50.718 0.300 1 1277 120 120 ALA CB C 18.016 0.300 1 1278 120 120 ALA N N 125.156 0.300 1 1279 121 121 PRO HA H 4.696 0.030 1 1280 121 121 PRO HB2 H 2.315 0.030 2 1281 121 121 PRO HB3 H 1.874 0.030 2 1282 121 121 PRO HD2 H 3.764 0.030 2 1283 121 121 PRO HD3 H 3.579 0.030 2 1284 121 121 PRO HG2 H 2.034 0.030 1 1285 121 121 PRO HG3 H 2.034 0.030 1 1286 121 121 PRO CA C 61.216 0.300 1 1287 121 121 PRO CB C 30.664 0.300 1 1288 121 121 PRO CD C 50.340 0.300 1 1289 121 121 PRO CG C 27.396 0.300 1 1290 122 122 PRO HA H 4.696 0.030 1 1291 122 122 PRO HB2 H 2.350 0.030 2 1292 122 122 PRO HB3 H 1.933 0.030 2 1293 122 122 PRO HD2 H 3.825 0.030 2 1294 122 122 PRO HD3 H 3.606 0.030 2 1295 122 122 PRO CA C 61.216 0.300 1 1296 122 122 PRO CB C 30.826 0.300 1 1297 122 122 PRO CD C 50.342 0.300 1 1298 122 122 PRO CG C 27.551 0.300 1 1299 123 123 PRO HA H 4.360 0.030 1 1300 123 123 PRO HB2 H 2.287 0.030 2 1301 123 123 PRO HB3 H 1.880 0.030 2 1302 123 123 PRO HD2 H 3.819 0.030 2 1303 123 123 PRO HD3 H 3.666 0.030 2 1304 123 123 PRO HG2 H 2.025 0.030 1 1305 123 123 PRO HG3 H 2.025 0.030 1 1306 123 123 PRO C C 177.087 0.300 1 1307 123 123 PRO CA C 63.181 0.300 1 1308 123 123 PRO CB C 32.032 0.300 1 1309 123 123 PRO CD C 50.370 0.300 1 1310 123 123 PRO CG C 27.425 0.300 1 1311 124 124 GLU H H 8.554 0.030 1 1312 124 124 GLU HA H 4.214 0.030 1 1313 124 124 GLU HB2 H 1.994 0.030 2 1314 124 124 GLU HB3 H 1.911 0.030 2 1315 124 124 GLU HG2 H 2.232 0.030 2 1316 124 124 GLU C C 176.384 0.300 1 1317 124 124 GLU CA C 56.717 0.300 1 1318 124 124 GLU CB C 30.105 0.300 1 1319 124 124 GLU CG C 36.347 0.300 1 1320 124 124 GLU N N 120.553 0.300 1 1321 125 125 LEU H H 8.233 0.030 1 1322 125 125 LEU HA H 4.359 0.030 1 1323 125 125 LEU HB2 H 1.600 0.030 1 1324 125 125 LEU HB3 H 1.600 0.030 1 1325 125 125 LEU HD1 H 0.911 0.030 1 1326 125 125 LEU HD2 H 0.852 0.030 1 1327 125 125 LEU HG H 1.581 0.030 1 1328 125 125 LEU C C 177.031 0.300 1 1329 125 125 LEU CA C 54.979 0.300 1 1330 125 125 LEU CB C 42.255 0.300 1 1331 125 125 LEU CD1 C 24.844 0.300 2 1332 125 125 LEU CD2 C 23.613 0.300 2 1333 125 125 LEU CG C 26.912 0.300 1 1334 125 125 LEU N N 123.480 0.300 1 1335 126 126 LEU H H 8.187 0.030 1 1336 126 126 LEU HA H 4.360 0.030 1 1337 126 126 LEU HB2 H 1.600 0.030 1 1338 126 126 LEU HB3 H 1.600 0.030 1 1339 126 126 LEU HD1 H 0.909 0.030 1 1340 126 126 LEU HD2 H 0.850 0.030 1 1341 126 126 LEU HG H 1.583 0.030 1 1342 126 126 LEU C C 177.334 0.300 1 1343 126 126 LEU CA C 55.101 0.300 1 1344 126 126 LEU CB C 42.315 0.300 1 1345 126 126 LEU CD1 C 24.817 0.300 2 1346 126 126 LEU CD2 C 23.556 0.300 2 1347 126 126 LEU CG C 27.082 0.300 1 1348 126 126 LEU N N 123.597 0.300 1 1349 127 127 GLU H H 8.385 0.030 1 1350 127 127 GLU HA H 4.306 0.030 1 1351 127 127 GLU HB2 H 2.059 0.030 2 1352 127 127 GLU HB3 H 1.936 0.030 2 1353 127 127 GLU HG2 H 2.240 0.030 2 1354 127 127 GLU C C 176.415 0.300 1 1355 127 127 GLU CA C 56.553 0.300 1 1356 127 127 GLU CB C 30.348 0.300 1 1357 127 127 GLU CG C 36.210 0.300 1 1358 127 127 GLU N N 121.968 0.300 1 1359 128 128 SER H H 8.337 0.030 1 1360 128 128 SER HA H 4.475 0.030 1 1361 128 128 SER HB2 H 3.841 0.030 2 1362 128 128 SER C C 174.616 0.300 1 1363 128 128 SER CA C 58.333 0.300 1 1364 128 128 SER CB C 63.866 0.300 1 1365 128 128 SER N N 116.947 0.300 1 1366 129 129 GLY H H 8.255 0.030 1 1367 129 129 GLY HA2 H 4.176 0.030 2 1368 129 129 GLY HA3 H 4.071 0.030 2 1369 129 129 GLY C C 171.803 0.300 1 1370 129 129 GLY CA C 44.608 0.300 1 1371 129 129 GLY N N 110.753 0.300 1 1372 130 130 PRO HD2 H 3.625 0.030 2 1373 130 130 PRO CA C 63.223 0.300 1 1374 130 130 PRO CB C 32.106 0.300 1 1375 130 130 PRO CD C 49.765 0.300 1 1376 130 130 PRO CG C 27.087 0.300 1 stop_ save_