data_17912 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The third SH3 domain of R85FL ; _BMRB_accession_number 17912 _BMRB_flat_file_name bmr17912.str _Entry_type original _Submission_date 2011-09-02 _Accession_date 2011-09-02 _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 Jiang Ya-Jun . . 2 Hu Hongyu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 342 "13C chemical shifts" 229 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-26 update BMRB 'update entry citation' 2012-11-07 update BMRB 'delete the outlier 2 THR atoms HB, HG2, CA and CB' 2012-11-06 update BMRB 'delete the outlier 6 and 65 LEU of carbon and nitrogen atoms of 0.00' 2012-10-31 update BMRB 'delete the outlier 26 ARG CA 0.00' 2012-09-14 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17913 'third SH3 domain of R85FL with ataxin-7 PRR' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis for recognition of the third SH3 domain of full-length R85 (R85FL)/ponsin by ataxin-7.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23892081 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jiang Ya-Jun . . 2 Zhou Chen-Jie . . 3 Zhou Zi-Ren . . 4 Wu Meng . . 5 Hu Hong-Yu . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_name_full 'FEBS letters' _Journal_volume 587 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2905 _Page_last 2911 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'third SH3 domain of R85FL' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'third SH3 domain of R85FL' $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'third SH3 domain of R85FL' _Molecular_mass 7581.400 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 65 _Mol_residue_sequence ; QTSQDLFSYQALYSYIPQND DELELRDGDIVDVMEKCDDG WFVGTSRRTKQFGTFPGNYV KPLYL ; loop_ _Residue_seq_code _Residue_label 1 GLN 2 THR 3 SER 4 GLN 5 ASP 6 LEU 7 PHE 8 SER 9 TYR 10 GLN 11 ALA 12 LEU 13 TYR 14 SER 15 TYR 16 ILE 17 PRO 18 GLN 19 ASN 20 ASP 21 ASP 22 GLU 23 LEU 24 GLU 25 LEU 26 ARG 27 ASP 28 GLY 29 ASP 30 ILE 31 VAL 32 ASP 33 VAL 34 MET 35 GLU 36 LYS 37 CYS 38 ASP 39 ASP 40 GLY 41 TRP 42 PHE 43 VAL 44 GLY 45 THR 46 SER 47 ARG 48 ARG 49 THR 50 LYS 51 GLN 52 PHE 53 GLY 54 THR 55 PHE 56 PRO 57 GLY 58 ASN 59 TYR 60 VAL 61 LYS 62 PRO 63 LEU 64 TYR 65 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 BMRB 17913 SH3C 98.46 64 100.00 100.00 6.33e-39 PDB 2LJ0 "The Third Sh3 Domain Of R85fl" 100.00 65 100.00 100.00 1.33e-39 PDB 2LJ1 "The Third Sh3 Domain Of R85fl With Ataxin-7 Prr" 96.92 64 100.00 100.00 3.77e-38 DBJ BAA92534 "KIAA1296 protein [Homo sapiens]" 100.00 815 100.00 100.00 1.37e-37 DBJ BAG58006 "unnamed protein product [Homo sapiens]" 100.00 428 100.00 100.00 1.13e-37 DBJ BAG62137 "unnamed protein product [Homo sapiens]" 100.00 749 100.00 100.00 1.55e-37 DBJ BAG65026 "unnamed protein product [Homo sapiens]" 100.00 496 100.00 100.00 1.18e-37 DBJ BAG72789 "sorbin and SH3 domain containing 1 [synthetic construct]" 100.00 781 100.00 100.00 1.33e-37 EMBL CAB55947 "hypothetical protein [Homo sapiens]" 100.00 816 100.00 100.00 1.68e-37 EMBL CAD34588 "c-Cbl associated protein [Homo sapiens]" 100.00 846 100.00 100.00 2.53e-37 EMBL CAE45892 "hypothetical protein [Homo sapiens]" 100.00 548 100.00 100.00 1.79e-37 EMBL CAH89601 "hypothetical protein [Pongo abelii]" 100.00 816 98.46 100.00 4.21e-37 EMBL CAH90184 "hypothetical protein [Pongo abelii]" 100.00 749 98.46 100.00 4.09e-37 GB AAD27647 "SH3P12 protein [Homo sapiens]" 100.00 684 100.00 100.00 1.15e-37 GB AAF22175 "c-Cbl-associated protein SH3P12 [Homo sapiens]" 100.00 1004 100.00 100.00 4.00e-37 GB AAI52464 "Sorbin and SH3 domain containing 1 [Homo sapiens]" 100.00 781 100.00 100.00 1.33e-37 GB AAI60134 "Sorbin and SH3 domain containing 1 [synthetic construct]" 100.00 1292 100.00 100.00 2.00e-36 GB AAK37563 "sorbin and SH3 domain containing 1 [Homo sapiens]" 100.00 1292 100.00 100.00 2.00e-36 REF NP_001030126 "sorbin and SH3 domain-containing protein 1 isoform 3 [Homo sapiens]" 100.00 1292 100.00 100.00 2.00e-36 REF NP_001030127 "sorbin and SH3 domain-containing protein 1 isoform 4 [Homo sapiens]" 100.00 1151 100.00 100.00 3.77e-37 REF NP_001030128 "sorbin and SH3 domain-containing protein 1 isoform 5 [Homo sapiens]" 100.00 905 100.00 100.00 2.43e-37 REF NP_001030129 "sorbin and SH3 domain-containing protein 1 isoform 7 [Homo sapiens]" 100.00 740 100.00 100.00 1.52e-37 REF NP_001068637 "sorbin and SH3 domain-containing protein 1 [Bos taurus]" 100.00 750 98.46 100.00 3.24e-37 SP Q9BX66 "RecName: Full=Sorbin and SH3 domain-containing protein 1; AltName: Full=Ponsin; AltName: Full=SH3 domain protein 5; AltName: Fu" 100.00 1292 100.00 100.00 1.95e-36 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 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli . pET-22b 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 'sodium phosphate' 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . 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_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.12 . M pH 6.5 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 C(CO)NH' '3D H(CCO)NH' 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 'third SH3 domain of R85FL' _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 GLN H H 8.666 0.000 1 2 1 1 GLN HA H 4.459 0.000 1 3 1 1 GLN N N 122.370 0.000 1 4 2 2 THR H H 8.299 0.000 1 5 2 2 THR HA H 4.421 0.005 1 6 2 2 THR C C 174.670 0.000 1 7 2 2 THR N N 115.102 0.011 1 8 3 3 SER H H 8.364 0.009 1 9 3 3 SER HA H 4.437 0.004 1 10 3 3 SER HB2 H 3.898 0.013 2 11 3 3 SER CA C 58.631 0.009 1 12 3 3 SER CB C 63.886 0.000 1 13 3 3 SER N N 117.894 0.011 1 14 4 4 GLN H H 8.403 0.000 1 15 4 4 GLN HA H 4.338 0.006 1 16 4 4 GLN HB2 H 2.102 0.009 2 17 4 4 GLN HB3 H 1.954 0.009 2 18 4 4 GLN HG2 H 2.335 0.008 2 19 4 4 GLN CA C 56.038 0.037 1 20 4 4 GLN CB C 29.636 0.071 1 21 4 4 GLN CG C 33.952 0.032 1 22 4 4 GLN N N 122.020 0.013 1 23 5 5 ASP H H 8.268 0.007 1 24 5 5 ASP HA H 4.568 0.003 1 25 5 5 ASP HB2 H 2.563 0.006 2 26 5 5 ASP C C 175.558 0.000 1 27 5 5 ASP CA C 54.664 0.081 1 28 5 5 ASP CB C 41.320 0.019 1 29 5 5 ASP N N 121.296 0.039 1 30 6 6 LEU H H 7.833 0.005 1 31 6 6 LEU HA H 4.316 0.011 1 32 6 6 LEU HB2 H 1.447 0.006 2 33 6 6 LEU HB3 H 1.312 0.006 2 34 6 6 LEU HG H 1.436 0.003 1 35 6 6 LEU HD1 H 0.773 0.010 2 36 6 6 LEU HD2 H 0.722 0.003 2 37 6 6 LEU C C 176.489 0.000 1 38 6 6 LEU CB C 42.830 0.028 1 39 6 6 LEU CG C 26.962 0.063 1 40 6 6 LEU CD2 C 23.692 0.077 2 41 6 6 LEU N N 121.230 0.013 1 42 7 7 PHE H H 8.285 0.004 1 43 7 7 PHE HA H 4.897 0.003 1 44 7 7 PHE HB2 H 3.423 0.006 2 45 7 7 PHE HB3 H 3.049 0.006 2 46 7 7 PHE HD1 H 7.220 0.001 3 47 7 7 PHE HE1 H 6.756 0.001 3 48 7 7 PHE C C 175.228 0.000 1 49 7 7 PHE CA C 57.049 0.001 1 50 7 7 PHE CB C 40.687 0.042 1 51 7 7 PHE N N 119.516 0.049 1 52 8 8 SER H H 8.256 0.017 1 53 8 8 SER HA H 5.364 0.007 1 54 8 8 SER HB2 H 3.828 0.005 2 55 8 8 SER HB3 H 3.716 0.004 2 56 8 8 SER C C 173.206 0.000 1 57 8 8 SER CA C 58.572 0.023 1 58 8 8 SER CB C 64.695 0.026 1 59 8 8 SER N N 117.412 0.031 1 60 9 9 TYR H H 9.285 0.005 1 61 9 9 TYR HA H 5.079 0.009 1 62 9 9 TYR HB2 H 2.798 0.012 2 63 9 9 TYR HB3 H 2.748 0.014 2 64 9 9 TYR HD2 H 6.934 0.011 3 65 9 9 TYR HE2 H 6.765 0.008 3 66 9 9 TYR C C 173.446 0.000 1 67 9 9 TYR CA C 56.844 0.067 1 68 9 9 TYR CB C 42.746 0.034 1 69 9 9 TYR N N 123.596 0.064 1 70 10 10 GLN H H 9.509 0.003 1 71 10 10 GLN HA H 5.486 0.007 1 72 10 10 GLN HB2 H 1.823 0.007 2 73 10 10 GLN HB3 H 1.741 0.005 2 74 10 10 GLN HG2 H 2.052 0.007 2 75 10 10 GLN HG3 H 1.876 0.000 2 76 10 10 GLN HE21 H 7.533 0.000 2 77 10 10 GLN HE22 H 6.807 0.003 2 78 10 10 GLN C C 175.648 0.000 1 79 10 10 GLN CA C 53.377 0.019 1 80 10 10 GLN CB C 33.081 0.115 1 81 10 10 GLN CG C 33.608 0.090 1 82 10 10 GLN N N 120.038 0.040 1 83 10 10 GLN NE2 N 111.314 0.003 1 84 11 11 ALA H H 9.584 0.009 1 85 11 11 ALA HA H 4.722 0.007 1 86 11 11 ALA HB H 1.484 0.007 1 87 11 11 ALA C C 178.266 0.000 1 88 11 11 ALA CA C 52.723 0.144 1 89 11 11 ALA CB C 19.046 0.063 1 90 11 11 ALA N N 128.248 0.062 1 91 12 12 LEU H H 9.298 0.004 1 92 12 12 LEU HA H 4.064 0.005 1 93 12 12 LEU HB2 H 0.923 0.008 2 94 12 12 LEU HB3 H 0.656 0.009 2 95 12 12 LEU HG H 1.342 0.009 1 96 12 12 LEU HD1 H 0.703 0.005 2 97 12 12 LEU HD2 H 0.686 0.009 2 98 12 12 LEU C C 175.182 0.000 1 99 12 12 LEU CA C 55.373 0.045 1 100 12 12 LEU CB C 43.758 0.041 1 101 12 12 LEU CG C 27.010 0.086 1 102 12 12 LEU CD1 C 25.528 0.050 2 103 12 12 LEU CD2 C 22.891 0.035 2 104 12 12 LEU N N 126.548 0.069 1 105 13 13 TYR H H 7.115 0.007 1 106 13 13 TYR HA H 4.814 0.007 1 107 13 13 TYR HB2 H 3.286 0.004 2 108 13 13 TYR HB3 H 2.482 0.013 2 109 13 13 TYR HD1 H 6.732 0.010 3 110 13 13 TYR HE1 H 6.982 0.013 3 111 13 13 TYR C C 173.882 0.000 1 112 13 13 TYR CA C 53.835 0.001 1 113 13 13 TYR CB C 42.324 0.160 1 114 13 13 TYR N N 112.997 0.035 1 115 14 14 SER H H 8.367 0.004 1 116 14 14 SER HA H 4.424 0.004 1 117 14 14 SER HB3 H 3.945 0.008 2 118 14 14 SER C C 173.315 0.000 1 119 14 14 SER CA C 58.675 0.026 1 120 14 14 SER CB C 63.973 0.006 1 121 14 14 SER N N 113.679 0.046 1 122 15 15 TYR H H 9.012 0.006 1 123 15 15 TYR HA H 4.682 0.008 1 124 15 15 TYR HB2 H 2.726 0.007 2 125 15 15 TYR HB3 H 2.584 0.008 2 126 15 15 TYR HD2 H 6.999 0.012 3 127 15 15 TYR HE2 H 6.783 0.000 3 128 15 15 TYR C C 173.334 0.000 1 129 15 15 TYR CA C 58.746 0.059 1 130 15 15 TYR CB C 42.071 0.066 1 131 15 15 TYR N N 123.628 0.032 1 132 16 16 ILE H H 7.493 0.005 1 133 16 16 ILE HA H 4.369 0.005 1 134 16 16 ILE HB H 1.583 0.005 1 135 16 16 ILE HG12 H 1.413 0.003 2 136 16 16 ILE HG13 H 1.200 0.004 2 137 16 16 ILE HG2 H 0.782 0.003 1 138 16 16 ILE HD1 H 0.781 0.003 1 139 16 16 ILE CA C 56.482 0.031 1 140 16 16 ILE CB C 37.995 0.048 1 141 16 16 ILE CG2 C 16.608 0.004 1 142 16 16 ILE CD1 C 11.646 0.021 1 143 16 16 ILE N N 129.105 0.049 1 144 17 17 PRO HA H 4.447 0.004 1 145 17 17 PRO HB2 H 2.330 0.007 2 146 17 17 PRO HB3 H 2.044 0.005 2 147 17 17 PRO HG2 H 2.158 0.005 2 148 17 17 PRO HG3 H 1.832 0.004 2 149 17 17 PRO HD2 H 3.834 0.008 2 150 17 17 PRO HD3 H 3.780 0.018 2 151 17 17 PRO C C 177.502 0.000 1 152 17 17 PRO CA C 63.106 0.009 1 153 17 17 PRO CB C 34.053 0.060 1 154 17 17 PRO CG C 27.788 0.042 1 155 17 17 PRO CD C 51.086 0.056 1 156 18 18 GLN H H 9.296 0.001 1 157 18 18 GLN HA H 4.284 0.005 1 158 18 18 GLN HB2 H 2.316 0.008 2 159 18 18 GLN HB3 H 2.111 0.006 2 160 18 18 GLN HG2 H 2.559 0.006 2 161 18 18 GLN HG3 H 2.428 0.001 2 162 18 18 GLN HE21 H 7.566 0.000 2 163 18 18 GLN HE22 H 6.884 0.000 2 164 18 18 GLN C C 175.436 0.000 1 165 18 18 GLN CA C 55.065 0.116 1 166 18 18 GLN CB C 30.401 0.033 1 167 18 18 GLN CG C 34.315 0.030 1 168 18 18 GLN N N 120.769 0.048 1 169 18 18 GLN NE2 N 114.272 0.007 1 170 19 19 ASN H H 7.493 0.003 1 171 19 19 ASN HA H 4.787 0.004 1 172 19 19 ASN HB2 H 2.922 0.007 2 173 19 19 ASN HB3 H 2.808 0.007 2 174 19 19 ASN HD21 H 7.565 0.000 2 175 19 19 ASN HD22 H 6.711 0.006 2 176 19 19 ASN C C 175.773 0.000 1 177 19 19 ASN CA C 52.239 0.002 1 178 19 19 ASN CB C 41.637 0.038 1 179 19 19 ASN N N 113.052 0.038 1 180 19 19 ASN ND2 N 115.031 0.003 1 181 20 20 ASP H H 8.682 0.005 1 182 20 20 ASP HA H 4.554 0.006 1 183 20 20 ASP HB2 H 2.841 0.007 2 184 20 20 ASP HB3 H 2.710 0.004 2 185 20 20 ASP C C 176.051 0.000 1 186 20 20 ASP CA C 56.688 0.128 1 187 20 20 ASP CB C 40.775 0.014 1 188 20 20 ASP N N 118.402 0.038 1 189 21 21 ASP H H 8.576 0.001 1 190 21 21 ASP HA H 4.808 0.006 1 191 21 21 ASP HB2 H 2.901 0.010 2 192 21 21 ASP HB3 H 2.771 0.011 2 193 21 21 ASP C C 176.439 0.000 1 194 21 21 ASP CA C 54.362 0.001 1 195 21 21 ASP CB C 40.707 0.046 1 196 21 21 ASP N N 116.989 0.011 1 197 22 22 GLU H H 7.529 0.008 1 198 22 22 GLU HA H 5.290 0.006 1 199 22 22 GLU HB2 H 2.541 0.006 2 200 22 22 GLU HB3 H 2.319 0.007 2 201 22 22 GLU HG2 H 2.580 0.013 2 202 22 22 GLU HG3 H 2.503 0.003 2 203 22 22 GLU C C 175.427 0.000 1 204 22 22 GLU CA C 55.243 0.034 1 205 22 22 GLU CB C 32.529 0.124 1 206 22 22 GLU CG C 36.813 0.075 1 207 22 22 GLU N N 119.572 0.028 1 208 23 23 LEU H H 8.799 0.004 1 209 23 23 LEU HA H 4.355 0.006 1 210 23 23 LEU HB2 H 1.700 0.006 2 211 23 23 LEU HB3 H 0.825 0.005 2 212 23 23 LEU HG H 0.548 0.006 1 213 23 23 LEU HD1 H 1.338 0.004 2 214 23 23 LEU HD2 H 0.747 0.008 2 215 23 23 LEU C C 173.919 0.000 1 216 23 23 LEU CA C 53.322 0.024 1 217 23 23 LEU CB C 45.768 0.032 1 218 23 23 LEU CG C 26.067 0.047 1 219 23 23 LEU CD1 C 25.865 0.000 2 220 23 23 LEU CD2 C 24.881 0.026 2 221 23 23 LEU N N 124.349 0.034 1 222 24 24 GLU H H 8.078 0.003 1 223 24 24 GLU HA H 4.551 0.009 1 224 24 24 GLU HB3 H 2.003 0.010 2 225 24 24 GLU HG2 H 2.561 0.007 2 226 24 24 GLU HG3 H 1.924 0.010 2 227 24 24 GLU C C 176.413 0.000 1 228 24 24 GLU CA C 56.379 0.001 1 229 24 24 GLU CB C 29.971 0.000 1 230 24 24 GLU CG C 36.421 0.023 1 231 24 24 GLU N N 122.615 0.053 1 232 25 25 LEU H H 8.697 0.005 1 233 25 25 LEU HA H 4.637 0.008 1 234 25 25 LEU HB2 H 1.878 0.004 2 235 25 25 LEU HB3 H 1.176 0.005 2 236 25 25 LEU HG H 1.563 0.013 1 237 25 25 LEU HD1 H 0.386 0.008 2 238 25 25 LEU HD2 H 0.322 0.009 2 239 25 25 LEU C C 176.236 0.000 1 240 25 25 LEU CA C 53.699 0.046 1 241 25 25 LEU CB C 45.305 0.025 1 242 25 25 LEU CG C 25.917 0.118 1 243 25 25 LEU CD1 C 24.893 0.037 2 244 25 25 LEU CD2 C 23.348 0.034 2 245 25 25 LEU N N 125.666 0.049 1 246 26 26 ARG H H 8.695 0.004 1 247 26 26 ARG HA H 4.750 0.008 1 248 26 26 ARG HB2 H 1.806 0.008 2 249 26 26 ARG HB3 H 1.643 0.006 2 250 26 26 ARG HG2 H 1.676 0.004 2 251 26 26 ARG HG3 H 1.585 0.002 2 252 26 26 ARG HD2 H 3.166 0.006 2 253 26 26 ARG HD3 H 3.055 0.005 2 254 26 26 ARG C C 174.830 0.000 1 255 26 26 ARG CB C 32.685 0.033 1 256 26 26 ARG CG C 27.082 0.029 1 257 26 26 ARG CD C 43.782 0.027 1 258 26 26 ARG N N 124.689 0.041 1 259 27 27 ASP H H 8.218 0.006 1 260 27 27 ASP HA H 3.495 0.006 1 261 27 27 ASP HB2 H 2.394 0.016 2 262 27 27 ASP HB3 H 2.335 0.007 2 263 27 27 ASP C C 176.106 0.000 1 264 27 27 ASP CA C 56.136 0.010 1 265 27 27 ASP CB C 40.327 0.005 1 266 27 27 ASP N N 121.139 0.041 1 267 28 28 GLY H H 8.563 0.003 1 268 28 28 GLY HA2 H 4.462 0.006 2 269 28 28 GLY HA3 H 3.533 0.008 2 270 28 28 GLY C C 174.968 0.000 1 271 28 28 GLY CA C 45.033 0.032 1 272 28 28 GLY N N 113.430 0.087 1 273 29 29 ASP H H 8.469 0.004 1 274 29 29 ASP HA H 4.510 0.006 1 275 29 29 ASP HB2 H 2.737 0.003 2 276 29 29 ASP HB3 H 2.648 0.009 2 277 29 29 ASP C C 175.229 0.000 1 278 29 29 ASP CB C 41.609 0.010 1 279 29 29 ASP N N 122.391 0.037 1 280 30 30 ILE H H 8.630 0.004 1 281 30 30 ILE HA H 5.027 0.002 1 282 30 30 ILE HB H 1.734 0.005 1 283 30 30 ILE HG12 H 1.774 0.007 2 284 30 30 ILE HG13 H 1.179 0.006 2 285 30 30 ILE HG2 H 0.897 0.008 1 286 30 30 ILE HD1 H 0.868 0.006 1 287 30 30 ILE C C 175.466 0.000 1 288 30 30 ILE CA C 60.038 0.011 1 289 30 30 ILE CB C 38.343 0.063 1 290 30 30 ILE CG1 C 28.083 0.023 1 291 30 30 ILE CG2 C 17.077 0.029 1 292 30 30 ILE CD1 C 12.255 0.042 1 293 30 30 ILE N N 121.551 0.041 1 294 31 31 VAL H H 9.325 0.008 1 295 31 31 VAL HA H 4.861 0.008 1 296 31 31 VAL HB H 1.632 0.004 1 297 31 31 VAL HG1 H 0.619 0.006 2 298 31 31 VAL HG2 H 0.573 0.009 2 299 31 31 VAL C C 174.298 0.000 1 300 31 31 VAL CA C 59.348 0.014 1 301 31 31 VAL CB C 35.556 0.040 1 302 31 31 VAL CG1 C 21.187 0.027 2 303 31 31 VAL CG2 C 20.762 0.041 2 304 31 31 VAL N N 126.077 0.084 1 305 32 32 ASP H H 8.648 0.006 1 306 32 32 ASP HA H 5.399 0.007 1 307 32 32 ASP HB2 H 2.602 0.007 2 308 32 32 ASP C C 175.878 0.000 1 309 32 32 ASP CA C 54.058 0.063 1 310 32 32 ASP CB C 42.186 0.029 1 311 32 32 ASP N N 125.845 0.050 1 312 33 33 VAL H H 9.417 0.005 1 313 33 33 VAL HA H 4.225 0.008 1 314 33 33 VAL HB H 2.237 0.013 1 315 33 33 VAL HG1 H 0.891 0.010 2 316 33 33 VAL HG2 H 0.596 0.010 2 317 33 33 VAL C C 174.990 0.000 1 318 33 33 VAL CA C 64.187 0.038 1 319 33 33 VAL CB C 33.269 0.048 1 320 33 33 VAL CG1 C 24.447 0.044 2 321 33 33 VAL CG2 C 20.976 0.057 2 322 33 33 VAL N N 127.691 0.041 1 323 34 34 MET H H 9.372 0.006 1 324 34 34 MET HA H 4.676 0.009 1 325 34 34 MET HB2 H 2.152 0.008 2 326 34 34 MET HG2 H 2.652 0.004 2 327 34 34 MET HE H 0.767 0.004 1 328 34 34 MET C C 175.448 0.000 1 329 34 34 MET CA C 56.116 0.064 1 330 34 34 MET CB C 35.470 0.102 1 331 34 34 MET CG C 32.118 0.017 1 332 34 34 MET N N 126.727 0.067 1 333 35 35 GLU H H 7.739 0.006 1 334 35 35 GLU HA H 4.521 0.010 1 335 35 35 GLU HB2 H 1.889 0.007 2 336 35 35 GLU HG2 H 2.148 0.007 2 337 35 35 GLU C C 173.316 0.000 1 338 35 35 GLU CA C 55.788 0.123 1 339 35 35 GLU CB C 33.524 0.062 1 340 35 35 GLU CG C 36.017 0.089 1 341 35 35 GLU N N 118.079 0.068 1 342 36 36 LYS H H 8.577 0.004 1 343 36 36 LYS HA H 4.430 0.010 1 344 36 36 LYS HB2 H 1.558 0.007 2 345 36 36 LYS HG2 H 0.791 0.005 2 346 36 36 LYS HG3 H -0.074 0.063 2 347 36 36 LYS HD2 H 1.328 0.004 2 348 36 36 LYS HE2 H 2.533 0.002 2 349 36 36 LYS C C 175.797 0.000 1 350 36 36 LYS CA C 55.560 0.039 1 351 36 36 LYS CB C 32.974 0.036 1 352 36 36 LYS CG C 23.754 0.030 1 353 36 36 LYS CD C 29.474 0.042 1 354 36 36 LYS N N 124.081 0.045 1 355 37 37 CYS H H 8.675 0.003 1 356 37 37 CYS HA H 4.599 0.007 1 357 37 37 CYS HB2 H 3.325 0.008 2 358 37 37 CYS HB3 H 3.174 0.008 2 359 37 37 CYS C C 176.540 0.000 1 360 37 37 CYS CA C 58.542 0.040 1 361 37 37 CYS CB C 29.399 0.065 1 362 37 37 CYS N N 122.585 0.055 1 363 38 38 ASP H H 9.039 0.007 1 364 38 38 ASP HA H 4.435 0.005 1 365 38 38 ASP HB2 H 2.732 0.005 2 366 38 38 ASP C C 176.151 0.000 1 367 38 38 ASP CA C 56.722 0.015 1 368 38 38 ASP CB C 40.498 0.000 1 369 38 38 ASP N N 123.650 0.022 1 370 39 39 ASP H H 8.029 0.004 1 371 39 39 ASP HA H 4.558 0.005 1 372 39 39 ASP HB2 H 3.093 0.008 2 373 39 39 ASP HB3 H 2.635 0.006 2 374 39 39 ASP C C 177.152 0.000 1 375 39 39 ASP CA C 53.457 0.039 1 376 39 39 ASP CB C 40.102 0.010 1 377 39 39 ASP N N 117.104 0.013 1 378 40 40 GLY H H 8.068 0.011 1 379 40 40 GLY HA2 H 4.277 0.002 2 380 40 40 GLY HA3 H 3.736 0.006 2 381 40 40 GLY C C 174.808 0.000 1 382 40 40 GLY CA C 45.336 0.008 1 383 40 40 GLY N N 106.440 0.062 1 384 41 41 TRP H H 8.081 0.001 1 385 41 41 TRP HA H 4.315 0.005 1 386 41 41 TRP HB2 H 3.067 0.007 2 387 41 41 TRP HB3 H 2.870 0.006 2 388 41 41 TRP HD1 H 6.957 0.002 1 389 41 41 TRP HE3 H 7.401 0.001 1 390 41 41 TRP C C 174.465 0.000 1 391 41 41 TRP CA C 58.274 0.040 1 392 41 41 TRP CB C 27.994 0.071 1 393 41 41 TRP N N 122.773 0.048 1 394 42 42 PHE H H 8.665 0.007 1 395 42 42 PHE HA H 5.341 0.008 1 396 42 42 PHE HB2 H 2.570 0.017 2 397 42 42 PHE HB3 H 1.797 0.007 2 398 42 42 PHE HD1 H 6.757 0.006 3 399 42 42 PHE HE1 H 6.894 0.017 3 400 42 42 PHE C C 175.553 0.000 1 401 42 42 PHE CA C 52.264 0.028 1 402 42 42 PHE CB C 41.401 0.041 1 403 42 42 PHE N N 120.693 0.043 1 404 43 43 VAL H H 8.644 0.005 1 405 43 43 VAL HA H 4.656 0.006 1 406 43 43 VAL HB H 1.871 0.007 1 407 43 43 VAL HG1 H 0.741 0.006 2 408 43 43 VAL HG2 H 0.787 0.009 2 409 43 43 VAL C C 176.743 0.000 1 410 43 43 VAL CA C 60.952 0.023 1 411 43 43 VAL CB C 34.578 0.031 1 412 43 43 VAL CG1 C 22.572 0.030 2 413 43 43 VAL CG2 C 20.693 0.041 2 414 43 43 VAL N N 119.702 0.079 1 415 44 44 GLY H H 8.932 0.005 1 416 44 44 GLY HA2 H 4.665 0.008 2 417 44 44 GLY HA3 H 4.366 0.006 2 418 44 44 GLY C C 169.281 0.000 1 419 44 44 GLY CA C 46.949 0.040 1 420 44 44 GLY N N 113.197 0.034 1 421 45 45 THR H H 8.501 0.007 1 422 45 45 THR HA H 5.559 0.006 1 423 45 45 THR HB H 4.023 0.007 1 424 45 45 THR HG1 H 5.685 0.009 1 425 45 45 THR HG2 H 1.141 0.007 1 426 45 45 THR C C 175.202 0.000 1 427 45 45 THR CA C 60.470 0.028 1 428 45 45 THR CB C 71.148 0.029 1 429 45 45 THR CG2 C 21.241 0.040 1 430 45 45 THR N N 112.783 0.062 1 431 46 46 SER H H 8.637 0.007 1 432 46 46 SER HA H 4.544 0.008 1 433 46 46 SER HB2 H 4.136 0.011 2 434 46 46 SER HB3 H 3.907 0.010 2 435 46 46 SER C C 176.997 0.000 1 436 46 46 SER CA C 56.959 0.133 1 437 46 46 SER CB C 63.941 0.055 1 438 46 46 SER N N 120.544 0.044 1 439 47 47 ARG H H 9.086 0.008 1 440 47 47 ARG HA H 4.266 0.009 1 441 47 47 ARG HB2 H 1.912 0.011 2 442 47 47 ARG HG2 H 1.703 0.012 2 443 47 47 ARG HD2 H 3.199 0.007 2 444 47 47 ARG HD3 H 2.908 0.009 2 445 47 47 ARG C C 177.356 0.000 1 446 47 47 ARG CA C 59.508 0.136 1 447 47 47 ARG CB C 30.116 0.050 1 448 47 47 ARG CG C 28.613 0.189 1 449 47 47 ARG CD C 43.949 0.041 1 450 47 47 ARG N N 129.066 0.048 1 451 48 48 ARG H H 8.533 0.004 1 452 48 48 ARG HA H 4.273 0.005 1 453 48 48 ARG HB2 H 1.856 0.008 2 454 48 48 ARG HB3 H 1.618 0.008 2 455 48 48 ARG HG2 H 1.503 0.009 2 456 48 48 ARG HG3 H 1.430 0.018 2 457 48 48 ARG HD2 H 3.439 0.009 2 458 48 48 ARG HD3 H 3.154 0.007 2 459 48 48 ARG C C 177.895 0.000 1 460 48 48 ARG CA C 59.240 0.019 1 461 48 48 ARG CB C 30.911 0.098 1 462 48 48 ARG CG C 27.074 0.052 1 463 48 48 ARG CD C 42.231 0.033 1 464 48 48 ARG N N 118.892 0.031 1 465 49 49 THR H H 7.809 0.002 1 466 49 49 THR HA H 4.375 0.003 1 467 49 49 THR HB H 4.494 0.007 1 468 49 49 THR HG1 H 5.788 0.004 1 469 49 49 THR HG2 H 1.199 0.007 1 470 49 49 THR C C 176.037 0.000 1 471 49 49 THR CA C 61.513 0.053 1 472 49 49 THR CB C 70.686 0.039 1 473 49 49 THR CG2 C 21.337 0.092 1 474 49 49 THR N N 105.127 0.027 1 475 50 50 LYS H H 8.037 0.004 1 476 50 50 LYS HA H 4.096 0.004 1 477 50 50 LYS HB2 H 2.257 0.003 2 478 50 50 LYS HB3 H 2.113 0.008 2 479 50 50 LYS HG2 H 1.441 0.005 2 480 50 50 LYS HG3 H 1.365 0.006 2 481 50 50 LYS HD2 H 1.684 0.008 2 482 50 50 LYS HE2 H 3.041 0.007 2 483 50 50 LYS C C 175.503 0.000 1 484 50 50 LYS CA C 57.925 0.027 1 485 50 50 LYS CB C 29.210 0.044 1 486 50 50 LYS CG C 25.304 0.050 1 487 50 50 LYS CD C 28.906 0.183 1 488 50 50 LYS CE C 42.504 0.051 1 489 50 50 LYS N N 115.682 0.045 1 490 51 51 GLN H H 7.763 0.008 1 491 51 51 GLN HA H 4.445 0.013 1 492 51 51 GLN HB2 H 2.188 0.007 2 493 51 51 GLN HB3 H 1.922 0.006 2 494 51 51 GLN HG2 H 2.475 0.008 2 495 51 51 GLN HG3 H 2.438 0.012 2 496 51 51 GLN HE21 H 7.562 0.000 2 497 51 51 GLN HE22 H 7.001 0.000 2 498 51 51 GLN C C 173.051 0.000 1 499 51 51 GLN CA C 55.634 0.031 1 500 51 51 GLN CB C 29.853 0.042 1 501 51 51 GLN CG C 34.149 0.050 1 502 51 51 GLN N N 118.240 0.057 1 503 51 51 GLN NE2 N 113.307 0.002 1 504 52 52 PHE H H 8.566 0.007 1 505 52 52 PHE HA H 5.695 0.004 1 506 52 52 PHE HB2 H 3.106 0.004 2 507 52 52 PHE HB3 H 2.949 0.008 2 508 52 52 PHE HD1 H 7.253 0.004 3 509 52 52 PHE C C 175.869 0.000 1 510 52 52 PHE CA C 55.531 0.036 1 511 52 52 PHE CB C 43.175 0.027 1 512 52 52 PHE N N 122.141 0.036 1 513 53 53 GLY H H 8.561 0.005 1 514 53 53 GLY HA2 H 4.022 0.012 2 515 53 53 GLY HA3 H 3.943 0.014 2 516 53 53 GLY C C 170.867 0.000 1 517 53 53 GLY CA C 45.757 0.038 1 518 53 53 GLY N N 112.949 0.045 1 519 54 54 THR H H 8.493 0.005 1 520 54 54 THR HA H 5.973 0.006 1 521 54 54 THR HB H 4.096 0.004 1 522 54 54 THR HG1 H 5.297 0.007 1 523 54 54 THR HG2 H 1.189 0.005 1 524 54 54 THR C C 173.257 0.000 1 525 54 54 THR CA C 58.605 0.021 1 526 54 54 THR CB C 71.662 0.053 1 527 54 54 THR CG2 C 20.772 0.065 1 528 54 54 THR N N 112.887 0.022 1 529 55 55 PHE H H 8.254 0.006 1 530 55 55 PHE HA H 4.642 0.009 1 531 55 55 PHE HB2 H 3.215 0.007 2 532 55 55 PHE HB3 H 2.169 0.008 2 533 55 55 PHE HD1 H 6.777 0.006 3 534 55 55 PHE HE1 H 7.376 0.000 3 535 55 55 PHE CA C 55.409 0.021 1 536 55 55 PHE CB C 36.711 0.056 1 537 55 55 PHE N N 120.587 0.043 1 538 56 56 PRO HA H 2.804 0.005 1 539 56 56 PRO HB2 H 1.434 0.004 2 540 56 56 PRO HB3 H 1.141 0.009 2 541 56 56 PRO HG2 H 0.746 0.006 2 542 56 56 PRO HG3 H 0.177 0.006 2 543 56 56 PRO HD2 H 1.853 0.012 2 544 56 56 PRO HD3 H 1.796 0.006 2 545 56 56 PRO C C 178.203 0.000 1 546 56 56 PRO CA C 62.073 0.071 1 547 56 56 PRO CB C 30.616 0.086 1 548 56 56 PRO CG C 27.157 0.045 1 549 56 56 PRO CD C 49.043 0.028 1 550 57 57 GLY H H 7.812 0.007 1 551 57 57 GLY HA2 H 2.438 0.006 2 552 57 57 GLY HA3 H 2.329 0.005 2 553 57 57 GLY C C 174.153 0.000 1 554 57 57 GLY CA C 45.295 0.024 1 555 57 57 GLY N N 112.103 0.039 1 556 58 58 ASN H H 8.024 0.005 1 557 58 58 ASN HA H 4.602 0.007 1 558 58 58 ASN HB2 H 2.900 0.003 2 559 58 58 ASN HB3 H 2.652 0.005 2 560 58 58 ASN C C 175.621 0.000 1 561 58 58 ASN CA C 53.590 0.000 1 562 58 58 ASN CB C 36.235 0.027 1 563 58 58 ASN N N 113.060 0.075 1 564 59 59 TYR H H 7.782 0.006 1 565 59 59 TYR HA H 4.477 0.004 1 566 59 59 TYR HB2 H 3.208 0.007 2 567 59 59 TYR HB3 H 3.089 0.005 2 568 59 59 TYR HD2 H 7.037 0.007 3 569 59 59 TYR HE2 H 6.770 0.006 3 570 59 59 TYR C C 175.251 0.000 1 571 59 59 TYR CA C 59.528 0.056 1 572 59 59 TYR CB C 38.319 0.043 1 573 59 59 TYR N N 118.964 0.063 1 574 60 60 VAL H H 7.512 0.007 1 575 60 60 VAL HA H 5.509 0.005 1 576 60 60 VAL HB H 2.212 0.007 1 577 60 60 VAL HG1 H 0.627 0.010 2 578 60 60 VAL HG2 H 0.965 0.007 2 579 60 60 VAL C C 173.950 0.000 1 580 60 60 VAL CA C 58.301 0.013 1 581 60 60 VAL CB C 36.827 0.056 1 582 60 60 VAL CG1 C 21.135 0.035 2 583 60 60 VAL CG2 C 20.830 0.039 2 584 60 60 VAL N N 108.904 0.039 1 585 61 61 LYS H H 8.980 0.007 1 586 61 61 LYS HA H 5.267 0.009 1 587 61 61 LYS HB2 H 1.919 0.013 2 588 61 61 LYS HB3 H 1.786 0.009 2 589 61 61 LYS HG2 H 1.424 0.008 2 590 61 61 LYS HG3 H 1.361 0.011 2 591 61 61 LYS HD2 H 1.669 0.010 2 592 61 61 LYS HE2 H 2.869 0.000 2 593 61 61 LYS HE3 H 3.756 0.000 2 594 61 61 LYS CA C 52.637 0.054 1 595 61 61 LYS CB C 34.793 0.042 1 596 61 61 LYS N N 118.497 0.060 1 597 62 62 PRO HA H 3.619 0.025 1 598 62 62 PRO HB2 H 1.727 0.009 2 599 62 62 PRO HB3 H 1.398 0.014 2 600 62 62 PRO HG2 H 2.043 0.015 2 601 62 62 PRO HG3 H 1.959 0.008 2 602 62 62 PRO HD2 H 3.926 0.009 2 603 62 62 PRO HD3 H 3.772 0.007 2 604 62 62 PRO C C 176.069 0.000 1 605 62 62 PRO CA C 63.271 0.082 1 606 62 62 PRO CB C 31.976 0.046 1 607 62 62 PRO CG C 27.548 0.063 1 608 62 62 PRO CD C 50.736 0.024 1 609 63 63 LEU H H 7.961 0.010 1 610 63 63 LEU HA H 4.240 0.009 1 611 63 63 LEU HB2 H 1.312 0.013 2 612 63 63 LEU HB3 H 1.187 0.012 2 613 63 63 LEU HG H 1.269 0.018 1 614 63 63 LEU HD1 H 0.784 0.007 2 615 63 63 LEU C C 176.177 0.000 1 616 63 63 LEU CA C 54.882 0.090 1 617 63 63 LEU CB C 42.964 0.041 1 618 63 63 LEU CG C 27.033 0.025 1 619 63 63 LEU CD1 C 24.450 0.058 2 620 63 63 LEU N N 122.887 0.063 1 621 64 64 TYR H H 8.085 0.006 1 622 64 64 TYR HA H 4.552 0.009 1 623 64 64 TYR HB2 H 2.953 0.017 2 624 64 64 TYR HB3 H 2.891 0.007 2 625 64 64 TYR HD1 H 7.036 0.002 3 626 64 64 TYR HE1 H 6.731 0.005 3 627 64 64 TYR C C 175.025 0.000 1 628 64 64 TYR CB C 38.767 0.030 1 629 64 64 TYR N N 120.687 0.058 1 630 65 65 LEU H H 7.996 0.006 1 631 65 65 LEU HA H 4.297 0.002 1 632 65 65 LEU HB2 H 1.474 0.003 2 633 65 65 LEU HB3 H 1.317 0.000 2 634 65 65 LEU HD1 H 0.816 0.000 2 635 65 65 LEU C C 176.648 0.000 1 636 65 65 LEU CB C 42.801 0.021 1 637 65 65 LEU N N 123.853 0.034 1 stop_ save_