data_50552 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; structure of SRSF1 RRM1 bound to RNA (AACAAA) ; _BMRB_accession_number 50552 _BMRB_flat_file_name bmr50552.str _Entry_type original _Submission_date 2020-11-09 _Accession_date 2020-11-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Clery Antoine . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 483 "13C chemical shifts" 213 "15N chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-12-10 original BMRB . stop_ _Original_release_date 2020-11-09 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of SRSF1 RRM1 bound to RNA reveals an unexpected bimodal mode of interaction and explains its involvement in SMN1 exon7 splicing ; _Citation_status 'in press' _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 Clery Antoine . . stop_ _Journal_abbreviation 'Nature Communications' _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_1 _Saveframe_category molecular_system _Mol_system_name 'SRSF1 bound to RNA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label subunit1 $entity_1 subunit2 $entity_2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function ; The human prototypical SR protein SRSF1 is an oncoprotein that contains two RRMs and plays a pivotal role in RNA metabolism, especially in splicing regulation ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 6 _Mol_residue_sequence ; AACAAA ; loop_ _Residue_seq_code _Residue_label 1 A 2 A 3 C 4 A 5 A 6 A stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function ; The human prototypical SR protein SRSF1 is an oncoprotein that contains two RRMs and plays a pivotal role in RNA metabolism, especially in splicing regulation ; stop_ _Details . _Residue_count 84 _Mol_residue_sequence ; VIRGPAGNNDCRIYVGNLPP DIRTKDIEDVFSKYGAIRDI DLKNRRGGPPFAFVEFEDPR DAEDAVSGRDGYDYDGYRLR VEFP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 6 VAL 2 7 ILE 3 8 ARG 4 9 GLY 5 10 PRO 6 11 ALA 7 12 GLY 8 13 ASN 9 14 ASN 10 15 ASP 11 16 CYS 12 17 ARG 13 18 ILE 14 19 TYR 15 20 VAL 16 21 GLY 17 22 ASN 18 23 LEU 19 24 PRO 20 25 PRO 21 26 ASP 22 27 ILE 23 28 ARG 24 29 THR 25 30 LYS 26 31 ASP 27 32 ILE 28 33 GLU 29 34 ASP 30 35 VAL 31 36 PHE 32 37 SER 33 38 LYS 34 39 TYR 35 40 GLY 36 41 ALA 37 42 ILE 38 43 ARG 39 44 ASP 40 45 ILE 41 46 ASP 42 47 LEU 43 48 LYS 44 49 ASN 45 50 ARG 46 51 ARG 47 52 GLY 48 53 GLY 49 54 PRO 50 55 PRO 51 56 PHE 52 57 ALA 53 58 PHE 54 59 VAL 55 60 GLU 56 61 PHE 57 62 GLU 58 63 ASP 59 64 PRO 60 65 ARG 61 66 ASP 62 67 ALA 63 68 GLU 64 69 ASP 65 70 ALA 66 71 VAL 67 72 SER 68 73 GLY 69 74 ARG 70 75 ASP 71 76 GLY 72 77 TYR 73 78 ASP 74 79 TYR 75 80 ASP 76 81 GLY 77 82 TYR 78 83 ARG 79 84 LEU 80 85 ARG 81 86 VAL 82 87 GLU 83 88 PHE 84 89 PRO 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 PDB 6HPJ . . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Details $entity_1 'obtained from a vendor' . . . . plasmid . 'ordered to dharmacon' $entity_2 'recombinant technology' . . . . plasmid pET24 . 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 $entity_1 0.5 mM 'natural abundance' $entity_2 0.5 mM '[U-100% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' $entity_2 0.5 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER _Version 12 loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Task 'structure solution' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Task collection stop_ _Details . save_ save_software_4 _Saveframe_category software _Name SPARKY _Version . loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 700 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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' 120 . mM pH 7 . pH pressure 1 . atm temperature 313 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 carbon' ppm 0 external indirect . . . 1 DSS H 1 'methyl protons' ppm 0 external indirect . . . 1 DSS N 15 nitrogen ppm 0 external indirect . . . 1 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name subunit1 _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 A H1' H 5.992 0.002 . 2 1 1 A H2 H 8.090 0.003 . 3 1 1 A H2' H 4.830 0.006 . 4 1 1 A H3' H 4.764 0.002 . 5 1 1 A H4' H 4.427 0.004 . 6 1 1 A H5' H 3.822 0.003 . 7 1 1 A H8 H 8.303 0.001 . 8 2 2 A H1' H 6.036 0.002 . 9 2 2 A H2 H 8.160 0.001 . 10 2 2 A H2' H 4.840 0.001 . 11 2 2 A H3' H 4.571 0.000 . 12 2 2 A H4' H 4.426 0.000 . 13 2 2 A H8 H 8.388 0.002 . 14 3 3 C H1' H 6.037 0.002 . 15 3 3 C H2' H 4.241 0.000 . 16 3 3 C H4' H 4.678 0.000 . 17 3 3 C H5 H 5.335 0.075 . 18 3 3 C H5' H 4.297 0.000 . 19 3 3 C H5'' H 4.297 0.000 . 20 3 3 C H6 H 7.374 0.001 . 21 4 4 A H1' H 6.011 0.002 . 22 4 4 A H2 H 8.025 0.002 . 23 4 4 A H2' H 4.726 0.060 . 24 4 4 A H3' H 4.800 0.002 . 25 4 4 A H8 H 8.416 0.003 . 26 5 5 A H1' H 5.980 0.004 . 27 5 5 A H2 H 8.078 0.037 . 28 5 5 A H2' H 4.708 0.000 . 29 5 5 A H3' H 4.606 0.072 . 30 5 5 A H8 H 8.303 0.000 . 31 6 6 A H1' H 6.053 0.003 . 32 6 6 A H2 H 8.180 0.001 . 33 6 6 A H2' H 4.616 0.001 . 34 6 6 A H3' H 4.535 0.000 . 35 6 6 A H4' H 4.406 0.000 . 36 6 6 A H8 H 8.332 0.000 . stop_ save_ save_assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name subunit2 _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 7 2 ILE H H 8.302 0.001 . 2 7 2 ILE HA H 4.193 0.020 . 3 7 2 ILE HB H 1.862 0.003 . 4 7 2 ILE HG12 H 1.184 0.007 . 5 7 2 ILE HG13 H 1.492 0.017 . 6 7 2 ILE HG2 H 0.882 0.007 . 7 7 2 ILE HD1 H 0.858 0.022 . 8 7 2 ILE CA C 60.904 0.003 . 9 7 2 ILE CB C 38.473 0.010 . 10 7 2 ILE CG1 C 27.346 0.008 . 11 7 2 ILE CG2 C 17.549 0.002 . 12 7 2 ILE CD1 C 12.732 0.025 . 13 7 2 ILE N N 125.689 0.067 . 14 8 3 ARG H H 8.415 0.001 . 15 8 3 ARG HA H 4.422 0.006 . 16 8 3 ARG HB2 H 1.809 0.054 . 17 8 3 ARG HB3 H 1.855 0.050 . 18 8 3 ARG HG2 H 1.681 0.010 . 19 8 3 ARG HG3 H 1.681 0.010 . 20 8 3 ARG HD2 H 3.202 0.036 . 21 8 3 ARG HD3 H 3.202 0.036 . 22 8 3 ARG CB C 31.099 0.040 . 23 8 3 ARG N N 126.038 0.056 . 24 9 4 GLY H H 8.306 0.000 . 25 9 4 GLY HA2 H 4.012 0.005 . 26 9 4 GLY HA3 H 4.089 0.001 . 27 9 4 GLY N N 109.502 0.000 . 28 10 5 PRO HG2 H 1.987 0.027 . 29 10 5 PRO HG3 H 1.987 0.027 . 30 10 5 PRO HD2 H 3.543 0.009 . 31 10 5 PRO HD3 H 3.595 0.017 . 32 10 5 PRO CD C 49.886 0.057 . 33 11 6 ALA H H 8.481 0.003 . 34 11 6 ALA HA H 4.327 0.012 . 35 11 6 ALA HB H 1.417 0.008 . 36 11 6 ALA CA C 52.701 0.000 . 37 11 6 ALA CB C 19.195 0.024 . 38 11 6 ALA N N 123.883 0.000 . 39 12 7 GLY H H 8.323 0.000 . 40 12 7 GLY HA2 H 4.036 0.006 . 41 12 7 GLY HA3 H 4.036 0.006 . 42 12 7 GLY N N 107.519 0.000 . 43 13 8 ASN HB2 H 2.745 0.000 . 44 13 8 ASN HB3 H 2.844 0.000 . 45 13 8 ASN HD21 H 7.608 0.001 . 46 13 8 ASN HD22 H 6.889 0.001 . 47 13 8 ASN ND2 N 113.181 0.053 . 48 14 9 ASN HB2 H 2.760 0.000 . 49 14 9 ASN HB3 H 2.868 0.000 . 50 14 9 ASN HD21 H 7.519 0.000 . 51 14 9 ASN HD22 H 6.983 0.000 . 52 14 9 ASN ND2 N 113.097 0.007 . 53 15 10 ASP H H 8.388 0.035 . 54 15 10 ASP HA H 4.691 0.012 . 55 15 10 ASP HB2 H 2.717 0.018 . 56 15 10 ASP HB3 H 2.845 0.010 . 57 15 10 ASP CB C 41.078 0.037 . 58 15 10 ASP N N 120.236 0.009 . 59 16 11 CYS H H 8.360 0.016 . 60 16 11 CYS HA H 4.548 0.000 . 61 16 11 CYS HB2 H 3.120 0.008 . 62 16 11 CYS HB3 H 3.534 0.005 . 63 16 11 CYS CB C 29.441 0.005 . 64 16 11 CYS N N 115.571 0.004 . 65 17 12 ARG H H 7.750 0.003 . 66 17 12 ARG HA H 5.401 0.013 . 67 17 12 ARG HB2 H 1.774 0.018 . 68 17 12 ARG HB3 H 1.951 0.010 . 69 17 12 ARG HG2 H 1.563 0.007 . 70 17 12 ARG HG3 H 1.563 0.007 . 71 17 12 ARG HD2 H 3.149 0.000 . 72 17 12 ARG HD3 H 3.180 0.000 . 73 17 12 ARG CA C 55.343 0.000 . 74 17 12 ARG CB C 33.377 0.065 . 75 17 12 ARG CG C 28.439 0.000 . 76 17 12 ARG N N 121.968 0.003 . 77 18 13 ILE H H 9.053 0.024 . 78 18 13 ILE HA H 4.874 0.006 . 79 18 13 ILE HB H 1.560 0.030 . 80 18 13 ILE HG12 H 1.168 0.015 . 81 18 13 ILE HG13 H 1.168 0.015 . 82 18 13 ILE HG2 H 0.534 0.024 . 83 18 13 ILE HD1 H 0.336 0.016 . 84 18 13 ILE CA C 59.451 0.021 . 85 18 13 ILE CB C 40.618 0.009 . 86 18 13 ILE CG1 C 27.355 0.000 . 87 18 13 ILE CG2 C 18.798 0.012 . 88 18 13 ILE CD1 C 14.599 0.006 . 89 18 13 ILE N N 116.071 0.007 . 90 19 14 TYR H H 9.115 0.001 . 91 19 14 TYR HA H 4.842 0.039 . 92 19 14 TYR HB2 H 2.671 0.012 . 93 19 14 TYR HB3 H 2.785 0.076 . 94 19 14 TYR HD1 H 6.465 0.067 . 95 19 14 TYR HD2 H 6.465 0.067 . 96 19 14 TYR HE1 H 6.135 0.009 . 97 19 14 TYR HE2 H 6.135 0.009 . 98 19 14 TYR CD1 C 132.862 0.007 . 99 19 14 TYR CE1 C 117.949 0.000 . 100 19 14 TYR N N 123.883 0.037 . 101 20 15 VAL H H 8.347 0.029 . 102 20 15 VAL HA H 4.767 0.033 . 103 20 15 VAL HB H 1.750 0.012 . 104 20 15 VAL HG1 H 0.618 0.003 . 105 20 15 VAL HG2 H 0.928 0.011 . 106 20 15 VAL CB C 33.580 0.007 . 107 20 15 VAL CG1 C 21.815 0.001 . 108 20 15 VAL CG2 C 21.868 0.000 . 109 20 15 VAL N N 126.438 0.006 . 110 21 16 GLY H H 9.486 0.014 . 111 21 16 GLY HA2 H 3.685 0.011 . 112 21 16 GLY HA3 H 4.670 0.004 . 113 21 16 GLY CA C 43.208 0.019 . 114 21 16 GLY N N 113.431 0.004 . 115 22 17 ASN H H 9.082 0.009 . 116 22 17 ASN HA H 4.280 0.019 . 117 22 17 ASN HB2 H 2.456 0.002 . 118 22 17 ASN HB3 H 3.973 0.003 . 119 22 17 ASN HD21 H 6.793 0.000 . 120 22 17 ASN HD22 H 8.221 0.000 . 121 22 17 ASN CA C 53.961 0.014 . 122 22 17 ASN CB C 38.455 0.013 . 123 22 17 ASN N N 116.044 0.002 . 124 22 17 ASN ND2 N 111.706 0.009 . 125 23 18 LEU H H 6.644 0.001 . 126 23 18 LEU HA H 4.117 0.005 . 127 23 18 LEU HB2 H 1.085 0.002 . 128 23 18 LEU HB3 H 1.327 0.004 . 129 23 18 LEU HD1 H 0.736 0.004 . 130 23 18 LEU HD2 H 0.531 0.000 . 131 23 18 LEU CA C 52.865 0.000 . 132 23 18 LEU CB C 41.930 0.030 . 133 23 18 LEU CD1 C 23.635 0.000 . 134 23 18 LEU CD2 C 26.386 0.000 . 135 23 18 LEU N N 111.963 0.004 . 136 24 19 PRO HG2 H 1.800 0.000 . 137 24 19 PRO HG3 H 1.946 0.000 . 138 24 19 PRO HD2 H 3.188 0.000 . 139 24 19 PRO HD3 H 3.432 0.000 . 140 24 19 PRO CD C 49.347 0.004 . 141 25 20 PRO HA H 4.024 0.000 . 142 25 20 PRO HB2 H 2.320 0.000 . 143 25 20 PRO HB3 H 2.320 0.000 . 144 25 20 PRO HG2 H 2.055 0.000 . 145 25 20 PRO HG3 H 2.055 0.000 . 146 25 20 PRO HD2 H 3.503 0.004 . 147 25 20 PRO HD3 H 3.503 0.004 . 148 25 20 PRO CA C 64.562 0.000 . 149 25 20 PRO CB C 32.088 0.000 . 150 25 20 PRO CG C 27.696 0.000 . 151 25 20 PRO CD C 50.733 0.000 . 152 26 21 ASP H H 8.156 0.004 . 153 26 21 ASP HA H 4.666 0.006 . 154 26 21 ASP HB2 H 2.713 0.001 . 155 26 21 ASP HB3 H 2.798 0.004 . 156 26 21 ASP CB C 39.880 0.059 . 157 26 21 ASP N N 115.132 0.001 . 158 27 22 ILE H H 7.167 0.005 . 159 27 22 ILE HA H 4.103 0.004 . 160 27 22 ILE HB H 1.933 0.006 . 161 27 22 ILE HG12 H 1.248 0.004 . 162 27 22 ILE HG13 H 1.734 0.009 . 163 27 22 ILE HG2 H 0.778 0.002 . 164 27 22 ILE HD1 H 0.837 0.001 . 165 27 22 ILE CA C 59.673 0.003 . 166 27 22 ILE CB C 39.333 0.013 . 167 27 22 ILE CG1 C 29.200 0.032 . 168 27 22 ILE CG2 C 19.873 0.006 . 169 27 22 ILE CD1 C 15.793 0.005 . 170 27 22 ILE N N 120.426 0.002 . 171 28 23 ARG H H 8.451 0.005 . 172 28 23 ARG HA H 4.857 0.001 . 173 28 23 ARG HB2 H 1.735 0.000 . 174 28 23 ARG HB3 H 1.735 0.000 . 175 28 23 ARG HG2 H 1.821 0.001 . 176 28 23 ARG HG3 H 1.821 0.001 . 177 28 23 ARG HD2 H 3.365 0.000 . 178 28 23 ARG HD3 H 3.365 0.000 . 179 28 23 ARG CA C 53.668 0.000 . 180 28 23 ARG CB C 29.181 0.000 . 181 28 23 ARG CG C 26.405 0.000 . 182 28 23 ARG CD C 43.470 0.000 . 183 28 23 ARG N N 123.540 0.000 . 184 29 24 THR H H 7.053 0.000 . 185 29 24 THR HA H 4.172 0.009 . 186 29 24 THR HB H 3.653 0.004 . 187 29 24 THR HG2 H 1.277 0.011 . 188 29 24 THR CA C 67.907 0.000 . 189 29 24 THR CB C 67.948 0.000 . 190 29 24 THR CG2 C 23.184 0.000 . 191 29 24 THR N N 117.011 0.011 . 192 30 25 LYS H H 8.206 0.025 . 193 30 25 LYS HA H 4.157 0.007 . 194 30 25 LYS HB2 H 1.665 0.000 . 195 30 25 LYS HB3 H 1.925 0.005 . 196 30 25 LYS HG2 H 1.492 0.006 . 197 30 25 LYS HG3 H 1.492 0.006 . 198 30 25 LYS HD2 H 1.659 0.008 . 199 30 25 LYS HD3 H 1.659 0.008 . 200 30 25 LYS HE2 H 3.024 0.010 . 201 30 25 LYS HE3 H 3.024 0.010 . 202 30 25 LYS CA C 58.685 0.000 . 203 30 25 LYS CB C 32.225 0.048 . 204 30 25 LYS CG C 24.458 0.065 . 205 30 25 LYS CD C 28.659 0.005 . 206 30 25 LYS CE C 42.999 0.000 . 207 30 25 LYS N N 119.352 0.006 . 208 31 26 ASP H H 7.053 0.001 . 209 31 26 ASP HA H 4.477 0.004 . 210 31 26 ASP HB2 H 3.029 0.004 . 211 31 26 ASP HB3 H 3.155 0.001 . 212 31 26 ASP CA C 57.402 0.000 . 213 31 26 ASP CB C 41.728 0.013 . 214 31 26 ASP N N 117.024 0.001 . 215 32 27 ILE H H 7.281 0.001 . 216 32 27 ILE HA H 3.568 0.011 . 217 32 27 ILE HB H 2.169 0.003 . 218 32 27 ILE HG12 H 0.826 0.000 . 219 32 27 ILE HG13 H 0.826 0.000 . 220 32 27 ILE HG2 H 0.835 0.003 . 221 32 27 ILE HG2 H 1.730 0.005 . 222 32 27 ILE HD1 H 0.641 0.001 . 223 32 27 ILE CA C 64.881 0.000 . 224 32 27 ILE CB C 37.143 0.000 . 225 32 27 ILE CG1 C 18.719 0.000 . 226 32 27 ILE CG2 C 28.803 0.013 . 227 32 27 ILE CD1 C 14.093 0.000 . 228 32 27 ILE N N 118.225 0.001 . 229 33 28 GLU H H 8.246 0.003 . 230 33 28 GLU HA H 3.721 0.003 . 231 33 28 GLU HB2 H 2.130 0.000 . 232 33 28 GLU HB3 H 2.254 0.000 . 233 33 28 GLU HG2 H 2.243 0.010 . 234 33 28 GLU HG3 H 2.243 0.010 . 235 33 28 GLU CA C 60.594 0.000 . 236 33 28 GLU CB C 29.624 0.007 . 237 33 28 GLU CG C 36.826 0.000 . 238 33 28 GLU N N 121.345 0.001 . 239 34 29 ASP H H 8.139 0.002 . 240 34 29 ASP HA H 4.468 0.010 . 241 34 29 ASP HB2 H 2.785 0.003 . 242 34 29 ASP HB3 H 3.001 0.003 . 243 34 29 ASP CA C 57.544 0.080 . 244 34 29 ASP CB C 40.551 0.051 . 245 34 29 ASP N N 118.759 0.004 . 246 35 30 VAL H H 7.717 0.002 . 247 35 30 VAL HA H 3.747 0.001 . 248 35 30 VAL HB H 1.931 0.003 . 249 35 30 VAL HG1 H 0.003 0.001 . 250 35 30 VAL HG2 H 0.873 0.003 . 251 35 30 VAL CA C 65.412 0.011 . 252 35 30 VAL CB C 32.318 0.023 . 253 35 30 VAL CG1 C 21.323 0.011 . 254 35 30 VAL CG2 C 23.093 0.007 . 255 35 30 VAL N N 118.586 0.017 . 256 36 31 PHE H H 7.932 0.002 . 257 36 31 PHE HA H 4.883 0.002 . 258 36 31 PHE HB2 H 2.797 0.009 . 259 36 31 PHE HB3 H 3.664 0.007 . 260 36 31 PHE HD1 H 7.620 0.004 . 261 36 31 PHE HD2 H 7.620 0.004 . 262 36 31 PHE HE1 H 7.147 0.015 . 263 36 31 PHE HE2 H 7.147 0.015 . 264 36 31 PHE HZ H 7.136 0.000 . 265 36 31 PHE CA C 61.223 0.012 . 266 36 31 PHE CB C 40.984 0.060 . 267 36 31 PHE CD1 C 131.928 0.006 . 268 36 31 PHE CE1 C 128.814 0.015 . 269 36 31 PHE N N 115.279 0.009 . 270 37 32 SER H H 8.822 0.002 . 271 37 32 SER HA H 4.556 0.008 . 272 37 32 SER HB2 H 4.168 0.033 . 273 37 32 SER HB3 H 4.212 0.002 . 274 37 32 SER CA C 61.720 0.000 . 275 37 32 SER CB C 62.891 0.008 . 276 37 32 SER N N 117.578 0.001 . 277 38 33 LYS H H 7.694 0.001 . 278 38 33 LYS HA H 4.046 0.002 . 279 38 33 LYS HB2 H 1.323 0.002 . 280 38 33 LYS HB3 H 1.545 0.001 . 281 38 33 LYS HG2 H 0.505 0.002 . 282 38 33 LYS HG3 H 0.900 0.000 . 283 38 33 LYS HD2 H 1.357 0.017 . 284 38 33 LYS HD3 H 1.357 0.017 . 285 38 33 LYS HE2 H 2.738 0.002 . 286 38 33 LYS HE3 H 2.738 0.002 . 287 38 33 LYS CA C 57.660 0.004 . 288 38 33 LYS CB C 31.418 0.011 . 289 38 33 LYS CG C 23.437 0.010 . 290 38 33 LYS CD C 28.827 0.025 . 291 38 33 LYS CE C 41.920 0.012 . 292 38 33 LYS N N 119.030 0.001 . 293 39 34 TYR H H 7.675 0.010 . 294 39 34 TYR HA H 4.267 0.010 . 295 39 34 TYR HB2 H 2.886 0.010 . 296 39 34 TYR HB3 H 3.258 0.003 . 297 39 34 TYR HD1 H 7.416 0.001 . 298 39 34 TYR HD2 H 7.416 0.001 . 299 39 34 TYR HE1 H 6.662 0.003 . 300 39 34 TYR HE2 H 6.662 0.003 . 301 39 34 TYR CA C 60.236 0.016 . 302 39 34 TYR CB C 38.481 0.030 . 303 39 34 TYR CD1 C 132.878 0.008 . 304 39 34 TYR CE1 C 118.471 0.037 . 305 39 34 TYR N N 116.995 0.003 . 306 40 35 GLY H H 7.305 0.003 . 307 40 35 GLY HA2 H 3.816 0.003 . 308 40 35 GLY HA3 H 4.846 0.008 . 309 40 35 GLY CA C 44.496 0.010 . 310 40 35 GLY N N 103.809 0.000 . 311 41 36 ALA H H 8.156 0.006 . 312 41 36 ALA HA H 4.312 0.004 . 313 41 36 ALA HB H 1.421 0.003 . 314 41 36 ALA CA C 53.194 0.015 . 315 41 36 ALA CB C 19.173 0.000 . 316 41 36 ALA N N 119.737 0.000 . 317 42 37 ILE H H 8.480 0.003 . 318 42 37 ILE HA H 3.888 0.005 . 319 42 37 ILE HB H 1.604 0.004 . 320 42 37 ILE HG12 H 1.747 0.009 . 321 42 37 ILE HG13 H 0.052 0.001 . 322 42 37 ILE HG2 H 0.512 0.004 . 323 42 37 ILE HD1 H 0.644 0.003 . 324 42 37 ILE CA C 61.265 0.008 . 325 42 37 ILE CB C 40.259 0.018 . 326 42 37 ILE CG1 C 28.264 0.028 . 327 42 37 ILE CG2 C 18.049 0.006 . 328 42 37 ILE CD1 C 14.161 0.034 . 329 42 37 ILE N N 123.876 0.009 . 330 43 38 ARG H H 9.252 0.009 . 331 43 38 ARG HA H 4.365 0.006 . 332 43 38 ARG HB2 H 1.524 0.000 . 333 43 38 ARG HB3 H 1.524 0.000 . 334 43 38 ARG HG2 H 1.520 0.004 . 335 43 38 ARG HG3 H 1.520 0.004 . 336 43 38 ARG HD2 H 3.187 0.000 . 337 43 38 ARG HD3 H 3.187 0.000 . 338 43 38 ARG CA C 56.975 0.003 . 339 43 38 ARG CB C 32.193 0.002 . 340 43 38 ARG CG C 27.129 0.003 . 341 43 38 ARG CD C 43.428 0.000 . 342 43 38 ARG N N 127.968 0.001 . 343 44 39 ASP H H 7.584 0.057 . 344 44 39 ASP HA H 4.734 0.084 . 345 44 39 ASP HB2 H 2.337 0.014 . 346 44 39 ASP HB3 H 2.650 0.010 . 347 44 39 ASP CB C 43.200 0.010 . 348 44 39 ASP N N 116.244 0.005 . 349 45 40 ILE H H 7.906 0.014 . 350 45 40 ILE HA H 4.410 0.010 . 351 45 40 ILE HB H 1.629 0.009 . 352 45 40 ILE HG12 H 1.288 0.000 . 353 45 40 ILE HG13 H 1.288 0.000 . 354 45 40 ILE HG2 H 0.706 0.002 . 355 45 40 ILE HD1 H 0.801 0.044 . 356 45 40 ILE CA C 61.566 0.000 . 357 45 40 ILE CB C 41.146 0.004 . 358 45 40 ILE CG1 C 23.192 0.013 . 359 45 40 ILE CG2 C 17.587 0.003 . 360 45 40 ILE CD1 C 14.266 0.009 . 361 45 40 ILE N N 122.400 0.005 . 362 46 41 ASP H H 8.949 0.003 . 363 46 41 ASP HA H 4.922 0.004 . 364 46 41 ASP HB2 H 2.633 0.009 . 365 46 41 ASP HB3 H 3.053 0.024 . 366 46 41 ASP CA C 52.373 0.082 . 367 46 41 ASP CB C 42.543 0.008 . 368 46 41 ASP N N 128.958 0.002 . 369 47 42 LEU H H 8.263 0.010 . 370 47 42 LEU HA H 4.337 0.006 . 371 47 42 LEU HB2 H 1.849 0.004 . 372 47 42 LEU HB3 H 1.849 0.004 . 373 47 42 LEU HG H 0.722 0.008 . 374 47 42 LEU HD1 H 0.573 0.012 . 375 47 42 LEU HD2 H 0.733 0.000 . 376 47 42 LEU CA C 54.756 0.028 . 377 47 42 LEU CB C 43.982 0.030 . 378 47 42 LEU CD1 C 23.529 0.004 . 379 47 42 LEU CD2 C 26.423 0.003 . 380 47 42 LEU N N 126.169 0.010 . 381 48 43 LYS H H 8.994 0.009 . 382 48 43 LYS HA H 4.433 0.004 . 383 48 43 LYS HB2 H 0.546 0.014 . 384 48 43 LYS HB3 H 1.074 0.005 . 385 48 43 LYS HG2 H 1.068 0.000 . 386 48 43 LYS HG3 H 1.205 0.028 . 387 48 43 LYS HD2 H 1.515 0.028 . 388 48 43 LYS HD3 H 1.515 0.028 . 389 48 43 LYS HE2 H 3.033 0.000 . 390 48 43 LYS HE3 H 3.142 0.000 . 391 48 43 LYS CA C 54.188 0.033 . 392 48 43 LYS CB C 31.671 0.004 . 393 48 43 LYS CG C 24.599 0.007 . 394 48 43 LYS CD C 28.589 0.000 . 395 48 43 LYS CE C 42.086 0.000 . 396 48 43 LYS N N 129.139 0.007 . 397 49 44 ASN H H 8.007 0.011 . 398 49 44 ASN HA H 4.880 0.046 . 399 49 44 ASN HB2 H 2.565 0.002 . 400 49 44 ASN HB3 H 2.827 0.007 . 401 49 44 ASN HD21 H 6.852 0.000 . 402 49 44 ASN HD22 H 7.699 0.000 . 403 49 44 ASN CA C 52.687 0.000 . 404 49 44 ASN CB C 39.282 0.008 . 405 49 44 ASN N N 119.296 0.008 . 406 49 44 ASN ND2 N 111.166 0.012 . 407 55 50 PRO HA H 4.804 0.005 . 408 55 50 PRO HB2 H 2.208 0.003 . 409 55 50 PRO HB3 H 2.208 0.003 . 410 55 50 PRO HG2 H 1.981 0.001 . 411 55 50 PRO HG3 H 1.981 0.001 . 412 55 50 PRO HD2 H 3.816 0.083 . 413 55 50 PRO HD3 H 3.845 0.084 . 414 55 50 PRO CB C 31.778 0.035 . 415 55 50 PRO CG C 27.517 0.005 . 416 55 50 PRO CD C 50.782 0.010 . 417 56 51 PHE H H 7.633 0.011 . 418 56 51 PHE HA H 5.178 0.013 . 419 56 51 PHE HB2 H 2.739 0.015 . 420 56 51 PHE HB3 H 3.195 0.015 . 421 56 51 PHE HD1 H 6.921 0.024 . 422 56 51 PHE HD2 H 6.921 0.024 . 423 56 51 PHE HE1 H 7.326 0.019 . 424 56 51 PHE HE2 H 7.326 0.019 . 425 56 51 PHE HZ H 7.294 0.015 . 426 56 51 PHE CA C 54.986 0.018 . 427 56 51 PHE CB C 41.622 0.043 . 428 56 51 PHE CD1 C 132.991 0.024 . 429 56 51 PHE CE1 C 131.062 0.000 . 430 56 51 PHE CZ C 129.643 0.000 . 431 56 51 PHE N N 114.161 0.011 . 432 57 52 ALA H H 9.237 0.010 . 433 57 52 ALA HA H 5.255 0.002 . 434 57 52 ALA HB H 0.893 0.000 . 435 57 52 ALA CA C 49.519 0.000 . 436 57 52 ALA CB C 23.831 0.011 . 437 57 52 ALA N N 120.222 0.000 . 438 58 53 PHE H H 8.281 0.017 . 439 58 53 PHE HA H 5.746 0.033 . 440 58 53 PHE HB2 H 2.828 0.001 . 441 58 53 PHE HB3 H 2.899 0.000 . 442 58 53 PHE HD1 H 7.191 0.068 . 443 58 53 PHE HD2 H 7.191 0.068 . 444 58 53 PHE HZ H 7.015 0.000 . 445 58 53 PHE CA C 56.239 0.000 . 446 58 53 PHE CB C 41.747 0.040 . 447 58 53 PHE CD1 C 132.106 0.026 . 448 58 53 PHE N N 115.661 0.015 . 449 59 54 VAL H H 8.731 0.001 . 450 59 54 VAL HA H 4.330 0.003 . 451 59 54 VAL HB H 1.417 0.004 . 452 59 54 VAL HG1 H 0.135 0.002 . 453 59 54 VAL HG2 H 0.333 0.003 . 454 59 54 VAL CA C 61.077 0.010 . 455 59 54 VAL CB C 33.672 0.021 . 456 59 54 VAL CG1 C 21.476 0.002 . 457 59 54 VAL CG2 C 21.250 0.009 . 458 59 54 VAL N N 124.759 0.020 . 459 60 55 GLU H H 8.856 0.004 . 460 60 55 GLU HA H 5.151 0.001 . 461 60 55 GLU HB2 H 1.869 0.007 . 462 60 55 GLU HB3 H 1.970 0.002 . 463 60 55 GLU HG2 H 2.132 0.013 . 464 60 55 GLU HG3 H 2.198 0.000 . 465 60 55 GLU CA C 54.555 0.000 . 466 60 55 GLU CB C 32.779 0.054 . 467 60 55 GLU CG C 36.925 0.007 . 468 60 55 GLU N N 127.449 0.162 . 469 61 56 PHE H H 8.851 0.001 . 470 61 56 PHE HA H 4.893 0.016 . 471 61 56 PHE HB2 H 2.806 0.008 . 472 61 56 PHE HB3 H 3.925 0.016 . 473 61 56 PHE HD1 H 7.228 0.005 . 474 61 56 PHE HD2 H 7.228 0.005 . 475 61 56 PHE HE1 H 7.113 0.006 . 476 61 56 PHE HE2 H 7.113 0.006 . 477 61 56 PHE CA C 58.784 0.000 . 478 61 56 PHE CB C 40.978 0.014 . 479 61 56 PHE CD1 C 131.800 0.015 . 480 61 56 PHE CE1 C 130.915 0.000 . 481 61 56 PHE N N 127.237 0.013 . 482 62 57 GLU H H 8.286 0.000 . 483 62 57 GLU HA H 4.276 0.010 . 484 62 57 GLU HB2 H 2.095 0.008 . 485 62 57 GLU HB3 H 2.241 0.010 . 486 62 57 GLU HG2 H 2.144 0.000 . 487 62 57 GLU HG3 H 2.265 0.000 . 488 62 57 GLU CA C 58.569 0.000 . 489 62 57 GLU CB C 30.466 0.018 . 490 62 57 GLU CG C 36.738 0.020 . 491 62 57 GLU N N 117.368 0.002 . 492 63 58 ASP H H 8.650 0.005 . 493 63 58 ASP HA H 5.318 0.002 . 494 63 58 ASP HB2 H 2.550 0.003 . 495 63 58 ASP HB3 H 3.035 0.002 . 496 63 58 ASP CA C 50.483 0.000 . 497 63 58 ASP CB C 45.454 0.006 . 498 63 58 ASP N N 120.149 0.021 . 499 64 59 PRO HA H 4.406 0.000 . 500 64 59 PRO HB2 H 2.040 0.000 . 501 64 59 PRO HB3 H 2.316 0.000 . 502 64 59 PRO HG2 H 2.054 0.001 . 503 64 59 PRO HG3 H 2.092 0.000 . 504 64 59 PRO HD2 H 3.727 0.001 . 505 64 59 PRO HD3 H 4.040 0.004 . 506 64 59 PRO CA C 65.181 0.000 . 507 64 59 PRO CB C 32.385 0.095 . 508 64 59 PRO CG C 27.363 0.053 . 509 64 59 PRO CD C 51.806 0.004 . 510 65 60 ARG H H 8.920 0.007 . 511 65 60 ARG HA H 4.171 0.005 . 512 65 60 ARG HB2 H 1.901 0.000 . 513 65 60 ARG HB3 H 1.928 0.000 . 514 65 60 ARG HG2 H 1.776 0.000 . 515 65 60 ARG HG3 H 1.817 0.000 . 516 65 60 ARG HD2 H 3.287 0.000 . 517 65 60 ARG HD3 H 3.287 0.000 . 518 65 60 ARG CA C 58.802 0.000 . 519 65 60 ARG CB C 29.624 0.001 . 520 65 60 ARG CG C 27.084 0.002 . 521 65 60 ARG N N 120.350 0.001 . 522 66 61 ASP H H 7.233 0.006 . 523 66 61 ASP HA H 4.266 0.083 . 524 66 61 ASP HB2 H 2.461 0.004 . 525 66 61 ASP HB3 H 2.875 0.002 . 526 66 61 ASP CA C 56.954 0.000 . 527 66 61 ASP CB C 40.153 0.011 . 528 66 61 ASP N N 121.329 0.006 . 529 67 62 ALA H H 6.753 0.007 . 530 67 62 ALA HA H 3.247 0.012 . 531 67 62 ALA HB H 1.545 0.002 . 532 67 62 ALA CA C 54.840 0.000 . 533 67 62 ALA CB C 18.268 0.003 . 534 67 62 ALA N N 119.626 0.002 . 535 68 63 GLU H H 7.705 0.003 . 536 68 63 GLU HA H 4.054 0.004 . 537 68 63 GLU HB2 H 2.271 0.050 . 538 68 63 GLU HB3 H 2.347 0.006 . 539 68 63 GLU HG2 H 2.479 0.004 . 540 68 63 GLU HG3 H 2.615 0.005 . 541 68 63 GLU CA C 59.958 0.012 . 542 68 63 GLU CB C 29.647 0.012 . 543 68 63 GLU CG C 36.699 0.027 . 544 68 63 GLU N N 116.244 0.002 . 545 69 64 ASP H H 7.936 0.010 . 546 69 64 ASP HA H 4.412 0.017 . 547 69 64 ASP HB2 H 2.724 0.080 . 548 69 64 ASP HB3 H 2.998 0.001 . 549 69 64 ASP CA C 57.134 0.005 . 550 69 64 ASP CB C 40.321 0.084 . 551 69 64 ASP N N 120.671 0.002 . 552 70 65 ALA H H 7.810 0.007 . 553 70 65 ALA HA H 2.422 0.012 . 554 70 65 ALA HB H 1.177 0.004 . 555 70 65 ALA CA C 54.441 0.000 . 556 70 65 ALA CB C 19.827 0.000 . 557 70 65 ALA N N 124.376 0.002 . 558 71 66 VAL H H 7.637 0.008 . 559 71 66 VAL HA H 3.427 0.003 . 560 71 66 VAL HB H 1.952 0.014 . 561 71 66 VAL HG1 H 0.861 0.009 . 562 71 66 VAL HG2 H 0.372 0.009 . 563 71 66 VAL CA C 66.537 0.004 . 564 71 66 VAL CB C 31.581 0.000 . 565 71 66 VAL CG1 C 21.388 0.015 . 566 71 66 VAL CG2 C 23.007 0.002 . 567 71 66 VAL N N 118.462 0.003 . 568 72 67 SER H H 7.666 0.001 . 569 72 67 SER HA H 4.299 0.003 . 570 72 67 SER HB2 H 4.009 0.000 . 571 72 67 SER HB3 H 4.027 0.000 . 572 72 67 SER CA C 60.907 0.000 . 573 72 67 SER CB C 63.252 0.015 . 574 72 67 SER N N 112.093 0.003 . 575 73 68 GLY H H 8.323 0.000 . 576 73 68 GLY HA2 H 3.842 0.027 . 577 73 68 GLY HA3 H 4.209 0.005 . 578 73 68 GLY CA C 45.678 0.004 . 579 73 68 GLY N N 106.380 0.001 . 580 74 69 ARG H H 8.015 0.005 . 581 74 69 ARG HB2 H 1.682 0.008 . 582 74 69 ARG HB3 H 2.058 0.033 . 583 74 69 ARG HG2 H 0.927 0.010 . 584 74 69 ARG HG3 H 0.927 0.010 . 585 74 69 ARG HD2 H 2.812 0.040 . 586 74 69 ARG HD3 H 2.812 0.040 . 587 74 69 ARG CB C 32.593 0.021 . 588 74 69 ARG CG C 26.654 0.013 . 589 74 69 ARG CD C 43.447 0.006 . 590 74 69 ARG N N 116.194 0.003 . 591 75 70 ASP H H 7.819 0.012 . 592 75 70 ASP HA H 4.588 0.004 . 593 75 70 ASP HB2 H 2.740 0.002 . 594 75 70 ASP HB3 H 3.420 0.010 . 595 75 70 ASP CB C 41.176 0.012 . 596 75 70 ASP N N 120.240 0.004 . 597 76 71 GLY H H 9.018 0.006 . 598 76 71 GLY HA2 H 3.684 0.003 . 599 76 71 GLY HA3 H 4.311 0.003 . 600 76 71 GLY CA C 45.953 0.006 . 601 76 71 GLY N N 117.537 0.001 . 602 77 72 TYR H H 8.077 0.003 . 603 77 72 TYR HA H 4.303 0.003 . 604 77 72 TYR HB2 H 2.962 0.005 . 605 77 72 TYR HB3 H 3.258 0.005 . 606 77 72 TYR HD1 H 7.086 0.016 . 607 77 72 TYR HD2 H 7.086 0.016 . 608 77 72 TYR HE1 H 6.792 0.007 . 609 77 72 TYR HE2 H 6.792 0.007 . 610 77 72 TYR CA C 58.510 0.015 . 611 77 72 TYR CB C 40.474 0.012 . 612 77 72 TYR CD1 C 132.953 0.005 . 613 77 72 TYR CE1 C 118.410 0.022 . 614 77 72 TYR N N 122.719 0.004 . 615 78 73 ASP H H 7.767 0.001 . 616 78 73 ASP HA H 4.582 0.008 . 617 78 73 ASP HB2 H 2.305 0.004 . 618 78 73 ASP HB3 H 2.595 0.003 . 619 78 73 ASP CB C 41.138 0.009 . 620 78 73 ASP N N 126.685 0.001 . 621 79 74 TYR H H 9.113 0.002 . 622 79 74 TYR HA H 4.597 0.000 . 623 79 74 TYR HB2 H 2.673 0.003 . 624 79 74 TYR HB3 H 3.603 0.005 . 625 79 74 TYR HD1 H 7.087 0.006 . 626 79 74 TYR HD2 H 7.087 0.006 . 627 79 74 TYR HE1 H 6.794 0.004 . 628 79 74 TYR HE2 H 6.794 0.004 . 629 79 74 TYR CB C 39.036 0.025 . 630 79 74 TYR CD1 C 132.935 0.023 . 631 79 74 TYR CE1 C 118.356 0.016 . 632 79 74 TYR N N 129.859 0.007 . 633 80 75 ASP H H 8.379 0.012 . 634 80 75 ASP HA H 4.181 0.004 . 635 80 75 ASP HB2 H 2.343 0.003 . 636 80 75 ASP HB3 H 3.057 0.004 . 637 80 75 ASP CA C 55.202 0.003 . 638 80 75 ASP CB C 40.194 0.015 . 639 80 75 ASP N N 124.792 0.002 . 640 81 76 GLY H H 8.324 0.000 . 641 81 76 GLY HA2 H 3.616 0.003 . 642 81 76 GLY HA3 H 4.191 0.001 . 643 81 76 GLY CA C 45.315 0.006 . 644 81 76 GLY N N 104.234 0.000 . 645 82 77 TYR H H 8.056 0.003 . 646 82 77 TYR HA H 4.223 0.009 . 647 82 77 TYR HB2 H 3.267 0.010 . 648 82 77 TYR HB3 H 3.398 0.002 . 649 82 77 TYR HD1 H 7.152 0.004 . 650 82 77 TYR HD2 H 7.152 0.004 . 651 82 77 TYR HE1 H 6.886 0.003 . 652 82 77 TYR HE2 H 6.886 0.003 . 653 82 77 TYR CA C 57.891 0.025 . 654 82 77 TYR CB C 37.881 0.040 . 655 82 77 TYR CD1 C 133.952 0.007 . 656 82 77 TYR CE1 C 117.857 0.021 . 657 82 77 TYR N N 123.519 0.004 . 658 83 78 ARG H H 8.238 0.003 . 659 83 78 ARG HA H 4.730 0.000 . 660 83 78 ARG HB2 H 1.633 0.038 . 661 83 78 ARG HB3 H 1.745 0.052 . 662 83 78 ARG HG2 H 1.476 0.000 . 663 83 78 ARG HG3 H 1.621 0.043 . 664 83 78 ARG HD2 H 3.172 0.097 . 665 83 78 ARG HD3 H 3.172 0.097 . 666 83 78 ARG CB C 29.236 0.007 . 667 83 78 ARG CG C 27.474 0.014 . 668 83 78 ARG CD C 43.380 0.000 . 669 83 78 ARG N N 122.896 0.003 . 670 84 79 LEU H H 9.436 0.002 . 671 84 79 LEU HA H 4.588 0.000 . 672 84 79 LEU HB2 H 1.403 0.006 . 673 84 79 LEU HB3 H 1.403 0.006 . 674 84 79 LEU HG H 1.667 0.003 . 675 84 79 LEU HD1 H 0.964 0.033 . 676 84 79 LEU HD2 H 0.996 0.004 . 677 84 79 LEU CB C 42.519 0.000 . 678 84 79 LEU CG C 26.748 0.000 . 679 84 79 LEU CD1 C 23.232 0.000 . 680 84 79 LEU CD2 C 25.871 0.000 . 681 84 79 LEU N N 129.275 0.003 . 682 85 80 ARG H H 8.040 0.001 . 683 85 80 ARG HA H 5.074 0.003 . 684 85 80 ARG HB2 H 1.759 0.000 . 685 85 80 ARG HB3 H 1.844 0.000 . 686 85 80 ARG HG2 H 1.729 0.022 . 687 85 80 ARG HG3 H 1.834 0.066 . 688 85 80 ARG HD2 H 3.398 0.004 . 689 85 80 ARG HD3 H 3.398 0.004 . 690 85 80 ARG CA C 54.169 0.035 . 691 85 80 ARG CB C 32.066 0.029 . 692 85 80 ARG CG C 27.343 0.002 . 693 85 80 ARG CD C 43.621 0.000 . 694 85 80 ARG N N 123.768 0.005 . 695 86 81 VAL H H 9.481 0.007 . 696 86 81 VAL HA H 5.498 0.003 . 697 86 81 VAL HB H 2.004 0.005 . 698 86 81 VAL HG1 H 1.065 0.016 . 699 86 81 VAL HG2 H 1.041 0.016 . 700 86 81 VAL CA C 60.858 0.000 . 701 86 81 VAL CB C 33.825 0.000 . 702 86 81 VAL CG1 C 22.870 0.005 . 703 86 81 VAL CG2 C 24.751 0.004 . 704 86 81 VAL N N 127.312 0.002 . 705 87 82 GLU H H 9.009 0.001 . 706 87 82 GLU HA H 4.758 0.007 . 707 87 82 GLU HB2 H 1.939 0.017 . 708 87 82 GLU HB3 H 2.289 0.013 . 709 87 82 GLU HG2 H 2.062 0.005 . 710 87 82 GLU HG3 H 2.285 0.016 . 711 87 82 GLU CB C 34.350 0.036 . 712 87 82 GLU CG C 35.230 0.030 . 713 87 82 GLU N N 121.631 0.009 . 714 88 83 PHE H H 8.740 0.003 . 715 88 83 PHE HA H 5.078 0.006 . 716 88 83 PHE HB2 H 2.882 0.004 . 717 88 83 PHE HB3 H 3.323 0.005 . 718 88 83 PHE HD1 H 7.524 0.008 . 719 88 83 PHE HD2 H 7.524 0.008 . 720 88 83 PHE HE1 H 7.293 0.006 . 721 88 83 PHE HE2 H 7.293 0.006 . 722 88 83 PHE HZ H 7.062 0.004 . 723 88 83 PHE CA C 57.783 0.035 . 724 88 83 PHE CD1 C 131.946 0.048 . 725 88 83 PHE CE1 C 131.791 0.000 . 726 88 83 PHE CZ C 129.472 0.000 . 727 88 83 PHE N N 120.031 0.004 . 728 89 84 PRO HB3 H 2.330 0.000 . 729 89 84 PRO HG2 H 2.013 0.000 . 730 89 84 PRO HG3 H 2.013 0.000 . 731 89 84 PRO HD2 H 4.205 0.002 . 732 89 84 PRO HD3 H 4.386 0.001 . 733 89 84 PRO CG C 28.172 0.000 . 734 89 84 PRO CD C 51.336 0.011 . stop_ save_