data_11214 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the SH3 domain of Fyn-related kinase ; _BMRB_accession_number 11214 _BMRB_flat_file_name bmr11214.str _Entry_type original _Submission_date 2010-07-22 _Accession_date 2010-07-23 _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 Qin X. . . 2 Kurosaki C. . . 3 Yoshida M. . . 4 Hayashi F. . . 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" 422 "13C chemical shifts" 322 "15N chemical shifts" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-07-21 original author . stop_ _Original_release_date 2011-07-21 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the SH3 domain of Fyn-related kinase' _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 Qin X. . . 2 Kurosaki C. . . 3 Yoshida M. . . 4 Hayashi F. . . 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 'SH3 domain of Fyn-related kinase' _Enzyme_commission_number E.C.2.7.1.112 loop_ _Mol_system_component_name _Mol_label 'SH3 domain of Fyn-related kinase' $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 77 _Mol_residue_sequence ; GSSGSSGQYFVALFDYQART AEDLSFRAGDKLQVLDTSHE GWWLARHLEKKGTGLGQQLQ GYIPSNYVAEDSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 GLN 9 TYR 10 PHE 11 VAL 12 ALA 13 LEU 14 PHE 15 ASP 16 TYR 17 GLN 18 ALA 19 ARG 20 THR 21 ALA 22 GLU 23 ASP 24 LEU 25 SER 26 PHE 27 ARG 28 ALA 29 GLY 30 ASP 31 LYS 32 LEU 33 GLN 34 VAL 35 LEU 36 ASP 37 THR 38 SER 39 HIS 40 GLU 41 GLY 42 TRP 43 TRP 44 LEU 45 ALA 46 ARG 47 HIS 48 LEU 49 GLU 50 LYS 51 LYS 52 GLY 53 THR 54 GLY 55 LEU 56 GLY 57 GLN 58 GLN 59 LEU 60 GLN 61 GLY 62 TYR 63 ILE 64 PRO 65 SER 66 ASN 67 TYR 68 VAL 69 ALA 70 GLU 71 ASP 72 SER 73 GLY 74 PRO 75 SER 76 SER 77 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-26 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 2D8J "Solution Structure Of The Sh3 Domain Of Fyn-Related Kinase" 100.00 77 100.00 100.00 3.04e-47 DBJ BAC26155 "unnamed protein product [Mus musculus]" 87.01 512 98.51 98.51 5.96e-37 DBJ BAC35063 "unnamed protein product [Mus musculus]" 87.01 512 98.51 98.51 5.96e-37 DBJ BAC36718 "unnamed protein product [Mus musculus]" 87.01 393 98.51 98.51 2.86e-37 DBJ BAE38741 "unnamed protein product [Mus musculus]" 87.01 512 98.51 98.51 5.96e-37 EMBL CAA88658 "intestinal tyrosine kinase [Mus musculus]" 87.01 512 98.51 98.51 6.51e-37 GB AAA65197 "protein tyrosine kinase [Mus musculus]" 87.01 512 98.51 98.51 6.58e-37 GB AAH07137 "Fyn-related kinase [Mus musculus]" 87.01 512 98.51 98.51 5.96e-37 GB EDL04891 "fyn-related kinase, isoform CRA_a [Mus musculus]" 87.01 512 98.51 98.51 5.96e-37 GB EDL04892 "fyn-related kinase, isoform CRA_a [Mus musculus]" 87.01 512 98.51 98.51 5.96e-37 GB EDL04893 "fyn-related kinase, isoform CRA_b, partial [Mus musculus]" 87.01 515 98.51 98.51 5.63e-37 REF NP_001153016 "tyrosine-protein kinase FRK [Mus musculus]" 87.01 512 98.51 98.51 5.96e-37 REF NP_034367 "tyrosine-protein kinase FRK [Mus musculus]" 87.01 512 98.51 98.51 5.96e-37 REF XP_006512597 "PREDICTED: tyrosine-protein kinase FRK isoform X1 [Mus musculus]" 87.01 512 98.51 98.51 5.96e-37 REF XP_006512598 "PREDICTED: tyrosine-protein kinase FRK isoform X1 [Mus musculus]" 87.01 512 98.51 98.51 5.96e-37 REF XP_006512599 "PREDICTED: tyrosine-protein kinase FRK isoform X1 [Mus musculus]" 87.01 512 98.51 98.51 5.96e-37 SP Q922K9 "RecName: Full=Tyrosine-protein kinase FRK; AltName: Full=Beta-cell Src-homology tyrosine kinase; Short=BSK; AltName: Full=FYN-r" 87.01 512 98.51 98.51 5.96e-37 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_type _Vector_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . plasmid P050425-22 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.17mM 13C,15N-labeled {protein;} 20mM {d-Tris-HCl(pH7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% NaN3 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.17 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_Delta_NMR _Saveframe_category software _Name 'Delta NMR' _Version 4.3 loop_ _Vendor _Address _Electronic_address JEOL . . 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 0.9296 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 JEOL _Model ECA _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 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 $Delta_NMR $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 'SH3 domain of Fyn-related kinase' _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 4 4 GLY HA2 H 3.913 0.030 1 2 4 4 GLY HA3 H 3.913 0.030 1 3 4 4 GLY C C 171.619 0.300 1 4 4 4 GLY CA C 42.804 0.300 1 5 5 5 SER H H 8.140 0.030 1 6 5 5 SER C C 172.020 0.300 1 7 5 5 SER CA C 55.327 0.300 1 8 5 5 SER CB C 61.261 0.300 1 9 5 5 SER N N 115.595 0.300 1 10 6 6 SER HA H 4.353 0.030 1 11 6 6 SER HB2 H 3.784 0.030 1 12 6 6 SER HB3 H 3.784 0.030 1 13 6 6 SER C C 172.207 0.300 1 14 6 6 SER CA C 56.098 0.300 1 15 6 6 SER CB C 61.293 0.300 1 16 7 7 GLY H H 8.307 0.030 1 17 7 7 GLY HA2 H 3.790 0.030 1 18 7 7 GLY HA3 H 3.790 0.030 1 19 7 7 GLY C C 170.824 0.300 1 20 7 7 GLY CA C 42.685 0.300 1 21 7 7 GLY N N 110.574 0.300 1 22 8 8 GLN H H 8.017 0.030 1 23 8 8 GLN HA H 4.302 0.030 1 24 8 8 GLN HB2 H 1.879 0.030 2 25 8 8 GLN HB3 H 1.790 0.030 2 26 8 8 GLN HE21 H 7.251 0.030 2 27 8 8 GLN HE22 H 6.633 0.030 2 28 8 8 GLN HG2 H 2.019 0.030 1 29 8 8 GLN HG3 H 2.019 0.030 1 30 8 8 GLN C C 172.211 0.300 1 31 8 8 GLN CA C 53.053 0.300 1 32 8 8 GLN CB C 27.817 0.300 1 33 8 8 GLN CG C 31.306 0.300 1 34 8 8 GLN N N 118.100 0.300 1 35 8 8 GLN NE2 N 111.608 0.300 1 36 9 9 TYR H H 8.038 0.030 1 37 9 9 TYR HA H 5.154 0.030 1 38 9 9 TYR HB2 H 3.052 0.030 2 39 9 9 TYR HB3 H 2.736 0.030 2 40 9 9 TYR HD1 H 6.984 0.030 1 41 9 9 TYR HD2 H 6.984 0.030 1 42 9 9 TYR HE1 H 6.658 0.030 1 43 9 9 TYR HE2 H 6.658 0.030 1 44 9 9 TYR C C 172.023 0.300 1 45 9 9 TYR CA C 54.913 0.300 1 46 9 9 TYR CB C 36.558 0.300 1 47 9 9 TYR CD1 C 130.388 0.300 1 48 9 9 TYR CD2 C 130.388 0.300 1 49 9 9 TYR CE1 C 115.351 0.300 1 50 9 9 TYR CE2 C 115.351 0.300 1 51 9 9 TYR N N 120.392 0.300 1 52 10 10 PHE H H 9.188 0.030 1 53 10 10 PHE HA H 4.889 0.030 1 54 10 10 PHE HB2 H 2.446 0.030 2 55 10 10 PHE HB3 H 2.672 0.030 2 56 10 10 PHE HD1 H 6.834 0.030 1 57 10 10 PHE HD2 H 6.834 0.030 1 58 10 10 PHE HE1 H 7.192 0.030 1 59 10 10 PHE HE2 H 7.192 0.030 1 60 10 10 PHE HZ H 7.130 0.030 1 61 10 10 PHE C C 171.299 0.300 1 62 10 10 PHE CA C 54.266 0.300 1 63 10 10 PHE CB C 41.002 0.300 1 64 10 10 PHE CD1 C 129.046 0.300 1 65 10 10 PHE CD2 C 129.046 0.300 1 66 10 10 PHE CE1 C 128.396 0.300 1 67 10 10 PHE CE2 C 128.396 0.300 1 68 10 10 PHE CZ C 128.078 0.300 1 69 10 10 PHE N N 121.573 0.300 1 70 11 11 VAL H H 9.505 0.030 1 71 11 11 VAL HA H 5.027 0.030 1 72 11 11 VAL HB H 1.747 0.030 1 73 11 11 VAL HG1 H 0.803 0.030 1 74 11 11 VAL HG2 H 0.754 0.030 1 75 11 11 VAL C C 171.999 0.300 1 76 11 11 VAL CA C 56.357 0.300 1 77 11 11 VAL CB C 32.327 0.300 1 78 11 11 VAL CG1 C 18.877 0.300 2 79 11 11 VAL CG2 C 17.097 0.300 2 80 11 11 VAL N N 120.115 0.300 1 81 12 12 ALA H H 8.651 0.030 1 82 12 12 ALA HA H 4.470 0.030 1 83 12 12 ALA HB H 1.552 0.030 1 84 12 12 ALA C C 176.869 0.300 1 85 12 12 ALA CA C 49.647 0.300 1 86 12 12 ALA CB C 18.801 0.300 1 87 12 12 ALA N N 127.101 0.300 1 88 13 13 LEU H H 9.416 0.030 1 89 13 13 LEU HA H 3.898 0.030 1 90 13 13 LEU HB2 H 0.758 0.030 2 91 13 13 LEU HB3 H 0.365 0.030 2 92 13 13 LEU HD1 H 0.541 0.030 1 93 13 13 LEU HD2 H 0.541 0.030 1 94 13 13 LEU HG H 1.226 0.030 1 95 13 13 LEU C C 173.033 0.300 1 96 13 13 LEU CA C 53.008 0.300 1 97 13 13 LEU CB C 40.487 0.300 1 98 13 13 LEU CD1 C 22.593 0.300 2 99 13 13 LEU CD2 C 19.096 0.300 2 100 13 13 LEU CG C 24.123 0.300 1 101 13 13 LEU N N 125.302 0.300 1 102 14 14 PHE H H 6.989 0.030 1 103 14 14 PHE HA H 4.871 0.030 1 104 14 14 PHE HB2 H 2.350 0.030 2 105 14 14 PHE HB3 H 3.276 0.030 2 106 14 14 PHE HD1 H 6.660 0.030 1 107 14 14 PHE HD2 H 6.660 0.030 1 108 14 14 PHE HE1 H 7.060 0.030 1 109 14 14 PHE HE2 H 7.060 0.030 1 110 14 14 PHE HZ H 7.077 0.030 1 111 14 14 PHE C C 170.655 0.300 1 112 14 14 PHE CA C 51.377 0.300 1 113 14 14 PHE CB C 41.034 0.300 1 114 14 14 PHE CD1 C 129.870 0.300 1 115 14 14 PHE CD2 C 129.870 0.300 1 116 14 14 PHE CE1 C 128.304 0.300 1 117 14 14 PHE CE2 C 128.304 0.300 1 118 14 14 PHE CZ C 127.082 0.300 1 119 14 14 PHE N N 112.791 0.300 1 120 15 15 ASP H H 8.385 0.030 1 121 15 15 ASP HA H 4.621 0.030 1 122 15 15 ASP HB2 H 2.677 0.030 2 123 15 15 ASP HB3 H 2.582 0.030 2 124 15 15 ASP C C 173.154 0.300 1 125 15 15 ASP CA C 51.984 0.300 1 126 15 15 ASP CB C 39.208 0.300 1 127 15 15 ASP N N 117.730 0.300 1 128 16 16 TYR H H 8.402 0.030 1 129 16 16 TYR HA H 4.424 0.030 1 130 16 16 TYR HB2 H 2.241 0.030 2 131 16 16 TYR HB3 H 0.784 0.030 2 132 16 16 TYR HD1 H 6.930 0.030 1 133 16 16 TYR HD2 H 6.930 0.030 1 134 16 16 TYR HE1 H 6.625 0.030 1 135 16 16 TYR HE2 H 6.625 0.030 1 136 16 16 TYR C C 170.698 0.300 1 137 16 16 TYR CA C 55.821 0.300 1 138 16 16 TYR CB C 39.675 0.300 1 139 16 16 TYR CD1 C 131.135 0.300 1 140 16 16 TYR CD2 C 131.135 0.300 1 141 16 16 TYR CE1 C 114.852 0.300 1 142 16 16 TYR CE2 C 114.852 0.300 1 143 16 16 TYR N N 120.415 0.300 1 144 17 17 GLN H H 7.341 0.030 1 145 17 17 GLN HA H 4.203 0.030 1 146 17 17 GLN HB2 H 1.605 0.030 1 147 17 17 GLN HB3 H 1.605 0.030 1 148 17 17 GLN HE21 H 6.690 0.030 2 149 17 17 GLN HE22 H 7.452 0.030 2 150 17 17 GLN HG2 H 2.080 0.030 1 151 17 17 GLN HG3 H 2.080 0.030 1 152 17 17 GLN C C 170.538 0.300 1 153 17 17 GLN CA C 50.437 0.300 1 154 17 17 GLN CB C 26.916 0.300 1 155 17 17 GLN CG C 30.822 0.300 1 156 17 17 GLN N N 127.633 0.300 1 157 17 17 GLN NE2 N 112.652 0.300 1 158 18 18 ALA H H 8.174 0.030 1 159 18 18 ALA HA H 3.770 0.030 1 160 18 18 ALA HB H 1.227 0.030 1 161 18 18 ALA C C 175.849 0.300 1 162 18 18 ALA CA C 50.427 0.300 1 163 18 18 ALA CB C 17.656 0.300 1 164 18 18 ALA N N 126.743 0.300 1 165 19 19 ARG H H 9.204 0.030 1 166 19 19 ARG HA H 4.186 0.030 1 167 19 19 ARG HB2 H 1.828 0.030 2 168 19 19 ARG HB3 H 1.724 0.030 2 169 19 19 ARG HD2 H 3.070 0.030 1 170 19 19 ARG HD3 H 3.070 0.030 1 171 19 19 ARG HG2 H 1.710 0.030 2 172 19 19 ARG HG3 H 1.557 0.030 2 173 19 19 ARG C C 174.194 0.300 1 174 19 19 ARG CA C 54.305 0.300 1 175 19 19 ARG CB C 29.494 0.300 1 176 19 19 ARG CD C 40.670 0.300 1 177 19 19 ARG CG C 24.344 0.300 1 178 19 19 ARG N N 122.274 0.300 1 179 20 20 THR H H 7.955 0.030 1 180 20 20 THR HA H 4.607 0.030 1 181 20 20 THR HB H 4.371 0.030 1 182 20 20 THR HG2 H 1.004 0.030 1 183 20 20 THR C C 172.105 0.300 1 184 20 20 THR CA C 56.749 0.300 1 185 20 20 THR CB C 69.702 0.300 1 186 20 20 THR CG2 C 18.456 0.300 1 187 20 20 THR N N 109.824 0.300 1 188 21 21 ALA H H 8.533 0.030 1 189 21 21 ALA HA H 4.273 0.030 1 190 21 21 ALA HB H 1.399 0.030 1 191 21 21 ALA C C 175.388 0.300 1 192 21 21 ALA CA C 51.272 0.300 1 193 21 21 ALA CB C 16.151 0.300 1 194 21 21 ALA N N 121.402 0.300 1 195 22 22 GLU H H 7.995 0.030 1 196 22 22 GLU HA H 4.395 0.030 1 197 22 22 GLU HB2 H 1.878 0.030 2 198 22 22 GLU HB3 H 2.184 0.030 2 199 22 22 GLU HG2 H 2.241 0.030 2 200 22 22 GLU HG3 H 2.182 0.030 2 201 22 22 GLU C C 174.208 0.300 1 202 22 22 GLU CA C 54.215 0.300 1 203 22 22 GLU CB C 28.106 0.300 1 204 22 22 GLU CG C 34.362 0.300 1 205 22 22 GLU N N 114.100 0.300 1 206 23 23 ASP H H 7.817 0.030 1 207 23 23 ASP HA H 5.338 0.030 1 208 23 23 ASP HB2 H 2.973 0.030 1 209 23 23 ASP HB3 H 2.973 0.030 1 210 23 23 ASP C C 172.126 0.300 1 211 23 23 ASP CA C 50.931 0.300 1 212 23 23 ASP CB C 40.604 0.300 1 213 23 23 ASP N N 120.790 0.300 1 214 24 24 LEU H H 8.564 0.030 1 215 24 24 LEU HA H 4.550 0.030 1 216 24 24 LEU HB2 H 0.749 0.030 2 217 24 24 LEU HB3 H 1.716 0.030 2 218 24 24 LEU HD1 H 0.483 0.030 1 219 24 24 LEU HD2 H 0.751 0.030 1 220 24 24 LEU HG H 1.605 0.030 1 221 24 24 LEU C C 172.690 0.300 1 222 24 24 LEU CA C 50.977 0.300 1 223 24 24 LEU CB C 43.256 0.300 1 224 24 24 LEU CD1 C 22.186 0.300 2 225 24 24 LEU CD2 C 21.634 0.300 2 226 24 24 LEU CG C 23.631 0.300 1 227 24 24 LEU N N 122.473 0.300 1 228 25 25 SER H H 7.969 0.030 1 229 25 25 SER HA H 4.866 0.030 1 230 25 25 SER HB2 H 3.775 0.030 2 231 25 25 SER HB3 H 3.991 0.030 2 232 25 25 SER C C 171.975 0.300 1 233 25 25 SER CA C 55.908 0.300 1 234 25 25 SER CB C 62.076 0.300 1 235 25 25 SER N N 116.532 0.300 1 236 26 26 PHE H H 8.808 0.030 1 237 26 26 PHE HA H 5.022 0.030 1 238 26 26 PHE HB2 H 3.423 0.030 2 239 26 26 PHE HB3 H 3.253 0.030 2 240 26 26 PHE HD1 H 6.941 0.030 1 241 26 26 PHE HD2 H 6.941 0.030 1 242 26 26 PHE HE1 H 7.388 0.030 1 243 26 26 PHE HE2 H 7.388 0.030 1 244 26 26 PHE HZ H 6.748 0.030 1 245 26 26 PHE C C 170.548 0.300 1 246 26 26 PHE CA C 54.099 0.300 1 247 26 26 PHE CB C 37.704 0.300 1 248 26 26 PHE CD1 C 130.752 0.300 1 249 26 26 PHE CD2 C 130.752 0.300 1 250 26 26 PHE CE1 C 129.138 0.300 1 251 26 26 PHE CE2 C 129.138 0.300 1 252 26 26 PHE CZ C 126.001 0.300 1 253 26 26 PHE N N 117.455 0.300 1 254 27 27 ARG H H 9.457 0.030 1 255 27 27 ARG HA H 4.966 0.030 1 256 27 27 ARG HB2 H 1.819 0.030 2 257 27 27 ARG HB3 H 1.734 0.030 2 258 27 27 ARG HD2 H 3.136 0.030 1 259 27 27 ARG HD3 H 3.136 0.030 1 260 27 27 ARG HG2 H 1.555 0.030 2 261 27 27 ARG HG3 H 1.693 0.030 2 262 27 27 ARG C C 173.161 0.300 1 263 27 27 ARG CA C 50.614 0.300 1 264 27 27 ARG CB C 30.303 0.300 1 265 27 27 ARG CD C 40.437 0.300 1 266 27 27 ARG CG C 24.453 0.300 1 267 27 27 ARG N N 121.600 0.300 1 268 28 28 ALA H H 9.161 0.030 1 269 28 28 ALA HA H 3.428 0.030 1 270 28 28 ALA HB H 1.085 0.030 1 271 28 28 ALA C C 175.832 0.300 1 272 28 28 ALA CA C 51.282 0.300 1 273 28 28 ALA CB C 15.224 0.300 1 274 28 28 ALA N N 123.644 0.300 1 275 29 29 GLY H H 8.930 0.030 1 276 29 29 GLY HA2 H 4.389 0.030 2 277 29 29 GLY HA3 H 3.377 0.030 2 278 29 29 GLY C C 171.981 0.300 1 279 29 29 GLY CA C 42.271 0.300 1 280 29 29 GLY N N 112.250 0.300 1 281 30 30 ASP H H 8.512 0.030 1 282 30 30 ASP HA H 4.583 0.030 1 283 30 30 ASP HB2 H 2.651 0.030 2 284 30 30 ASP HB3 H 2.955 0.030 2 285 30 30 ASP C C 172.732 0.300 1 286 30 30 ASP CA C 53.100 0.300 1 287 30 30 ASP CB C 38.822 0.300 1 288 30 30 ASP N N 122.552 0.300 1 289 31 31 LYS H H 8.471 0.030 1 290 31 31 LYS HA H 4.914 0.030 1 291 31 31 LYS HB2 H 1.719 0.030 1 292 31 31 LYS HB3 H 1.719 0.030 1 293 31 31 LYS HD2 H 1.464 0.030 2 294 31 31 LYS HD3 H 1.420 0.030 2 295 31 31 LYS HE2 H 2.823 0.030 1 296 31 31 LYS HE3 H 2.823 0.030 1 297 31 31 LYS HG2 H 1.318 0.030 2 298 31 31 LYS HG3 H 1.527 0.030 2 299 31 31 LYS C C 173.348 0.300 1 300 31 31 LYS CA C 52.705 0.300 1 301 31 31 LYS CB C 30.700 0.300 1 302 31 31 LYS CD C 25.931 0.300 1 303 31 31 LYS CE C 39.510 0.300 1 304 31 31 LYS CG C 22.703 0.300 1 305 31 31 LYS N N 119.628 0.300 1 306 32 32 LEU H H 8.973 0.030 1 307 32 32 LEU HA H 4.904 0.030 1 308 32 32 LEU HB2 H 1.045 0.030 2 309 32 32 LEU HB3 H 0.904 0.030 2 310 32 32 LEU HD1 H -0.108 0.030 1 311 32 32 LEU HD2 H 0.056 0.030 1 312 32 32 LEU HG H 1.091 0.030 1 313 32 32 LEU C C 172.470 0.300 1 314 32 32 LEU CA C 50.827 0.300 1 315 32 32 LEU CB C 43.796 0.300 1 316 32 32 LEU CD1 C 23.214 0.300 2 317 32 32 LEU CD2 C 21.282 0.300 2 318 32 32 LEU CG C 24.289 0.300 1 319 32 32 LEU N N 123.797 0.300 1 320 33 33 GLN H H 8.914 0.030 1 321 33 33 GLN HA H 4.950 0.030 1 322 33 33 GLN HB2 H 1.914 0.030 2 323 33 33 GLN HB3 H 1.717 0.030 2 324 33 33 GLN HE21 H 6.784 0.030 2 325 33 33 GLN HE22 H 7.233 0.030 2 326 33 33 GLN HG2 H 1.806 0.030 2 327 33 33 GLN HG3 H 1.942 0.030 2 328 33 33 GLN C C 172.858 0.300 1 329 33 33 GLN CA C 51.211 0.300 1 330 33 33 GLN CB C 28.144 0.300 1 331 33 33 GLN CG C 30.860 0.300 1 332 33 33 GLN N N 121.674 0.300 1 333 33 33 GLN NE2 N 111.065 0.300 1 334 34 34 VAL H H 8.862 0.030 1 335 34 34 VAL HA H 3.951 0.030 1 336 34 34 VAL HB H 1.549 0.030 1 337 34 34 VAL HG1 H 0.331 0.030 1 338 34 34 VAL HG2 H 0.212 0.030 1 339 34 34 VAL C C 172.651 0.300 1 340 34 34 VAL CA C 60.511 0.300 1 341 34 34 VAL CB C 29.561 0.300 1 342 34 34 VAL CG1 C 20.277 0.300 2 343 34 34 VAL CG2 C 19.413 0.300 2 344 34 34 VAL N N 127.337 0.300 1 345 35 35 LEU H H 9.037 0.030 1 346 35 35 LEU HA H 4.214 0.030 1 347 35 35 LEU HB2 H 1.090 0.030 2 348 35 35 LEU HB3 H 1.435 0.030 2 349 35 35 LEU HD1 H 0.549 0.030 1 350 35 35 LEU HD2 H 0.547 0.030 1 351 35 35 LEU HG H 1.364 0.030 1 352 35 35 LEU C C 174.319 0.300 1 353 35 35 LEU CA C 52.612 0.300 1 354 35 35 LEU CB C 40.868 0.300 1 355 35 35 LEU CD1 C 22.341 0.300 2 356 35 35 LEU CD2 C 19.664 0.300 2 357 35 35 LEU CG C 24.578 0.300 1 358 35 35 LEU N N 127.337 0.300 1 359 36 36 ASP H H 7.056 0.030 1 360 36 36 ASP HA H 4.744 0.030 1 361 36 36 ASP HB2 H 2.631 0.030 2 362 36 36 ASP HB3 H 2.579 0.030 2 363 36 36 ASP C C 173.570 0.300 1 364 36 36 ASP CA C 52.193 0.300 1 365 36 36 ASP CB C 41.430 0.300 1 366 36 36 ASP N N 115.766 0.300 1 367 37 37 THR H H 8.566 0.030 1 368 37 37 THR HA H 4.054 0.030 1 369 37 37 THR HB H 3.849 0.030 1 370 37 37 THR HG2 H -0.469 0.030 1 371 37 37 THR C C 171.866 0.300 1 372 37 37 THR CA C 57.655 0.300 1 373 37 37 THR CB C 65.441 0.300 1 374 37 37 THR CG2 C 17.139 0.300 1 375 37 37 THR N N 118.721 0.300 1 376 38 38 SER H H 8.419 0.030 1 377 38 38 SER HA H 3.992 0.030 1 378 38 38 SER HB2 H 3.793 0.030 1 379 38 38 SER HB3 H 3.793 0.030 1 380 38 38 SER C C 172.344 0.300 1 381 38 38 SER CA C 59.212 0.300 1 382 38 38 SER CB C 60.932 0.300 1 383 38 38 SER N N 118.373 0.300 1 384 39 39 HIS H H 8.784 0.030 1 385 39 39 HIS HA H 4.742 0.030 1 386 39 39 HIS HB2 H 3.467 0.030 2 387 39 39 HIS HB3 H 3.390 0.030 2 388 39 39 HIS HD2 H 7.194 0.030 1 389 39 39 HIS HE1 H 8.085 0.030 1 390 39 39 HIS C C 172.186 0.300 1 391 39 39 HIS CA C 52.612 0.300 1 392 39 39 HIS CB C 27.185 0.300 1 393 39 39 HIS CD2 C 117.274 0.300 1 394 39 39 HIS CE1 C 134.721 0.300 1 395 39 39 HIS N N 122.373 0.300 1 396 40 40 GLU H H 8.526 0.030 1 397 40 40 GLU HA H 4.193 0.030 1 398 40 40 GLU HB2 H 1.953 0.030 1 399 40 40 GLU HB3 H 1.953 0.030 1 400 40 40 GLU HG2 H 2.203 0.030 1 401 40 40 GLU HG3 H 2.203 0.030 1 402 40 40 GLU C C 175.613 0.300 1 403 40 40 GLU CA C 55.726 0.300 1 404 40 40 GLU CB C 26.937 0.300 1 405 40 40 GLU CG C 33.474 0.300 1 406 40 40 GLU N N 122.839 0.300 1 407 41 41 GLY H H 8.860 0.030 1 408 41 41 GLY HA2 H 3.764 0.030 2 409 41 41 GLY HA3 H 3.570 0.030 2 410 41 41 GLY C C 171.280 0.300 1 411 41 41 GLY CA C 43.188 0.300 1 412 41 41 GLY N N 112.131 0.300 1 413 42 42 TRP H H 7.419 0.030 1 414 42 42 TRP HA H 5.215 0.030 1 415 42 42 TRP HB2 H 2.801 0.030 2 416 42 42 TRP HB3 H 2.496 0.030 2 417 42 42 TRP HD1 H 6.803 0.030 1 418 42 42 TRP HE1 H 9.705 0.030 1 419 42 42 TRP HE3 H 7.060 0.030 1 420 42 42 TRP HH2 H 7.102 0.030 1 421 42 42 TRP HZ2 H 7.236 0.030 1 422 42 42 TRP HZ3 H 6.582 0.030 1 423 42 42 TRP C C 171.717 0.300 1 424 42 42 TRP CA C 53.376 0.300 1 425 42 42 TRP CB C 29.090 0.300 1 426 42 42 TRP CD1 C 124.025 0.300 1 427 42 42 TRP CE3 C 117.533 0.300 1 428 42 42 TRP CH2 C 122.049 0.300 1 429 42 42 TRP CZ2 C 111.762 0.300 1 430 42 42 TRP CZ3 C 118.660 0.300 1 431 42 42 TRP N N 123.046 0.300 1 432 42 42 TRP NE1 N 128.320 0.300 1 433 43 43 TRP H H 8.956 0.030 1 434 43 43 TRP HA H 5.347 0.030 1 435 43 43 TRP HB2 H 2.798 0.030 2 436 43 43 TRP HB3 H 2.685 0.030 2 437 43 43 TRP HD1 H 7.154 0.030 1 438 43 43 TRP HE1 H 9.875 0.030 1 439 43 43 TRP HE3 H 6.486 0.030 1 440 43 43 TRP HH2 H 6.990 0.030 1 441 43 43 TRP HZ2 H 7.372 0.030 1 442 43 43 TRP HZ3 H 5.833 0.030 1 443 43 43 TRP C C 172.861 0.300 1 444 43 43 TRP CA C 50.218 0.300 1 445 43 43 TRP CB C 29.423 0.300 1 446 43 43 TRP CD1 C 120.824 0.300 1 447 43 43 TRP CE3 C 116.710 0.300 1 448 43 43 TRP CH2 C 122.001 0.300 1 449 43 43 TRP CZ2 C 111.762 0.300 1 450 43 43 TRP CZ3 C 119.407 0.300 1 451 43 43 TRP N N 124.498 0.300 1 452 43 43 TRP NE1 N 128.271 0.300 1 453 44 44 LEU H H 8.400 0.030 1 454 44 44 LEU HA H 4.018 0.030 1 455 44 44 LEU HB2 H 1.598 0.030 2 456 44 44 LEU HB3 H 1.134 0.030 2 457 44 44 LEU HD1 H 0.628 0.030 1 458 44 44 LEU HD2 H 0.212 0.030 1 459 44 44 LEU HG H 1.100 0.030 1 460 44 44 LEU C C 172.826 0.300 1 461 44 44 LEU CA C 52.193 0.300 1 462 44 44 LEU CB C 40.952 0.300 1 463 44 44 LEU CD1 C 22.659 0.300 2 464 44 44 LEU CD2 C 18.999 0.300 2 465 44 44 LEU CG C 24.419 0.300 1 466 44 44 LEU N N 124.487 0.300 1 467 45 45 ALA H H 9.154 0.030 1 468 45 45 ALA HA H 5.236 0.030 1 469 45 45 ALA HB H 1.060 0.030 1 470 45 45 ALA C C 170.979 0.300 1 471 45 45 ALA CA C 48.032 0.300 1 472 45 45 ALA CB C 22.545 0.300 1 473 45 45 ALA N N 130.899 0.300 1 474 46 46 ARG H H 8.677 0.030 1 475 46 46 ARG HA H 5.210 0.030 1 476 46 46 ARG HB2 H 1.772 0.030 2 477 46 46 ARG HB3 H 1.694 0.030 2 478 46 46 ARG HD2 H 3.110 0.030 1 479 46 46 ARG HD3 H 3.110 0.030 1 480 46 46 ARG HG2 H 1.597 0.030 2 481 46 46 ARG HG3 H 1.466 0.030 2 482 46 46 ARG C C 173.053 0.300 1 483 46 46 ARG CA C 51.380 0.300 1 484 46 46 ARG CB C 32.423 0.300 1 485 46 46 ARG CD C 41.282 0.300 1 486 46 46 ARG CG C 24.090 0.300 1 487 46 46 ARG N N 114.249 0.300 1 488 47 47 HIS H H 8.716 0.030 1 489 47 47 HIS HA H 4.440 0.030 1 490 47 47 HIS HB2 H 2.946 0.030 2 491 47 47 HIS HB3 H 3.259 0.030 2 492 47 47 HIS HD2 H 7.119 0.030 1 493 47 47 HIS HE1 H 8.313 0.030 1 494 47 47 HIS C C 173.990 0.300 1 495 47 47 HIS CA C 56.075 0.300 1 496 47 47 HIS CB C 30.238 0.300 1 497 47 47 HIS CD2 C 114.540 0.300 1 498 47 47 HIS CE1 C 136.633 0.300 1 499 47 47 HIS N N 122.565 0.300 1 500 48 48 LEU H H 8.101 0.030 1 501 48 48 LEU HA H 4.307 0.030 1 502 48 48 LEU HB2 H 1.559 0.030 2 503 48 48 LEU HB3 H 1.442 0.030 2 504 48 48 LEU HD1 H 0.746 0.030 1 505 48 48 LEU HD2 H 0.769 0.030 1 506 48 48 LEU HG H 1.567 0.030 1 507 48 48 LEU C C 174.895 0.300 1 508 48 48 LEU CA C 53.215 0.300 1 509 48 48 LEU CB C 40.288 0.300 1 510 48 48 LEU CD1 C 22.848 0.300 2 511 48 48 LEU CD2 C 21.171 0.300 2 512 48 48 LEU CG C 24.711 0.300 1 513 48 48 LEU N N 121.711 0.300 1 514 49 49 GLU H H 8.499 0.030 1 515 49 49 GLU HA H 4.337 0.030 1 516 49 49 GLU HB2 H 2.009 0.030 2 517 49 49 GLU HB3 H 1.903 0.030 2 518 49 49 GLU HG2 H 2.162 0.030 2 519 49 49 GLU HG3 H 2.129 0.030 2 520 49 49 GLU C C 173.218 0.300 1 521 49 49 GLU CA C 53.382 0.300 1 522 49 49 GLU CB C 28.515 0.300 1 523 49 49 GLU CG C 33.872 0.300 1 524 49 49 GLU N N 119.643 0.300 1 525 50 50 LYS H H 8.262 0.030 1 526 50 50 LYS HA H 4.221 0.030 1 527 50 50 LYS HB2 H 1.671 0.030 2 528 50 50 LYS HB3 H 1.579 0.030 2 529 50 50 LYS HD2 H 1.523 0.030 1 530 50 50 LYS HD3 H 1.523 0.030 1 531 50 50 LYS HE2 H 2.824 0.030 1 532 50 50 LYS HE3 H 2.824 0.030 1 533 50 50 LYS HG2 H 1.261 0.030 1 534 50 50 LYS HG3 H 1.261 0.030 1 535 50 50 LYS C C 173.652 0.300 1 536 50 50 LYS CA C 53.628 0.300 1 537 50 50 LYS CB C 30.443 0.300 1 538 50 50 LYS CD C 26.312 0.300 1 539 50 50 LYS CE C 39.597 0.300 1 540 50 50 LYS CG C 22.010 0.300 1 541 50 50 LYS N N 122.479 0.300 1 542 51 51 LYS H H 8.299 0.030 1 543 51 51 LYS HA H 4.287 0.030 1 544 51 51 LYS HB2 H 1.723 0.030 2 545 51 51 LYS HB3 H 1.643 0.030 2 546 51 51 LYS HD2 H 1.525 0.030 1 547 51 51 LYS HD3 H 1.525 0.030 1 548 51 51 LYS HE2 H 2.824 0.030 1 549 51 51 LYS HE3 H 2.824 0.030 1 550 51 51 LYS HG2 H 1.261 0.030 1 551 51 51 LYS HG3 H 1.261 0.030 1 552 51 51 LYS C C 174.403 0.300 1 553 51 51 LYS CA C 53.367 0.300 1 554 51 51 LYS CB C 30.679 0.300 1 555 51 51 LYS CD C 26.307 0.300 1 556 51 51 LYS CE C 39.507 0.300 1 557 51 51 LYS CG C 21.859 0.300 1 558 51 51 LYS N N 122.863 0.300 1 559 52 52 GLY H H 8.376 0.030 1 560 52 52 GLY HA2 H 3.923 0.030 1 561 52 52 GLY HA3 H 3.923 0.030 1 562 52 52 GLY C C 171.717 0.300 1 563 52 52 GLY CA C 42.688 0.300 1 564 52 52 GLY N N 109.839 0.300 1 565 53 53 THR H H 8.016 0.030 1 566 53 53 THR HA H 4.279 0.030 1 567 53 53 THR HB H 4.188 0.030 1 568 53 53 THR HG2 H 1.103 0.030 1 569 53 53 THR C C 172.756 0.300 1 570 53 53 THR CA C 59.142 0.300 1 571 53 53 THR CB C 67.307 0.300 1 572 53 53 THR CG2 C 18.928 0.300 1 573 53 53 THR N N 112.511 0.300 1 574 54 54 GLY H H 8.391 0.030 1 575 54 54 GLY HA2 H 3.885 0.030 1 576 54 54 GLY HA3 H 3.885 0.030 1 577 54 54 GLY C C 171.674 0.300 1 578 54 54 GLY CA C 42.776 0.300 1 579 54 54 GLY N N 110.870 0.300 1 580 55 55 LEU H H 8.157 0.030 1 581 55 55 LEU HA H 4.239 0.030 1 582 55 55 LEU HB2 H 1.550 0.030 2 583 55 55 LEU HB3 H 1.519 0.030 2 584 55 55 LEU HD1 H 0.818 0.030 1 585 55 55 LEU HD2 H 0.767 0.030 1 586 55 55 LEU HG H 1.513 0.030 1 587 55 55 LEU C C 175.612 0.300 1 588 55 55 LEU CA C 52.938 0.300 1 589 55 55 LEU CB C 39.586 0.300 1 590 55 55 LEU CD1 C 22.211 0.300 2 591 55 55 LEU CD2 C 20.879 0.300 2 592 55 55 LEU CG C 24.308 0.300 1 593 55 55 LEU N N 121.911 0.300 1 594 56 56 GLY H H 8.441 0.030 1 595 56 56 GLY HA2 H 3.855 0.030 1 596 56 56 GLY HA3 H 3.855 0.030 1 597 56 56 GLY C C 171.642 0.300 1 598 56 56 GLY CA C 42.944 0.300 1 599 56 56 GLY N N 109.809 0.300 1 600 57 57 GLN H H 7.977 0.030 1 601 57 57 GLN HA H 4.272 0.030 1 602 57 57 GLN HB2 H 2.013 0.030 2 603 57 57 GLN HB3 H 1.867 0.030 2 604 57 57 GLN HE21 H 6.765 0.030 2 605 57 57 GLN HE22 H 7.421 0.030 2 606 57 57 GLN HG2 H 2.229 0.030 1 607 57 57 GLN HG3 H 2.229 0.030 1 608 57 57 GLN C C 173.114 0.300 1 609 57 57 GLN CA C 53.007 0.300 1 610 57 57 GLN CB C 27.199 0.300 1 611 57 57 GLN CG C 31.117 0.300 1 612 57 57 GLN N N 119.164 0.300 1 613 57 57 GLN NE2 N 112.095 0.300 1 614 58 58 GLN H H 8.481 0.030 1 615 58 58 GLN HA H 4.347 0.030 1 616 58 58 GLN HB2 H 1.992 0.030 2 617 58 58 GLN HB3 H 2.111 0.030 2 618 58 58 GLN HE21 H 6.810 0.030 2 619 58 58 GLN HE22 H 7.454 0.030 2 620 58 58 GLN HG2 H 2.302 0.030 2 621 58 58 GLN HG3 H 2.385 0.030 2 622 58 58 GLN C C 173.119 0.300 1 623 58 58 GLN CA C 53.355 0.300 1 624 58 58 GLN CB C 26.717 0.300 1 625 58 58 GLN CG C 31.309 0.300 1 626 58 58 GLN N N 122.031 0.300 1 627 58 58 GLN NE2 N 111.940 0.300 1 628 59 59 LEU H H 8.481 0.030 1 629 59 59 LEU HA H 4.440 0.030 1 630 59 59 LEU HB2 H 1.676 0.030 2 631 59 59 LEU HB3 H 1.617 0.030 2 632 59 59 LEU HD1 H 0.878 0.030 1 633 59 59 LEU HD2 H 0.813 0.030 1 634 59 59 LEU HG H 1.617 0.030 1 635 59 59 LEU C C 172.933 0.300 1 636 59 59 LEU CA C 53.127 0.300 1 637 59 59 LEU CB C 40.625 0.300 1 638 59 59 LEU CD1 C 22.511 0.300 2 639 59 59 LEU CD2 C 20.907 0.300 2 640 59 59 LEU CG C 24.430 0.300 1 641 59 59 LEU N N 124.059 0.300 1 642 60 60 GLN H H 7.911 0.030 1 643 60 60 GLN HA H 5.444 0.030 1 644 60 60 GLN HB2 H 1.876 0.030 2 645 60 60 GLN HB3 H 1.821 0.030 2 646 60 60 GLN HE21 H 6.689 0.030 2 647 60 60 GLN HE22 H 7.298 0.030 2 648 60 60 GLN HG2 H 2.070 0.030 1 649 60 60 GLN HG3 H 2.070 0.030 1 650 60 60 GLN C C 172.138 0.300 1 651 60 60 GLN CA C 51.148 0.300 1 652 60 60 GLN CB C 30.171 0.300 1 653 60 60 GLN CG C 30.743 0.300 1 654 60 60 GLN N N 116.993 0.300 1 655 60 60 GLN NE2 N 111.295 0.300 1 656 61 61 GLY H H 8.852 0.030 1 657 61 61 GLY HA2 H 3.895 0.030 2 658 61 61 GLY HA3 H 3.802 0.030 2 659 61 61 GLY C C 168.646 0.300 1 660 61 61 GLY CA C 42.700 0.300 1 661 61 61 GLY N N 109.137 0.300 1 662 62 62 TYR H H 8.943 0.030 1 663 62 62 TYR HA H 5.181 0.030 1 664 62 62 TYR HB2 H 2.798 0.030 2 665 62 62 TYR HB3 H 2.584 0.030 2 666 62 62 TYR HD1 H 6.814 0.030 1 667 62 62 TYR HD2 H 6.814 0.030 1 668 62 62 TYR HE1 H 6.699 0.030 1 669 62 62 TYR HE2 H 6.699 0.030 1 670 62 62 TYR C C 173.647 0.300 1 671 62 62 TYR CA C 57.138 0.300 1 672 62 62 TYR CB C 37.696 0.300 1 673 62 62 TYR CD1 C 130.066 0.300 1 674 62 62 TYR CD2 C 130.066 0.300 1 675 62 62 TYR CE1 C 115.667 0.300 1 676 62 62 TYR CE2 C 115.667 0.300 1 677 62 62 TYR N N 119.752 0.300 1 678 63 63 ILE H H 9.253 0.030 1 679 63 63 ILE HA H 4.914 0.030 1 680 63 63 ILE HB H 1.468 0.030 1 681 63 63 ILE HD1 H 0.220 0.030 1 682 63 63 ILE HG12 H 0.921 0.030 2 683 63 63 ILE HG13 H 1.187 0.030 2 684 63 63 ILE HG2 H 0.922 0.030 1 685 63 63 ILE C C 169.507 0.300 1 686 63 63 ILE CA C 54.180 0.300 1 687 63 63 ILE CB C 37.561 0.300 1 688 63 63 ILE CD1 C 12.557 0.300 1 689 63 63 ILE CG1 C 22.310 0.300 1 690 63 63 ILE CG2 C 18.647 0.300 1 691 63 63 ILE N N 112.378 0.300 1 692 64 64 PRO HA H 3.782 0.030 1 693 64 64 PRO HB2 H 1.117 0.030 2 694 64 64 PRO HB3 H 1.296 0.030 2 695 64 64 PRO HD2 H 2.678 0.030 1 696 64 64 PRO HD3 H 2.678 0.030 1 697 64 64 PRO HG2 H 0.574 0.030 1 698 64 64 PRO HG3 H 0.574 0.030 1 699 64 64 PRO C C 176.759 0.300 1 700 64 64 PRO CA C 58.120 0.300 1 701 64 64 PRO CB C 27.405 0.300 1 702 64 64 PRO CD C 47.004 0.300 1 703 64 64 PRO CG C 24.374 0.300 1 704 65 65 SER H H 7.362 0.030 1 705 65 65 SER HA H 2.435 0.030 1 706 65 65 SER HB2 H 1.712 0.030 2 707 65 65 SER HB3 H 1.289 0.030 2 708 65 65 SER C C 171.424 0.300 1 709 65 65 SER CA C 57.934 0.300 1 710 65 65 SER CB C 58.166 0.300 1 711 65 65 SER N N 121.087 0.300 1 712 66 66 ASN H H 7.903 0.030 1 713 66 66 ASN HA H 4.542 0.030 1 714 66 66 ASN HB2 H 2.577 0.030 2 715 66 66 ASN HB3 H 2.890 0.030 2 716 66 66 ASN HD21 H 7.404 0.030 2 717 66 66 ASN HD22 H 6.604 0.030 2 718 66 66 ASN C C 172.854 0.300 1 719 66 66 ASN CA C 50.550 0.300 1 720 66 66 ASN CB C 33.668 0.300 1 721 66 66 ASN N N 114.429 0.300 1 722 66 66 ASN ND2 N 111.801 0.300 1 723 67 67 TYR H H 7.738 0.030 1 724 67 67 TYR HA H 4.724 0.030 1 725 67 67 TYR HB2 H 3.298 0.030 2 726 67 67 TYR HB3 H 3.582 0.030 2 727 67 67 TYR HD1 H 7.058 0.030 1 728 67 67 TYR HD2 H 7.058 0.030 1 729 67 67 TYR HE1 H 6.907 0.030 1 730 67 67 TYR HE2 H 6.907 0.030 1 731 67 67 TYR C C 172.266 0.300 1 732 67 67 TYR CA C 55.772 0.300 1 733 67 67 TYR CB C 36.227 0.300 1 734 67 67 TYR CD1 C 129.247 0.300 1 735 67 67 TYR CD2 C 129.247 0.300 1 736 67 67 TYR CE1 C 115.894 0.300 1 737 67 67 TYR CE2 C 115.894 0.300 1 738 67 67 TYR N N 119.477 0.300 1 739 68 68 VAL H H 6.998 0.030 1 740 68 68 VAL HA H 5.281 0.030 1 741 68 68 VAL HB H 1.980 0.030 1 742 68 68 VAL HG1 H 0.268 0.030 1 743 68 68 VAL HG2 H 0.459 0.030 1 744 68 68 VAL C C 171.201 0.300 1 745 68 68 VAL CA C 55.808 0.300 1 746 68 68 VAL CB C 33.879 0.300 1 747 68 68 VAL CG1 C 19.272 0.300 2 748 68 68 VAL CG2 C 16.068 0.300 2 749 68 68 VAL N N 108.445 0.300 1 750 69 69 ALA H H 8.736 0.030 1 751 69 69 ALA HA H 4.840 0.030 1 752 69 69 ALA HB H 1.346 0.030 1 753 69 69 ALA C C 173.574 0.300 1 754 69 69 ALA CA C 47.895 0.300 1 755 69 69 ALA CB C 20.664 0.300 1 756 69 69 ALA N N 121.675 0.300 1 757 70 70 GLU H H 8.916 0.030 1 758 70 70 GLU HA H 3.134 0.030 1 759 70 70 GLU HB2 H 1.654 0.030 1 760 70 70 GLU HB3 H 1.654 0.030 1 761 70 70 GLU HG2 H 1.886 0.030 1 762 70 70 GLU HG3 H 1.886 0.030 1 763 70 70 GLU C C 173.091 0.300 1 764 70 70 GLU CA C 55.470 0.300 1 765 70 70 GLU CB C 27.132 0.300 1 766 70 70 GLU CG C 34.008 0.300 1 767 70 70 GLU N N 122.870 0.300 1 768 71 71 ASP H H 8.168 0.030 1 769 71 71 ASP HA H 4.592 0.030 1 770 71 71 ASP HB2 H 2.341 0.030 2 771 71 71 ASP HB3 H 2.133 0.030 2 772 71 71 ASP C C 172.734 0.300 1 773 71 71 ASP CA C 50.590 0.300 1 774 71 71 ASP CB C 40.362 0.300 1 775 71 71 ASP N N 124.248 0.300 1 776 72 72 SER H H 8.111 0.030 1 777 72 72 SER HA H 4.323 0.030 1 778 72 72 SER HB2 H 3.775 0.030 2 779 72 72 SER HB3 H 3.694 0.030 2 780 72 72 SER C C 172.253 0.300 1 781 72 72 SER CA C 55.772 0.300 1 782 72 72 SER CB C 61.404 0.300 1 783 72 72 SER N N 117.456 0.300 1 784 73 73 GLY H H 8.161 0.030 1 785 73 73 GLY HA2 H 3.800 0.030 1 786 73 73 GLY HA3 H 3.800 0.030 1 787 73 73 GLY C C 169.184 0.300 1 788 73 73 GLY CA C 42.110 0.300 1 789 73 73 GLY N N 110.273 0.300 1 790 74 74 PRO HA H 4.304 0.030 1 791 74 74 PRO HB2 H 2.119 0.030 2 792 74 74 PRO HB3 H 1.818 0.030 2 793 74 74 PRO HD2 H 3.292 0.030 2 794 74 74 PRO HD3 H 3.226 0.030 2 795 74 74 PRO HG2 H 1.838 0.030 1 796 74 74 PRO HG3 H 1.838 0.030 1 797 74 74 PRO C C 174.686 0.300 1 798 74 74 PRO CA C 60.490 0.300 1 799 74 74 PRO CB C 29.494 0.300 1 800 74 74 PRO CD C 46.901 0.300 1 801 74 74 PRO CG C 24.419 0.300 1 802 75 75 SER H H 8.351 0.030 1 803 75 75 SER HA H 4.366 0.030 1 804 75 75 SER HB2 H 3.773 0.030 1 805 75 75 SER HB3 H 3.773 0.030 1 806 75 75 SER C C 172.068 0.300 1 807 75 75 SER CA C 55.703 0.300 1 808 75 75 SER CB C 61.201 0.300 1 809 75 75 SER N N 116.341 0.300 1 810 76 76 SER H H 8.193 0.030 1 811 76 76 SER HA H 4.389 0.030 1 812 76 76 SER HB2 H 3.777 0.030 1 813 76 76 SER HB3 H 3.777 0.030 1 814 76 76 SER C C 171.310 0.300 1 815 76 76 SER CA C 55.749 0.300 1 816 76 76 SER CB C 61.336 0.300 1 817 76 76 SER N N 117.730 0.300 1 818 77 77 GLY H H 7.928 0.030 1 819 77 77 GLY HA2 H 3.698 0.030 2 820 77 77 GLY HA3 H 3.657 0.030 2 821 77 77 GLY C C 176.358 0.300 1 822 77 77 GLY CA C 43.526 0.300 1 823 77 77 GLY N N 116.745 0.300 1 stop_ save_