data_17609 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignment of Hr4436B from Homo Sapiens, Northeast ; _BMRB_accession_number 17609 _BMRB_flat_file_name bmr17609.str _Entry_type original _Submission_date 2011-04-28 _Accession_date 2011-04-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The NESG target Hr4436B contains two C2H2 zinc finger motifs between residues 539 and 601 of the Homo sapiens B-cell lymphoma 6 protein. Correlation time measurements using cross-correlation based NMR spin relaxation experiments suggest that the two zinc finger motifs are connected by a flexible loop and not restricted with respect to one another. Therefore the positions of domains with respect to one another in the structures reported are not significant.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Hsiau-Wei . . 2 Shastry Ritu . . 3 Ciccosanti Colleen . . 4 Janjua Haleema . . 5 Acton Thomas B. . 6 Xiao Rong . . 7 Everett John K. . 8 Montelione Gaetano T. . 9 Prestegard James H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 313 "13C chemical shifts" 238 "15N chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-01 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of Hr4436B.' _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 Lee Hsiau-Wei . . 2 Montelione Gaetano T. . 3 Prestegard James H. . stop_ _Journal_abbreviation 'Not known' _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 Hr4436B _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Hr4436B $Hr4436B 'ZINC ION_1' $ZN 'ZINC ION_2' $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_Hr4436B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Hr4436B _Molecular_mass 7397.479 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; MGHHHHHHSHMTHSDKPYKC DRCQASFRYKGNLASHKTVH TGEKPYRCNICGAQFNRPAN LKTHTRIHSGEKPY ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 SER 10 HIS 11 MET 12 THR 13 HIS 14 SER 15 ASP 16 LYS 17 PRO 18 TYR 19 LYS 20 CYS 21 ASP 22 ARG 23 CYS 24 GLN 25 ALA 26 SER 27 PHE 28 ARG 29 TYR 30 LYS 31 GLY 32 ASN 33 LEU 34 ALA 35 SER 36 HIS 37 LYS 38 THR 39 VAL 40 HIS 41 THR 42 GLY 43 GLU 44 LYS 45 PRO 46 TYR 47 ARG 48 CYS 49 ASN 50 ILE 51 CYS 52 GLY 53 ALA 54 GLN 55 PHE 56 ASN 57 ARG 58 PRO 59 ALA 60 ASN 61 LEU 62 LYS 63 THR 64 HIS 65 THR 66 ARG 67 ILE 68 HIS 69 SER 70 GLY 71 GLU 72 LYS 73 PRO 74 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 EMBL BCL6_HUMAN Hr4436B . . . . . stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue May 10 12:16:27 2011 ; 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 'not present' _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 _Strain $Hr4436B human 9606 Eukaryota Metazoa Homo sapiens BL21(DE3)+Magic 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 $Hr4436B 'recombinant technology' . . . . 'pET 14-15C' $ZN 'obtained from a vendor' . . . . . 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 $Hr4436B 0.8 mM '[U-100% 13C; U-100% 15N]' 'sodium azide' 2 % 'natural abundance' DTT 10 mM 'natural abundance' $ZN 50 uM 'natural abundance' DSS 50 uM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' MES 20 mM 'natural abundance' D20 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ save_PEG _Saveframe_category sample _Sample_type bicelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Hr4436B 0.65 mM '[U-100% 15N]' 'sodium azide' 2 % 'natural abundance' DTT 10 mM 'natural abundance' $ZN 50 uM 'natural abundance' DSS 50 uM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' MES 20 mM 'natural abundance' 'C12E5 PEG/Hexanol' 4.2 % 'natural abundance' D20 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ save_GEL _Saveframe_category sample _Sample_type 'gel solution' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Hr4436B 0.8 mM '[U-100% 13C; U-100% 15N]' 'sodium azide' 2 % 'natural abundance' DTT 10 mM 'natural abundance' $ZN 50 uM 'natural abundance' DSS 50 uM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' MES 20 mM 'natural abundance' 'Positively Charged Stretch Polyacrylamide Gel' 5 % 'natural abundance' D20 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.18 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'With Cold Probe' 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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_NH_J-modulation_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NH J-modulation' _Sample_label $PEG save_ save_2D_NH_J-modulation_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NH J-modulation' _Sample_label $GEL save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 100 . mM 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' 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 Hr4436B _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 15 15 ASP H H 8.404 0.007 1 2 15 15 ASP HA H 4.469 0.008 1 3 15 15 ASP HB2 H 2.589 0.003 2 4 15 15 ASP HB3 H 2.589 0.003 2 5 15 15 ASP C C 175.899 0.021 1 6 15 15 ASP CA C 54.627 0.070 1 7 15 15 ASP CB C 41.107 0.051 1 8 15 15 ASP N N 122.498 0.037 1 9 16 16 LYS H H 7.904 0.009 1 10 16 16 LYS HA H 4.380 0.004 1 11 16 16 LYS HB2 H 1.484 0.005 2 12 16 16 LYS HB3 H 1.268 0.003 2 13 16 16 LYS HG2 H 1.257 0.005 2 14 16 16 LYS HG3 H 1.008 0.003 2 15 16 16 LYS HD2 H 1.419 0.001 2 16 16 16 LYS HD3 H 1.419 0.001 2 17 16 16 LYS HE2 H 2.830 0.000 2 18 16 16 LYS HE3 H 2.830 0.000 2 19 16 16 LYS C C 174.366 0.000 1 20 16 16 LYS CA C 53.950 0.073 1 21 16 16 LYS CB C 32.823 0.058 1 22 16 16 LYS CG C 24.992 0.038 1 23 16 16 LYS CD C 29.532 0.053 1 24 16 16 LYS N N 119.964 0.034 1 25 17 17 PRO HA H 4.162 0.002 1 26 17 17 PRO HB2 H 1.959 0.007 2 27 17 17 PRO HB3 H 1.161 0.006 2 28 17 17 PRO HG2 H 1.745 0.001 2 29 17 17 PRO HG3 H 1.442 0.004 2 30 17 17 PRO HD2 H 3.554 0.014 2 31 17 17 PRO HD3 H 3.554 0.014 2 32 17 17 PRO C C 177.033 0.000 1 33 17 17 PRO CA C 63.853 0.041 1 34 17 17 PRO CB C 32.421 0.045 1 35 17 17 PRO CG C 26.513 0.120 1 36 17 17 PRO CD C 50.304 0.057 1 37 18 18 TYR H H 7.785 0.004 1 38 18 18 TYR HA H 4.632 0.003 1 39 18 18 TYR HB2 H 2.901 0.003 2 40 18 18 TYR HB3 H 2.901 0.003 2 41 18 18 TYR HD1 H 6.968 0.010 3 42 18 18 TYR HE1 H 6.903 0.005 3 43 18 18 TYR C C 174.841 0.011 1 44 18 18 TYR CA C 57.788 0.038 1 45 18 18 TYR CB C 37.863 0.037 1 46 18 18 TYR CD1 C 131.206 0.000 3 47 18 18 TYR CE1 C 116.514 0.000 3 48 18 18 TYR N N 118.093 0.023 1 49 19 19 LYS H H 8.523 0.004 1 50 19 19 LYS HA H 4.726 0.010 1 51 19 19 LYS HB2 H 1.841 0.011 2 52 19 19 LYS HB3 H 1.630 0.010 2 53 19 19 LYS HG2 H 1.331 0.000 2 54 19 19 LYS HG3 H 1.331 0.000 2 55 19 19 LYS HD2 H 1.599 0.000 2 56 19 19 LYS HD3 H 1.599 0.000 2 57 19 19 LYS HE2 H 2.942 0.010 2 58 19 19 LYS HE3 H 2.942 0.010 2 59 19 19 LYS C C 175.862 0.027 1 60 19 19 LYS CA C 55.468 0.081 1 61 19 19 LYS CB C 34.655 0.047 1 62 19 19 LYS CG C 24.340 0.000 1 63 19 19 LYS CD C 29.043 0.038 1 64 19 19 LYS N N 125.715 0.019 1 65 20 20 CYS H H 8.789 0.003 1 66 20 20 CYS HA H 4.257 0.003 1 67 20 20 CYS HB2 H 3.380 0.002 2 68 20 20 CYS HB3 H 2.721 0.006 2 69 20 20 CYS C C 174.983 0.033 1 70 20 20 CYS CA C 61.218 0.113 1 71 20 20 CYS CB C 29.806 0.029 1 72 20 20 CYS N N 127.164 0.020 1 73 21 21 ASP H H 8.735 0.006 1 74 21 21 ASP HA H 4.625 0.005 1 75 21 21 ASP HB2 H 2.802 0.020 2 76 21 21 ASP HB3 H 2.802 0.020 2 77 21 21 ASP C C 177.040 0.003 1 78 21 21 ASP CA C 54.889 0.086 1 79 21 21 ASP CB C 40.174 0.031 1 80 21 21 ASP N N 126.092 0.029 1 81 22 22 ARG H H 9.486 0.007 1 82 22 22 ARG HA H 4.374 0.004 1 83 22 22 ARG HB2 H 1.241 0.004 2 84 22 22 ARG HB3 H 0.737 0.007 2 85 22 22 ARG HG2 H 1.343 0.008 2 86 22 22 ARG HG3 H 1.343 0.008 2 87 22 22 ARG HD2 H 2.923 0.006 2 88 22 22 ARG HD3 H 2.923 0.006 2 89 22 22 ARG C C 176.039 0.014 1 90 22 22 ARG CA C 55.705 0.065 1 91 22 22 ARG CB C 30.669 0.063 1 92 22 22 ARG CG C 26.631 0.095 1 93 22 22 ARG CD C 42.440 0.130 1 94 22 22 ARG N N 122.278 0.025 1 95 23 23 CYS H H 7.898 0.002 1 96 23 23 CYS HA H 4.962 0.005 1 97 23 23 CYS HB2 H 3.380 0.002 2 98 23 23 CYS HB3 H 3.070 0.004 2 99 23 23 CYS C C 174.258 0.029 1 100 23 23 CYS CA C 58.485 0.009 1 101 23 23 CYS CB C 30.677 0.057 1 102 23 23 CYS N N 118.667 0.029 1 103 24 24 GLN H H 8.103 0.005 1 104 24 24 GLN HA H 4.274 0.002 1 105 24 24 GLN HB2 H 2.222 0.000 2 106 24 24 GLN HB3 H 2.222 0.000 2 107 24 24 GLN HG2 H 2.312 0.022 2 108 24 24 GLN HG3 H 2.312 0.022 2 109 24 24 GLN HE22 H 6.803 0.002 2 110 24 24 GLN C C 175.721 0.024 1 111 24 24 GLN CA C 56.986 0.034 1 112 24 24 GLN CB C 27.885 0.023 1 113 24 24 GLN CG C 34.147 0.026 1 114 24 24 GLN N N 114.525 0.025 1 115 24 24 GLN NE2 N 113.081 0.029 1 116 25 25 ALA H H 8.731 0.003 1 117 25 25 ALA HA H 3.992 0.002 1 118 25 25 ALA HB H 0.916 0.003 1 119 25 25 ALA C C 175.870 0.027 1 120 25 25 ALA CA C 53.918 0.020 1 121 25 25 ALA CB C 19.800 0.050 1 122 25 25 ALA N N 126.739 0.060 1 123 26 26 SER H H 7.485 0.005 1 124 26 26 SER HA H 5.090 0.005 1 125 26 26 SER HB2 H 3.640 0.001 2 126 26 26 SER HB3 H 3.534 0.000 2 127 26 26 SER C C 172.950 0.037 1 128 26 26 SER CA C 56.986 0.142 1 129 26 26 SER CB C 66.164 0.027 1 130 26 26 SER N N 113.177 0.038 1 131 27 27 PHE H H 8.714 0.003 1 132 27 27 PHE HA H 4.752 0.004 1 133 27 27 PHE HB2 H 3.644 0.004 2 134 27 27 PHE HB3 H 2.593 0.011 2 135 27 27 PHE HD1 H 7.304 0.010 3 136 27 27 PHE HE1 H 6.867 0.009 3 137 27 27 PHE C C 174.873 0.022 1 138 27 27 PHE CA C 57.928 0.105 1 139 27 27 PHE CB C 43.733 0.067 1 140 27 27 PHE CD1 C 130.315 0.054 3 141 27 27 PHE CE1 C 128.926 0.016 3 142 27 27 PHE N N 116.809 0.018 1 143 28 28 ARG H H 9.206 0.004 1 144 28 28 ARG HA H 4.294 0.010 1 145 28 28 ARG HB2 H 1.558 0.000 2 146 28 28 ARG HB3 H 1.558 0.000 2 147 28 28 ARG HD2 H 3.069 0.006 2 148 28 28 ARG HD3 H 3.069 0.006 2 149 28 28 ARG C C 175.605 0.022 1 150 28 28 ARG CA C 58.219 0.085 1 151 28 28 ARG CB C 31.386 0.047 1 152 28 28 ARG CG C 27.586 0.000 1 153 28 28 ARG CD C 43.505 0.063 1 154 28 28 ARG N N 122.671 0.022 1 155 29 29 TYR H H 7.463 0.004 1 156 29 29 TYR HA H 5.164 0.008 1 157 29 29 TYR HB2 H 3.296 0.004 2 158 29 29 TYR HB3 H 2.783 0.010 2 159 29 29 TYR HD1 H 7.342 0.004 3 160 29 29 TYR HE1 H 6.888 0.002 3 161 29 29 TYR C C 177.222 0.008 1 162 29 29 TYR CA C 55.672 0.034 1 163 29 29 TYR CB C 40.497 0.072 1 164 29 29 TYR CD1 C 131.811 0.023 3 165 29 29 TYR CE1 C 116.080 0.000 3 166 29 29 TYR N N 113.672 0.037 1 167 30 30 LYS H H 8.788 0.003 1 168 30 30 LYS HA H 2.936 0.002 1 169 30 30 LYS HB2 H 1.264 0.000 2 170 30 30 LYS HB3 H 1.264 0.000 2 171 30 30 LYS HG2 H 1.341 0.005 2 172 30 30 LYS HG3 H 1.341 0.005 2 173 30 30 LYS C C 179.721 0.004 1 174 30 30 LYS CA C 59.893 0.058 1 175 30 30 LYS CB C 32.142 0.059 1 176 30 30 LYS CG C 24.589 0.049 1 177 30 30 LYS CE C 41.647 0.000 1 178 30 30 LYS N N 127.186 0.020 1 179 31 31 GLY H H 8.818 0.004 1 180 31 31 GLY HA2 H 3.784 0.018 2 181 31 31 GLY HA3 H 3.784 0.018 2 182 31 31 GLY C C 176.580 0.000 1 183 31 31 GLY CA C 46.681 0.021 1 184 31 31 GLY N N 107.154 0.173 1 185 32 32 ASN H H 7.087 0.003 1 186 32 32 ASN HA H 4.545 0.002 1 187 32 32 ASN HB2 H 2.897 0.000 2 188 32 32 ASN HB3 H 2.897 0.000 2 189 32 32 ASN C C 177.744 0.031 1 190 32 32 ASN CA C 54.837 0.016 1 191 32 32 ASN CB C 38.138 0.033 1 192 32 32 ASN N N 118.560 0.023 1 193 33 33 LEU H H 6.861 0.002 1 194 33 33 LEU HA H 3.352 0.003 1 195 33 33 LEU HB2 H 1.922 0.004 2 196 33 33 LEU HB3 H 1.291 0.004 2 197 33 33 LEU HG H 0.998 0.013 1 198 33 33 LEU HD1 H 1.027 0.012 2 199 33 33 LEU C C 177.655 0.000 1 200 33 33 LEU CA C 57.670 0.069 1 201 33 33 LEU CB C 39.938 0.054 1 202 33 33 LEU CG C 26.543 0.044 1 203 33 33 LEU CD1 C 22.344 0.079 2 204 33 33 LEU N N 122.010 0.013 1 205 34 34 ALA H H 7.764 0.004 1 206 34 34 ALA HA H 3.949 0.004 1 207 34 34 ALA HB H 1.403 0.003 1 208 34 34 ALA C C 180.957 0.000 1 209 34 34 ALA CA C 55.633 0.123 1 210 34 34 ALA CB C 17.747 0.026 1 211 34 34 ALA N N 120.913 0.016 1 212 35 35 SER H H 7.666 0.006 1 213 35 35 SER HA H 4.194 0.002 1 214 35 35 SER HB2 H 3.841 0.003 2 215 35 35 SER HB3 H 3.841 0.003 2 216 35 35 SER C C 176.972 0.001 1 217 35 35 SER CA C 60.931 0.070 1 218 35 35 SER CB C 62.681 0.072 1 219 35 35 SER N N 111.625 0.022 1 220 36 36 HIS H H 7.511 0.003 1 221 36 36 HIS HA H 4.212 0.003 1 222 36 36 HIS HB2 H 3.215 0.003 2 223 36 36 HIS HB3 H 2.958 0.002 2 224 36 36 HIS HD2 H 7.031 0.013 1 225 36 36 HIS HE1 H 7.877 0.003 1 226 36 36 HIS C C 176.403 0.016 1 227 36 36 HIS CA C 59.077 0.066 1 228 36 36 HIS CB C 28.967 0.042 1 229 36 36 HIS CD2 C 125.026 0.016 1 230 36 36 HIS N N 121.887 0.032 1 231 36 36 HIS ND1 N 172.789 0.000 1 232 36 36 HIS NE2 N 216.832 0.015 1 233 37 37 LYS H H 7.984 0.003 1 234 37 37 LYS HA H 3.668 0.008 1 235 37 37 LYS HB2 H 1.964 0.000 2 236 37 37 LYS HB3 H 1.964 0.000 2 237 37 37 LYS HD2 H 1.810 0.004 2 238 37 37 LYS HD3 H 1.810 0.004 2 239 37 37 LYS C C 178.603 0.005 1 240 37 37 LYS CA C 60.433 0.083 1 241 37 37 LYS CB C 32.182 0.049 1 242 37 37 LYS CG C 26.111 0.000 1 243 37 37 LYS CD C 29.668 0.052 1 244 37 37 LYS CE C 42.082 0.000 1 245 37 37 LYS N N 115.031 0.014 1 246 38 38 THR H H 7.196 0.004 1 247 38 38 THR HA H 4.064 0.008 1 248 38 38 THR HB H 4.205 0.000 1 249 38 38 THR HG2 H 1.290 0.003 1 250 38 38 THR C C 177.072 0.015 1 251 38 38 THR CA C 64.604 0.054 1 252 38 38 THR CB C 68.949 0.167 1 253 38 38 THR CG2 C 21.810 0.000 1 254 38 38 THR N N 110.706 0.016 1 255 39 39 VAL H H 7.874 0.002 1 256 39 39 VAL HA H 3.921 0.002 1 257 39 39 VAL HB H 1.884 0.002 1 258 39 39 VAL HG1 H 0.537 0.014 2 259 39 39 VAL C C 177.400 0.034 1 260 39 39 VAL CA C 64.003 0.042 1 261 39 39 VAL CB C 31.230 0.108 1 262 39 39 VAL CG1 C 19.654 0.125 2 263 39 39 VAL N N 119.621 0.033 1 264 40 40 HIS H H 7.232 0.002 1 265 40 40 HIS HA H 4.812 0.012 1 266 40 40 HIS HB2 H 3.196 0.002 2 267 40 40 HIS HB3 H 3.196 0.002 2 268 40 40 HIS HD2 H 6.588 0.005 1 269 40 40 HIS HE1 H 7.960 0.001 1 270 40 40 HIS C C 175.871 0.021 1 271 40 40 HIS CA C 55.084 0.020 1 272 40 40 HIS CB C 28.626 0.021 1 273 40 40 HIS CD2 C 125.510 0.005 1 274 40 40 HIS N N 116.554 0.033 1 275 40 40 HIS ND1 N 171.366 0.000 1 276 40 40 HIS NE2 N 213.636 0.006 1 277 41 41 THR H H 7.676 0.002 1 278 41 41 THR HA H 4.241 0.000 1 279 41 41 THR HB H 4.250 0.001 1 280 41 41 THR HG2 H 1.219 0.006 1 281 41 41 THR C C 175.620 0.002 1 282 41 41 THR CA C 63.147 0.041 1 283 41 41 THR CB C 69.723 0.132 1 284 41 41 THR CG2 C 21.821 0.000 1 285 41 41 THR N N 113.515 0.017 1 286 42 42 GLY H H 8.447 0.006 1 287 42 42 GLY HA2 H 3.960 0.000 2 288 42 42 GLY HA3 H 3.960 0.000 2 289 42 42 GLY C C 174.464 0.000 1 290 42 42 GLY CA C 45.316 0.024 1 291 42 42 GLY N N 111.378 0.077 1 292 43 43 GLU H H 7.928 0.005 1 293 43 43 GLU HA H 4.333 0.001 1 294 43 43 GLU HB2 H 1.950 0.000 2 295 43 43 GLU HB3 H 1.950 0.000 2 296 43 43 GLU C C 175.408 0.000 1 297 43 43 GLU CA C 55.866 0.028 1 298 43 43 GLU CB C 30.722 0.014 1 299 43 43 GLU CG C 36.216 0.000 1 300 43 43 GLU N N 120.253 0.016 1 301 44 44 LYS H H 8.095 0.001 1 302 44 44 LYS CA C 54.717 0.000 1 303 44 44 LYS CB C 32.695 0.000 1 304 44 44 LYS N N 121.788 0.021 1 305 45 45 PRO HA H 4.253 0.002 1 306 45 45 PRO HB2 H 2.029 0.001 2 307 45 45 PRO HB3 H 1.258 0.002 2 308 45 45 PRO HG2 H 1.826 0.000 2 309 45 45 PRO HG3 H 1.826 0.000 2 310 45 45 PRO HD2 H 3.694 0.003 2 311 45 45 PRO HD3 H 3.694 0.003 2 312 45 45 PRO C C 176.629 0.000 1 313 45 45 PRO CA C 63.689 0.045 1 314 45 45 PRO CB C 32.188 0.065 1 315 45 45 PRO CG C 27.091 0.084 1 316 45 45 PRO CD C 50.529 0.059 1 317 46 46 TYR H H 7.876 0.003 1 318 46 46 TYR HA H 4.629 0.001 1 319 46 46 TYR HB2 H 2.879 0.000 2 320 46 46 TYR HB3 H 2.879 0.000 2 321 46 46 TYR HD2 H 7.000 0.009 3 322 46 46 TYR HE2 H 6.841 0.005 3 323 46 46 TYR C C 174.693 0.000 1 324 46 46 TYR CA C 57.568 0.034 1 325 46 46 TYR CB C 38.628 0.028 1 326 46 46 TYR CD2 C 131.199 0.006 3 327 46 46 TYR CE2 C 116.291 0.023 3 328 46 46 TYR N N 117.892 0.024 1 329 47 47 ARG H H 8.647 0.002 1 330 47 47 ARG HA H 5.170 0.009 1 331 47 47 ARG HB2 H 1.607 0.007 2 332 47 47 ARG HB3 H 1.607 0.007 2 333 47 47 ARG HG2 H 1.323 0.007 2 334 47 47 ARG HG3 H 1.323 0.007 2 335 47 47 ARG HD2 H 3.080 0.000 2 336 47 47 ARG HD3 H 3.080 0.000 2 337 47 47 ARG C C 175.021 0.000 1 338 47 47 ARG CA C 54.435 0.023 1 339 47 47 ARG CB C 33.811 0.020 1 340 47 47 ARG CG C 27.440 0.135 1 341 47 47 ARG CD C 43.591 0.059 1 342 47 47 ARG N N 124.048 0.023 1 343 48 48 CYS H H 9.393 0.005 1 344 48 48 CYS HA H 4.505 0.003 1 345 48 48 CYS HB2 H 3.336 0.003 2 346 48 48 CYS HB3 H 2.781 0.005 2 347 48 48 CYS C C 177.178 0.010 1 348 48 48 CYS CA C 59.254 0.015 1 349 48 48 CYS CB C 29.834 0.024 1 350 48 48 CYS N N 127.083 0.019 1 351 49 49 ASN H H 9.276 0.002 1 352 49 49 ASN HA H 4.544 0.006 1 353 49 49 ASN HB2 H 2.887 0.000 2 354 49 49 ASN HB3 H 2.887 0.000 2 355 49 49 ASN C C 175.326 0.026 1 356 49 49 ASN CA C 55.092 0.014 1 357 49 49 ASN CB C 38.076 0.034 1 358 49 49 ASN N N 129.748 0.025 1 359 50 50 ILE H H 8.760 0.004 1 360 50 50 ILE HA H 3.880 0.003 1 361 50 50 ILE HB H 1.100 0.008 1 362 50 50 ILE HG12 H 1.374 0.002 2 363 50 50 ILE HG13 H 1.070 0.000 2 364 50 50 ILE HG2 H 0.270 0.006 1 365 50 50 ILE HD1 H 0.669 0.004 1 366 50 50 ILE C C 177.253 0.008 1 367 50 50 ILE CA C 63.299 0.047 1 368 50 50 ILE CB C 38.369 0.047 1 369 50 50 ILE CG1 C 27.995 0.063 1 370 50 50 ILE CG2 C 16.316 0.133 1 371 50 50 ILE CD1 C 12.115 0.163 1 372 50 50 ILE N N 122.029 0.014 1 373 51 51 CYS H H 8.111 0.003 1 374 51 51 CYS HA H 5.160 0.003 1 375 51 51 CYS HB2 H 3.473 0.006 2 376 51 51 CYS HB3 H 2.767 0.001 2 377 51 51 CYS C C 176.761 0.019 1 378 51 51 CYS CA C 58.176 0.006 1 379 51 51 CYS CB C 33.065 0.023 1 380 51 51 CYS N N 116.166 0.025 1 381 52 52 GLY H H 8.008 0.004 1 382 52 52 GLY HA2 H 4.251 0.001 2 383 52 52 GLY HA3 H 3.741 0.003 2 384 52 52 GLY C C 173.819 0.029 1 385 52 52 GLY CA C 46.062 0.024 1 386 52 52 GLY N N 113.330 0.026 1 387 53 53 ALA H H 8.258 0.004 1 388 53 53 ALA HA H 3.989 0.003 1 389 53 53 ALA HB H 0.940 0.004 1 390 53 53 ALA C C 175.573 0.024 1 391 53 53 ALA CA C 53.644 0.011 1 392 53 53 ALA CB C 19.622 0.057 1 393 53 53 ALA N N 125.721 0.016 1 394 54 54 GLN H H 7.835 0.003 1 395 54 54 GLN HA H 5.010 0.009 1 396 54 54 GLN HB2 H 1.937 0.000 2 397 54 54 GLN HB3 H 1.646 0.004 2 398 54 54 GLN HG2 H 2.392 0.008 2 399 54 54 GLN HG3 H 2.028 0.009 2 400 54 54 GLN HE21 H 7.591 0.002 2 401 54 54 GLN HE22 H 6.839 0.002 2 402 54 54 GLN C C 175.211 0.018 1 403 54 54 GLN CA C 54.471 0.088 1 404 54 54 GLN CB C 32.619 0.023 1 405 54 54 GLN CG C 34.320 0.007 1 406 54 54 GLN N N 117.667 0.067 1 407 54 54 GLN NE2 N 111.743 0.014 1 408 55 55 PHE H H 8.763 0.003 1 409 55 55 PHE HA H 4.726 0.016 1 410 55 55 PHE HB2 H 3.464 0.002 2 411 55 55 PHE HB3 H 2.517 0.005 2 412 55 55 PHE HD1 H 7.146 0.006 3 413 55 55 PHE HE1 H 6.810 0.003 3 414 55 55 PHE C C 174.947 0.019 1 415 55 55 PHE CA C 57.345 0.008 1 416 55 55 PHE CB C 43.757 0.063 1 417 55 55 PHE CD1 C 130.215 0.031 3 418 55 55 PHE CE1 C 128.983 0.031 3 419 55 55 PHE N N 117.252 0.019 1 420 56 56 ASN H H 9.223 0.003 1 421 56 56 ASN HA H 5.067 0.007 1 422 56 56 ASN HB2 H 3.031 0.007 2 423 56 56 ASN HB3 H 2.958 0.010 2 424 56 56 ASN C C 175.648 0.027 1 425 56 56 ASN CA C 54.423 0.067 1 426 56 56 ASN CB C 40.209 0.045 1 427 56 56 ASN N N 118.740 0.018 1 428 57 57 ARG H H 7.615 0.003 1 429 57 57 ARG C C 175.256 0.000 1 430 57 57 ARG CA C 52.631 0.000 1 431 57 57 ARG CB C 31.984 0.000 1 432 57 57 ARG N N 117.166 0.017 1 433 58 58 PRO HA H 3.404 0.009 1 434 58 58 PRO HB2 H 1.789 0.003 2 435 58 58 PRO HB3 H 1.789 0.003 2 436 58 58 PRO HG2 H 1.505 0.006 2 437 58 58 PRO HG3 H 1.505 0.006 2 438 58 58 PRO HD2 H 3.304 0.009 2 439 58 58 PRO HD3 H 3.304 0.009 2 440 58 58 PRO C C 179.653 0.000 1 441 58 58 PRO CA C 64.768 0.048 1 442 58 58 PRO CB C 31.171 0.068 1 443 58 58 PRO CG C 26.681 0.101 1 444 58 58 PRO CD C 50.627 0.039 1 445 59 59 ALA H H 8.424 0.005 1 446 59 59 ALA HA H 3.974 0.004 1 447 59 59 ALA HB H 1.314 0.013 1 448 59 59 ALA C C 179.865 0.000 1 449 59 59 ALA CA C 55.362 0.117 1 450 59 59 ALA CB C 18.604 0.072 1 451 59 59 ALA N N 119.975 0.101 1 452 60 60 ASN H H 6.942 0.003 1 453 60 60 ASN HA H 4.419 0.008 1 454 60 60 ASN HB2 H 2.838 0.009 2 455 60 60 ASN HB3 H 2.838 0.009 2 456 60 60 ASN HD21 H 8.072 0.003 2 457 60 60 ASN C C 177.665 0.032 1 458 60 60 ASN CA C 54.997 0.035 1 459 60 60 ASN CB C 38.143 0.033 1 460 60 60 ASN N N 113.616 0.022 1 461 60 60 ASN ND2 N 113.026 0.087 1 462 61 61 LEU H H 6.704 0.004 1 463 61 61 LEU HA H 3.199 0.004 1 464 61 61 LEU HB2 H 1.824 0.002 2 465 61 61 LEU HB3 H 1.121 0.004 2 466 61 61 LEU HG H 0.988 0.013 1 467 61 61 LEU HD1 H 0.927 0.003 2 468 61 61 LEU C C 177.719 0.000 1 469 61 61 LEU CA C 57.523 0.039 1 470 61 61 LEU CB C 40.416 0.043 1 471 61 61 LEU CG C 26.512 0.040 1 472 61 61 LEU CD1 C 22.622 0.087 2 473 61 61 LEU N N 121.595 0.017 1 474 62 62 LYS H H 7.798 0.002 1 475 62 62 LYS HA H 3.951 0.007 1 476 62 62 LYS HB2 H 1.812 0.002 2 477 62 62 LYS HB3 H 1.812 0.002 2 478 62 62 LYS HG2 H 1.359 0.000 2 479 62 62 LYS HG3 H 1.359 0.000 2 480 62 62 LYS HD2 H 1.608 0.000 2 481 62 62 LYS HD3 H 1.608 0.000 2 482 62 62 LYS HE2 H 2.889 0.010 2 483 62 62 LYS HE3 H 2.889 0.010 2 484 62 62 LYS C C 179.937 0.006 1 485 62 62 LYS CA C 59.883 0.041 1 486 62 62 LYS CB C 31.844 0.046 1 487 62 62 LYS CG C 24.804 0.137 1 488 62 62 LYS CD C 29.120 0.024 1 489 62 62 LYS CE C 42.118 0.027 1 490 62 62 LYS N N 120.107 0.017 1 491 63 63 THR H H 7.893 0.003 1 492 63 63 THR HA H 3.792 0.005 1 493 63 63 THR HB H 4.029 0.005 1 494 63 63 THR HG2 H 1.194 0.003 1 495 63 63 THR C C 176.793 0.020 1 496 63 63 THR CA C 66.172 0.065 1 497 63 63 THR CB C 68.741 0.141 1 498 63 63 THR CG2 C 22.307 0.076 1 499 63 63 THR N N 114.829 0.021 1 500 64 64 HIS H H 7.448 0.003 1 501 64 64 HIS HA H 4.141 0.008 1 502 64 64 HIS HB2 H 3.200 0.001 2 503 64 64 HIS HB3 H 2.916 0.003 2 504 64 64 HIS HD2 H 6.912 0.011 1 505 64 64 HIS HE1 H 7.982 0.001 1 506 64 64 HIS C C 176.662 0.002 1 507 64 64 HIS CA C 59.794 0.100 1 508 64 64 HIS CB C 28.764 0.047 1 509 64 64 HIS CD2 C 124.880 0.081 1 510 64 64 HIS CE1 C 138.030 0.018 1 511 64 64 HIS N N 121.332 0.016 1 512 64 64 HIS ND1 N 173.393 0.000 1 513 64 64 HIS NE2 N 214.440 0.000 1 514 65 65 THR H H 8.265 0.003 1 515 65 65 THR HA H 3.703 0.003 1 516 65 65 THR HB H 4.377 0.003 1 517 65 65 THR HG2 H 1.554 0.007 1 518 65 65 THR C C 176.285 0.003 1 519 65 65 THR CA C 66.541 0.039 1 520 65 65 THR CB C 69.397 0.037 1 521 65 65 THR CG2 C 22.299 0.096 1 522 65 65 THR N N 110.185 0.019 1 523 66 66 ARG H H 7.142 0.005 1 524 66 66 ARG HA H 4.095 0.011 1 525 66 66 ARG HB2 H 1.848 0.001 2 526 66 66 ARG HB3 H 1.848 0.001 2 527 66 66 ARG HG2 H 1.712 0.000 2 528 66 66 ARG HG3 H 1.712 0.000 2 529 66 66 ARG HD2 H 3.189 0.002 2 530 66 66 ARG HD3 H 3.189 0.002 2 531 66 66 ARG C C 178.907 0.022 1 532 66 66 ARG CA C 58.670 0.033 1 533 66 66 ARG CB C 30.078 0.061 1 534 66 66 ARG CG C 27.542 0.002 1 535 66 66 ARG CD C 43.490 0.076 1 536 66 66 ARG N N 120.442 0.016 1 537 67 67 ILE H H 7.820 0.004 1 538 67 67 ILE HA H 3.944 0.004 1 539 67 67 ILE HB H 1.632 0.003 1 540 67 67 ILE HG12 H 0.847 0.001 2 541 67 67 ILE HG13 H 0.847 0.001 2 542 67 67 ILE HG2 H 0.574 0.007 1 543 67 67 ILE HD1 H 0.651 0.012 1 544 67 67 ILE C C 177.818 0.030 1 545 67 67 ILE CA C 63.421 0.052 1 546 67 67 ILE CB C 37.661 0.029 1 547 67 67 ILE CG1 C 26.287 0.077 1 548 67 67 ILE CG2 C 16.258 0.095 1 549 67 67 ILE CD1 C 14.358 0.187 1 550 67 67 ILE N N 116.458 0.016 1 551 68 68 HIS H H 7.196 0.003 1 552 68 68 HIS HA H 4.874 0.001 1 553 68 68 HIS HB2 H 3.261 0.000 2 554 68 68 HIS HB3 H 3.261 0.000 2 555 68 68 HIS HD2 H 6.723 0.004 1 556 68 68 HIS HE1 H 8.090 0.002 1 557 68 68 HIS C C 175.815 0.023 1 558 68 68 HIS CA C 54.938 0.013 1 559 68 68 HIS CB C 28.698 0.023 1 560 68 68 HIS CD2 C 125.962 0.024 1 561 68 68 HIS CE1 C 138.474 0.012 1 562 68 68 HIS N N 117.281 0.019 1 563 68 68 HIS ND1 N 171.067 0.000 1 564 68 68 HIS NE2 N 211.142 0.006 1 565 69 69 SER H H 7.797 0.002 1 566 69 69 SER HA H 4.429 0.002 1 567 69 69 SER HB2 H 3.928 0.002 2 568 69 69 SER HB3 H 3.928 0.002 2 569 69 69 SER C C 175.411 0.023 1 570 69 69 SER CA C 59.230 0.060 1 571 69 69 SER CB C 63.908 0.050 1 572 69 69 SER N N 114.938 0.020 1 573 70 70 GLY H H 8.336 0.003 1 574 70 70 GLY HA2 H 3.970 0.003 2 575 70 70 GLY HA3 H 3.970 0.003 2 576 70 70 GLY C C 174.460 0.015 1 577 70 70 GLY CA C 45.408 0.020 1 578 70 70 GLY N N 110.823 0.014 1 579 71 71 GLU H H 8.035 0.002 1 580 71 71 GLU HA H 4.248 0.003 1 581 71 71 GLU HB2 H 1.954 0.004 2 582 71 71 GLU HB3 H 1.954 0.004 2 583 71 71 GLU HG2 H 2.236 0.004 2 584 71 71 GLU HG3 H 2.236 0.004 2 585 71 71 GLU C C 176.486 0.016 1 586 71 71 GLU CA C 56.441 0.032 1 587 71 71 GLU CB C 30.513 0.070 1 588 71 71 GLU CG C 36.362 0.016 1 589 71 71 GLU N N 120.400 0.016 1 590 72 72 LYS H H 8.324 0.002 1 591 72 72 LYS HA H 4.547 0.006 1 592 72 72 LYS HB2 H 1.698 0.002 2 593 72 72 LYS HB3 H 1.698 0.002 2 594 72 72 LYS HE2 H 2.968 0.000 2 595 72 72 LYS HE3 H 2.968 0.000 2 596 72 72 LYS C C 175.014 0.000 1 597 72 72 LYS CA C 54.084 0.000 1 598 72 72 LYS CB C 32.744 0.021 1 599 72 72 LYS N N 123.192 0.022 1 600 73 73 PRO HA H 4.356 0.006 1 601 73 73 PRO HB2 H 2.146 0.002 2 602 73 73 PRO HB3 H 1.876 0.003 2 603 73 73 PRO HG2 H 1.901 0.000 2 604 73 73 PRO HG3 H 1.901 0.000 2 605 73 73 PRO HD2 H 3.670 0.000 2 606 73 73 PRO HD3 H 3.599 0.000 2 607 73 73 PRO C C 175.844 0.000 1 608 73 73 PRO CA C 63.490 0.051 1 609 73 73 PRO CB C 31.811 0.054 1 610 73 73 PRO CG C 27.214 0.068 1 611 73 73 PRO CD C 50.537 0.071 1 612 74 74 TYR H H 7.441 0.002 1 613 74 74 TYR HD1 H 7.081 0.004 3 614 74 74 TYR HE1 H 6.801 0.001 3 615 74 74 TYR CA C 58.862 0.000 1 616 74 74 TYR CB C 39.189 0.029 1 617 74 74 TYR CE1 C 116.053 0.001 3 618 74 74 TYR N N 123.873 0.015 1 stop_ save_