data_34317 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of human SRSF1 RRM1 bound to AACAAA RNA ; _BMRB_accession_number 34317 _BMRB_flat_file_name bmr34317.str _Entry_type original _Submission_date 2018-09-21 _Accession_date 2018-09-21 _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 Allain F. T.H. . 2 Clery A. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 491 "13C chemical shifts" 213 "15N chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-12 original BMRB . stop_ _Original_release_date 2019-07-22 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of RRM bound to RNA ; _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 Allain F. T.H. . 2 Clery A. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 'Immunoglobulin G-binding protein G,Serine/arginine-rich splicing factor 1/RNA Complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 17956.693 _Mol_thiol_state . _Details 'GB1 tag followed by 6His tag and SRSF1 RRM1 from amino acid 1 to 97.' ############################## # Polymer residue sequence # ############################## _Residue_count 161 _Mol_residue_sequence ; MQYKLILNGKTLKGETTTEA VDAATAEKVFKQYANDNGVD GEWTYDDATKTFTVTEGSHH HHHHMSGGGVIRGPAGNNDC RIYVGNLPPDIRTKDIEDVF SKYGAIRDIDLKNRRGGPPF AFVEFEDPRDAEDAVSGRDG YDYDGYRLRVEFPRSGRGTG R ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . MET 2 . GLN 3 . TYR 4 . LYS 5 . LEU 6 . ILE 7 . LEU 8 . ASN 9 . GLY 10 . LYS 11 . THR 12 . LEU 13 . LYS 14 . GLY 15 . GLU 16 . THR 17 . THR 18 . THR 19 . GLU 20 . ALA 21 . VAL 22 . ASP 23 . ALA 24 . ALA 25 . THR 26 . ALA 27 . GLU 28 . LYS 29 . VAL 30 . PHE 31 . LYS 32 . GLN 33 . TYR 34 . ALA 35 . ASN 36 . ASP 37 . ASN 38 . GLY 39 . VAL 40 . ASP 41 . GLY 42 . GLU 43 . TRP 44 . THR 45 . TYR 46 . ASP 47 . ASP 48 . ALA 49 . THR 50 . LYS 51 . THR 52 . PHE 53 . THR 54 . VAL 55 . THR 56 . GLU 57 . GLY 58 . SER 59 . HIS 60 . HIS 61 . HIS 62 . HIS 63 . HIS 64 . HIS 65 1 MET 66 2 SER 67 3 GLY 68 4 GLY 69 5 GLY 70 6 VAL 71 7 ILE 72 8 ARG 73 9 GLY 74 10 PRO 75 11 ALA 76 12 GLY 77 13 ASN 78 14 ASN 79 15 ASP 80 16 CYS 81 17 ARG 82 18 ILE 83 19 TYR 84 20 VAL 85 21 GLY 86 22 ASN 87 23 LEU 88 24 PRO 89 25 PRO 90 26 ASP 91 27 ILE 92 28 ARG 93 29 THR 94 30 LYS 95 31 ASP 96 32 ILE 97 33 GLU 98 34 ASP 99 35 VAL 100 36 PHE 101 37 SER 102 38 LYS 103 39 TYR 104 40 GLY 105 41 ALA 106 42 ILE 107 43 ARG 108 44 ASP 109 45 ILE 110 46 ASP 111 47 LEU 112 48 LYS 113 49 ASN 114 50 ARG 115 51 ARG 116 52 GLY 117 53 GLY 118 54 PRO 119 55 PRO 120 56 PHE 121 57 ALA 122 58 PHE 123 59 VAL 124 60 GLU 125 61 PHE 126 62 GLU 127 63 ASP 128 64 PRO 129 65 ARG 130 66 ASP 131 67 ALA 132 68 GLU 133 69 ASP 134 70 ALA 135 71 VAL 136 72 SER 137 73 GLY 138 74 ARG 139 75 ASP 140 76 GLY 141 77 TYR 142 78 ASP 143 79 TYR 144 80 ASP 145 81 GLY 146 82 TYR 147 83 ARG 148 84 LEU 149 85 ARG 150 86 VAL 151 87 GLU 152 88 PHE 153 89 PRO 154 90 ARG 155 91 SER 156 92 GLY 157 93 ARG 158 94 GLY 159 95 THR 160 96 GLY 161 97 ARG 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 RNA _Name_common entity_2 _Molecular_mass 1906.253 _Mol_thiol_state 'not present' _Details 'RNA molecule' _Residue_count 6 _Mol_residue_sequence ; AACAAA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 90 A 2 91 A 3 92 C 4 93 A 5 94 A 6 95 A stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'SRSF1, ASF, SF2, SF2P33, SFRS1, OK/SW-cl.3' $entity_2 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_1 'recombinant technology' . . . . . $entity_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details "0.5 mM [U-99% 15N] SRSF1 RRM1, 0.5 mM RNA (5'-R(*AP*AP*CP*AP*AP*A)-3'), 100% D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-99% 15N]' $entity_2 0.5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details "0.5 mM [U-99% 15N] SRSF1 RRM1, 0.5 mM NA RNA (5'-R(*AP*AP*CP*AP*AP*A)-3'), 90% H2O/10% D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-99% 15N]' $entity_2 0.5 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details "0.5 mM [U-99% 13C; U-99% 15N] SRSF1 RRM1, 0.5 mM NA RNA (5'-R(*AP*AP*CP*AP*AP*A)-3'), 90% H2O/10% D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-99% 13C; U-99% 15N]' $entity_2 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Amber _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CANDID _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model '500 AVIII' _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model '600 AVIII' _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model '700 AVIII' _Field_strength 700 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model '900 AVIII' _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_3 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 water C 13 protons ppm 4.7 internal indirect . . . . water H 1 protons ppm 4.7 internal direct . . . 1.0 water N 15 protons ppm 4.7 internal indirect . . . . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '3D 1H-15N NOESY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 71 ILE H H 8.302 0.001 . 2 7 71 ILE HA H 4.193 0.020 . 3 7 71 ILE HB H 1.862 0.003 . 4 7 71 ILE HG12 H 1.183 0.007 . 5 7 71 ILE HG13 H 1.492 0.017 . 6 7 71 ILE HG2 H 0.882 0.007 . 7 7 71 ILE HD1 H 0.856 0.023 . 8 7 71 ILE CA C 60.904 0.003 . 9 7 71 ILE CB C 38.473 0.010 . 10 7 71 ILE CG1 C 27.346 0.008 . 11 7 71 ILE CG2 C 17.549 0.002 . 12 7 71 ILE CD1 C 12.732 0.025 . 13 7 71 ILE N N 125.689 0.067 . 14 8 72 ARG H H 8.415 0.001 . 15 8 72 ARG HA H 4.428 0.000 . 16 8 72 ARG HB2 H 1.828 0.057 . 17 8 72 ARG HB3 H 1.827 0.058 . 18 8 72 ARG HG2 H 1.694 0.000 . 19 8 72 ARG HG3 H 1.694 0.000 . 20 8 72 ARG HD2 H 3.173 0.010 . 21 8 72 ARG HD3 H 3.173 0.010 . 22 8 72 ARG CB C 31.099 0.040 . 23 8 72 ARG N N 126.038 0.056 . 24 9 73 GLY H H 8.306 0.000 . 25 9 73 GLY HA2 H 4.070 0.000 . 26 9 73 GLY HA3 H 4.070 0.000 . 27 9 73 GLY N N 109.502 0.000 . 28 10 74 PRO HG2 H 1.962 0.014 . 29 10 74 PRO HG3 H 1.962 0.014 . 30 10 74 PRO HD2 H 3.540 0.000 . 31 10 74 PRO HD3 H 3.612 0.000 . 32 10 74 PRO CD C 49.886 0.057 . 33 11 75 ALA H H 8.481 0.003 . 34 11 75 ALA HA H 4.327 0.012 . 35 11 75 ALA HB H 1.417 0.008 . 36 11 75 ALA CA C 52.701 0.000 . 37 11 75 ALA CB C 19.195 0.024 . 38 11 75 ALA N N 123.883 0.000 . 39 12 76 GLY H H 8.323 0.000 . 40 12 76 GLY HA2 H 4.036 0.006 . 41 12 76 GLY HA3 H 4.036 0.006 . 42 12 76 GLY N N 107.519 0.000 . 43 13 77 ASN HB2 H 2.745 0.000 . 44 13 77 ASN HB3 H 2.844 0.000 . 45 13 77 ASN HD21 H 7.608 0.001 . 46 13 77 ASN HD22 H 6.889 0.001 . 47 13 77 ASN ND2 N 113.181 0.053 . 48 14 78 ASN HB2 H 2.760 0.000 . 49 14 78 ASN HB3 H 2.868 0.000 . 50 14 78 ASN HD21 H 7.519 0.000 . 51 14 78 ASN HD22 H 6.983 0.000 . 52 14 78 ASN ND2 N 113.097 0.007 . 53 15 79 ASP H H 8.388 0.035 . 54 15 79 ASP HA H 4.691 0.012 . 55 15 79 ASP HB2 H 2.717 0.018 . 56 15 79 ASP HB3 H 2.845 0.010 . 57 15 79 ASP CB C 41.078 0.037 . 58 15 79 ASP N N 120.236 0.009 . 59 16 80 CYS H H 8.360 0.016 . 60 16 80 CYS HA H 4.548 0.000 . 61 16 80 CYS HB2 H 3.120 0.008 . 62 16 80 CYS HB3 H 3.534 0.005 . 63 16 80 CYS CB C 29.441 0.005 . 64 16 80 CYS N N 115.571 0.004 . 65 17 81 ARG H H 7.750 0.003 . 66 17 81 ARG HA H 5.401 0.013 . 67 17 81 ARG HB2 H 1.774 0.018 . 68 17 81 ARG HB3 H 1.951 0.010 . 69 17 81 ARG HG2 H 1.563 0.007 . 70 17 81 ARG HG3 H 1.563 0.007 . 71 17 81 ARG HD2 H 3.149 0.000 . 72 17 81 ARG HD3 H 3.180 0.000 . 73 17 81 ARG CA C 55.343 0.000 . 74 17 81 ARG CB C 33.377 0.065 . 75 17 81 ARG CG C 28.439 0.000 . 76 17 81 ARG N N 121.968 0.003 . 77 18 82 ILE H H 9.053 0.024 . 78 18 82 ILE HA H 4.874 0.006 . 79 18 82 ILE HB H 1.560 0.030 . 80 18 82 ILE HG12 H 1.168 0.015 . 81 18 82 ILE HG13 H 1.168 0.015 . 82 18 82 ILE HG2 H 0.534 0.024 . 83 18 82 ILE HD1 H 0.336 0.016 . 84 18 82 ILE CA C 59.451 0.021 . 85 18 82 ILE CB C 40.618 0.009 . 86 18 82 ILE CG1 C 27.355 0.000 . 87 18 82 ILE CG2 C 18.798 0.012 . 88 18 82 ILE CD1 C 14.599 0.006 . 89 18 82 ILE N N 116.071 0.007 . 90 19 83 TYR H H 9.115 0.001 . 91 19 83 TYR HA H 4.842 0.039 . 92 19 83 TYR HB2 H 2.671 0.012 . 93 19 83 TYR HB3 H 2.785 0.076 . 94 19 83 TYR HD1 H 6.534 0.028 . 95 19 83 TYR HD2 H 6.534 0.028 . 96 19 83 TYR HE1 H 6.149 0.005 . 97 19 83 TYR HE2 H 6.149 0.005 . 98 19 83 TYR CD1 C 132.862 0.007 . 99 19 83 TYR CE1 C 117.949 0.000 . 100 19 83 TYR N N 123.883 0.037 . 101 20 84 VAL H H 8.347 0.029 . 102 20 84 VAL HA H 4.767 0.033 . 103 20 84 VAL HB H 1.750 0.012 . 104 20 84 VAL HG1 H 0.618 0.003 . 105 20 84 VAL HG2 H 0.928 0.011 . 106 20 84 VAL CB C 33.580 0.007 . 107 20 84 VAL CG1 C 21.815 0.001 . 108 20 84 VAL CG2 C 21.868 0.000 . 109 20 84 VAL N N 126.438 0.006 . 110 21 85 GLY H H 9.486 0.014 . 111 21 85 GLY HA2 H 3.685 0.011 . 112 21 85 GLY HA3 H 4.670 0.004 . 113 21 85 GLY CA C 43.208 0.019 . 114 21 85 GLY N N 113.431 0.004 . 115 22 86 ASN H H 9.081 0.009 . 116 22 86 ASN HA H 4.280 0.019 . 117 22 86 ASN HB2 H 2.456 0.002 . 118 22 86 ASN HB3 H 3.973 0.003 . 119 22 86 ASN HD21 H 6.793 0.000 . 120 22 86 ASN HD22 H 8.221 0.000 . 121 22 86 ASN CA C 53.961 0.014 . 122 22 86 ASN CB C 38.455 0.013 . 123 22 86 ASN N N 116.044 0.002 . 124 22 86 ASN ND2 N 111.706 0.009 . 125 23 87 LEU H H 6.644 0.001 . 126 23 87 LEU HA H 4.117 0.005 . 127 23 87 LEU HB2 H 1.085 0.002 . 128 23 87 LEU HB3 H 1.327 0.004 . 129 23 87 LEU HD1 H 0.736 0.004 . 130 23 87 LEU HD2 H 0.531 0.000 . 131 23 87 LEU CA C 52.865 0.000 . 132 23 87 LEU CB C 41.930 0.030 . 133 23 87 LEU CD1 C 23.635 0.000 . 134 23 87 LEU CD2 C 26.386 0.000 . 135 23 87 LEU N N 111.963 0.004 . 136 24 88 PRO HG2 H 1.800 0.000 . 137 24 88 PRO HG3 H 1.946 0.000 . 138 24 88 PRO HD2 H 3.188 0.000 . 139 24 88 PRO HD3 H 3.432 0.000 . 140 24 88 PRO CD C 49.347 0.004 . 141 25 89 PRO HA H 4.024 0.000 . 142 25 89 PRO HB2 H 2.320 0.000 . 143 25 89 PRO HB3 H 2.320 0.000 . 144 25 89 PRO HG2 H 2.055 0.000 . 145 25 89 PRO HG3 H 2.055 0.000 . 146 25 89 PRO HD2 H 3.503 0.004 . 147 25 89 PRO HD3 H 3.503 0.004 . 148 25 89 PRO CA C 64.562 0.000 . 149 25 89 PRO CB C 32.088 0.000 . 150 25 89 PRO CG C 27.696 0.000 . 151 25 89 PRO CD C 50.733 0.000 . 152 26 90 ASP H H 8.156 0.004 . 153 26 90 ASP HA H 4.666 0.006 . 154 26 90 ASP HB2 H 2.713 0.001 . 155 26 90 ASP HB3 H 2.798 0.004 . 156 26 90 ASP CB C 39.880 0.059 . 157 26 90 ASP N N 115.132 0.001 . 158 27 91 ILE H H 7.167 0.005 . 159 27 91 ILE HA H 4.103 0.004 . 160 27 91 ILE HB H 1.933 0.006 . 161 27 91 ILE HG12 H 1.248 0.004 . 162 27 91 ILE HG13 H 1.734 0.009 . 163 27 91 ILE HG2 H 0.778 0.002 . 164 27 91 ILE HD1 H 0.837 0.001 . 165 27 91 ILE CA C 59.673 0.003 . 166 27 91 ILE CB C 39.333 0.013 . 167 27 91 ILE CG1 C 29.200 0.032 . 168 27 91 ILE CG2 C 19.873 0.006 . 169 27 91 ILE CD1 C 15.793 0.005 . 170 27 91 ILE N N 120.426 0.002 . 171 28 92 ARG H H 8.451 0.005 . 172 28 92 ARG HA H 4.857 0.001 . 173 28 92 ARG HB2 H 1.735 0.000 . 174 28 92 ARG HB3 H 1.735 0.000 . 175 28 92 ARG HG2 H 1.821 0.001 . 176 28 92 ARG HG3 H 1.821 0.001 . 177 28 92 ARG HD2 H 3.365 0.000 . 178 28 92 ARG HD3 H 3.365 0.000 . 179 28 92 ARG CA C 53.668 0.000 . 180 28 92 ARG CB C 29.181 0.000 . 181 28 92 ARG CG C 26.405 0.000 . 182 28 92 ARG CD C 43.470 0.000 . 183 28 92 ARG N N 123.540 0.000 . 184 29 93 THR H H 7.053 0.000 . 185 29 93 THR HA H 4.172 0.009 . 186 29 93 THR HB H 3.653 0.004 . 187 29 93 THR HG2 H 1.277 0.011 . 188 29 93 THR CA C 67.907 0.000 . 189 29 93 THR CB C 67.948 0.000 . 190 29 93 THR CG2 C 23.184 0.000 . 191 29 93 THR N N 117.011 0.011 . 192 30 94 LYS H H 8.206 0.025 . 193 30 94 LYS HA H 4.157 0.007 . 194 30 94 LYS HB2 H 1.665 0.000 . 195 30 94 LYS HB3 H 1.925 0.005 . 196 30 94 LYS HG2 H 1.492 0.006 . 197 30 94 LYS HG3 H 1.492 0.006 . 198 30 94 LYS HD2 H 1.659 0.008 . 199 30 94 LYS HD3 H 1.659 0.008 . 200 30 94 LYS HE2 H 3.024 0.010 . 201 30 94 LYS HE3 H 3.024 0.010 . 202 30 94 LYS CA C 58.685 0.000 . 203 30 94 LYS CB C 32.225 0.048 . 204 30 94 LYS CG C 24.458 0.065 . 205 30 94 LYS CD C 28.659 0.005 . 206 30 94 LYS CE C 42.999 0.000 . 207 30 94 LYS N N 119.352 0.006 . 208 31 95 ASP H H 7.053 0.001 . 209 31 95 ASP HA H 4.477 0.004 . 210 31 95 ASP HB2 H 3.029 0.004 . 211 31 95 ASP HB3 H 3.155 0.001 . 212 31 95 ASP CA C 57.402 0.000 . 213 31 95 ASP CB C 41.728 0.013 . 214 31 95 ASP N N 117.024 0.001 . 215 32 96 ILE H H 7.281 0.001 . 216 32 96 ILE HA H 3.568 0.011 . 217 32 96 ILE HB H 2.169 0.003 . 218 32 96 ILE HG12 H 0.826 0.000 . 219 32 96 ILE HG13 H 0.826 0.000 . 220 32 96 ILE HG2 H 0.835 0.003 . 221 32 96 ILE HG2 H 1.730 0.005 . 222 32 96 ILE HG2 H 0.835 0.003 . 223 32 96 ILE HD1 H 0.641 0.001 . 224 32 96 ILE CA C 64.881 0.000 . 225 32 96 ILE CB C 37.143 0.000 . 226 32 96 ILE CG1 C 28.803 0.000 . 227 32 96 ILE CG2 C 18.719 0.013 . 228 32 96 ILE CD1 C 14.093 0.000 . 229 32 96 ILE N N 118.225 0.001 . 230 33 97 GLU H H 8.246 0.003 . 231 33 97 GLU HA H 3.721 0.003 . 232 33 97 GLU HB2 H 2.130 0.000 . 233 33 97 GLU HB3 H 2.254 0.000 . 234 33 97 GLU HG2 H 2.243 0.010 . 235 33 97 GLU HG3 H 2.243 0.010 . 236 33 97 GLU CA C 60.594 0.000 . 237 33 97 GLU CB C 29.624 0.007 . 238 33 97 GLU CG C 36.826 0.000 . 239 33 97 GLU N N 121.345 0.001 . 240 34 98 ASP H H 8.138 0.002 . 241 34 98 ASP HA H 4.468 0.010 . 242 34 98 ASP HB2 H 2.785 0.003 . 243 34 98 ASP HB3 H 3.001 0.003 . 244 34 98 ASP CA C 57.544 0.080 . 245 34 98 ASP CB C 40.551 0.051 . 246 34 98 ASP N N 118.759 0.004 . 247 35 99 VAL H H 7.717 0.002 . 248 35 99 VAL HA H 3.747 0.001 . 249 35 99 VAL HB H 1.931 0.003 . 250 35 99 VAL HG1 H 0.003 0.001 . 251 35 99 VAL HG2 H 0.873 0.003 . 252 35 99 VAL CA C 65.412 0.011 . 253 35 99 VAL CB C 32.318 0.023 . 254 35 99 VAL CG1 C 21.323 0.011 . 255 35 99 VAL CG2 C 23.093 0.007 . 256 35 99 VAL N N 118.586 0.017 . 257 36 100 PHE H H 7.932 0.002 . 258 36 100 PHE HA H 4.883 0.002 . 259 36 100 PHE HB2 H 2.797 0.009 . 260 36 100 PHE HB3 H 3.664 0.007 . 261 36 100 PHE HD1 H 7.620 0.004 . 262 36 100 PHE HD2 H 7.620 0.004 . 263 36 100 PHE HE1 H 7.147 0.015 . 264 36 100 PHE HE2 H 7.147 0.015 . 265 36 100 PHE HZ H 7.136 0.000 . 266 36 100 PHE CA C 61.223 0.012 . 267 36 100 PHE CB C 40.984 0.060 . 268 36 100 PHE CD1 C 131.928 0.006 . 269 36 100 PHE CE1 C 128.814 0.015 . 270 36 100 PHE N N 115.279 0.009 . 271 37 101 SER H H 8.822 0.002 . 272 37 101 SER HA H 4.556 0.008 . 273 37 101 SER HB2 H 4.168 0.033 . 274 37 101 SER HB3 H 4.212 0.002 . 275 37 101 SER CA C 61.720 0.000 . 276 37 101 SER CB C 62.891 0.008 . 277 37 101 SER N N 117.578 0.001 . 278 38 102 LYS H H 7.694 0.001 . 279 38 102 LYS HA H 4.046 0.002 . 280 38 102 LYS HB2 H 1.323 0.002 . 281 38 102 LYS HB3 H 1.545 0.001 . 282 38 102 LYS HG2 H 0.505 0.002 . 283 38 102 LYS HG3 H 0.900 0.000 . 284 38 102 LYS HD2 H 1.357 0.017 . 285 38 102 LYS HD3 H 1.357 0.017 . 286 38 102 LYS HE2 H 2.738 0.002 . 287 38 102 LYS HE3 H 2.738 0.002 . 288 38 102 LYS CA C 57.660 0.004 . 289 38 102 LYS CB C 31.418 0.011 . 290 38 102 LYS CG C 23.437 0.010 . 291 38 102 LYS CD C 28.827 0.025 . 292 38 102 LYS CE C 41.920 0.012 . 293 38 102 LYS N N 119.030 0.001 . 294 39 103 TYR H H 7.675 0.010 . 295 39 103 TYR HA H 4.267 0.010 . 296 39 103 TYR HB2 H 2.886 0.010 . 297 39 103 TYR HB3 H 3.258 0.003 . 298 39 103 TYR HD1 H 7.416 0.001 . 299 39 103 TYR HD2 H 7.416 0.001 . 300 39 103 TYR HE1 H 6.662 0.003 . 301 39 103 TYR HE2 H 6.662 0.003 . 302 39 103 TYR CA C 60.236 0.016 . 303 39 103 TYR CB C 38.481 0.030 . 304 39 103 TYR CD1 C 132.878 0.008 . 305 39 103 TYR CE1 C 118.471 0.037 . 306 39 103 TYR N N 116.995 0.003 . 307 40 104 GLY H H 7.305 0.003 . 308 40 104 GLY HA2 H 3.816 0.003 . 309 40 104 GLY HA3 H 4.846 0.008 . 310 40 104 GLY CA C 44.496 0.010 . 311 40 104 GLY N N 103.809 0.000 . 312 41 105 ALA H H 8.156 0.006 . 313 41 105 ALA HA H 4.312 0.004 . 314 41 105 ALA HB H 1.421 0.003 . 315 41 105 ALA CA C 53.194 0.015 . 316 41 105 ALA CB C 19.173 0.000 . 317 41 105 ALA N N 119.737 0.000 . 318 42 106 ILE H H 8.480 0.003 . 319 42 106 ILE HA H 3.888 0.005 . 320 42 106 ILE HB H 1.604 0.004 . 321 42 106 ILE HG12 H 1.747 0.009 . 322 42 106 ILE HG13 H 0.052 0.001 . 323 42 106 ILE HG2 H 0.512 0.004 . 324 42 106 ILE HD1 H 0.644 0.003 . 325 42 106 ILE CA C 61.265 0.008 . 326 42 106 ILE CB C 40.259 0.018 . 327 42 106 ILE CG1 C 28.264 0.028 . 328 42 106 ILE CG2 C 18.049 0.006 . 329 42 106 ILE CD1 C 14.161 0.034 . 330 42 106 ILE N N 123.876 0.009 . 331 43 107 ARG H H 9.252 0.009 . 332 43 107 ARG HA H 4.365 0.006 . 333 43 107 ARG HB2 H 1.524 0.000 . 334 43 107 ARG HB3 H 1.524 0.000 . 335 43 107 ARG HG2 H 1.520 0.004 . 336 43 107 ARG HG3 H 1.520 0.004 . 337 43 107 ARG HD2 H 3.187 0.000 . 338 43 107 ARG HD3 H 3.187 0.000 . 339 43 107 ARG CA C 56.975 0.003 . 340 43 107 ARG CB C 32.193 0.002 . 341 43 107 ARG CG C 27.129 0.003 . 342 43 107 ARG CD C 43.428 0.000 . 343 43 107 ARG N N 127.968 0.001 . 344 44 108 ASP H H 7.584 0.057 . 345 44 108 ASP HA H 4.734 0.084 . 346 44 108 ASP HB2 H 2.337 0.014 . 347 44 108 ASP HB3 H 2.650 0.010 . 348 44 108 ASP CB C 43.200 0.010 . 349 44 108 ASP N N 116.244 0.005 . 350 45 109 ILE H H 7.906 0.014 . 351 45 109 ILE HA H 4.410 0.010 . 352 45 109 ILE HB H 1.629 0.009 . 353 45 109 ILE HG12 H 1.288 0.000 . 354 45 109 ILE HG13 H 1.288 0.000 . 355 45 109 ILE HG2 H 0.706 0.002 . 356 45 109 ILE HD1 H 0.801 0.044 . 357 45 109 ILE CA C 61.566 0.000 . 358 45 109 ILE CB C 41.146 0.004 . 359 45 109 ILE CG1 C 23.192 0.013 . 360 45 109 ILE CG2 C 17.587 0.003 . 361 45 109 ILE CD1 C 14.266 0.009 . 362 45 109 ILE N N 122.400 0.005 . 363 46 110 ASP H H 8.949 0.003 . 364 46 110 ASP HA H 4.922 0.004 . 365 46 110 ASP HB2 H 2.629 0.007 . 366 46 110 ASP HB3 H 3.065 0.008 . 367 46 110 ASP CA C 52.373 0.082 . 368 46 110 ASP CB C 42.543 0.008 . 369 46 110 ASP N N 128.958 0.002 . 370 47 111 LEU H H 8.263 0.010 . 371 47 111 LEU HA H 4.337 0.006 . 372 47 111 LEU HB2 H 1.849 0.004 . 373 47 111 LEU HB3 H 1.849 0.004 . 374 47 111 LEU HG H 0.722 0.008 . 375 47 111 LEU HD1 H 0.573 0.012 . 376 47 111 LEU HD2 H 0.733 0.000 . 377 47 111 LEU CA C 54.756 0.028 . 378 47 111 LEU CB C 43.982 0.030 . 379 47 111 LEU CD1 C 23.529 0.004 . 380 47 111 LEU CD2 C 26.423 0.003 . 381 47 111 LEU N N 126.169 0.010 . 382 48 112 LYS H H 8.994 0.009 . 383 48 112 LYS HA H 4.433 0.004 . 384 48 112 LYS HB2 H 0.546 0.014 . 385 48 112 LYS HB3 H 1.074 0.005 . 386 48 112 LYS HG2 H 1.068 0.000 . 387 48 112 LYS HG3 H 1.205 0.028 . 388 48 112 LYS HD2 H 1.504 0.019 . 389 48 112 LYS HD3 H 1.504 0.019 . 390 48 112 LYS HE2 H 2.912 0.000 . 391 48 112 LYS HE3 H 2.912 0.000 . 392 48 112 LYS CA C 54.188 0.033 . 393 48 112 LYS CB C 31.671 0.004 . 394 48 112 LYS CG C 24.599 0.007 . 395 48 112 LYS CD C 28.589 0.000 . 396 48 112 LYS CE C 42.086 0.000 . 397 48 112 LYS N N 129.139 0.007 . 398 49 113 ASN H H 8.007 0.011 . 399 49 113 ASN HA H 4.880 0.046 . 400 49 113 ASN HB2 H 2.565 0.002 . 401 49 113 ASN HB3 H 2.827 0.007 . 402 49 113 ASN HD21 H 6.852 0.000 . 403 49 113 ASN HD22 H 7.699 0.000 . 404 49 113 ASN CA C 52.687 0.000 . 405 49 113 ASN CB C 39.282 0.008 . 406 49 113 ASN N N 119.296 0.008 . 407 49 113 ASN ND2 N 111.166 0.012 . 408 55 119 PRO HA H 4.804 0.005 . 409 55 119 PRO HB2 H 2.208 0.003 . 410 55 119 PRO HB3 H 2.208 0.003 . 411 55 119 PRO HG2 H 1.981 0.001 . 412 55 119 PRO HG3 H 1.981 0.001 . 413 55 119 PRO HD2 H 3.816 0.083 . 414 55 119 PRO HD3 H 3.845 0.084 . 415 55 119 PRO CB C 31.778 0.035 . 416 55 119 PRO CG C 27.517 0.005 . 417 55 119 PRO CD C 50.782 0.010 . 418 56 120 PHE H H 7.633 0.011 . 419 56 120 PHE HA H 5.168 0.002 . 420 56 120 PHE HB2 H 2.734 0.007 . 421 56 120 PHE HB3 H 3.190 0.007 . 422 56 120 PHE HD1 H 6.908 0.015 . 423 56 120 PHE HD2 H 6.908 0.015 . 424 56 120 PHE HE1 H 7.308 0.012 . 425 56 120 PHE HE2 H 7.308 0.012 . 426 56 120 PHE HZ H 7.324 0.000 . 427 56 120 PHE CA C 54.986 0.018 . 428 56 120 PHE CB C 41.622 0.043 . 429 56 120 PHE CD1 C 132.991 0.024 . 430 56 120 PHE CE1 C 131.062 0.000 . 431 56 120 PHE CZ C 129.643 0.000 . 432 56 120 PHE N N 114.161 0.011 . 433 57 121 ALA H H 9.237 0.010 . 434 57 121 ALA HA H 5.255 0.002 . 435 57 121 ALA HB H 0.893 0.000 . 436 57 121 ALA CA C 49.519 0.000 . 437 57 121 ALA CB C 23.831 0.011 . 438 57 121 ALA N N 120.222 0.000 . 439 58 122 PHE H H 8.281 0.017 . 440 58 122 PHE HA H 5.770 0.021 . 441 58 122 PHE HB2 H 2.913 0.012 . 442 58 122 PHE HB3 H 2.913 0.012 . 443 58 122 PHE HD1 H 7.257 0.019 . 444 58 122 PHE HD2 H 7.257 0.019 . 445 58 122 PHE CA C 56.239 0.000 . 446 58 122 PHE CB C 41.747 0.040 . 447 58 122 PHE CD1 C 132.106 0.026 . 448 58 122 PHE N N 115.661 0.015 . 449 59 123 VAL H H 8.731 0.001 . 450 59 123 VAL HA H 4.329 0.003 . 451 59 123 VAL HB H 1.417 0.004 . 452 59 123 VAL HG1 H 0.135 0.002 . 453 59 123 VAL HG2 H 0.333 0.003 . 454 59 123 VAL CA C 61.077 0.010 . 455 59 123 VAL CB C 33.672 0.021 . 456 59 123 VAL CG1 C 21.476 0.002 . 457 59 123 VAL CG2 C 21.250 0.009 . 458 59 123 VAL N N 124.759 0.020 . 459 60 124 GLU H H 8.856 0.004 . 460 60 124 GLU HA H 5.151 0.001 . 461 60 124 GLU HB2 H 1.869 0.007 . 462 60 124 GLU HB3 H 1.970 0.002 . 463 60 124 GLU HG2 H 2.132 0.013 . 464 60 124 GLU HG3 H 2.198 0.000 . 465 60 124 GLU CA C 54.555 0.000 . 466 60 124 GLU CB C 32.779 0.054 . 467 60 124 GLU CG C 36.925 0.007 . 468 60 124 GLU N N 127.449 0.162 . 469 61 125 PHE H H 8.851 0.001 . 470 61 125 PHE HA H 4.893 0.016 . 471 61 125 PHE HB2 H 2.806 0.008 . 472 61 125 PHE HB3 H 3.925 0.016 . 473 61 125 PHE HD1 H 7.228 0.005 . 474 61 125 PHE HD2 H 7.228 0.005 . 475 61 125 PHE HE1 H 7.113 0.006 . 476 61 125 PHE HE2 H 7.113 0.006 . 477 61 125 PHE CA C 58.784 0.000 . 478 61 125 PHE CB C 40.978 0.014 . 479 61 125 PHE CD1 C 131.800 0.015 . 480 61 125 PHE CE1 C 130.915 0.000 . 481 61 125 PHE N N 127.237 0.013 . 482 62 126 GLU H H 8.286 0.000 . 483 62 126 GLU HA H 4.276 0.010 . 484 62 126 GLU HB2 H 2.095 0.008 . 485 62 126 GLU HB3 H 2.241 0.010 . 486 62 126 GLU HG2 H 2.144 0.000 . 487 62 126 GLU HG3 H 2.265 0.000 . 488 62 126 GLU CA C 58.569 0.000 . 489 62 126 GLU CB C 30.466 0.018 . 490 62 126 GLU CG C 36.738 0.020 . 491 62 126 GLU N N 117.368 0.002 . 492 63 127 ASP H H 8.650 0.005 . 493 63 127 ASP HA H 5.318 0.002 . 494 63 127 ASP HB2 H 2.550 0.003 . 495 63 127 ASP HB3 H 3.035 0.002 . 496 63 127 ASP CA C 50.483 0.000 . 497 63 127 ASP CB C 45.454 0.006 . 498 63 127 ASP N N 120.149 0.021 . 499 64 128 PRO HA H 4.406 0.000 . 500 64 128 PRO HB2 H 2.040 0.000 . 501 64 128 PRO HB3 H 2.316 0.000 . 502 64 128 PRO HG2 H 2.054 0.001 . 503 64 128 PRO HG3 H 2.092 0.000 . 504 64 128 PRO HD2 H 3.727 0.001 . 505 64 128 PRO HD3 H 4.040 0.004 . 506 64 128 PRO CA C 65.181 0.000 . 507 64 128 PRO CB C 32.385 0.095 . 508 64 128 PRO CG C 27.363 0.053 . 509 64 128 PRO CD C 51.806 0.004 . 510 65 129 ARG H H 8.920 0.007 . 511 65 129 ARG HA H 4.171 0.005 . 512 65 129 ARG HB2 H 1.901 0.000 . 513 65 129 ARG HB3 H 1.928 0.000 . 514 65 129 ARG HG2 H 1.776 0.000 . 515 65 129 ARG HG3 H 1.817 0.000 . 516 65 129 ARG HD2 H 3.287 0.000 . 517 65 129 ARG HD3 H 3.287 0.000 . 518 65 129 ARG CA C 58.802 0.000 . 519 65 129 ARG CB C 29.624 0.001 . 520 65 129 ARG CG C 27.084 0.002 . 521 65 129 ARG N N 120.350 0.001 . 522 66 130 ASP H H 7.233 0.006 . 523 66 130 ASP HA H 4.266 0.083 . 524 66 130 ASP HB2 H 2.461 0.004 . 525 66 130 ASP HB3 H 2.875 0.002 . 526 66 130 ASP CA C 56.954 0.000 . 527 66 130 ASP CB C 40.153 0.011 . 528 66 130 ASP N N 121.329 0.006 . 529 67 131 ALA H H 6.753 0.007 . 530 67 131 ALA HA H 3.247 0.012 . 531 67 131 ALA HB H 1.545 0.002 . 532 67 131 ALA CA C 54.840 0.000 . 533 67 131 ALA CB C 18.268 0.003 . 534 67 131 ALA N N 119.626 0.002 . 535 68 132 GLU H H 7.705 0.003 . 536 68 132 GLU HA H 4.054 0.004 . 537 68 132 GLU HB2 H 2.271 0.050 . 538 68 132 GLU HB3 H 2.347 0.006 . 539 68 132 GLU HG2 H 2.479 0.004 . 540 68 132 GLU HG3 H 2.615 0.005 . 541 68 132 GLU CA C 59.958 0.012 . 542 68 132 GLU CB C 29.647 0.012 . 543 68 132 GLU CG C 36.699 0.027 . 544 68 132 GLU N N 116.244 0.002 . 545 69 133 ASP H H 7.936 0.010 . 546 69 133 ASP HA H 4.412 0.017 . 547 69 133 ASP HB2 H 2.698 0.088 . 548 69 133 ASP HB3 H 2.886 0.112 . 549 69 133 ASP CA C 57.134 0.005 . 550 69 133 ASP CB C 40.321 0.084 . 551 69 133 ASP N N 120.671 0.002 . 552 70 134 ALA H H 7.810 0.007 . 553 70 134 ALA HA H 2.422 0.012 . 554 70 134 ALA HB H 1.178 0.004 . 555 70 134 ALA CA C 54.441 0.000 . 556 70 134 ALA CB C 19.827 0.000 . 557 70 134 ALA N N 124.376 0.002 . 558 71 135 VAL H H 7.637 0.008 . 559 71 135 VAL HA H 3.427 0.003 . 560 71 135 VAL HB H 1.952 0.014 . 561 71 135 VAL HG1 H 0.861 0.009 . 562 71 135 VAL HG2 H 0.372 0.009 . 563 71 135 VAL CA C 66.537 0.004 . 564 71 135 VAL CB C 31.581 0.000 . 565 71 135 VAL CG1 C 21.388 0.015 . 566 71 135 VAL CG2 C 23.007 0.002 . 567 71 135 VAL N N 118.462 0.003 . 568 72 136 SER H H 7.666 0.001 . 569 72 136 SER HA H 4.299 0.003 . 570 72 136 SER HB2 H 4.009 0.000 . 571 72 136 SER HB3 H 4.027 0.000 . 572 72 136 SER CA C 60.907 0.000 . 573 72 136 SER CB C 63.252 0.015 . 574 72 136 SER N N 112.093 0.003 . 575 73 137 GLY H H 8.323 0.000 . 576 73 137 GLY HA2 H 3.842 0.027 . 577 73 137 GLY HA3 H 4.209 0.005 . 578 73 137 GLY CA C 45.678 0.004 . 579 73 137 GLY N N 106.380 0.001 . 580 74 138 ARG H H 8.015 0.005 . 581 74 138 ARG HB2 H 1.682 0.008 . 582 74 138 ARG HB3 H 2.058 0.033 . 583 74 138 ARG HG2 H 0.927 0.010 . 584 74 138 ARG HG3 H 0.927 0.010 . 585 74 138 ARG HD2 H 2.812 0.040 . 586 74 138 ARG HD3 H 2.812 0.040 . 587 74 138 ARG CB C 32.593 0.021 . 588 74 138 ARG CG C 26.654 0.013 . 589 74 138 ARG CD C 43.447 0.006 . 590 74 138 ARG N N 116.194 0.003 . 591 75 139 ASP H H 7.819 0.012 . 592 75 139 ASP HA H 4.588 0.004 . 593 75 139 ASP HB2 H 2.740 0.002 . 594 75 139 ASP HB3 H 3.420 0.010 . 595 75 139 ASP CB C 41.176 0.012 . 596 75 139 ASP N N 120.240 0.004 . 597 76 140 GLY H H 9.018 0.006 . 598 76 140 GLY HA2 H 3.684 0.003 . 599 76 140 GLY HA3 H 4.311 0.003 . 600 76 140 GLY CA C 45.953 0.006 . 601 76 140 GLY N N 117.537 0.001 . 602 77 141 TYR H H 8.077 0.003 . 603 77 141 TYR HA H 4.303 0.003 . 604 77 141 TYR HB2 H 2.962 0.005 . 605 77 141 TYR HB3 H 3.258 0.005 . 606 77 141 TYR HD1 H 7.086 0.016 . 607 77 141 TYR HD2 H 7.086 0.016 . 608 77 141 TYR HE1 H 6.792 0.007 . 609 77 141 TYR HE2 H 6.792 0.007 . 610 77 141 TYR CA C 58.510 0.015 . 611 77 141 TYR CB C 40.474 0.012 . 612 77 141 TYR CD1 C 132.953 0.005 . 613 77 141 TYR CE1 C 118.410 0.022 . 614 77 141 TYR N N 122.719 0.004 . 615 78 142 ASP H H 7.767 0.001 . 616 78 142 ASP HA H 4.582 0.008 . 617 78 142 ASP HB2 H 2.305 0.004 . 618 78 142 ASP HB3 H 2.595 0.003 . 619 78 142 ASP CB C 41.138 0.009 . 620 78 142 ASP N N 126.685 0.001 . 621 79 143 TYR H H 9.113 0.002 . 622 79 143 TYR HA H 4.597 0.000 . 623 79 143 TYR HB2 H 2.673 0.003 . 624 79 143 TYR HB3 H 3.603 0.005 . 625 79 143 TYR HD1 H 7.087 0.006 . 626 79 143 TYR HD2 H 7.087 0.006 . 627 79 143 TYR HE1 H 6.794 0.004 . 628 79 143 TYR HE2 H 6.794 0.004 . 629 79 143 TYR CB C 39.036 0.025 . 630 79 143 TYR CD1 C 132.935 0.023 . 631 79 143 TYR CE1 C 118.356 0.016 . 632 79 143 TYR N N 129.859 0.007 . 633 80 144 ASP H H 8.379 0.012 . 634 80 144 ASP HA H 4.181 0.004 . 635 80 144 ASP HB2 H 2.343 0.003 . 636 80 144 ASP HB3 H 3.057 0.004 . 637 80 144 ASP CA C 55.202 0.003 . 638 80 144 ASP CB C 40.194 0.015 . 639 80 144 ASP N N 124.792 0.002 . 640 81 145 GLY H H 8.324 0.000 . 641 81 145 GLY HA2 H 3.616 0.003 . 642 81 145 GLY HA3 H 4.191 0.001 . 643 81 145 GLY CA C 45.315 0.006 . 644 81 145 GLY N N 104.234 0.000 . 645 82 146 TYR H H 8.056 0.003 . 646 82 146 TYR HA H 4.223 0.009 . 647 82 146 TYR HB2 H 3.267 0.010 . 648 82 146 TYR HB3 H 3.398 0.002 . 649 82 146 TYR HD1 H 7.152 0.004 . 650 82 146 TYR HD2 H 7.152 0.004 . 651 82 146 TYR HE1 H 6.886 0.003 . 652 82 146 TYR HE2 H 6.886 0.003 . 653 82 146 TYR CA C 57.891 0.025 . 654 82 146 TYR CB C 37.881 0.040 . 655 82 146 TYR CD1 C 133.952 0.007 . 656 82 146 TYR CE1 C 117.857 0.021 . 657 82 146 TYR N N 123.519 0.004 . 658 83 147 ARG H H 8.238 0.003 . 659 83 147 ARG HA H 4.730 0.000 . 660 83 147 ARG HB2 H 1.660 0.004 . 661 83 147 ARG HB3 H 1.782 0.002 . 662 83 147 ARG HG2 H 1.476 0.000 . 663 83 147 ARG HG3 H 1.621 0.043 . 664 83 147 ARG HD2 H 3.235 0.048 . 665 83 147 ARG HD3 H 3.235 0.048 . 666 83 147 ARG CB C 29.236 0.007 . 667 83 147 ARG CG C 27.474 0.014 . 668 83 147 ARG CD C 43.380 0.000 . 669 83 147 ARG N N 122.896 0.003 . 670 84 148 LEU H H 9.435 0.002 . 671 84 148 LEU HA H 4.588 0.000 . 672 84 148 LEU HB2 H 1.403 0.006 . 673 84 148 LEU HB3 H 1.403 0.006 . 674 84 148 LEU HG H 1.667 0.003 . 675 84 148 LEU HD1 H 0.964 0.033 . 676 84 148 LEU HD2 H 0.996 0.004 . 677 84 148 LEU CB C 42.519 0.000 . 678 84 148 LEU CG C 26.748 0.000 . 679 84 148 LEU CD1 C 23.232 0.000 . 680 84 148 LEU CD2 C 25.871 0.000 . 681 84 148 LEU N N 129.275 0.003 . 682 85 149 ARG H H 8.040 0.001 . 683 85 149 ARG HA H 5.074 0.003 . 684 85 149 ARG HB2 H 1.759 0.000 . 685 85 149 ARG HB3 H 1.844 0.000 . 686 85 149 ARG HG2 H 1.729 0.022 . 687 85 149 ARG HG3 H 1.834 0.066 . 688 85 149 ARG HD2 H 3.398 0.004 . 689 85 149 ARG HD3 H 3.398 0.004 . 690 85 149 ARG CA C 54.169 0.035 . 691 85 149 ARG CB C 32.066 0.029 . 692 85 149 ARG CG C 27.343 0.002 . 693 85 149 ARG CD C 43.621 0.000 . 694 85 149 ARG N N 123.768 0.005 . 695 86 150 VAL H H 9.481 0.007 . 696 86 150 VAL HA H 5.498 0.003 . 697 86 150 VAL HB H 2.004 0.005 . 698 86 150 VAL HG1 H 1.065 0.016 . 699 86 150 VAL HG2 H 1.041 0.016 . 700 86 150 VAL CA C 60.858 0.000 . 701 86 150 VAL CB C 33.825 0.000 . 702 86 150 VAL CG1 C 22.870 0.005 . 703 86 150 VAL CG2 C 24.751 0.004 . 704 86 150 VAL N N 127.312 0.002 . 705 87 151 GLU H H 9.009 0.001 . 706 87 151 GLU HA H 4.758 0.007 . 707 87 151 GLU HB2 H 1.939 0.017 . 708 87 151 GLU HB3 H 2.289 0.013 . 709 87 151 GLU HG2 H 2.062 0.005 . 710 87 151 GLU HG3 H 2.285 0.016 . 711 87 151 GLU CB C 34.350 0.036 . 712 87 151 GLU CG C 35.230 0.030 . 713 87 151 GLU N N 121.631 0.009 . 714 88 152 PHE H H 8.740 0.003 . 715 88 152 PHE HA H 5.078 0.006 . 716 88 152 PHE HB2 H 2.882 0.004 . 717 88 152 PHE HB3 H 3.323 0.005 . 718 88 152 PHE HD1 H 7.524 0.008 . 719 88 152 PHE HD2 H 7.524 0.008 . 720 88 152 PHE HE1 H 7.293 0.006 . 721 88 152 PHE HE2 H 7.293 0.006 . 722 88 152 PHE HZ H 7.062 0.004 . 723 88 152 PHE CA C 57.783 0.035 . 724 88 152 PHE CD1 C 131.946 0.048 . 725 88 152 PHE CE1 C 131.791 0.000 . 726 88 152 PHE CZ C 129.472 0.000 . 727 88 152 PHE N N 120.031 0.004 . 728 89 153 PRO HB3 H 2.330 0.000 . 729 89 153 PRO HG2 H 2.013 0.000 . 730 89 153 PRO HG3 H 2.013 0.000 . 731 89 153 PRO HD2 H 4.205 0.002 . 732 89 153 PRO HD3 H 4.386 0.001 . 733 89 153 PRO CG C 28.172 0.000 . 734 89 153 PRO CD C 51.336 0.011 . stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '3D 1H-15N NOESY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 90 1 A H1' H 5.993 0.003 . 2 90 1 A H2 H 8.093 0.001 . 3 90 1 A H2' H 4.810 0.028 . 4 90 1 A H3' H 4.763 0.002 . 5 90 1 A H4' H 4.425 0.003 . 6 90 1 A H5' H 4.378 0.001 . 7 90 1 A H8 H 8.301 0.004 . 8 91 2 A H1' H 6.022 0.007 . 9 91 2 A H2 H 8.161 0.003 . 10 91 2 A H2' H 4.831 0.001 . 11 91 2 A H3' H 4.805 0.013 . 12 91 2 A H4' H 4.528 0.063 . 13 91 2 A H5' H 4.261 0.002 . 14 91 2 A H8 H 8.379 0.004 . 15 92 3 C H1' H 6.013 0.004 . 16 92 3 C H2' H 4.241 0.000 . 17 92 3 C H3' H 4.298 0.001 . 18 92 3 C H4' H 4.654 0.002 . 19 92 3 C H5 H 5.341 0.003 . 20 92 3 C H6 H 7.403 0.005 . 21 93 4 A H1' H 6.001 0.002 . 22 93 4 A H2 H 8.028 0.001 . 23 93 4 A H2' H 4.828 0.003 . 24 93 4 A H3' H 4.785 0.001 . 25 93 4 A H4' H 4.630 0.040 . 26 93 4 A H5' H 4.297 0.001 . 27 93 4 A H5'' H 4.240 0.000 . 28 93 4 A H8 H 8.405 0.001 . 29 94 5 A H1' H 5.970 0.003 . 30 94 5 A H2 H 8.066 0.036 . 31 94 5 A H2' H 4.818 0.003 . 32 94 5 A H3' H 4.696 0.001 . 33 94 5 A H4' H 4.559 0.002 . 34 94 5 A H5' H 4.382 0.002 . 35 94 5 A H5'' H 4.267 0.002 . 36 94 5 A H8 H 8.291 0.004 . 37 95 6 A H1' H 6.051 0.003 . 38 95 6 A H2 H 8.182 0.003 . 39 95 6 A H2' H 4.610 0.003 . 40 95 6 A H3' H 4.530 0.003 . 41 95 6 A H4' H 4.409 0.002 . 42 95 6 A H5' H 4.377 0.001 . 43 95 6 A H5'' H 4.268 0.000 . 44 95 6 A H8 H 8.326 0.001 . stop_ save_