data_11285 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the SH3 domain of mouse peroxisomal biogenesis factor 13 ; _BMRB_accession_number 11285 _BMRB_flat_file_name bmr11285.str _Entry_type original _Submission_date 2010-08-09 _Accession_date 2010-08-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yoneyama M. . . 2 Sato M. . . 3 Tochio N. . . 4 Koshiba S. . . 5 Inoue M. . . 6 Kigawa T. . . 7 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" 488 "13C chemical shifts" 343 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-18 original author . stop_ _Original_release_date 2011-08-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the SH3 domain of mouse peroxisomal biogenesis factor 13' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yoneyama M. . . 2 Sato M. . . 3 Tochio N. . . 4 Koshiba S. . . 5 Inoue M. . . 6 Kigawa T. . . 7 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 'peroxisomal biogenesis factor 13' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SH3 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 'SH3 domain' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; GSSGSSGTNWASGEDDHVVA RAEYDFVAVSDEEISFRAGD MLNLALKEQQPKVRGWLLAS LDGQTTGLIPANYVKILGKR RGRKTIESGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 THR 9 ASN 10 TRP 11 ALA 12 SER 13 GLY 14 GLU 15 ASP 16 ASP 17 HIS 18 VAL 19 VAL 20 ALA 21 ARG 22 ALA 23 GLU 24 TYR 25 ASP 26 PHE 27 VAL 28 ALA 29 VAL 30 SER 31 ASP 32 GLU 33 GLU 34 ILE 35 SER 36 PHE 37 ARG 38 ALA 39 GLY 40 ASP 41 MET 42 LEU 43 ASN 44 LEU 45 ALA 46 LEU 47 LYS 48 GLU 49 GLN 50 GLN 51 PRO 52 LYS 53 VAL 54 ARG 55 GLY 56 TRP 57 LEU 58 LEU 59 ALA 60 SER 61 LEU 62 ASP 63 GLY 64 GLN 65 THR 66 THR 67 GLY 68 LEU 69 ILE 70 PRO 71 ALA 72 ASN 73 TYR 74 VAL 75 LYS 76 ILE 77 LEU 78 GLY 79 LYS 80 ARG 81 ARG 82 GLY 83 ARG 84 LYS 85 THR 86 ILE 87 GLU 88 SER 89 GLY 90 PRO 91 SER 92 SER 93 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 1WXU "Solution Structure Of The Sh3 Domain Of Mouse Peroxisomal Biogenesis Factor 13" 100.00 93 100.00 100.00 1.13e-59 DBJ BAA88906 "PEX13 [Cricetulus griseus]" 86.02 405 97.50 98.75 3.26e-46 GB EGW11607 "Peroxisomal membrane protein PEX13 [Cricetulus griseus]" 86.02 376 97.50 98.75 1.62e-46 GB ELW63346 "Peroxisomal membrane protein PEX13 [Tupaia chinensis]" 82.80 389 97.40 98.70 2.24e-44 GB ERE88484 "peroxisomal membrane protein PEX13 [Cricetulus griseus]" 86.02 405 97.50 98.75 3.26e-46 REF NP_001233734 "peroxisome biogenesis factor 13 [Cricetulus griseus]" 86.02 405 97.50 98.75 3.26e-46 REF XP_008842699 "PREDICTED: peroxisome biogenesis factor 13 isoform X1 [Nannospalax galili]" 86.02 403 97.50 98.75 1.98e-46 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 'house mouse' 10090 Eukaryota Metazoa Mus musculus 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 . P040802-03 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.09mM SH3 domain U-15N, {13C;} 20mM {d-Tris-HCl;} 200mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 10%D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.09 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 200 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20020425 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 0.921 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 700 _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_4D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 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' 220 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS 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' '4D 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 'SH3 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 4.574 0.030 1 2 6 6 SER HB2 H 3.962 0.030 1 3 6 6 SER HB3 H 3.962 0.030 1 4 6 6 SER C C 175.066 0.300 1 5 6 6 SER CA C 58.707 0.300 1 6 6 6 SER CB C 63.875 0.300 1 7 7 7 GLY H H 8.501 0.030 1 8 7 7 GLY HA2 H 4.120 0.030 1 9 7 7 GLY HA3 H 4.120 0.030 1 10 7 7 GLY C C 174.702 0.300 1 11 7 7 GLY CA C 45.722 0.300 1 12 7 7 GLY N N 110.945 0.300 1 13 8 8 THR H H 8.092 0.030 1 14 8 8 THR HA H 4.532 0.030 1 15 8 8 THR HB H 4.403 0.030 1 16 8 8 THR HG2 H 1.208 0.030 1 17 8 8 THR C C 175.527 0.300 1 18 8 8 THR CA C 61.179 0.300 1 19 8 8 THR CB C 69.840 0.300 1 20 8 8 THR CG2 C 21.885 0.300 1 21 8 8 THR N N 110.763 0.300 1 22 9 9 ASN H H 9.747 0.030 1 23 9 9 ASN HA H 4.955 0.030 1 24 9 9 ASN HB2 H 2.912 0.030 2 25 9 9 ASN HB3 H 2.642 0.030 2 26 9 9 ASN HD21 H 7.719 0.030 2 27 9 9 ASN HD22 H 6.901 0.030 2 28 9 9 ASN C C 175.673 0.300 1 29 9 9 ASN CA C 53.356 0.300 1 30 9 9 ASN CB C 37.489 0.300 1 31 9 9 ASN N N 123.685 0.300 1 32 9 9 ASN ND2 N 114.046 0.300 1 33 10 10 TRP H H 7.288 0.030 1 34 10 10 TRP HA H 4.196 0.030 1 35 10 10 TRP HB2 H 3.466 0.030 2 36 10 10 TRP HB3 H 3.374 0.030 2 37 10 10 TRP HD1 H 7.689 0.030 1 38 10 10 TRP HE1 H 10.527 0.030 1 39 10 10 TRP HE3 H 6.812 0.030 1 40 10 10 TRP HH2 H 6.866 0.030 1 41 10 10 TRP HZ2 H 7.403 0.030 1 42 10 10 TRP HZ3 H 7.084 0.030 1 43 10 10 TRP C C 178.185 0.300 1 44 10 10 TRP CA C 57.599 0.300 1 45 10 10 TRP CB C 28.208 0.300 1 46 10 10 TRP CD1 C 128.914 0.300 1 47 10 10 TRP CE3 C 120.213 0.300 1 48 10 10 TRP CH2 C 123.779 0.300 1 49 10 10 TRP CZ2 C 114.634 0.300 1 50 10 10 TRP CZ3 C 121.610 0.300 1 51 10 10 TRP N N 120.055 0.300 1 52 10 10 TRP NE1 N 130.608 0.300 1 53 11 11 ALA H H 6.924 0.030 1 54 11 11 ALA HA H 3.303 0.030 1 55 11 11 ALA HB H 0.192 0.030 1 56 11 11 ALA C C 178.246 0.300 1 57 11 11 ALA CA C 56.601 0.300 1 58 11 11 ALA CB C 16.321 0.300 1 59 11 11 ALA N N 125.837 0.300 1 60 12 12 SER H H 7.302 0.030 1 61 12 12 SER HA H 4.242 0.030 1 62 12 12 SER HB2 H 4.042 0.030 2 63 12 12 SER HB3 H 3.809 0.030 2 64 12 12 SER C C 176.474 0.300 1 65 12 12 SER CA C 57.666 0.300 1 66 12 12 SER CB C 63.985 0.300 1 67 12 12 SER N N 108.406 0.300 1 68 13 13 GLY H H 7.364 0.030 1 69 13 13 GLY HA2 H 3.942 0.030 2 70 13 13 GLY HA3 H 2.904 0.030 2 71 13 13 GLY C C 173.779 0.300 1 72 13 13 GLY CA C 44.973 0.300 1 73 13 13 GLY N N 109.620 0.300 1 74 14 14 GLU H H 7.829 0.030 1 75 14 14 GLU HA H 4.008 0.030 1 76 14 14 GLU HB2 H 2.027 0.030 2 77 14 14 GLU HB3 H 1.945 0.030 2 78 14 14 GLU HG2 H 2.273 0.030 2 79 14 14 GLU HG3 H 2.157 0.030 2 80 14 14 GLU C C 175.648 0.300 1 81 14 14 GLU CA C 59.490 0.300 1 82 14 14 GLU CB C 30.446 0.300 1 83 14 14 GLU CG C 36.992 0.300 1 84 14 14 GLU N N 121.214 0.300 1 85 15 15 ASP H H 7.042 0.030 1 86 15 15 ASP HA H 5.211 0.030 1 87 15 15 ASP HB2 H 2.977 0.030 2 88 15 15 ASP HB3 H 1.965 0.030 2 89 15 15 ASP CA C 52.069 0.300 1 90 15 15 ASP CB C 44.348 0.300 1 91 15 15 ASP N N 114.583 0.300 1 92 16 16 ASP H H 8.835 0.030 1 93 16 16 ASP HA H 4.733 0.030 1 94 16 16 ASP HB2 H 2.728 0.030 2 95 16 16 ASP HB3 H 2.626 0.030 2 96 16 16 ASP C C 173.609 0.300 1 97 16 16 ASP CA C 55.780 0.300 1 98 16 16 ASP CB C 41.267 0.300 1 99 16 16 ASP N N 121.490 0.300 1 100 17 17 HIS H H 8.203 0.030 1 101 17 17 HIS HA H 4.934 0.030 1 102 17 17 HIS HB2 H 3.621 0.030 2 103 17 17 HIS HB3 H 3.413 0.030 2 104 17 17 HIS HD2 H 6.698 0.030 1 105 17 17 HIS HE1 H 7.766 0.030 1 106 17 17 HIS C C 171.606 0.300 1 107 17 17 HIS CA C 55.654 0.300 1 108 17 17 HIS CB C 31.251 0.300 1 109 17 17 HIS CD2 C 127.282 0.300 1 110 17 17 HIS CE1 C 138.223 0.300 1 111 17 17 HIS N N 115.656 0.300 1 112 18 18 VAL H H 8.727 0.030 1 113 18 18 VAL HA H 4.552 0.030 1 114 18 18 VAL HB H 1.707 0.030 1 115 18 18 VAL HG1 H 0.872 0.030 1 116 18 18 VAL HG2 H 0.872 0.030 1 117 18 18 VAL C C 174.640 0.300 1 118 18 18 VAL CA C 60.969 0.300 1 119 18 18 VAL CB C 34.202 0.300 1 120 18 18 VAL CG1 C 22.933 0.300 1 121 18 18 VAL CG2 C 22.933 0.300 1 122 18 18 VAL N N 120.571 0.300 1 123 19 19 VAL H H 8.423 0.030 1 124 19 19 VAL HA H 5.287 0.030 1 125 19 19 VAL HB H 1.918 0.030 1 126 19 19 VAL HG1 H 1.061 0.030 1 127 19 19 VAL HG2 H 1.110 0.030 1 128 19 19 VAL C C 174.641 0.300 1 129 19 19 VAL CA C 60.951 0.300 1 130 19 19 VAL CB C 34.362 0.300 1 131 19 19 VAL CG1 C 22.303 0.300 2 132 19 19 VAL CG2 C 22.463 0.300 2 133 19 19 VAL N N 124.784 0.300 1 134 20 20 ALA H H 9.100 0.030 1 135 20 20 ALA HA H 5.186 0.030 1 136 20 20 ALA HB H 1.043 0.030 1 137 20 20 ALA C C 173.755 0.300 1 138 20 20 ALA CA C 50.051 0.300 1 139 20 20 ALA CB C 24.329 0.300 1 140 20 20 ALA N N 127.926 0.300 1 141 21 21 ARG H H 8.725 0.030 1 142 21 21 ARG HA H 5.245 0.030 1 143 21 21 ARG HB2 H 1.673 0.030 2 144 21 21 ARG HB3 H 1.525 0.030 2 145 21 21 ARG HD2 H 3.167 0.030 1 146 21 21 ARG HD3 H 3.167 0.030 1 147 21 21 ARG HG2 H 1.481 0.030 1 148 21 21 ARG HG3 H 1.481 0.030 1 149 21 21 ARG C C 176.450 0.300 1 150 21 21 ARG CA C 53.714 0.300 1 151 21 21 ARG CB C 34.128 0.300 1 152 21 21 ARG CD C 43.560 0.300 1 153 21 21 ARG CG C 27.382 0.300 1 154 21 21 ARG N N 120.387 0.300 1 155 22 22 ALA H H 9.404 0.030 1 156 22 22 ALA HA H 4.400 0.030 1 157 22 22 ALA HB H 1.636 0.030 1 158 22 22 ALA C C 178.623 0.300 1 159 22 22 ALA CA C 53.040 0.300 1 160 22 22 ALA CB C 21.575 0.300 1 161 22 22 ALA N N 130.171 0.300 1 162 23 23 GLU H H 9.365 0.030 1 163 23 23 GLU HA H 4.303 0.030 1 164 23 23 GLU HB2 H 1.366 0.030 1 165 23 23 GLU HB3 H 1.366 0.030 1 166 23 23 GLU HG2 H 1.921 0.030 2 167 23 23 GLU HG3 H 1.875 0.030 2 168 23 23 GLU C C 174.702 0.300 1 169 23 23 GLU CA C 56.515 0.300 1 170 23 23 GLU CB C 31.705 0.300 1 171 23 23 GLU CG C 36.254 0.300 1 172 23 23 GLU N N 124.696 0.300 1 173 24 24 TYR H H 7.265 0.030 1 174 24 24 TYR HA H 4.838 0.030 1 175 24 24 TYR HB2 H 3.192 0.030 2 176 24 24 TYR HB3 H 2.324 0.030 2 177 24 24 TYR HD1 H 6.777 0.030 1 178 24 24 TYR HD2 H 6.777 0.030 1 179 24 24 TYR HE1 H 6.704 0.030 1 180 24 24 TYR HE2 H 6.704 0.030 1 181 24 24 TYR C C 173.269 0.300 1 182 24 24 TYR CA C 55.026 0.300 1 183 24 24 TYR CB C 43.070 0.300 1 184 24 24 TYR CD1 C 133.486 0.300 1 185 24 24 TYR CD2 C 133.486 0.300 1 186 24 24 TYR CE1 C 117.907 0.300 1 187 24 24 TYR CE2 C 117.907 0.300 1 188 24 24 TYR N N 114.509 0.300 1 189 25 25 ASP H H 8.386 0.030 1 190 25 25 ASP HA H 4.707 0.030 1 191 25 25 ASP HB2 H 2.725 0.030 2 192 25 25 ASP HB3 H 2.645 0.030 2 193 25 25 ASP C C 175.746 0.300 1 194 25 25 ASP CA C 54.602 0.300 1 195 25 25 ASP CB C 42.126 0.300 1 196 25 25 ASP N N 117.593 0.300 1 197 26 26 PHE H H 8.495 0.030 1 198 26 26 PHE HA H 4.674 0.030 1 199 26 26 PHE HB2 H 2.465 0.030 2 200 26 26 PHE HB3 H 0.976 0.030 2 201 26 26 PHE HD1 H 7.170 0.030 1 202 26 26 PHE HD2 H 7.170 0.030 1 203 26 26 PHE HE1 H 7.371 0.030 1 204 26 26 PHE HE2 H 7.371 0.030 1 205 26 26 PHE HZ H 7.594 0.030 1 206 26 26 PHE CA C 57.729 0.300 1 207 26 26 PHE CB C 43.200 0.300 1 208 26 26 PHE CD1 C 132.709 0.300 1 209 26 26 PHE CD2 C 132.709 0.300 1 210 26 26 PHE CE1 C 131.263 0.300 1 211 26 26 PHE CE2 C 131.263 0.300 1 212 26 26 PHE CZ C 129.989 0.300 1 213 26 26 PHE N N 120.766 0.300 1 214 27 27 VAL H H 7.460 0.030 1 215 27 27 VAL HA H 3.856 0.030 1 216 27 27 VAL HB H 1.601 0.030 1 217 27 27 VAL HG1 H 0.768 0.030 1 218 27 27 VAL HG2 H 0.717 0.030 1 219 27 27 VAL CA C 60.318 0.300 1 220 27 27 VAL CB C 32.521 0.300 1 221 27 27 VAL CG1 C 20.750 0.300 2 222 27 27 VAL CG2 C 20.805 0.300 2 223 27 27 VAL N N 128.935 0.300 1 224 28 28 ALA H H 8.171 0.030 1 225 28 28 ALA HA H 3.930 0.030 1 226 28 28 ALA HB H 1.260 0.030 1 227 28 28 ALA CA C 52.499 0.300 1 228 28 28 ALA CB C 20.644 0.300 1 229 28 28 ALA N N 128.795 0.300 1 230 29 29 VAL H H 8.831 0.030 1 231 29 29 VAL HA H 4.147 0.030 1 232 29 29 VAL HB H 2.280 0.030 1 233 29 29 VAL HG1 H 0.988 0.030 1 234 29 29 VAL HG2 H 0.904 0.030 1 235 29 29 VAL CA C 62.327 0.300 1 236 29 29 VAL CB C 32.813 0.300 1 237 29 29 VAL CG1 C 20.792 0.300 2 238 29 29 VAL CG2 C 21.150 0.300 2 239 29 29 VAL N N 118.972 0.300 1 240 30 30 SER H H 7.741 0.030 1 241 30 30 SER HA H 4.738 0.030 1 242 30 30 SER HB2 H 4.038 0.030 2 243 30 30 SER HB3 H 3.673 0.030 2 244 30 30 SER CA C 56.551 0.300 1 245 30 30 SER CB C 65.855 0.300 1 246 30 30 SER N N 116.021 0.300 1 247 31 31 ASP H H 8.658 0.030 1 248 31 31 ASP HA H 4.561 0.030 1 249 31 31 ASP HB2 H 2.774 0.030 1 250 31 31 ASP HB3 H 2.774 0.030 1 251 31 31 ASP C C 176.595 0.300 1 252 31 31 ASP CA C 56.067 0.300 1 253 31 31 ASP CB C 40.386 0.300 1 254 31 31 ASP N N 120.685 0.300 1 255 32 32 GLU H H 8.187 0.030 1 256 32 32 GLU HA H 4.409 0.030 1 257 32 32 GLU HB2 H 2.138 0.030 2 258 32 32 GLU HB3 H 1.850 0.030 2 259 32 32 GLU HG2 H 2.254 0.030 1 260 32 32 GLU HG3 H 2.254 0.030 1 261 32 32 GLU C C 176.692 0.300 1 262 32 32 GLU CA C 56.978 0.300 1 263 32 32 GLU CB C 30.507 0.300 1 264 32 32 GLU CG C 36.832 0.300 1 265 32 32 GLU N N 116.676 0.300 1 266 33 33 GLU H H 7.467 0.030 1 267 33 33 GLU HA H 5.459 0.030 1 268 33 33 GLU HB2 H 2.501 0.030 2 269 33 33 GLU HB3 H 2.373 0.030 2 270 33 33 GLU HG2 H 2.445 0.030 2 271 33 33 GLU HG3 H 1.938 0.030 2 272 33 33 GLU C C 175.818 0.300 1 273 33 33 GLU CA C 54.953 0.300 1 274 33 33 GLU CB C 33.680 0.300 1 275 33 33 GLU CG C 36.080 0.300 1 276 33 33 GLU N N 120.167 0.300 1 277 34 34 ILE H H 7.558 0.030 1 278 34 34 ILE HA H 4.765 0.030 1 279 34 34 ILE HB H 2.011 0.030 1 280 34 34 ILE HD1 H 0.849 0.030 1 281 34 34 ILE HG12 H 1.635 0.030 2 282 34 34 ILE HG13 H 0.850 0.030 2 283 34 34 ILE HG2 H 0.918 0.030 1 284 34 34 ILE C C 173.998 0.300 1 285 34 34 ILE CA C 59.591 0.300 1 286 34 34 ILE CB C 41.231 0.300 1 287 34 34 ILE CD1 C 14.017 0.300 1 288 34 34 ILE CG1 C 25.964 0.300 1 289 34 34 ILE CG2 C 18.162 0.300 1 290 34 34 ILE N N 113.188 0.300 1 291 35 35 SER H H 7.747 0.030 1 292 35 35 SER HA H 4.828 0.030 1 293 35 35 SER HB2 H 4.156 0.030 2 294 35 35 SER HB3 H 3.739 0.030 2 295 35 35 SER C C 174.070 0.300 1 296 35 35 SER CA C 58.325 0.300 1 297 35 35 SER CB C 64.873 0.300 1 298 35 35 SER N N 115.249 0.300 1 299 36 36 PHE H H 8.627 0.030 1 300 36 36 PHE HA H 4.923 0.030 1 301 36 36 PHE HB2 H 3.499 0.030 2 302 36 36 PHE HB3 H 3.434 0.030 2 303 36 36 PHE HD1 H 7.104 0.030 1 304 36 36 PHE HD2 H 7.104 0.030 1 305 36 36 PHE HE1 H 7.515 0.030 1 306 36 36 PHE HE2 H 7.515 0.030 1 307 36 36 PHE HZ H 6.842 0.030 1 308 36 36 PHE C C 173.561 0.300 1 309 36 36 PHE CA C 57.169 0.300 1 310 36 36 PHE CB C 39.988 0.300 1 311 36 36 PHE CD1 C 133.320 0.300 1 312 36 36 PHE CD2 C 133.320 0.300 1 313 36 36 PHE CE1 C 131.909 0.300 1 314 36 36 PHE CE2 C 131.909 0.300 1 315 36 36 PHE CZ C 128.294 0.300 1 316 36 36 PHE N N 115.098 0.300 1 317 37 37 ARG H H 9.715 0.030 1 318 37 37 ARG HA H 5.050 0.030 1 319 37 37 ARG HB2 H 1.869 0.030 2 320 37 37 ARG HB3 H 1.804 0.030 2 321 37 37 ARG HD2 H 3.224 0.030 1 322 37 37 ARG HD3 H 3.224 0.030 1 323 37 37 ARG HG2 H 1.748 0.030 2 324 37 37 ARG HG3 H 1.635 0.030 2 325 37 37 ARG C C 175.904 0.300 1 326 37 37 ARG CA C 53.503 0.300 1 327 37 37 ARG CB C 33.017 0.300 1 328 37 37 ARG CD C 43.427 0.300 1 329 37 37 ARG CG C 27.163 0.300 1 330 37 37 ARG N N 120.955 0.300 1 331 38 38 ALA H H 9.206 0.030 1 332 38 38 ALA HA H 3.449 0.030 1 333 38 38 ALA HB H 1.161 0.030 1 334 38 38 ALA C C 178.416 0.300 1 335 38 38 ALA CA C 54.063 0.300 1 336 38 38 ALA CB C 17.947 0.300 1 337 38 38 ALA N N 123.299 0.300 1 338 39 39 GLY H H 8.862 0.030 1 339 39 39 GLY HA2 H 4.466 0.030 2 340 39 39 GLY HA3 H 3.439 0.030 2 341 39 39 GLY CA C 44.959 0.300 1 342 39 39 GLY N N 112.535 0.300 1 343 40 40 ASP H H 8.534 0.030 1 344 40 40 ASP HA H 4.638 0.030 1 345 40 40 ASP HB2 H 3.011 0.030 2 346 40 40 ASP HB3 H 2.538 0.030 2 347 40 40 ASP CA C 55.892 0.300 1 348 40 40 ASP CB C 41.744 0.300 1 349 40 40 ASP N N 122.035 0.300 1 350 41 41 MET H H 8.330 0.030 1 351 41 41 MET HA H 5.367 0.030 1 352 41 41 MET HB2 H 1.983 0.030 1 353 41 41 MET HB3 H 1.983 0.030 1 354 41 41 MET HE H 1.970 0.030 1 355 41 41 MET HG2 H 2.719 0.030 2 356 41 41 MET HG3 H 2.612 0.030 2 357 41 41 MET CA C 53.198 0.300 1 358 41 41 MET CB C 32.307 0.300 1 359 41 41 MET CE C 16.827 0.300 1 360 41 41 MET CG C 32.360 0.300 1 361 41 41 MET N N 118.184 0.300 1 362 42 42 LEU H H 9.105 0.030 1 363 42 42 LEU HA H 4.886 0.030 1 364 42 42 LEU HB2 H 1.380 0.030 2 365 42 42 LEU HB3 H 1.137 0.030 2 366 42 42 LEU HD1 H 0.229 0.030 1 367 42 42 LEU HD2 H 0.567 0.030 1 368 42 42 LEU HG H 1.410 0.030 1 369 42 42 LEU CA C 54.585 0.300 1 370 42 42 LEU CB C 45.901 0.300 1 371 42 42 LEU CD1 C 25.966 0.300 2 372 42 42 LEU CD2 C 26.471 0.300 2 373 42 42 LEU CG C 28.300 0.300 1 374 42 42 LEU N N 122.724 0.300 1 375 43 43 ASN H H 8.320 0.030 1 376 43 43 ASN HA H 5.788 0.030 1 377 43 43 ASN HB2 H 2.853 0.030 2 378 43 43 ASN HB3 H 2.697 0.030 2 379 43 43 ASN HD21 H 6.527 0.030 2 380 43 43 ASN HD22 H 6.176 0.030 2 381 43 43 ASN C C 174.969 0.300 1 382 43 43 ASN CA C 51.558 0.300 1 383 43 43 ASN CB C 39.656 0.300 1 384 43 43 ASN N N 118.854 0.300 1 385 43 43 ASN ND2 N 107.366 0.300 1 386 44 44 LEU H H 10.090 0.030 1 387 44 44 LEU HA H 4.935 0.030 1 388 44 44 LEU HB2 H 1.437 0.030 2 389 44 44 LEU HB3 H 1.371 0.030 2 390 44 44 LEU HD1 H 0.674 0.030 1 391 44 44 LEU HD2 H 0.674 0.030 1 392 44 44 LEU HG H 1.626 0.030 1 393 44 44 LEU CA C 53.786 0.300 1 394 44 44 LEU CB C 45.200 0.300 1 395 44 44 LEU CD1 C 26.687 0.300 2 396 44 44 LEU CD2 C 26.923 0.300 2 397 44 44 LEU CG C 28.407 0.300 1 398 44 44 LEU N N 121.918 0.300 1 399 45 45 ALA H H 5.143 0.030 1 400 45 45 ALA HA H 3.087 0.030 1 401 45 45 ALA HB H 0.061 0.030 1 402 45 45 ALA C C 177.761 0.300 1 403 45 45 ALA CA C 51.271 0.300 1 404 45 45 ALA CB C 16.863 0.300 1 405 46 46 LEU H H 8.497 0.030 1 406 46 46 LEU HA H 4.067 0.030 1 407 46 46 LEU HB2 H 1.684 0.030 1 408 46 46 LEU HB3 H 1.684 0.030 1 409 46 46 LEU HD1 H 0.946 0.030 1 410 46 46 LEU HD2 H 0.793 0.030 1 411 46 46 LEU HG H 1.754 0.030 1 412 46 46 LEU C C 178.562 0.300 1 413 46 46 LEU CA C 54.997 0.300 1 414 46 46 LEU CB C 41.392 0.300 1 415 46 46 LEU CD1 C 26.394 0.300 2 416 46 46 LEU CD2 C 22.497 0.300 2 417 46 46 LEU CG C 27.175 0.300 1 418 46 46 LEU N N 118.970 0.300 1 419 47 47 LYS H H 8.637 0.030 1 420 47 47 LYS HA H 3.768 0.030 1 421 47 47 LYS HB2 H 1.937 0.030 2 422 47 47 LYS HB3 H 1.753 0.030 2 423 47 47 LYS HD2 H 1.665 0.030 1 424 47 47 LYS HD3 H 1.665 0.030 1 425 47 47 LYS HE2 H 2.984 0.030 1 426 47 47 LYS HE3 H 2.984 0.030 1 427 47 47 LYS HG2 H 1.396 0.030 1 428 47 47 LYS HG3 H 1.396 0.030 1 429 47 47 LYS C C 178.829 0.300 1 430 47 47 LYS CA C 60.425 0.300 1 431 47 47 LYS CB C 32.465 0.300 1 432 47 47 LYS CD C 29.298 0.300 1 433 47 47 LYS CE C 42.169 0.300 1 434 47 47 LYS CG C 24.373 0.300 1 435 47 47 LYS N N 121.123 0.300 1 436 48 48 GLU H H 9.045 0.030 1 437 48 48 GLU HA H 4.083 0.030 1 438 48 48 GLU HB2 H 2.018 0.030 1 439 48 48 GLU HB3 H 2.018 0.030 1 440 48 48 GLU HG2 H 2.390 0.030 2 441 48 48 GLU HG3 H 2.291 0.030 2 442 48 48 GLU C C 176.996 0.300 1 443 48 48 GLU CA C 59.420 0.300 1 444 48 48 GLU CB C 28.613 0.300 1 445 48 48 GLU CG C 37.018 0.300 1 446 48 48 GLU N N 116.958 0.300 1 447 49 49 GLN H H 7.886 0.030 1 448 49 49 GLN HA H 4.358 0.030 1 449 49 49 GLN HB2 H 2.172 0.030 2 450 49 49 GLN HB3 H 1.827 0.030 2 451 49 49 GLN HE21 H 7.638 0.030 2 452 49 49 GLN HE22 H 6.924 0.030 2 453 49 49 GLN HG2 H 2.442 0.030 2 454 49 49 GLN HG3 H 2.269 0.030 2 455 49 49 GLN C C 175.418 0.300 1 456 49 49 GLN CA C 55.606 0.300 1 457 49 49 GLN CB C 30.715 0.300 1 458 49 49 GLN CG C 35.288 0.300 1 459 49 49 GLN N N 117.043 0.300 1 460 49 49 GLN NE2 N 112.397 0.300 1 461 50 50 GLN H H 7.273 0.030 1 462 50 50 GLN HA H 4.140 0.030 1 463 50 50 GLN HB2 H 1.937 0.030 2 464 50 50 GLN HB3 H 2.486 0.030 2 465 50 50 GLN HE21 H 7.897 0.030 2 466 50 50 GLN HE22 H 7.024 0.030 2 467 50 50 GLN HG2 H 2.312 0.030 1 468 50 50 GLN HG3 H 2.312 0.030 1 469 50 50 GLN C C 175.090 0.300 1 470 50 50 GLN CA C 54.526 0.300 1 471 50 50 GLN CB C 26.956 0.300 1 472 50 50 GLN CG C 32.287 0.300 1 473 50 50 GLN N N 120.779 0.300 1 474 50 50 GLN NE2 N 110.800 0.300 1 475 51 51 PRO HA H 4.542 0.030 1 476 51 51 PRO HB2 H 2.316 0.030 2 477 51 51 PRO HB3 H 1.993 0.030 2 478 51 51 PRO HD2 H 4.269 0.030 2 479 51 51 PRO HD3 H 3.643 0.030 2 480 51 51 PRO HG2 H 2.074 0.030 2 481 51 51 PRO HG3 H 1.965 0.030 2 482 51 51 PRO CA C 62.573 0.300 1 483 51 51 PRO CB C 32.403 0.300 1 484 51 51 PRO CD C 50.847 0.300 1 485 51 51 PRO CG C 26.714 0.300 1 486 52 52 LYS H H 8.589 0.030 1 487 52 52 LYS HA H 4.356 0.030 1 488 52 52 LYS HB2 H 1.901 0.030 2 489 52 52 LYS HB3 H 1.795 0.030 2 490 52 52 LYS HD2 H 1.683 0.030 1 491 52 52 LYS HD3 H 1.683 0.030 1 492 52 52 LYS HE2 H 3.019 0.030 1 493 52 52 LYS HE3 H 3.019 0.030 1 494 52 52 LYS HG2 H 1.485 0.030 2 495 52 52 LYS HG3 H 1.410 0.030 2 496 52 52 LYS CA C 55.701 0.300 1 497 52 52 LYS CB C 30.411 0.300 1 498 52 52 LYS CD C 29.033 0.300 1 499 52 52 LYS CE C 41.960 0.300 1 500 52 52 LYS CG C 24.820 0.300 1 501 52 52 LYS N N 121.301 0.300 1 502 53 53 VAL H H 7.556 0.030 1 503 53 53 VAL HA H 4.212 0.030 1 504 53 53 VAL HB H 2.015 0.030 1 505 53 53 VAL HG1 H 0.881 0.030 1 506 53 53 VAL HG2 H 0.880 0.030 1 507 53 53 VAL CA C 60.928 0.300 1 508 53 53 VAL CB C 33.344 0.300 1 509 53 53 VAL CG1 C 20.490 0.300 2 510 53 53 VAL CG2 C 21.532 0.300 2 511 53 53 VAL N N 121.708 0.300 1 512 54 54 ARG H H 8.589 0.030 1 513 54 54 ARG HB2 H 1.843 0.030 1 514 54 54 ARG HB3 H 1.843 0.030 1 515 54 54 ARG HD2 H 3.230 0.030 1 516 54 54 ARG HD3 H 3.230 0.030 1 517 54 54 ARG HG2 H 1.613 0.030 2 518 54 54 ARG HG3 H 1.730 0.030 2 519 54 54 ARG CA C 57.888 0.300 1 520 54 54 ARG CB C 30.186 0.300 1 521 54 54 ARG CD C 43.473 0.300 1 522 54 54 ARG CG C 27.208 0.300 1 523 54 54 ARG N N 126.619 0.300 1 524 55 55 GLY HA2 H 4.220 0.030 2 525 55 55 GLY HA3 H 3.603 0.030 2 526 55 55 GLY CA C 45.693 0.300 1 527 56 56 TRP H H 7.806 0.030 1 528 56 56 TRP HA H 5.364 0.030 1 529 56 56 TRP HB2 H 3.181 0.030 2 530 56 56 TRP HB3 H 2.731 0.030 2 531 56 56 TRP HD1 H 7.306 0.030 1 532 56 56 TRP HE1 H 10.171 0.030 1 533 56 56 TRP HE3 H 7.226 0.030 1 534 56 56 TRP HH2 H 7.258 0.030 1 535 56 56 TRP HZ2 H 7.451 0.030 1 536 56 56 TRP HZ3 H 6.740 0.030 1 537 56 56 TRP CA C 56.475 0.300 1 538 56 56 TRP CB C 33.316 0.300 1 539 56 56 TRP CD1 C 127.537 0.300 1 540 56 56 TRP CE3 C 120.662 0.300 1 541 56 56 TRP CH2 C 124.998 0.300 1 542 56 56 TRP CZ2 C 114.344 0.300 1 543 56 56 TRP CZ3 C 120.734 0.300 1 544 56 56 TRP N N 121.108 0.300 1 545 56 56 TRP NE1 N 130.158 0.300 1 546 57 57 LEU H H 9.333 0.030 1 547 57 57 LEU HA H 4.849 0.030 1 548 57 57 LEU HB2 H 1.381 0.030 2 549 57 57 LEU HB3 H 1.231 0.030 2 550 57 57 LEU HD1 H 0.714 0.030 1 551 57 57 LEU HD2 H 0.824 0.030 1 552 57 57 LEU HG H 1.300 0.030 1 553 57 57 LEU CA C 52.760 0.300 1 554 57 57 LEU CB C 46.684 0.300 1 555 57 57 LEU CD1 C 26.265 0.300 2 556 57 57 LEU CD2 C 22.511 0.300 2 557 57 57 LEU CG C 27.117 0.300 1 558 57 57 LEU N N 120.401 0.300 1 559 58 58 LEU H H 10.382 0.030 1 560 58 58 LEU HA H 4.743 0.030 1 561 58 58 LEU HB2 H 1.590 0.030 2 562 58 58 LEU HB3 H 1.122 0.030 2 563 58 58 LEU HD1 H 1.103 0.030 1 564 58 58 LEU HD2 H 0.986 0.030 1 565 58 58 LEU HG H 1.741 0.030 1 566 58 58 LEU CA C 55.150 0.300 1 567 58 58 LEU CB C 44.106 0.300 1 568 58 58 LEU CD1 C 22.702 0.300 2 569 58 58 LEU CD2 C 26.257 0.300 2 570 58 58 LEU CG C 27.071 0.300 1 571 58 58 LEU N N 124.813 0.300 1 572 59 59 ALA H H 9.523 0.030 1 573 59 59 ALA HA H 5.798 0.030 1 574 59 59 ALA HB H 1.369 0.030 1 575 59 59 ALA CA C 51.548 0.300 1 576 59 59 ALA CB C 27.884 0.300 1 577 59 59 ALA N N 129.767 0.300 1 578 60 60 SER H H 9.185 0.030 1 579 60 60 SER HA H 4.754 0.030 1 580 60 60 SER HB2 H 3.663 0.030 2 581 60 60 SER HB3 H 3.494 0.030 2 582 60 60 SER CA C 58.777 0.300 1 583 60 60 SER CB C 67.202 0.300 1 584 60 60 SER N N 109.763 0.300 1 585 61 61 LEU H H 9.599 0.030 1 586 61 61 LEU HA H 4.817 0.030 1 587 61 61 LEU HB2 H 1.976 0.030 2 588 61 61 LEU HB3 H 1.510 0.030 2 589 61 61 LEU HD1 H 1.184 0.030 1 590 61 61 LEU HD2 H 1.121 0.030 1 591 61 61 LEU HG H 1.629 0.030 1 592 61 61 LEU CA C 56.259 0.300 1 593 61 61 LEU CB C 44.691 0.300 1 594 61 61 LEU CD1 C 26.302 0.300 2 595 61 61 LEU CD2 C 24.477 0.300 2 596 61 61 LEU CG C 27.393 0.300 1 597 61 61 LEU N N 130.562 0.300 1 598 62 62 ASP H H 8.526 0.030 1 599 62 62 ASP HA H 4.614 0.030 1 600 62 62 ASP HB2 H 3.176 0.030 2 601 62 62 ASP HB3 H 2.608 0.030 2 602 62 62 ASP C C 177.663 0.300 1 603 62 62 ASP CA C 53.438 0.300 1 604 62 62 ASP CB C 41.388 0.300 1 605 62 62 ASP N N 116.896 0.300 1 606 63 63 GLY H H 7.926 0.030 1 607 63 63 GLY HA2 H 3.909 0.030 2 608 63 63 GLY HA3 H 3.496 0.030 2 609 63 63 GLY C C 172.929 0.300 1 610 63 63 GLY CA C 45.831 0.300 1 611 63 63 GLY N N 109.803 0.300 1 612 64 64 GLN H H 8.627 0.030 1 613 64 64 GLN HA H 4.255 0.030 1 614 64 64 GLN HB2 H 2.011 0.030 2 615 64 64 GLN HB3 H 1.842 0.030 2 616 64 64 GLN HE21 H 7.455 0.030 2 617 64 64 GLN HE22 H 6.785 0.030 2 618 64 64 GLN HG2 H 2.223 0.030 2 619 64 64 GLN HG3 H 2.144 0.030 2 620 64 64 GLN C C 175.770 0.300 1 621 64 64 GLN CA C 56.963 0.300 1 622 64 64 GLN CB C 32.145 0.300 1 623 64 64 GLN CG C 33.804 0.300 1 624 64 64 GLN N N 118.718 0.300 1 625 64 64 GLN NE2 N 112.159 0.300 1 626 65 65 THR H H 10.176 0.030 1 627 65 65 THR HA H 4.516 0.030 1 628 65 65 THR HB H 4.243 0.030 1 629 65 65 THR HG2 H 1.314 0.030 1 630 65 65 THR C C 175.479 0.300 1 631 65 65 THR CA C 61.881 0.300 1 632 65 65 THR CB C 70.186 0.300 1 633 65 65 THR CG2 C 22.162 0.300 1 634 65 65 THR N N 118.701 0.300 1 635 66 66 THR H H 8.785 0.030 1 636 66 66 THR HA H 5.651 0.030 1 637 66 66 THR HB H 4.431 0.030 1 638 66 66 THR HG2 H 0.856 0.030 1 639 66 66 THR C C 173.645 0.300 1 640 66 66 THR CA C 59.084 0.300 1 641 66 66 THR CB C 72.322 0.300 1 642 66 66 THR CG2 C 22.556 0.300 1 643 66 66 THR N N 118.015 0.300 1 644 67 67 GLY H H 9.175 0.030 1 645 67 67 GLY HA2 H 4.276 0.030 2 646 67 67 GLY HA3 H 4.006 0.030 2 647 67 67 GLY C C 170.550 0.300 1 648 67 67 GLY CA C 45.606 0.300 1 649 67 67 GLY N N 107.307 0.300 1 650 68 68 LEU H H 9.105 0.030 1 651 68 68 LEU HA H 5.530 0.030 1 652 68 68 LEU HB2 H 1.666 0.030 2 653 68 68 LEU HB3 H 1.636 0.030 2 654 68 68 LEU HD1 H 0.645 0.030 1 655 68 68 LEU HD2 H 0.791 0.030 1 656 68 68 LEU HG H 1.791 0.030 1 657 68 68 LEU C C 177.348 0.300 1 658 68 68 LEU CA C 54.540 0.300 1 659 68 68 LEU CB C 44.683 0.300 1 660 68 68 LEU CD1 C 25.735 0.300 2 661 68 68 LEU CD2 C 22.525 0.300 2 662 68 68 LEU CG C 27.084 0.300 1 663 68 68 LEU N N 119.993 0.300 1 664 69 69 ILE H H 9.378 0.030 1 665 69 69 ILE HA H 5.038 0.030 1 666 69 69 ILE HB H 1.707 0.030 1 667 69 69 ILE HD1 H 0.384 0.030 1 668 69 69 ILE HG12 H 1.324 0.030 2 669 69 69 ILE HG13 H 1.009 0.030 2 670 69 69 ILE HG2 H 1.150 0.030 1 671 69 69 ILE CA C 57.130 0.300 1 672 69 69 ILE CB C 40.611 0.300 1 673 69 69 ILE CD1 C 15.916 0.300 1 674 69 69 ILE CG1 C 25.121 0.300 1 675 69 69 ILE CG2 C 21.033 0.300 1 676 69 69 ILE N N 111.828 0.300 1 677 70 70 PRO HA H 3.401 0.030 1 678 70 70 PRO HB2 H 1.224 0.030 2 679 70 70 PRO HB3 H 0.825 0.030 2 680 70 70 PRO HD2 H 2.541 0.030 2 681 70 70 PRO HD3 H 2.395 0.030 2 682 70 70 PRO HG2 H 0.549 0.030 2 683 70 70 PRO HG3 H 0.309 0.030 2 684 70 70 PRO CA C 61.414 0.300 1 685 70 70 PRO CB C 30.260 0.300 1 686 70 70 PRO CD C 49.214 0.300 1 687 70 70 PRO CG C 27.382 0.300 1 688 71 71 ALA H H 8.064 0.030 1 689 71 71 ALA HA H 3.647 0.030 1 690 71 71 ALA HB H 1.115 0.030 1 691 71 71 ALA CA C 54.749 0.300 1 692 71 71 ALA CB C 18.296 0.300 1 693 71 71 ALA N N 126.661 0.300 1 694 72 72 ASN H H 8.400 0.030 1 695 72 72 ASN HA H 4.733 0.030 1 696 72 72 ASN HB2 H 3.000 0.030 2 697 72 72 ASN HB3 H 2.754 0.030 2 698 72 72 ASN C C 175.576 0.300 1 699 72 72 ASN CA C 53.501 0.300 1 700 72 72 ASN CB C 36.439 0.300 1 701 72 72 ASN N N 109.041 0.300 1 702 73 73 TYR H H 7.848 0.030 1 703 73 73 TYR HA H 4.845 0.030 1 704 73 73 TYR HB2 H 3.633 0.030 2 705 73 73 TYR HB3 H 3.368 0.030 2 706 73 73 TYR HD1 H 7.044 0.030 1 707 73 73 TYR HD2 H 7.044 0.030 1 708 73 73 TYR HE1 H 6.996 0.030 1 709 73 73 TYR HE2 H 6.996 0.030 1 710 73 73 TYR C C 175.357 0.300 1 711 73 73 TYR CA C 58.243 0.300 1 712 73 73 TYR CB C 38.915 0.300 1 713 73 73 TYR CD1 C 131.974 0.300 1 714 73 73 TYR CD2 C 131.974 0.300 1 715 73 73 TYR CE1 C 118.389 0.300 1 716 73 73 TYR CE2 C 118.389 0.300 1 717 73 73 TYR N N 119.265 0.300 1 718 74 74 VAL H H 7.314 0.030 1 719 74 74 VAL HA H 5.124 0.030 1 720 74 74 VAL HB H 1.636 0.030 1 721 74 74 VAL HG1 H 0.414 0.030 1 722 74 74 VAL HG2 H 0.555 0.030 1 723 74 74 VAL C C 173.281 0.300 1 724 74 74 VAL CA C 58.063 0.300 1 725 74 74 VAL CB C 35.362 0.300 1 726 74 74 VAL CG1 C 21.633 0.300 2 727 74 74 VAL CG2 C 17.516 0.300 2 728 74 74 VAL N N 108.717 0.300 1 729 75 75 LYS H H 8.799 0.030 1 730 75 75 LYS HA H 4.617 0.030 1 731 75 75 LYS HB2 H 1.737 0.030 2 732 75 75 LYS HB3 H 1.665 0.030 2 733 75 75 LYS HD2 H 1.622 0.030 1 734 75 75 LYS HD3 H 1.622 0.030 1 735 75 75 LYS HE2 H 2.919 0.030 1 736 75 75 LYS HE3 H 2.919 0.030 1 737 75 75 LYS HG2 H 1.327 0.030 2 738 75 75 LYS HG3 H 1.186 0.030 2 739 75 75 LYS C C 175.904 0.300 1 740 75 75 LYS CA C 54.085 0.300 1 741 75 75 LYS CB C 34.361 0.300 1 742 75 75 LYS CD C 29.138 0.300 1 743 75 75 LYS CE C 42.152 0.300 1 744 75 75 LYS CG C 24.994 0.300 1 745 75 75 LYS N N 121.656 0.300 1 746 76 76 ILE H H 8.932 0.030 1 747 76 76 ILE HA H 3.794 0.030 1 748 76 76 ILE HB H 1.874 0.030 1 749 76 76 ILE HD1 H 0.671 0.030 1 750 76 76 ILE HG12 H 1.489 0.030 2 751 76 76 ILE HG13 H 1.083 0.030 2 752 76 76 ILE HG2 H 0.804 0.030 1 753 76 76 ILE C C 176.632 0.300 1 754 76 76 ILE CA C 62.368 0.300 1 755 76 76 ILE CB C 36.921 0.300 1 756 76 76 ILE CD1 C 11.700 0.300 1 757 76 76 ILE CG1 C 28.371 0.300 1 758 76 76 ILE CG2 C 17.988 0.300 1 759 76 76 ILE N N 126.844 0.300 1 760 77 77 LEU H H 9.253 0.030 1 761 77 77 LEU HA H 4.516 0.030 1 762 77 77 LEU HB2 H 1.597 0.030 2 763 77 77 LEU HB3 H 1.541 0.030 2 764 77 77 LEU HD1 H 0.856 0.030 1 765 77 77 LEU HD2 H 0.764 0.030 1 766 77 77 LEU HG H 1.695 0.030 1 767 77 77 LEU C C 177.542 0.300 1 768 77 77 LEU CA C 55.549 0.300 1 769 77 77 LEU CB C 41.671 0.300 1 770 77 77 LEU CD1 C 26.029 0.300 2 771 77 77 LEU CD2 C 22.467 0.300 2 772 77 77 LEU CG C 27.292 0.300 1 773 77 77 LEU N N 129.114 0.300 1 774 78 78 GLY H H 7.054 0.030 1 775 78 78 GLY HA2 H 4.532 0.030 2 776 78 78 GLY HA3 H 3.871 0.030 2 777 78 78 GLY C C 171.776 0.300 1 778 78 78 GLY CA C 44.276 0.300 1 779 78 78 GLY N N 104.178 0.300 1 780 79 79 LYS H H 8.431 0.030 1 781 79 79 LYS HA H 4.610 0.030 1 782 79 79 LYS HB2 H 1.701 0.030 1 783 79 79 LYS HB3 H 1.701 0.030 1 784 79 79 LYS HD2 H 1.642 0.030 1 785 79 79 LYS HD3 H 1.642 0.030 1 786 79 79 LYS HE2 H 2.868 0.030 1 787 79 79 LYS HE3 H 2.868 0.030 1 788 79 79 LYS HG2 H 1.341 0.030 2 789 79 79 LYS HG3 H 1.173 0.030 2 790 79 79 LYS C C 175.818 0.300 1 791 79 79 LYS CA C 56.483 0.300 1 792 79 79 LYS CB C 33.517 0.300 1 793 79 79 LYS CD C 29.643 0.300 1 794 79 79 LYS CE C 41.962 0.300 1 795 79 79 LYS CG C 25.195 0.300 1 796 79 79 LYS N N 120.377 0.300 1 797 80 80 ARG H H 9.111 0.030 1 798 80 80 ARG HA H 4.493 0.030 1 799 80 80 ARG HB2 H 1.307 0.030 2 800 80 80 ARG HB3 H 1.012 0.030 2 801 80 80 ARG HD2 H 3.184 0.030 1 802 80 80 ARG HD3 H 3.184 0.030 1 803 80 80 ARG HG2 H 1.563 0.030 1 804 80 80 ARG HG3 H 1.563 0.030 1 805 80 80 ARG C C 174.362 0.300 1 806 80 80 ARG CA C 54.141 0.300 1 807 80 80 ARG CB C 33.608 0.300 1 808 80 80 ARG CD C 43.608 0.300 1 809 80 80 ARG CG C 26.774 0.300 1 810 80 80 ARG N N 126.973 0.300 1 811 81 81 ARG H H 8.247 0.030 1 812 81 81 ARG HA H 4.290 0.030 1 813 81 81 ARG HB2 H 1.793 0.030 1 814 81 81 ARG HB3 H 1.793 0.030 1 815 81 81 ARG HD2 H 3.223 0.030 1 816 81 81 ARG HD3 H 3.223 0.030 1 817 81 81 ARG HG2 H 1.798 0.030 2 818 81 81 ARG HG3 H 1.739 0.030 2 819 81 81 ARG CA C 55.392 0.300 1 820 81 81 ARG CB C 30.837 0.300 1 821 81 81 ARG CD C 43.519 0.300 1 822 81 81 ARG CG C 27.161 0.300 1 823 81 81 ARG N N 122.768 0.300 1 824 82 82 GLY H H 9.254 0.030 1 825 82 82 GLY HA2 H 3.845 0.030 2 826 82 82 GLY HA3 H 3.528 0.030 2 827 82 82 GLY C C 174.532 0.300 1 828 82 82 GLY CA C 45.917 0.300 1 829 82 82 GLY N N 109.808 0.300 1 830 83 83 ARG H H 8.513 0.030 1 831 83 83 ARG HA H 4.230 0.030 1 832 83 83 ARG HB2 H 1.883 0.030 2 833 83 83 ARG HB3 H 1.794 0.030 2 834 83 83 ARG HD2 H 3.225 0.030 1 835 83 83 ARG HD3 H 3.225 0.030 1 836 83 83 ARG HG2 H 1.757 0.030 2 837 83 83 ARG HG3 H 1.628 0.030 2 838 83 83 ARG C C 177.105 0.300 1 839 83 83 ARG CA C 57.873 0.300 1 840 83 83 ARG CB C 31.210 0.300 1 841 83 83 ARG CD C 43.282 0.300 1 842 83 83 ARG CG C 27.870 0.300 1 843 83 83 ARG N N 122.461 0.300 1 844 84 84 LYS H H 8.657 0.030 1 845 84 84 LYS HA H 4.357 0.030 1 846 84 84 LYS HB2 H 1.894 0.030 2 847 84 84 LYS HB3 H 1.830 0.030 2 848 84 84 LYS HD2 H 1.700 0.030 1 849 84 84 LYS HD3 H 1.700 0.030 1 850 84 84 LYS HE2 H 2.998 0.030 1 851 84 84 LYS HE3 H 2.998 0.030 1 852 84 84 LYS HG2 H 1.448 0.030 1 853 84 84 LYS HG3 H 1.448 0.030 1 854 84 84 LYS C C 176.996 0.300 1 855 84 84 LYS CA C 56.836 0.300 1 856 84 84 LYS CB C 32.685 0.300 1 857 84 84 LYS CD C 29.189 0.300 1 858 84 84 LYS CE C 42.293 0.300 1 859 84 84 LYS CG C 24.892 0.300 1 860 84 84 LYS N N 119.375 0.300 1 861 85 85 THR H H 8.069 0.030 1 862 85 85 THR HA H 4.300 0.030 1 863 85 85 THR HB H 4.266 0.030 1 864 85 85 THR HG2 H 1.257 0.030 1 865 85 85 THR C C 174.884 0.300 1 866 85 85 THR CA C 62.683 0.300 1 867 85 85 THR CB C 69.638 0.300 1 868 85 85 THR CG2 C 21.983 0.300 1 869 85 85 THR N N 115.974 0.300 1 870 86 86 ILE H H 8.106 0.030 1 871 86 86 ILE HA H 4.132 0.030 1 872 86 86 ILE HB H 1.889 0.030 1 873 86 86 ILE HD1 H 0.854 0.030 1 874 86 86 ILE HG12 H 1.497 0.030 2 875 86 86 ILE HG13 H 1.191 0.030 2 876 86 86 ILE HG2 H 0.920 0.030 1 877 86 86 ILE C C 176.413 0.300 1 878 86 86 ILE CA C 61.617 0.300 1 879 86 86 ILE CB C 38.769 0.300 1 880 86 86 ILE CD1 C 13.083 0.300 1 881 86 86 ILE CG1 C 27.499 0.300 1 882 86 86 ILE CG2 C 17.536 0.300 1 883 86 86 ILE N N 123.279 0.300 1 884 87 87 GLU H H 8.470 0.030 1 885 87 87 GLU HA H 4.339 0.030 1 886 87 87 GLU HB2 H 2.089 0.030 2 887 87 87 GLU HB3 H 1.971 0.030 2 888 87 87 GLU HG2 H 2.278 0.030 1 889 87 87 GLU HG3 H 2.278 0.030 1 890 87 87 GLU C C 176.474 0.300 1 891 87 87 GLU CA C 56.743 0.300 1 892 87 87 GLU CB C 30.302 0.300 1 893 87 87 GLU CG C 36.359 0.300 1 894 87 87 GLU N N 124.501 0.300 1 895 88 88 SER H H 8.328 0.030 1 896 88 88 SER HA H 4.504 0.030 1 897 88 88 SER HB2 H 3.894 0.030 1 898 88 88 SER HB3 H 3.894 0.030 1 899 88 88 SER CA C 58.450 0.300 1 900 88 88 SER CB C 64.118 0.300 1 901 88 88 SER N N 116.941 0.300 1 902 89 89 GLY H H 8.247 0.030 1 903 89 89 GLY HA2 H 4.191 0.030 2 904 89 89 GLY HA3 H 4.106 0.030 2 905 89 89 GLY CA C 44.771 0.300 1 906 89 89 GLY N N 110.744 0.300 1 907 90 90 PRO HA H 4.496 0.030 1 908 90 90 PRO HB2 H 2.309 0.030 1 909 90 90 PRO HB3 H 2.309 0.030 1 910 90 90 PRO HD2 H 3.640 0.030 1 911 90 90 PRO HD3 H 3.640 0.030 1 912 90 90 PRO HG2 H 2.025 0.030 1 913 90 90 PRO HG3 H 2.025 0.030 1 914 90 90 PRO CA C 63.200 0.300 1 915 90 90 PRO CB C 32.253 0.300 1 916 90 90 PRO CD C 49.890 0.300 1 917 90 90 PRO CG C 27.168 0.300 1 stop_ save_