data_18700 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of XIAP(RING)-binding domain of human XAF1 ; _BMRB_accession_number 18700 _BMRB_flat_file_name bmr18700.str _Entry_type original _Submission_date 2012-09-03 _Accession_date 2012-09-03 _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 Tse 'Man Kit' . . 2 Cho 'Chi Kong' . . 3 Guan Xiao . . 4 Sze 'Kong Hung' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 334 "13C chemical shifts" 237 "15N chemical shifts" 57 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-12 original author . stop_ _Original_release_date 2013-02-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Domain organization of XAF1 and the identification and characterization of XIAP(RING) -binding domain of XAF1.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22811387 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tse 'Man Kit' . . 2 Cho 'Chi Kong' . . 3 Wong 'Wai Fung' . . 4 Zou Bing . . 5 Hui 'Sin Kam' . . 6 Wong 'Benjamin Chun Yu' . . 7 Sze 'Kong Hung' . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein science : a publication of the Protein Society' _Journal_volume 21 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1418 _Page_last 1428 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'XIAP(RING)-binding domain of XAF1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'XIAP(RING)-binding domain of XAF1' $XAF1 'ZINC ION' $entity_ZN 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_XAF1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 6202.163 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 55 _Mol_residue_sequence ; GSEFTSSPRGDKAAYDILRR CSQCGILLPLPILNQHQEKC RWLASSKGKQVRNFS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLU 4 PHE 5 THR 6 SER 7 SER 8 PRO 9 ARG 10 GLY 11 ASP 12 LYS 13 ALA 14 ALA 15 TYR 16 ASP 17 ILE 18 LEU 19 ARG 20 ARG 21 CYS 22 SER 23 GLN 24 CYS 25 GLY 26 ILE 27 LEU 28 LEU 29 PRO 30 LEU 31 PRO 32 ILE 33 LEU 34 ASN 35 GLN 36 HIS 37 GLN 38 GLU 39 LYS 40 CYS 41 ARG 42 TRP 43 LEU 44 ALA 45 SER 46 SER 47 LYS 48 GLY 49 LYS 50 GLN 51 VAL 52 ARG 53 ASN 54 PHE 55 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2LXW "The Solution Structure Of Xiap(ring)-binding Domain Of Human Xaf1" 100.00 55 100.00 100.00 1.07e-31 DBJ BAF82965 "unnamed protein product [Homo sapiens]" 92.73 199 100.00 100.00 2.04e-27 DBJ BAF85399 "unnamed protein product [Homo sapiens]" 92.73 301 100.00 100.00 7.50e-27 DBJ BAF85537 "unnamed protein product [Homo sapiens]" 92.73 282 100.00 100.00 7.38e-27 DBJ BAG51823 "unnamed protein product [Homo sapiens]" 60.00 241 100.00 100.00 9.99e-14 GB AAH73156 "XIAP associated factor 1 [Homo sapiens]" 92.73 301 100.00 100.00 7.50e-27 GB AIC51642 "XAF1, partial [synthetic construct]" 92.73 301 100.00 100.00 7.50e-27 GB EAW90287 "XIAP associated factor-1, isoform CRA_a [Homo sapiens]" 60.00 241 100.00 100.00 9.42e-14 GB EAW90288 "XIAP associated factor-1, isoform CRA_b [Homo sapiens]" 92.73 301 100.00 100.00 7.50e-27 GB EAW90289 "XIAP associated factor-1, isoform CRA_b [Homo sapiens]" 92.73 301 100.00 100.00 7.50e-27 REF NP_059993 "XIAP-associated factor 1 isoform 1 [Homo sapiens]" 92.73 301 100.00 100.00 7.50e-27 REF NP_954590 "XIAP-associated factor 1 isoform 2 [Homo sapiens]" 92.73 282 100.00 100.00 6.87e-27 REF XP_001167990 "PREDICTED: XIAP-associated factor 1 isoform X3 [Pan troglodytes]" 92.73 282 98.04 98.04 1.76e-25 REF XP_003274639 "PREDICTED: XIAP-associated factor 1 isoform X3 [Nomascus leucogenys]" 92.73 282 98.04 100.00 1.21e-26 REF XP_003274640 "PREDICTED: XIAP-associated factor 1 isoform X2 [Nomascus leucogenys]" 92.73 301 98.04 100.00 1.22e-26 SP Q6GPH4 "RecName: Full=XIAP-associated factor 1; AltName: Full=BIRC4-binding protein" 92.73 301 100.00 100.00 7.50e-27 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $XAF1 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 _Details $XAF1 'recombinant technology' . Escherichia coli BL21(DE3) pGB1-HIS 'pGB1-HIS vector is modified from pET-32a vector' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $XAF1 1.2 mM '[U-100% 13C; U-100% 15N]' BisTris-HCl 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 5 mM D10 PMSF 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'automated peak assignments' 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Equipped with a TCI cyroprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 6.7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . 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 TSP C 13 'methyl protons' ppm 0 internal indirect . . . 0.2514 TSP H 1 'methyl protons' ppm 0 internal direct . . . 1.0 TSP N 15 'methyl protons' ppm 0 internal indirect . . . 0.1013 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D HNCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'XIAP(RING)-binding domain of XAF1' _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 1 1 GLY HA2 H 3.890 0.030 . 2 1 1 GLY HA3 H 3.890 0.030 . 3 1 1 GLY CA C 43.543 0.300 . 4 2 2 SER HA H 4.474 0.030 . 5 2 2 SER HB2 H 3.824 0.030 . 6 2 2 SER HB3 H 3.824 0.030 . 7 2 2 SER C C 174.533 0.300 . 8 2 2 SER CA C 58.351 0.300 . 9 2 2 SER CB C 63.851 0.300 . 10 3 3 GLU H H 8.805 0.030 . 11 3 3 GLU HA H 4.236 0.030 . 12 3 3 GLU HB2 H 1.835 0.030 . 13 3 3 GLU HB3 H 1.905 0.030 . 14 3 3 GLU HG2 H 2.078 0.030 . 15 3 3 GLU HG3 H 2.156 0.030 . 16 3 3 GLU C C 176.326 0.300 . 17 3 3 GLU CA C 57.082 0.300 . 18 3 3 GLU CB C 29.955 0.300 . 19 3 3 GLU CG C 35.983 0.300 . 20 3 3 GLU N N 123.130 0.300 . 21 4 4 PHE H H 8.367 0.030 . 22 4 4 PHE HA H 4.709 0.030 . 23 4 4 PHE HB2 H 3.018 0.030 . 24 4 4 PHE HB3 H 3.181 0.030 . 25 4 4 PHE HE1 H 7.332 0.030 . 26 4 4 PHE HE2 H 7.332 0.030 . 27 4 4 PHE C C 176.013 0.300 . 28 4 4 PHE CA C 57.875 0.300 . 29 4 4 PHE CB C 39.610 0.300 . 30 4 4 PHE CE1 C 131.637 0.300 . 31 4 4 PHE CE2 C 131.857 0.300 . 32 4 4 PHE N N 120.886 0.300 . 33 5 5 THR H H 8.079 0.030 . 34 5 5 THR HA H 4.345 0.030 . 35 5 5 THR HB H 4.177 0.030 . 36 5 5 THR HG2 H 1.170 0.030 . 37 5 5 THR C C 174.189 0.300 . 38 5 5 THR CA C 61.653 0.300 . 39 5 5 THR CB C 69.973 0.300 . 40 5 5 THR CG2 C 21.446 0.300 . 41 5 5 THR N N 116.070 0.300 . 42 6 6 SER H H 8.307 0.030 . 43 6 6 SER HA H 4.472 0.030 . 44 6 6 SER HB2 H 3.865 0.030 . 45 6 6 SER HB3 H 3.865 0.030 . 46 6 6 SER C C 174.205 0.300 . 47 6 6 SER CA C 58.312 0.300 . 48 6 6 SER CB C 63.812 0.300 . 49 6 6 SER N N 118.234 0.300 . 50 7 7 SER H H 8.351 0.030 . 51 7 7 SER HA H 4.768 0.030 . 52 7 7 SER HB2 H 3.854 0.030 . 53 7 7 SER HB3 H 3.854 0.030 . 54 7 7 SER CA C 56.540 0.300 . 55 7 7 SER CB C 63.496 0.300 . 56 7 7 SER N N 118.827 0.300 . 57 8 8 PRO HA H 4.410 0.030 . 58 8 8 PRO HB2 H 1.900 0.030 . 59 8 8 PRO HB3 H 2.279 0.030 . 60 8 8 PRO HG2 H 2.000 0.030 . 61 8 8 PRO HG3 H 2.000 0.030 . 62 8 8 PRO HD2 H 3.706 0.030 . 63 8 8 PRO HD3 H 3.805 0.030 . 64 8 8 PRO C C 177.219 0.300 . 65 8 8 PRO CA C 63.515 0.300 . 66 8 8 PRO CB C 32.121 0.300 . 67 8 8 PRO CG C 27.443 0.300 . 68 8 8 PRO CD C 50.742 0.300 . 69 9 9 ARG H H 8.474 0.030 . 70 9 9 ARG HA H 4.312 0.030 . 71 9 9 ARG HB2 H 1.732 0.030 . 72 9 9 ARG HB3 H 1.732 0.030 . 73 9 9 ARG HG2 H 1.634 0.030 . 74 9 9 ARG HG3 H 1.654 0.030 . 75 9 9 ARG HD2 H 3.176 0.030 . 76 9 9 ARG HD3 H 3.176 0.030 . 77 9 9 ARG C C 177.116 0.300 . 78 9 9 ARG CA C 56.315 0.300 . 79 9 9 ARG CB C 30.997 0.300 . 80 9 9 ARG CG C 27.359 0.300 . 81 9 9 ARG CD C 43.327 0.300 . 82 9 9 ARG N N 120.954 0.300 . 83 10 10 GLY H H 8.390 0.030 . 84 10 10 GLY HA2 H 3.958 0.030 . 85 10 10 GLY HA3 H 3.958 0.030 . 86 10 10 GLY C C 174.092 0.300 . 87 10 10 GLY CA C 45.488 0.300 . 88 10 10 GLY N N 109.733 0.300 . 89 11 11 ASP H H 8.327 0.030 . 90 11 11 ASP HA H 4.598 0.030 . 91 11 11 ASP HB2 H 2.681 0.030 . 92 11 11 ASP HB3 H 2.681 0.030 . 93 11 11 ASP C C 176.751 0.300 . 94 11 11 ASP CA C 54.505 0.300 . 95 11 11 ASP CB C 41.212 0.300 . 96 11 11 ASP N N 120.653 0.300 . 97 12 12 LYS H H 8.297 0.030 . 98 12 12 LYS HA H 4.245 0.030 . 99 12 12 LYS HB2 H 1.809 0.030 . 100 12 12 LYS HB3 H 1.809 0.030 . 101 12 12 LYS HG2 H 1.440 0.030 . 102 12 12 LYS HG3 H 1.440 0.030 . 103 12 12 LYS HD2 H 1.661 0.030 . 104 12 12 LYS HD3 H 1.661 0.030 . 105 12 12 LYS HE2 H 2.975 0.030 . 106 12 12 LYS HE3 H 2.975 0.030 . 107 12 12 LYS C C 177.091 0.300 . 108 12 12 LYS CA C 57.093 0.300 . 109 12 12 LYS CB C 32.742 0.300 . 110 12 12 LYS CG C 25.097 0.300 . 111 12 12 LYS CD C 29.080 0.300 . 112 12 12 LYS CE C 42.061 0.300 . 113 12 12 LYS N N 121.545 0.300 . 114 13 13 ALA H H 8.300 0.030 . 115 13 13 ALA HA H 4.235 0.030 . 116 13 13 ALA HB H 1.355 0.030 . 117 13 13 ALA C C 178.328 0.300 . 118 13 13 ALA CA C 53.169 0.300 . 119 13 13 ALA CB C 19.004 0.300 . 120 13 13 ALA N N 124.017 0.300 . 121 14 14 ALA H H 8.088 0.030 . 122 14 14 ALA HA H 4.208 0.030 . 123 14 14 ALA HB H 1.349 0.030 . 124 14 14 ALA C C 178.028 0.300 . 125 14 14 ALA CA C 53.302 0.300 . 126 14 14 ALA CB C 18.988 0.300 . 127 14 14 ALA N N 122.114 0.300 . 128 15 15 TYR H H 7.894 0.030 . 129 15 15 TYR HA H 4.296 0.030 . 130 15 15 TYR HB2 H 2.975 0.030 . 131 15 15 TYR HB3 H 3.099 0.030 . 132 15 15 TYR HD1 H 7.158 0.030 . 133 15 15 TYR HD2 H 7.157 0.030 . 134 15 15 TYR HE1 H 6.811 0.030 . 135 15 15 TYR HE2 H 6.811 0.030 . 136 15 15 TYR C C 175.552 0.300 . 137 15 15 TYR CA C 58.998 0.300 . 138 15 15 TYR CB C 38.475 0.300 . 139 15 15 TYR CD1 C 132.578 0.300 . 140 15 15 TYR CD2 C 133.226 0.300 . 141 15 15 TYR CE1 C 118.282 0.300 . 142 15 15 TYR CE2 C 118.212 0.300 . 143 15 15 TYR N N 116.555 0.300 . 144 16 16 ASP H H 8.061 0.030 . 145 16 16 ASP HA H 4.613 0.030 . 146 16 16 ASP HB2 H 2.682 0.030 . 147 16 16 ASP HB3 H 2.623 0.030 . 148 16 16 ASP C C 175.901 0.300 . 149 16 16 ASP CA C 54.563 0.300 . 150 16 16 ASP CB C 41.204 0.300 . 151 16 16 ASP N N 118.857 0.300 . 152 17 17 ILE H H 7.735 0.030 . 153 17 17 ILE HA H 4.103 0.030 . 154 17 17 ILE HB H 1.962 0.030 . 155 17 17 ILE HG12 H 1.186 0.030 . 156 17 17 ILE HG13 H 1.535 0.030 . 157 17 17 ILE HG2 H 0.883 0.030 . 158 17 17 ILE HD1 H 0.866 0.030 . 159 17 17 ILE C C 174.638 0.300 . 160 17 17 ILE CA C 61.095 0.300 . 161 17 17 ILE CB C 38.344 0.300 . 162 17 17 ILE CG1 C 27.337 0.300 . 163 17 17 ILE CG2 C 17.742 0.300 . 164 17 17 ILE CD1 C 12.958 0.300 . 165 17 17 ILE N N 120.990 0.300 . 166 18 18 LEU H H 8.259 0.030 . 167 18 18 LEU HA H 4.790 0.030 . 168 18 18 LEU HB2 H 1.062 0.030 . 169 18 18 LEU HB3 H 1.670 0.030 . 170 18 18 LEU HG H 1.549 0.030 . 171 18 18 LEU HD1 H 0.620 0.030 . 172 18 18 LEU HD2 H 0.834 0.030 . 173 18 18 LEU C C 177.166 0.300 . 174 18 18 LEU CA C 53.797 0.300 . 175 18 18 LEU CB C 43.694 0.300 . 176 18 18 LEU CG C 27.240 0.300 . 177 18 18 LEU CD1 C 23.043 0.300 . 178 18 18 LEU CD2 C 25.602 0.300 . 179 18 18 LEU N N 125.553 0.300 . 180 19 19 ARG H H 8.981 0.030 . 181 19 19 ARG HA H 4.539 0.030 . 182 19 19 ARG HB2 H 1.566 0.030 . 183 19 19 ARG HB3 H 1.741 0.030 . 184 19 19 ARG HG2 H 1.565 0.030 . 185 19 19 ARG HG3 H 1.565 0.030 . 186 19 19 ARG HD2 H 3.111 0.030 . 187 19 19 ARG HD3 H 3.308 0.030 . 188 19 19 ARG C C 173.848 0.300 . 189 19 19 ARG CA C 53.838 0.300 . 190 19 19 ARG CB C 34.883 0.300 . 191 19 19 ARG CG C 27.338 0.300 . 192 19 19 ARG CD C 43.069 0.300 . 193 19 19 ARG N N 123.113 0.300 . 194 20 20 ARG H H 8.369 0.030 . 195 20 20 ARG HA H 4.905 0.030 . 196 20 20 ARG HB2 H 1.360 0.030 . 197 20 20 ARG HB3 H 1.494 0.030 . 198 20 20 ARG HG2 H 1.294 0.030 . 199 20 20 ARG HG3 H 1.356 0.030 . 200 20 20 ARG HD2 H 3.055 0.030 . 201 20 20 ARG HD3 H 3.179 0.030 . 202 20 20 ARG C C 177.030 0.300 . 203 20 20 ARG CA C 55.207 0.300 . 204 20 20 ARG CB C 31.916 0.300 . 205 20 20 ARG CG C 28.909 0.300 . 206 20 20 ARG CD C 43.329 0.300 . 207 20 20 ARG N N 121.118 0.300 . 208 21 21 CYS H H 8.789 0.030 . 209 21 21 CYS HA H 4.463 0.030 . 210 21 21 CYS HB2 H 2.669 0.030 . 211 21 21 CYS HB3 H 3.199 0.030 . 212 21 21 CYS C C 178.405 0.300 . 213 21 21 CYS CA C 59.826 0.300 . 214 21 21 CYS CB C 30.912 0.300 . 215 21 21 CYS N N 126.392 0.300 . 216 22 22 SER H H 9.346 0.030 . 217 22 22 SER HA H 4.152 0.030 . 218 22 22 SER HB2 H 4.027 0.030 . 219 22 22 SER HB3 H 4.027 0.030 . 220 22 22 SER C C 173.983 0.300 . 221 22 22 SER CA C 60.893 0.300 . 222 22 22 SER CB C 63.170 0.300 . 223 22 22 SER N N 128.050 0.300 . 224 23 23 GLN H H 9.560 0.030 . 225 23 23 GLN HA H 4.400 0.030 . 226 23 23 GLN HB2 H 2.225 0.030 . 227 23 23 GLN HB3 H 2.225 0.030 . 228 23 23 GLN HG2 H 2.296 0.030 . 229 23 23 GLN HG3 H 2.296 0.030 . 230 23 23 GLN HE21 H 7.647 0.030 . 231 23 23 GLN HE22 H 6.964 0.030 . 232 23 23 GLN C C 176.486 0.300 . 233 23 23 GLN CA C 57.309 0.300 . 234 23 23 GLN CB C 29.870 0.300 . 235 23 23 GLN CG C 34.166 0.300 . 236 23 23 GLN N N 125.648 0.300 . 237 23 23 GLN NE2 N 114.105 0.300 . 238 24 24 CYS H H 8.514 0.030 . 239 24 24 CYS HA H 4.895 0.030 . 240 24 24 CYS HB2 H 3.094 0.030 . 241 24 24 CYS HB3 H 3.094 0.030 . 242 24 24 CYS C C 177.193 0.300 . 243 24 24 CYS CA C 58.965 0.300 . 244 24 24 CYS CB C 32.723 0.300 . 245 24 24 CYS N N 117.093 0.300 . 246 25 25 GLY H H 7.795 0.030 . 247 25 25 GLY HA2 H 3.800 0.030 . 248 25 25 GLY HA3 H 4.136 0.030 . 249 25 25 GLY C C 173.584 0.300 . 250 25 25 GLY CA C 46.280 0.300 . 251 25 25 GLY N N 112.635 0.300 . 252 26 26 ILE H H 8.111 0.030 . 253 26 26 ILE HA H 4.095 0.030 . 254 26 26 ILE HB H 1.841 0.030 . 255 26 26 ILE HG12 H 1.117 0.030 . 256 26 26 ILE HG13 H 1.242 0.030 . 257 26 26 ILE HG2 H 0.629 0.030 . 258 26 26 ILE HD1 H 0.638 0.030 . 259 26 26 ILE C C 173.868 0.300 . 260 26 26 ILE CA C 62.686 0.300 . 261 26 26 ILE CB C 38.435 0.300 . 262 26 26 ILE CG1 C 27.472 0.300 . 263 26 26 ILE CG2 C 17.211 0.300 . 264 26 26 ILE CD1 C 13.824 0.300 . 265 26 26 ILE N N 121.921 0.300 . 266 27 27 LEU H H 7.961 0.030 . 267 27 27 LEU HA H 4.459 0.030 . 268 27 27 LEU HB2 H 1.437 0.030 . 269 27 27 LEU HB3 H 1.437 0.030 . 270 27 27 LEU HG H 1.383 0.030 . 271 27 27 LEU HD1 H 0.698 0.030 . 272 27 27 LEU HD2 H 0.736 0.030 . 273 27 27 LEU C C 176.643 0.300 . 274 27 27 LEU CA C 54.371 0.300 . 275 27 27 LEU CB C 43.517 0.300 . 276 27 27 LEU CG C 27.034 0.300 . 277 27 27 LEU CD1 C 24.969 0.300 . 278 27 27 LEU CD2 C 24.983 0.300 . 279 27 27 LEU N N 124.429 0.300 . 280 28 28 LEU H H 8.847 0.030 . 281 28 28 LEU HA H 4.924 0.030 . 282 28 28 LEU HB2 H 1.226 0.030 . 283 28 28 LEU HB3 H 1.379 0.030 . 284 28 28 LEU HG H 1.298 0.030 . 285 28 28 LEU HD1 H 0.420 0.030 . 286 28 28 LEU HD2 H 0.781 0.030 . 287 28 28 LEU CA C 51.921 0.300 . 288 28 28 LEU CB C 46.326 0.300 . 289 28 28 LEU CG C 26.457 0.300 . 290 28 28 LEU CD1 C 26.303 0.300 . 291 28 28 LEU CD2 C 23.140 0.300 . 292 28 28 LEU N N 125.778 0.300 . 293 29 29 PRO HA H 4.714 0.030 . 294 29 29 PRO HB2 H 2.494 0.030 . 295 29 29 PRO HB3 H 1.788 0.030 . 296 29 29 PRO HG2 H 2.159 0.030 . 297 29 29 PRO HG3 H 1.953 0.030 . 298 29 29 PRO HD2 H 3.399 0.030 . 299 29 29 PRO HD3 H 3.856 0.030 . 300 29 29 PRO C C 178.244 0.300 . 301 29 29 PRO CA C 62.424 0.300 . 302 29 29 PRO CB C 33.239 0.300 . 303 29 29 PRO CG C 28.135 0.300 . 304 29 29 PRO CD C 50.615 0.300 . 305 30 30 LEU H H 8.889 0.030 . 306 30 30 LEU HA H 4.078 0.030 . 307 30 30 LEU HB2 H 1.579 0.030 . 308 30 30 LEU HB3 H 1.846 0.030 . 309 30 30 LEU HG H 1.657 0.030 . 310 30 30 LEU HD1 H 0.885 0.030 . 311 30 30 LEU HD2 H 0.934 0.030 . 312 30 30 LEU CA C 59.748 0.300 . 313 30 30 LEU CB C 39.913 0.300 . 314 30 30 LEU CG C 27.227 0.300 . 315 30 30 LEU CD1 C 24.883 0.300 . 316 30 30 LEU CD2 C 24.493 0.300 . 317 30 30 LEU N N 124.813 0.300 . 318 31 31 PRO HA H 4.354 0.030 . 319 31 31 PRO HB2 H 2.369 0.030 . 320 31 31 PRO HB3 H 1.607 0.030 . 321 31 31 PRO HG2 H 1.768 0.030 . 322 31 31 PRO HG3 H 1.544 0.030 . 323 31 31 PRO HD2 H 3.141 0.030 . 324 31 31 PRO HD3 H 3.809 0.030 . 325 31 31 PRO C C 178.305 0.300 . 326 31 31 PRO CA C 65.870 0.300 . 327 31 31 PRO CB C 31.742 0.300 . 328 31 31 PRO CG C 28.360 0.300 . 329 31 31 PRO CD C 50.542 0.300 . 330 32 32 ILE H H 7.289 0.030 . 331 32 32 ILE HA H 4.504 0.030 . 332 32 32 ILE HB H 2.155 0.030 . 333 32 32 ILE HG12 H 1.446 0.030 . 334 32 32 ILE HG13 H 1.248 0.030 . 335 32 32 ILE HG2 H 1.008 0.030 . 336 32 32 ILE HD1 H 0.936 0.030 . 337 32 32 ILE C C 177.366 0.300 . 338 32 32 ILE CA C 60.981 0.300 . 339 32 32 ILE CB C 38.468 0.300 . 340 32 32 ILE CG1 C 27.471 0.300 . 341 32 32 ILE CG2 C 18.152 0.300 . 342 32 32 ILE CD1 C 12.957 0.300 . 343 32 32 ILE N N 110.885 0.300 . 344 33 33 LEU H H 8.132 0.030 . 345 33 33 LEU HA H 3.999 0.030 . 346 33 33 LEU HB2 H 1.940 0.030 . 347 33 33 LEU HB3 H 1.470 0.030 . 348 33 33 LEU HG H 1.564 0.030 . 349 33 33 LEU HD1 H 0.861 0.030 . 350 33 33 LEU HD2 H 0.835 0.030 . 351 33 33 LEU C C 178.588 0.300 . 352 33 33 LEU CA C 58.528 0.300 . 353 33 33 LEU CB C 41.641 0.300 . 354 33 33 LEU CG C 27.229 0.300 . 355 33 33 LEU CD1 C 23.036 0.300 . 356 33 33 LEU CD2 C 25.604 0.300 . 357 33 33 LEU N N 124.452 0.300 . 358 34 34 ASN H H 8.708 0.030 . 359 34 34 ASN HA H 4.438 0.030 . 360 34 34 ASN HB2 H 2.814 0.030 . 361 34 34 ASN HB3 H 2.814 0.030 . 362 34 34 ASN HD21 H 7.657 0.030 . 363 34 34 ASN HD22 H 6.888 0.030 . 364 34 34 ASN C C 177.791 0.300 . 365 34 34 ASN CA C 57.101 0.300 . 366 34 34 ASN CB C 37.642 0.300 . 367 34 34 ASN N N 117.092 0.300 . 368 34 34 ASN ND2 N 111.534 0.309 . 369 35 35 GLN H H 8.118 0.030 . 370 35 35 GLN HA H 4.190 0.030 . 371 35 35 GLN HB2 H 2.163 0.030 . 372 35 35 GLN HB3 H 2.163 0.030 . 373 35 35 GLN HG2 H 2.474 0.030 . 374 35 35 GLN HG3 H 2.515 0.030 . 375 35 35 GLN HE21 H 7.621 0.030 . 376 35 35 GLN HE22 H 6.952 0.030 . 377 35 35 GLN C C 178.483 0.300 . 378 35 35 GLN CA C 58.552 0.300 . 379 35 35 GLN CB C 28.608 0.300 . 380 35 35 GLN CG C 34.041 0.300 . 381 35 35 GLN N N 118.707 0.300 . 382 35 35 GLN NE2 N 111.648 0.300 . 383 36 36 HIS H H 8.036 0.030 . 384 36 36 HIS HA H 4.280 0.030 . 385 36 36 HIS HB2 H 3.260 0.030 . 386 36 36 HIS HB3 H 3.374 0.030 . 387 36 36 HIS HD2 H 7.081 0.030 . 388 36 36 HIS HE1 H 7.933 0.030 . 389 36 36 HIS C C 177.431 0.300 . 390 36 36 HIS CA C 59.949 0.300 . 391 36 36 HIS CB C 28.673 0.300 . 392 36 36 HIS CD2 C 127.998 0.300 . 393 36 36 HIS CE1 C 139.233 0.300 . 394 36 36 HIS N N 118.674 0.300 . 395 37 37 GLN H H 9.230 0.030 . 396 37 37 GLN HA H 4.068 0.030 . 397 37 37 GLN HB2 H 2.353 0.030 . 398 37 37 GLN HB3 H 2.223 0.030 . 399 37 37 GLN HG2 H 2.875 0.030 . 400 37 37 GLN HG3 H 2.743 0.030 . 401 37 37 GLN HE21 H 7.565 0.030 . 402 37 37 GLN HE22 H 6.895 0.030 . 403 37 37 GLN C C 177.499 0.300 . 404 37 37 GLN CA C 59.987 0.300 . 405 37 37 GLN CB C 30.456 0.300 . 406 37 37 GLN CG C 35.710 0.300 . 407 37 37 GLN N N 118.973 0.300 . 408 37 37 GLN NE2 N 109.910 0.300 . 409 38 38 GLU H H 7.964 0.030 . 410 38 38 GLU HA H 4.065 0.030 . 411 38 38 GLU HB2 H 2.090 0.030 . 412 38 38 GLU HB3 H 2.043 0.030 . 413 38 38 GLU HG2 H 2.384 0.030 . 414 38 38 GLU HG3 H 2.276 0.030 . 415 38 38 GLU C C 178.495 0.300 . 416 38 38 GLU CA C 59.380 0.300 . 417 38 38 GLU CB C 29.625 0.300 . 418 38 38 GLU CG C 36.211 0.300 . 419 38 38 GLU N N 117.628 0.300 . 420 39 39 LYS H H 7.020 0.030 . 421 39 39 LYS HA H 4.269 0.030 . 422 39 39 LYS HB2 H 1.801 0.030 . 423 39 39 LYS HB3 H 1.801 0.030 . 424 39 39 LYS HG2 H 1.421 0.030 . 425 39 39 LYS HG3 H 1.421 0.030 . 426 39 39 LYS HD2 H 1.651 0.030 . 427 39 39 LYS HD3 H 1.651 0.030 . 428 39 39 LYS HE2 H 2.958 0.030 . 429 39 39 LYS HE3 H 2.958 0.030 . 430 39 39 LYS C C 176.738 0.300 . 431 39 39 LYS CA C 57.514 0.300 . 432 39 39 LYS CB C 32.832 0.300 . 433 39 39 LYS CG C 24.846 0.300 . 434 39 39 LYS CD C 29.030 0.300 . 435 39 39 LYS CE C 42.069 0.300 . 436 39 39 LYS N N 117.698 0.300 . 437 40 40 CYS H H 8.126 0.030 . 438 40 40 CYS HA H 3.765 0.030 . 439 40 40 CYS HB2 H 2.632 0.030 . 440 40 40 CYS HB3 H 2.154 0.030 . 441 40 40 CYS C C 178.133 0.300 . 442 40 40 CYS CA C 63.295 0.300 . 443 40 40 CYS CB C 29.413 0.300 . 444 40 40 CYS N N 124.171 0.300 . 445 41 41 ARG H H 8.381 0.030 . 446 41 41 ARG HA H 4.107 0.030 . 447 41 41 ARG HB2 H 1.776 0.030 . 448 41 41 ARG HB3 H 1.858 0.030 . 449 41 41 ARG HG2 H 1.628 0.030 . 450 41 41 ARG HG3 H 1.628 0.030 . 451 41 41 ARG HD2 H 3.108 0.030 . 452 41 41 ARG HD3 H 3.108 0.030 . 453 41 41 ARG C C 177.886 0.300 . 454 41 41 ARG CA C 58.166 0.300 . 455 41 41 ARG CB C 30.563 0.300 . 456 41 41 ARG CG C 27.259 0.300 . 457 41 41 ARG CD C 43.388 0.300 . 458 41 41 ARG N N 119.660 0.300 . 459 42 42 TRP H H 7.811 0.030 . 460 42 42 TRP HA H 4.385 0.030 . 461 42 42 TRP HB2 H 3.363 0.030 . 462 42 42 TRP HB3 H 3.390 0.030 . 463 42 42 TRP HD1 H 7.280 0.030 . 464 42 42 TRP HE1 H 10.156 0.030 . 465 42 42 TRP HE3 H 7.587 0.030 . 466 42 42 TRP HZ2 H 7.469 0.030 . 467 42 42 TRP HZ3 H 7.263 0.030 . 468 42 42 TRP HH2 H 7.212 0.030 . 469 42 42 TRP C C 178.302 0.300 . 470 42 42 TRP CA C 60.137 0.300 . 471 42 42 TRP CB C 29.325 0.300 . 472 42 42 TRP CD1 C 129.835 0.300 . 473 42 42 TRP CE3 C 121.016 0.300 . 474 42 42 TRP CZ2 C 114.636 0.300 . 475 42 42 TRP CZ3 C 127.332 0.300 . 476 42 42 TRP CH2 C 124.469 0.300 . 477 42 42 TRP N N 121.625 0.300 . 478 42 42 TRP NE1 N 129.513 0.300 . 479 43 43 LEU H H 8.483 0.030 . 480 43 43 LEU HA H 3.923 0.030 . 481 43 43 LEU HB2 H 1.545 0.030 . 482 43 43 LEU HB3 H 1.791 0.030 . 483 43 43 LEU HG H 1.741 0.030 . 484 43 43 LEU HD1 H 0.922 0.030 . 485 43 43 LEU HD2 H 0.908 0.030 . 486 43 43 LEU C C 178.529 0.300 . 487 43 43 LEU CA C 56.747 0.300 . 488 43 43 LEU CB C 42.198 0.300 . 489 43 43 LEU CG C 26.976 0.300 . 490 43 43 LEU CD1 C 25.170 0.300 . 491 43 43 LEU CD2 C 23.617 0.300 . 492 43 43 LEU N N 122.158 0.300 . 493 44 44 ALA H H 7.846 0.030 . 494 44 44 ALA HA H 4.121 0.030 . 495 44 44 ALA HB H 1.405 0.030 . 496 44 44 ALA C C 179.065 0.300 . 497 44 44 ALA CA C 53.885 0.300 . 498 44 44 ALA CB C 18.771 0.300 . 499 44 44 ALA N N 121.923 0.300 . 500 45 45 SER H H 7.996 0.030 . 501 45 45 SER HA H 4.341 0.030 . 502 45 45 SER HB2 H 3.904 0.030 . 503 45 45 SER HB3 H 3.904 0.030 . 504 45 45 SER C C 175.670 0.300 . 505 45 45 SER CA C 59.448 0.300 . 506 45 45 SER CB C 63.658 0.300 . 507 45 45 SER N N 113.586 0.300 . 508 46 46 SER H H 8.082 0.030 . 509 46 46 SER HA H 4.239 0.030 . 510 46 46 SER HB2 H 3.548 0.030 . 511 46 46 SER HB3 H 3.712 0.030 . 512 46 46 SER C C 175.125 0.300 . 513 46 46 SER CA C 59.437 0.300 . 514 46 46 SER CB C 63.378 0.300 . 515 46 46 SER N N 117.311 0.300 . 516 47 47 LYS H H 7.908 0.030 . 517 47 47 LYS HA H 4.238 0.030 . 518 47 47 LYS HB2 H 1.830 0.030 . 519 47 47 LYS HB3 H 1.830 0.030 . 520 47 47 LYS HG2 H 1.426 0.030 . 521 47 47 LYS HG3 H 1.426 0.030 . 522 47 47 LYS HD2 H 1.648 0.030 . 523 47 47 LYS HD3 H 1.648 0.030 . 524 47 47 LYS HE2 H 2.954 0.030 . 525 47 47 LYS HE3 H 2.954 0.030 . 526 47 47 LYS C C 177.311 0.300 . 527 47 47 LYS CA C 56.840 0.300 . 528 47 47 LYS CB C 32.644 0.300 . 529 47 47 LYS CG C 24.687 0.300 . 530 47 47 LYS CD C 28.976 0.300 . 531 47 47 LYS CE C 42.154 0.300 . 532 47 47 LYS N N 121.877 0.300 . 533 48 48 GLY H H 8.184 0.030 . 534 48 48 GLY HA2 H 3.900 0.030 . 535 48 48 GLY HA3 H 3.900 0.030 . 536 48 48 GLY C C 174.353 0.300 . 537 48 48 GLY CA C 45.487 0.300 . 538 48 48 GLY N N 108.912 0.300 . 539 49 49 LYS H H 8.031 0.030 . 540 49 49 LYS HA H 4.302 0.030 . 541 49 49 LYS HB2 H 1.766 0.030 . 542 49 49 LYS HB3 H 1.766 0.030 . 543 49 49 LYS HG2 H 1.383 0.030 . 544 49 49 LYS HG3 H 1.383 0.030 . 545 49 49 LYS HD2 H 1.645 0.030 . 546 49 49 LYS HD3 H 1.645 0.030 . 547 49 49 LYS HE2 H 2.956 0.030 . 548 49 49 LYS HE3 H 2.956 0.030 . 549 49 49 LYS C C 176.616 0.300 . 550 49 49 LYS CA C 56.109 0.300 . 551 49 49 LYS CB C 32.962 0.300 . 552 49 49 LYS CG C 24.824 0.300 . 553 49 49 LYS CD C 29.011 0.300 . 554 49 49 LYS CE C 42.141 0.300 . 555 49 49 LYS N N 120.301 0.300 . 556 50 50 GLN H H 8.392 0.030 . 557 50 50 GLN HA H 4.309 0.030 . 558 50 50 GLN HB2 H 2.022 0.030 . 559 50 50 GLN HB3 H 2.022 0.030 . 560 50 50 GLN HG2 H 2.331 0.030 . 561 50 50 GLN HG3 H 2.331 0.030 . 562 50 50 GLN HE21 H 7.539 0.030 . 563 50 50 GLN HE22 H 6.894 0.030 . 564 50 50 GLN C C 176.066 0.300 . 565 50 50 GLN CA C 55.995 0.300 . 566 50 50 GLN CB C 29.513 0.300 . 567 50 50 GLN CG C 33.841 0.300 . 568 50 50 GLN N N 121.384 0.300 . 569 50 50 GLN NE2 N 112.346 0.300 . 570 51 51 VAL H H 8.298 0.030 . 571 51 51 VAL HA H 4.086 0.030 . 572 51 51 VAL HB H 2.033 0.030 . 573 51 51 VAL HG1 H 0.906 0.030 . 574 51 51 VAL HG2 H 0.924 0.030 . 575 51 51 VAL C C 176.076 0.300 . 576 51 51 VAL CA C 62.525 0.300 . 577 51 51 VAL CB C 32.771 0.300 . 578 51 51 VAL CG1 C 21.287 0.300 . 579 51 51 VAL CG2 C 20.711 0.300 . 580 51 51 VAL N N 122.558 0.300 . 581 52 52 ARG H H 8.439 0.030 . 582 52 52 ARG HA H 4.301 0.030 . 583 52 52 ARG HB2 H 1.681 0.030 . 584 52 52 ARG HB3 H 1.681 0.030 . 585 52 52 ARG HG2 H 1.483 0.030 . 586 52 52 ARG HG3 H 1.483 0.030 . 587 52 52 ARG HD2 H 3.110 0.030 . 588 52 52 ARG HD3 H 3.110 0.030 . 589 52 52 ARG C C 175.496 0.300 . 590 52 52 ARG CA C 55.931 0.300 . 591 52 52 ARG CB C 31.021 0.300 . 592 52 52 ARG CG C 27.222 0.300 . 593 52 52 ARG CD C 43.364 0.300 . 594 52 52 ARG N N 125.087 0.300 . 595 53 53 ASN H H 8.417 0.030 . 596 53 53 ASN HA H 4.660 0.030 . 597 53 53 ASN HB2 H 2.657 0.030 . 598 53 53 ASN HB3 H 2.714 0.030 . 599 53 53 ASN HD21 H 7.588 0.030 . 600 53 53 ASN HD22 H 6.900 0.030 . 601 53 53 ASN C C 174.667 0.300 . 602 53 53 ASN CA C 53.181 0.300 . 603 53 53 ASN CB C 39.165 0.300 . 604 53 53 ASN N N 120.409 0.300 . 605 53 53 ASN ND2 N 112.611 0.300 . 606 54 54 PHE H H 8.277 0.030 . 607 54 54 PHE HA H 4.672 0.030 . 608 54 54 PHE HB2 H 3.003 0.030 . 609 54 54 PHE HB3 H 3.178 0.030 . 610 54 54 PHE HD1 H 7.248 0.030 . 611 54 54 PHE HD2 H 7.248 0.030 . 612 54 54 PHE HE1 H 7.248 0.030 . 613 54 54 PHE HE2 H 7.247 0.030 . 614 54 54 PHE C C 174.918 0.300 . 615 54 54 PHE CA C 57.795 0.300 . 616 54 54 PHE CB C 39.661 0.300 . 617 54 54 PHE CD1 C 132.615 0.300 . 618 54 54 PHE CD2 C 133.102 0.300 . 619 54 54 PHE CE1 C 131.706 0.300 . 620 54 54 PHE CE2 C 131.462 0.300 . 621 54 54 PHE N N 120.884 0.300 . 622 55 55 SER H H 7.939 0.030 . 623 55 55 SER HA H 4.218 0.030 . 624 55 55 SER HB2 H 3.828 0.030 . 625 55 55 SER HB3 H 3.828 0.030 . 626 55 55 SER CA C 60.074 0.300 . 627 55 55 SER CB C 64.923 0.300 . 628 55 55 SER N N 122.368 0.300 . stop_ save_