data_16193 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the second qRRM domain of hnRNP F in complex with a AGGGAU G-tract RNA ; _BMRB_accession_number 16193 _BMRB_flat_file_name bmr16193.str _Entry_type new _Submission_date 2009-03-02 _Accession_date 2009-03-02 _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 Allain Frederic H.T. . 2 Dominguez Cyril . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 586 "13C chemical shifts" 357 "15N chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-09 update BMRB 'complete entry citation' 2010-06-15 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 6745 'Backbone 1H, 13C, and 15N chemical shift assignments of human HnRNP F qRRM12' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis of G-tract recognition and encaging by hnRNP F quasi-RRMs.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20526337 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dominguez Cyril . . 2 Fisette Jean-Francois . . 3 Chabot Benoit . . 4 Allain Frederic H.T. . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_name_full 'Nature structural and molecular biology' _Journal_volume 17 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 853 _Page_last 861 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'hnRNP F/AGGGAU G-tract RNA complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'AGGGAU G-tract RNA' $entity_1 'second qRRM of hnRNP F' $entity_2 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common 'AGGGAU G-tract RNA' _Molecular_mass 1955.251 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 6 _Mol_residue_sequence AGGGAU loop_ _Residue_seq_code _Residue_label 1 A 2 G 3 G 4 G 5 A 6 U 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 'second qRRM of hnRNP F' _Molecular_mass 10228.562 _Mol_thiol_state 'not present' loop_ _Biological_function 'regulation of alternative splicing' 'regulation of polyadenylation' stop_ _Details . _Residue_count 92 _Mol_residue_sequence ; NSADSANDGFVRLRGLPFGC TKEEIVQFFSGLEIVPNGIT LPVDPEGKITGEAFVQFASQ ELAEKALGKHKERIGHRYIE VFKSSQEEVRSY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 103 ASN 2 104 SER 3 105 ALA 4 106 ASP 5 107 SER 6 108 ALA 7 109 ASN 8 110 ASP 9 111 GLY 10 112 PHE 11 113 VAL 12 114 ARG 13 115 LEU 14 116 ARG 15 117 GLY 16 118 LEU 17 119 PRO 18 120 PHE 19 121 GLY 20 122 CYS 21 123 THR 22 124 LYS 23 125 GLU 24 126 GLU 25 127 ILE 26 128 VAL 27 129 GLN 28 130 PHE 29 131 PHE 30 132 SER 31 133 GLY 32 134 LEU 33 135 GLU 34 136 ILE 35 137 VAL 36 138 PRO 37 139 ASN 38 140 GLY 39 141 ILE 40 142 THR 41 143 LEU 42 144 PRO 43 145 VAL 44 146 ASP 45 147 PRO 46 148 GLU 47 149 GLY 48 150 LYS 49 151 ILE 50 152 THR 51 153 GLY 52 154 GLU 53 155 ALA 54 156 PHE 55 157 VAL 56 158 GLN 57 159 PHE 58 160 ALA 59 161 SER 60 162 GLN 61 163 GLU 62 164 LEU 63 165 ALA 64 166 GLU 65 167 LYS 66 168 ALA 67 169 LEU 68 170 GLY 69 171 LYS 70 172 HIS 71 173 LYS 72 174 GLU 73 175 ARG 74 176 ILE 75 177 GLY 76 178 HIS 77 179 ARG 78 180 TYR 79 181 ILE 80 182 GLU 81 183 VAL 82 184 PHE 83 185 LYS 84 186 SER 85 187 SER 86 188 GLN 87 189 GLU 88 190 GLU 89 191 VAL 90 192 ARG 91 193 SER 92 194 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-10 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 2HGM "Nmr Structure Of The Second Qrrm Domain Of Human Hnrnp F" 98.91 126 100.00 100.00 2.11e-58 PDB 2KG0 "Structure Of The Second Qrrm Domain Of Hnrnp F In Complex With A Agggau G-Tract Rna" 98.91 126 100.00 100.00 2.11e-58 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_1 Human 9606 Eukaryota Metazoa Homo sapiens $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 'chemical synthesis' . . . . . $entity_2 'recombinant technology' . . . 'BL21 Codon Plus' . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 . mM 1 1.5 'natural abundance' $entity_2 . mM 1 1.5 '[U-13C; U-15N]' NaH2PO4 20 mM . . 'natural abundance' NaCl 50 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 7.0 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_4 _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 temperature 303 . K pH 7.0 . pH pressure 1 . atm 'ionic strength' 70 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm 4.7 internal direct . . . 1.0 water C 13 protons ppm 4.7 internal indirect . . . 0.25 water N 15 protons ppm 4.7 internal indirect . . . 0.1 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_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 'AGGGAU G-tract RNA' _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 6.036 0.003 1 2 1 1 A H2 H 8.066 0.011 1 3 1 1 A H2' H 4.805 0.006 1 4 1 1 A H3' H 4.777 0.004 1 5 1 1 A H4' H 4.473 0.005 1 6 1 1 A H5' H 3.835 0.003 1 7 1 1 A H5'' H 3.835 0.003 1 8 1 1 A H8 H 8.254 0.004 1 9 2 2 G H1 H 11.437 0.012 1 10 2 2 G H1' H 5.720 0.002 1 11 2 2 G H2' H 4.707 0.002 1 12 2 2 G H3' H 4.839 0.007 1 13 2 2 G H4' H 4.462 0.004 1 14 2 2 G H5'' H 4.178 0.006 1 15 2 2 G H8 H 8.293 0.005 1 16 3 3 G H1 H 11.440 0.015 1 17 3 3 G H1' H 5.819 0.003 1 18 3 3 G H2' H 4.856 0.001 1 19 3 3 G H4' H 3.944 0.005 1 20 3 3 G H5' H 3.823 0.010 1 21 3 3 G H5'' H 3.038 0.010 1 22 3 3 G H8 H 8.120 0.004 1 23 4 4 G H1' H 5.921 0.004 1 24 4 4 G H2' H 5.010 0.008 1 25 4 4 G H3' H 5.214 0.011 1 26 4 4 G H4' H 4.409 0.003 1 27 4 4 G H5' H 4.750 0.014 1 28 4 4 G H5'' H 4.167 0.005 1 29 4 4 G H8 H 7.922 0.004 1 30 5 5 A H1' H 6.076 0.005 1 31 5 5 A H2 H 8.085 0.006 1 32 5 5 A H2' H 4.766 0.002 1 33 5 5 A H3' H 4.708 0.004 1 34 5 5 A H4' H 4.545 0.020 1 35 5 5 A H5' H 4.346 0.009 1 36 5 5 A H5'' H 4.272 0.007 1 37 5 5 A H8 H 8.427 0.005 1 38 6 6 U H1' H 5.740 0.003 1 39 6 6 U H2' H 4.139 0.014 1 40 6 6 U H3' H 4.187 0.010 1 41 6 6 U H4' H 4.278 0.007 1 42 6 6 U H5 H 5.560 0.011 1 43 6 6 U H5' H 4.765 0.006 1 44 6 6 U H5'' H 4.721 0.010 1 45 6 6 U H6 H 7.661 0.004 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 'second qRRM of hnRNP F' _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 1 103 1 ASN H H 8.304 0.05 1 2 103 1 ASN N N 116.776 0.2 1 3 105 3 ALA H H 8.287 0.05 1 4 105 3 ALA HB H 1.419 0.05 1 5 105 3 ALA N N 124.911 0.2 1 6 106 4 ASP H H 8.193 0.05 1 7 106 4 ASP N N 118.999 0.2 1 8 107 5 SER H H 8.152 0.05 1 9 107 5 SER C C 174.409 0.2 1 10 107 5 SER N N 115.883 0.2 1 11 108 6 ALA H H 8.260 0.05 1 12 108 6 ALA HA H 4.306 0.05 1 13 108 6 ALA HB H 1.419 0.05 1 14 108 6 ALA C C 177.590 0.2 1 15 108 6 ALA CA C 52.910 0.2 1 16 108 6 ALA CB C 19.229 0.2 1 17 108 6 ALA N N 125.347 0.2 1 18 109 7 ASN H H 8.359 0.05 1 19 109 7 ASN HA H 4.832 0.05 1 20 109 7 ASN HB2 H 2.892 0.05 2 21 109 7 ASN HB3 H 2.767 0.05 2 22 109 7 ASN HD21 H 7.619 0.05 2 23 109 7 ASN HD22 H 6.911 0.05 2 24 109 7 ASN C C 174.643 0.2 1 25 109 7 ASN CA C 53.270 0.2 1 26 109 7 ASN CB C 38.966 0.2 1 27 109 7 ASN N N 117.785 0.2 1 28 109 7 ASN ND2 N 112.895 0.2 1 29 110 8 ASP H H 8.140 0.05 1 30 110 8 ASP HA H 4.807 0.05 1 31 110 8 ASP HB2 H 2.822 0.05 2 32 110 8 ASP HB3 H 2.822 0.05 2 33 110 8 ASP C C 176.470 0.2 1 34 110 8 ASP CA C 53.925 0.2 1 35 110 8 ASP CB C 41.935 0.2 1 36 110 8 ASP N N 119.299 0.2 1 37 111 9 GLY H H 8.503 0.05 1 38 111 9 GLY HA2 H 3.843 0.05 1 39 111 9 GLY HA3 H 3.700 0.05 2 40 111 9 GLY C C 173.923 0.2 1 41 111 9 GLY CA C 45.791 0.2 1 42 111 9 GLY N N 107.077 0.2 1 43 112 10 PHE H H 8.510 0.05 1 44 112 10 PHE HA H 5.367 0.05 1 45 112 10 PHE HB2 H 2.792 0.05 2 46 112 10 PHE HB3 H 2.593 0.05 2 47 112 10 PHE HD1 H 7.064 0.05 3 48 112 10 PHE HD2 H 7.064 0.05 3 49 112 10 PHE HE1 H 7.256 0.05 3 50 112 10 PHE HE2 H 7.256 0.05 3 51 112 10 PHE HZ H 7.108 0.05 1 52 112 10 PHE C C 177.576 0.2 1 53 112 10 PHE CA C 59.271 0.2 1 54 112 10 PHE CB C 41.826 0.2 1 55 112 10 PHE N N 118.981 0.2 1 56 113 11 VAL H H 9.274 0.05 1 57 113 11 VAL HA H 4.945 0.05 1 58 113 11 VAL HB H 2.251 0.05 1 59 113 11 VAL HG1 H 0.903 0.05 1 60 113 11 VAL HG2 H 0.909 0.05 1 61 113 11 VAL C C 173.002 0.2 1 62 113 11 VAL CA C 60.036 0.2 1 63 113 11 VAL CB C 35.417 0.2 1 64 113 11 VAL CG1 C 21.694 0.2 2 65 113 11 VAL CG2 C 21.728 0.2 2 66 113 11 VAL N N 116.257 0.2 1 67 114 12 ARG H H 9.513 0.05 1 68 114 12 ARG HA H 5.250 0.05 1 69 114 12 ARG HB2 H 1.752 0.05 2 70 114 12 ARG HB3 H 1.670 0.05 2 71 114 12 ARG HD2 H 3.202 0.05 2 72 114 12 ARG HD3 H 3.073 0.05 2 73 114 12 ARG HE H 7.516 0.05 1 74 114 12 ARG HG2 H 1.179 0.05 2 75 114 12 ARG HG3 H 1.011 0.05 2 76 114 12 ARG C C 173.793 0.2 1 77 114 12 ARG CA C 53.330 0.2 1 78 114 12 ARG CB C 34.637 0.2 1 79 114 12 ARG CD C 43.513 0.2 1 80 114 12 ARG CG C 27.576 0.2 1 81 114 12 ARG N N 123.956 0.2 1 82 114 12 ARG NE N 83.778 0.2 1 83 115 13 LEU H H 9.122 0.05 1 84 115 13 LEU HA H 5.733 0.05 1 85 115 13 LEU HB2 H 1.417 0.05 2 86 115 13 LEU HB3 H 1.221 0.05 2 87 115 13 LEU HD1 H 0.955 0.05 1 88 115 13 LEU HD2 H 0.842 0.05 1 89 115 13 LEU HG H 1.656 0.05 1 90 115 13 LEU C C 176.978 0.2 1 91 115 13 LEU CA C 52.131 0.2 1 92 115 13 LEU CB C 44.100 0.2 1 93 115 13 LEU CD1 C 25.432 0.2 2 94 115 13 LEU CD2 C 25.748 0.2 2 95 115 13 LEU CG C 28.152 0.2 1 96 115 13 LEU N N 123.359 0.2 1 97 116 14 ARG H H 8.859 0.05 1 98 116 14 ARG HA H 4.670 0.05 1 99 116 14 ARG HB2 H 1.955 0.05 2 100 116 14 ARG HB3 H 1.574 0.05 2 101 116 14 ARG HD2 H 2.810 0.05 2 102 116 14 ARG HD3 H 2.339 0.05 2 103 116 14 ARG HE H 7.795 0.05 1 104 116 14 ARG HG2 H 1.509 0.05 2 105 116 14 ARG HG3 H 1.509 0.05 2 106 116 14 ARG C C 173.953 0.2 1 107 116 14 ARG CA C 56.451 0.2 1 108 116 14 ARG CB C 35.302 0.2 1 109 116 14 ARG CD C 44.767 0.2 1 110 116 14 ARG CG C 26.904 0.2 1 111 116 14 ARG N N 119.341 0.2 1 112 116 14 ARG NE N 83.431 0.2 1 113 117 15 GLY H H 7.733 0.05 1 114 117 15 GLY HA2 H 4.613 0.05 1 115 117 15 GLY HA3 H 3.567 0.05 2 116 117 15 GLY C C 174.045 0.2 1 117 117 15 GLY CA C 45.571 0.2 1 118 117 15 GLY N N 113.242 0.2 1 119 118 16 LEU H H 8.369 0.05 1 120 118 16 LEU HA H 3.724 0.05 1 121 118 16 LEU HB2 H 1.207 0.05 2 122 118 16 LEU HB3 H 1.096 0.05 2 123 118 16 LEU HD1 H 0.525 0.05 1 124 118 16 LEU HD2 H 0.578 0.05 1 125 118 16 LEU HG H 1.336 0.05 1 126 118 16 LEU CA C 53.608 0.2 1 127 118 16 LEU CB C 40.963 0.2 1 128 118 16 LEU CD1 C 26.760 0.2 2 129 118 16 LEU CD2 C 23.513 0.2 2 130 118 16 LEU CG C 26.955 0.2 1 131 118 16 LEU N N 118.503 0.2 1 132 119 17 PRO HA H 4.587 0.05 1 133 119 17 PRO HB2 H 2.109 0.05 2 134 119 17 PRO HB3 H 1.958 0.05 2 135 119 17 PRO HD2 H 3.349 0.05 2 136 119 17 PRO HD3 H 3.169 0.05 2 137 119 17 PRO HG2 H 1.964 0.05 2 138 119 17 PRO HG3 H 1.773 0.05 2 139 119 17 PRO C C 176.633 0.2 1 140 119 17 PRO CA C 61.799 0.2 1 141 119 17 PRO CB C 31.824 0.2 1 142 119 17 PRO CD C 50.405 0.2 1 143 119 17 PRO CG C 27.538 0.2 1 144 120 18 PHE H H 8.188 0.05 1 145 120 18 PHE HA H 4.412 0.05 1 146 120 18 PHE HB2 H 3.148 0.05 2 147 120 18 PHE HB3 H 2.651 0.05 2 148 120 18 PHE HD1 H 6.803 0.05 3 149 120 18 PHE HD2 H 6.803 0.05 3 150 120 18 PHE HE1 H 6.537 0.05 3 151 120 18 PHE HE2 H 6.537 0.05 3 152 120 18 PHE HZ H 6.620 0.05 1 153 120 18 PHE C C 177.046 0.2 1 154 120 18 PHE CA C 59.358 0.2 1 155 120 18 PHE CB C 37.285 0.2 1 156 120 18 PHE N N 122.465 0.2 1 157 121 19 GLY H H 8.535 0.05 1 158 121 19 GLY HA2 H 4.037 0.05 1 159 121 19 GLY HA3 H 3.962 0.05 2 160 121 19 GLY C C 173.886 0.2 1 161 121 19 GLY CA C 44.878 0.2 1 162 121 19 GLY N N 109.617 0.2 1 163 122 20 CYS H H 7.675 0.05 1 164 122 20 CYS HA H 4.324 0.05 1 165 122 20 CYS HB2 H 3.042 0.05 2 166 122 20 CYS HB3 H 2.597 0.05 2 167 122 20 CYS C C 173.482 0.2 1 168 122 20 CYS CA C 60.711 0.2 1 169 122 20 CYS CB C 27.536 0.2 1 170 122 20 CYS N N 120.564 0.2 1 171 123 21 THR H H 8.250 0.05 1 172 123 21 THR HA H 4.766 0.05 1 173 123 21 THR HG2 H 1.335 0.05 1 174 123 21 THR C C 176.207 0.2 1 175 123 21 THR CA C 59.710 0.2 1 176 123 21 THR CG2 C 21.740 0.2 1 177 123 21 THR N N 116.354 0.2 1 178 124 22 LYS H H 8.984 0.05 1 179 124 22 LYS HA H 3.807 0.05 1 180 124 22 LYS HB2 H 1.819 0.05 2 181 124 22 LYS HB3 H 1.819 0.05 2 182 124 22 LYS HD2 H 1.754 0.05 2 183 124 22 LYS HD3 H 1.754 0.05 2 184 124 22 LYS HE2 H 3.052 0.05 2 185 124 22 LYS HE3 H 2.912 0.05 2 186 124 22 LYS HG2 H 1.677 0.05 2 187 124 22 LYS HG3 H 1.173 0.05 2 188 124 22 LYS C C 178.334 0.2 1 189 124 22 LYS CA C 61.030 0.2 1 190 124 22 LYS CB C 32.000 0.2 1 191 124 22 LYS CD C 29.765 0.2 1 192 124 22 LYS CE C 42.211 0.2 1 193 124 22 LYS CG C 27.186 0.2 1 194 124 22 LYS N N 119.623 0.2 1 195 125 23 GLU H H 8.730 0.05 1 196 125 23 GLU HA H 3.877 0.05 1 197 125 23 GLU HB2 H 2.076 0.05 2 198 125 23 GLU HB3 H 1.880 0.05 2 199 125 23 GLU HG2 H 2.457 0.05 2 200 125 23 GLU HG3 H 2.230 0.05 2 201 125 23 GLU C C 179.271 0.2 1 202 125 23 GLU CA C 60.584 0.2 1 203 125 23 GLU CB C 28.587 0.2 1 204 125 23 GLU CG C 37.197 0.2 1 205 125 23 GLU N N 118.201 0.2 1 206 126 24 GLU H H 7.683 0.05 1 207 126 24 GLU HA H 3.948 0.05 1 208 126 24 GLU HB2 H 2.413 0.05 2 209 126 24 GLU HB3 H 1.849 0.05 2 210 126 24 GLU HG2 H 2.241 0.05 2 211 126 24 GLU HG3 H 2.241 0.05 2 212 126 24 GLU C C 179.604 0.2 1 213 126 24 GLU CA C 59.613 0.2 1 214 126 24 GLU CB C 30.300 0.2 1 215 126 24 GLU CG C 38.151 0.2 1 216 126 24 GLU N N 118.948 0.2 1 217 127 25 ILE H H 7.371 0.05 1 218 127 25 ILE HA H 3.466 0.05 1 219 127 25 ILE HB H 2.155 0.05 1 220 127 25 ILE HD1 H 0.611 0.05 1 221 127 25 ILE HG12 H 1.586 0.05 2 222 127 25 ILE HG13 H 1.014 0.05 2 223 127 25 ILE HG2 H 0.906 0.05 1 224 127 25 ILE C C 176.784 0.2 1 225 127 25 ILE CA C 65.234 0.2 1 226 127 25 ILE CB C 37.390 0.2 1 227 127 25 ILE CD1 C 14.138 0.2 1 228 127 25 ILE CG1 C 29.089 0.2 1 229 127 25 ILE CG2 C 18.167 0.2 1 230 127 25 ILE N N 122.318 0.2 1 231 128 26 VAL H H 8.052 0.05 1 232 128 26 VAL HA H 3.549 0.05 1 233 128 26 VAL HB H 2.190 0.05 1 234 128 26 VAL HG1 H 1.014 0.05 1 235 128 26 VAL HG2 H 0.921 0.05 1 236 128 26 VAL C C 179.340 0.2 1 237 128 26 VAL CA C 67.123 0.2 1 238 128 26 VAL CB C 31.605 0.2 1 239 128 26 VAL CG1 C 23.026 0.2 2 240 128 26 VAL CG2 C 20.832 0.2 2 241 128 26 VAL N N 120.981 0.2 1 242 129 27 GLN H H 7.673 0.05 1 243 129 27 GLN HA H 4.018 0.05 1 244 129 27 GLN HB2 H 2.101 0.05 2 245 129 27 GLN HB3 H 2.101 0.05 2 246 129 27 GLN HE21 H 7.500 0.05 2 247 129 27 GLN HE22 H 6.823 0.05 2 248 129 27 GLN HG2 H 2.457 0.05 2 249 129 27 GLN HG3 H 2.457 0.05 2 250 129 27 GLN C C 179.172 0.2 1 251 129 27 GLN CA C 57.947 0.2 1 252 129 27 GLN CB C 28.268 0.2 1 253 129 27 GLN CG C 33.571 0.2 1 254 129 27 GLN N N 115.790 0.2 1 255 129 27 GLN NE2 N 112.210 0.2 1 256 130 28 PHE H H 8.038 0.05 1 257 130 28 PHE HA H 4.160 0.05 1 258 130 28 PHE HB2 H 2.971 0.05 2 259 130 28 PHE HB3 H 2.971 0.05 2 260 130 28 PHE HD1 H 6.136 0.05 3 261 130 28 PHE HD2 H 6.136 0.05 3 262 130 28 PHE HE1 H 6.588 0.05 3 263 130 28 PHE HE2 H 6.588 0.05 3 264 130 28 PHE HZ H 7.024 0.05 1 265 130 28 PHE C C 175.991 0.2 1 266 130 28 PHE CA C 60.784 0.2 1 267 130 28 PHE CB C 39.234 0.2 1 268 130 28 PHE CD1 C 128.935 0.2 3 269 130 28 PHE CE1 C 128.277 0.2 3 270 130 28 PHE CZ C 127.799 0.2 1 271 130 28 PHE N N 124.538 0.2 1 272 131 29 PHE H H 7.383 0.05 1 273 131 29 PHE HA H 4.824 0.05 1 274 131 29 PHE HB2 H 3.982 0.05 2 275 131 29 PHE HB3 H 2.880 0.05 2 276 131 29 PHE HD1 H 7.321 0.05 3 277 131 29 PHE HD2 H 7.321 0.05 3 278 131 29 PHE HE1 H 7.462 0.05 3 279 131 29 PHE HE2 H 7.462 0.05 3 280 131 29 PHE HZ H 7.626 0.05 1 281 131 29 PHE C C 174.637 0.2 1 282 131 29 PHE CA C 56.246 0.2 1 283 131 29 PHE CB C 38.249 0.2 1 284 131 29 PHE CD1 C 129.256 0.2 3 285 131 29 PHE CE1 C 129.100 0.2 3 286 131 29 PHE N N 114.409 0.2 1 287 132 30 SER H H 7.034 0.05 1 288 132 30 SER HA H 4.104 0.05 1 289 132 30 SER HB2 H 4.091 0.05 2 290 132 30 SER HB3 H 3.824 0.05 2 291 132 30 SER C C 176.134 0.2 1 292 132 30 SER CA C 60.642 0.2 1 293 132 30 SER CB C 63.065 0.2 1 294 132 30 SER N N 113.673 0.2 1 295 133 31 GLY H H 8.889 0.05 1 296 133 31 GLY HA2 H 4.257 0.05 1 297 133 31 GLY HA3 H 3.637 0.05 2 298 133 31 GLY C C 173.560 0.2 1 299 133 31 GLY CA C 44.968 0.2 1 300 133 31 GLY N N 114.606 0.2 1 301 134 32 LEU H H 8.334 0.05 1 302 134 32 LEU HA H 4.603 0.05 1 303 134 32 LEU HB2 H 2.282 0.05 2 304 134 32 LEU HB3 H 1.061 0.05 2 305 134 32 LEU HD1 H 0.587 0.05 1 306 134 32 LEU HD2 H 0.658 0.05 1 307 134 32 LEU HG H 1.457 0.05 1 308 134 32 LEU C C 175.217 0.2 1 309 134 32 LEU CA C 53.618 0.2 1 310 134 32 LEU CB C 43.087 0.2 1 311 134 32 LEU CD1 C 25.295 0.2 2 312 134 32 LEU CD2 C 24.075 0.2 2 313 134 32 LEU CG C 26.823 0.2 1 314 134 32 LEU N N 121.755 0.2 1 315 135 33 GLU H H 7.464 0.05 1 316 135 33 GLU HA H 4.063 0.05 1 317 135 33 GLU HB2 H 1.900 0.05 2 318 135 33 GLU HB3 H 1.900 0.05 2 319 135 33 GLU HG2 H 2.164 0.05 2 320 135 33 GLU HG3 H 1.900 0.05 2 321 135 33 GLU C C 174.120 0.2 1 322 135 33 GLU CA C 58.398 0.2 1 323 135 33 GLU CB C 30.112 0.2 1 324 135 33 GLU CG C 35.891 0.2 1 325 135 33 GLU N N 123.709 0.2 1 326 136 34 ILE H H 8.350 0.05 1 327 136 34 ILE HA H 3.895 0.05 1 328 136 34 ILE HB H 1.442 0.05 1 329 136 34 ILE HD1 H 0.779 0.05 1 330 136 34 ILE HG12 H 1.764 0.05 2 331 136 34 ILE HG13 H -0.186 0.05 2 332 136 34 ILE HG2 H 0.724 0.05 1 333 136 34 ILE C C 176.958 0.2 1 334 136 34 ILE CA C 60.738 0.2 1 335 136 34 ILE CB C 39.718 0.2 1 336 136 34 ILE CD1 C 14.966 0.2 1 337 136 34 ILE CG1 C 28.743 0.2 1 338 136 34 ILE CG2 C 15.947 0.2 1 339 136 34 ILE N N 131.375 0.2 1 340 137 35 VAL H H 7.750 0.05 1 341 137 35 VAL HA H 4.244 0.05 1 342 137 35 VAL HB H 2.092 0.05 1 343 137 35 VAL HG1 H 0.705 0.05 1 344 137 35 VAL HG2 H 1.331 0.05 1 345 137 35 VAL CA C 61.175 0.2 1 346 137 35 VAL CB C 29.631 0.2 1 347 137 35 VAL CG1 C 20.785 0.2 2 348 137 35 VAL CG2 C 18.746 0.2 2 349 137 35 VAL N N 122.600 0.2 1 350 138 36 PRO HA H 4.236 0.05 1 351 138 36 PRO HB2 H 2.224 0.05 2 352 138 36 PRO HB3 H 1.719 0.05 2 353 138 36 PRO HD2 H 3.840 0.05 2 354 138 36 PRO HD3 H 3.492 0.05 2 355 138 36 PRO HG2 H 2.061 0.05 2 356 138 36 PRO HG3 H 1.925 0.05 2 357 138 36 PRO C C 177.682 0.2 1 358 138 36 PRO CA C 63.859 0.2 1 359 138 36 PRO CB C 31.343 0.2 1 360 138 36 PRO CD C 50.385 0.2 1 361 138 36 PRO CG C 28.116 0.2 1 362 139 37 ASN H H 9.070 0.05 1 363 139 37 ASN HA H 4.468 0.05 1 364 139 37 ASN HB2 H 3.030 0.05 2 365 139 37 ASN HB3 H 2.789 0.05 2 366 139 37 ASN HD21 H 7.599 0.05 2 367 139 37 ASN HD22 H 6.906 0.05 2 368 139 37 ASN C C 176.697 0.2 1 369 139 37 ASN CA C 54.418 0.2 1 370 139 37 ASN CB C 37.383 0.2 1 371 139 37 ASN N N 118.202 0.2 1 372 139 37 ASN ND2 N 113.986 0.2 1 373 140 38 GLY H H 8.028 0.05 1 374 140 38 GLY HA2 H 4.031 0.05 1 375 140 38 GLY HA3 H 3.528 0.05 2 376 140 38 GLY C C 173.883 0.2 1 377 140 38 GLY CA C 46.641 0.2 1 378 140 38 GLY N N 104.369 0.2 1 379 141 39 ILE H H 7.781 0.05 1 380 141 39 ILE HA H 4.885 0.05 1 381 141 39 ILE HB H 1.680 0.05 1 382 141 39 ILE HD1 H 0.899 0.05 1 383 141 39 ILE HG12 H 1.617 0.05 2 384 141 39 ILE HG13 H 0.803 0.05 2 385 141 39 ILE HG2 H 0.779 0.05 1 386 141 39 ILE C C 175.187 0.2 1 387 141 39 ILE CA C 60.687 0.2 1 388 141 39 ILE CB C 39.765 0.2 1 389 141 39 ILE CD1 C 15.005 0.2 1 390 141 39 ILE CG1 C 28.365 0.2 1 391 141 39 ILE CG2 C 18.102 0.2 1 392 141 39 ILE N N 119.824 0.2 1 393 142 40 THR H H 9.399 0.05 1 394 142 40 THR HA H 4.428 0.05 1 395 142 40 THR HB H 4.178 0.05 1 396 142 40 THR HG2 H 1.165 0.05 1 397 142 40 THR C C 172.993 0.2 1 398 142 40 THR CA C 62.378 0.2 1 399 142 40 THR CB C 70.174 0.2 1 400 142 40 THR CG2 C 20.802 0.2 1 401 142 40 THR N N 126.238 0.2 1 402 143 41 LEU H H 8.976 0.05 1 403 143 41 LEU HA H 5.090 0.05 1 404 143 41 LEU HB2 H 1.770 0.05 2 405 143 41 LEU HB3 H 1.269 0.05 2 406 143 41 LEU HD1 H 0.753 0.05 1 407 143 41 LEU HD2 H 0.757 0.05 1 408 143 41 LEU HG H 1.431 0.05 1 409 143 41 LEU CA C 51.473 0.2 1 410 143 41 LEU CB C 43.650 0.2 1 411 143 41 LEU CD1 C 25.531 0.2 2 412 143 41 LEU CD2 C 25.578 0.2 2 413 143 41 LEU CG C 27.062 0.2 1 414 143 41 LEU N N 130.269 0.2 1 415 144 42 PRO HA H 4.393 0.05 1 416 144 42 PRO HB2 H 2.277 0.05 2 417 144 42 PRO HB3 H 2.015 0.05 2 418 144 42 PRO HD2 H 4.068 0.05 2 419 144 42 PRO HD3 H 3.631 0.05 2 420 144 42 PRO HG2 H 1.948 0.05 2 421 144 42 PRO HG3 H 1.786 0.05 2 422 144 42 PRO C C 175.872 0.2 1 423 144 42 PRO CA C 63.100 0.2 1 424 144 42 PRO CB C 32.691 0.2 1 425 144 42 PRO CD C 50.956 0.2 1 426 144 42 PRO CG C 27.358 0.2 1 427 145 43 VAL H H 8.039 0.05 1 428 145 43 VAL HA H 4.971 0.05 1 429 145 43 VAL HB H 1.837 0.05 1 430 145 43 VAL HG1 H 0.844 0.05 1 431 145 43 VAL HG2 H 0.907 0.05 1 432 145 43 VAL C C 175.531 0.2 1 433 145 43 VAL CA C 59.072 0.2 1 434 145 43 VAL CB C 35.682 0.2 1 435 145 43 VAL CG1 C 21.457 0.2 2 436 145 43 VAL CG2 C 18.975 0.2 2 437 145 43 VAL N N 114.756 0.2 1 438 146 44 ASP H H 8.951 0.05 1 439 146 44 ASP HA H 4.728 0.05 1 440 146 44 ASP HB2 H 3.275 0.05 2 441 146 44 ASP HB3 H 2.537 0.05 2 442 146 44 ASP CB C 40.401 0.2 1 443 146 44 ASP N N 125.385 0.2 1 444 147 45 PRO HA H 4.323 0.05 1 445 147 45 PRO HB2 H 2.409 0.05 2 446 147 45 PRO HB3 H 1.819 0.05 2 447 147 45 PRO HD2 H 3.865 0.05 2 448 147 45 PRO HD3 H 3.635 0.05 2 449 147 45 PRO HG2 H 2.070 0.05 2 450 147 45 PRO HG3 H 1.903 0.05 2 451 147 45 PRO C C 177.455 0.2 1 452 147 45 PRO CA C 65.333 0.2 1 453 147 45 PRO CB C 31.982 0.2 1 454 147 45 PRO CD C 51.406 0.2 1 455 147 45 PRO CG C 28.002 0.2 1 456 148 46 GLU H H 8.070 0.05 1 457 148 46 GLU HA H 4.347 0.05 1 458 148 46 GLU HB2 H 2.174 0.05 2 459 148 46 GLU HB3 H 2.008 0.05 2 460 148 46 GLU HG2 H 2.170 0.05 2 461 148 46 GLU HG3 H 2.170 0.05 2 462 148 46 GLU C C 176.926 0.2 1 463 148 46 GLU CA C 55.650 0.2 1 464 148 46 GLU CB C 29.977 0.2 1 465 148 46 GLU CG C 36.848 0.2 1 466 148 46 GLU N N 114.948 0.2 1 467 149 47 GLY H H 8.393 0.05 1 468 149 47 GLY HA2 H 4.191 0.05 1 469 149 47 GLY HA3 H 3.479 0.05 2 470 149 47 GLY C C 173.674 0.2 1 471 149 47 GLY CA C 45.296 0.2 1 472 149 47 GLY N N 109.007 0.2 1 473 150 48 LYS H H 8.179 0.05 1 474 150 48 LYS HA H 4.401 0.05 1 475 150 48 LYS HB2 H 1.727 0.05 2 476 150 48 LYS HB3 H 1.661 0.05 2 477 150 48 LYS HD2 H 1.289 0.05 2 478 150 48 LYS HD3 H 1.162 0.05 2 479 150 48 LYS HE2 H 2.448 0.05 2 480 150 48 LYS HE3 H 2.332 0.05 2 481 150 48 LYS HG2 H 1.298 0.05 2 482 150 48 LYS HG3 H 1.181 0.05 2 483 150 48 LYS C C 176.384 0.2 1 484 150 48 LYS CA C 55.202 0.2 1 485 150 48 LYS CB C 32.920 0.2 1 486 150 48 LYS CD C 28.922 0.2 1 487 150 48 LYS CE C 41.361 0.2 1 488 150 48 LYS CG C 24.174 0.2 1 489 150 48 LYS N N 123.636 0.2 1 490 151 49 ILE H H 8.400 0.05 1 491 151 49 ILE HA H 4.636 0.05 1 492 151 49 ILE HB H 2.597 0.05 1 493 151 49 ILE HD1 H 0.856 0.05 1 494 151 49 ILE HG12 H 1.517 0.05 2 495 151 49 ILE HG13 H 1.446 0.05 2 496 151 49 ILE HG2 H 1.022 0.05 1 497 151 49 ILE C C 176.905 0.2 1 498 151 49 ILE CA C 61.994 0.2 1 499 151 49 ILE CB C 37.284 0.2 1 500 151 49 ILE CD1 C 14.534 0.2 1 501 151 49 ILE CG1 C 26.399 0.2 1 502 151 49 ILE CG2 C 17.971 0.2 1 503 151 49 ILE N N 120.487 0.2 1 504 152 50 THR H H 8.035 0.05 1 505 152 50 THR HA H 4.383 0.05 1 506 152 50 THR HB H 4.449 0.05 1 507 152 50 THR HG2 H 1.161 0.05 1 508 152 50 THR C C 177.084 0.2 1 509 152 50 THR CA C 62.800 0.2 1 510 152 50 THR CB C 69.495 0.2 1 511 152 50 THR CG2 C 22.099 0.2 1 512 152 50 THR N N 112.834 0.2 1 513 153 51 GLY H H 8.629 0.05 1 514 153 51 GLY HA2 H 4.573 0.05 1 515 153 51 GLY HA3 H 3.341 0.05 2 516 153 51 GLY C C 172.464 0.2 1 517 153 51 GLY CA C 44.810 0.2 1 518 153 51 GLY N N 108.535 0.2 1 519 154 52 GLU H H 7.513 0.05 1 520 154 52 GLU HA H 5.210 0.05 1 521 154 52 GLU HB2 H 1.799 0.05 2 522 154 52 GLU HB3 H 1.662 0.05 2 523 154 52 GLU HG2 H 2.139 0.05 2 524 154 52 GLU HG3 H 1.973 0.05 2 525 154 52 GLU C C 175.158 0.2 1 526 154 52 GLU CA C 54.130 0.2 1 527 154 52 GLU CB C 33.089 0.2 1 528 154 52 GLU CG C 37.585 0.2 1 529 154 52 GLU N N 119.150 0.2 1 530 155 53 ALA H H 7.926 0.05 1 531 155 53 ALA HA H 4.883 0.05 1 532 155 53 ALA HB H 1.215 0.05 1 533 155 53 ALA C C 174.619 0.2 1 534 155 53 ALA CA C 51.067 0.2 1 535 155 53 ALA CB C 23.912 0.2 1 536 155 53 ALA N N 117.428 0.2 1 537 156 54 PHE H H 8.819 0.05 1 538 156 54 PHE HA H 5.583 0.05 1 539 156 54 PHE HB2 H 3.063 0.05 2 540 156 54 PHE HB3 H 2.844 0.05 2 541 156 54 PHE HD1 H 7.021 0.05 3 542 156 54 PHE HD2 H 7.021 0.05 3 543 156 54 PHE HE1 H 7.068 0.05 3 544 156 54 PHE HE2 H 7.068 0.05 3 545 156 54 PHE HZ H 7.109 0.05 1 546 156 54 PHE C C 174.644 0.2 1 547 156 54 PHE CA C 56.843 0.2 1 548 156 54 PHE CB C 42.812 0.2 1 549 156 54 PHE N N 117.030 0.2 1 550 157 55 VAL H H 9.103 0.05 1 551 157 55 VAL HA H 4.690 0.05 1 552 157 55 VAL HB H 1.529 0.05 1 553 157 55 VAL HG1 H 0.784 0.05 1 554 157 55 VAL HG2 H -0.080 0.05 1 555 157 55 VAL C C 172.511 0.2 1 556 157 55 VAL CB C 34.862 0.2 1 557 157 55 VAL CG1 C 21.930 0.2 2 558 157 55 VAL CG2 C 22.601 0.2 2 559 157 55 VAL N N 123.031 0.2 1 560 158 56 GLN H H 8.326 0.05 1 561 158 56 GLN HA H 4.006 0.05 1 562 158 56 GLN HB2 H 1.639 0.05 2 563 158 56 GLN HB3 H 0.797 0.05 2 564 158 56 GLN HE21 H 7.397 0.05 2 565 158 56 GLN HE22 H 6.603 0.05 2 566 158 56 GLN HG2 H 1.718 0.05 2 567 158 56 GLN HG3 H 0.914 0.05 2 568 158 56 GLN C C 174.005 0.2 1 569 158 56 GLN CA C 53.609 0.2 1 570 158 56 GLN CB C 28.471 0.2 1 571 158 56 GLN CG C 32.599 0.2 1 572 158 56 GLN N N 127.373 0.2 1 573 158 56 GLN NE2 N 109.882 0.2 1 574 159 57 PHE H H 8.575 0.05 1 575 159 57 PHE HA H 4.705 0.05 1 576 159 57 PHE HB2 H 3.129 0.05 2 577 159 57 PHE HB3 H 2.812 0.05 2 578 159 57 PHE HD1 H 6.943 0.05 3 579 159 57 PHE HD2 H 6.943 0.05 3 580 159 57 PHE HE1 H 6.563 0.05 3 581 159 57 PHE HE2 H 6.563 0.05 3 582 159 57 PHE C C 176.561 0.2 1 583 159 57 PHE CB C 41.771 0.2 1 584 159 57 PHE CD1 C 128.322 0.2 3 585 159 57 PHE N N 123.974 0.2 1 586 160 58 ALA H H 8.206 0.05 1 587 160 58 ALA HA H 3.819 0.05 1 588 160 58 ALA HB H 1.257 0.05 1 589 160 58 ALA C C 175.514 0.2 1 590 160 58 ALA CA C 53.784 0.2 1 591 160 58 ALA CB C 18.531 0.2 1 592 160 58 ALA N N 118.039 0.2 1 593 161 59 SER H H 7.236 0.05 1 594 161 59 SER HA H 4.702 0.05 1 595 161 59 SER HB2 H 4.246 0.05 2 596 161 59 SER HB3 H 3.937 0.05 2 597 161 59 SER C C 174.119 0.2 1 598 161 59 SER CB C 66.530 0.2 1 599 161 59 SER N N 108.080 0.2 1 600 162 60 GLN H H 9.072 0.05 1 601 162 60 GLN HA H 3.995 0.05 1 602 162 60 GLN HB2 H 2.117 0.05 2 603 162 60 GLN HB3 H 1.997 0.05 2 604 162 60 GLN HE21 H 7.695 0.05 2 605 162 60 GLN HE22 H 6.923 0.05 2 606 162 60 GLN HG2 H 2.433 0.05 2 607 162 60 GLN HG3 H 2.433 0.05 2 608 162 60 GLN C C 177.524 0.2 1 609 162 60 GLN CA C 58.654 0.2 1 610 162 60 GLN CB C 28.124 0.2 1 611 162 60 GLN CG C 33.265 0.2 1 612 162 60 GLN N N 121.980 0.2 1 613 162 60 GLN NE2 N 112.035 0.2 1 614 163 61 GLU H H 8.577 0.05 1 615 163 61 GLU HA H 3.962 0.05 1 616 163 61 GLU HB2 H 2.026 0.05 2 617 163 61 GLU HB3 H 1.857 0.05 2 618 163 61 GLU HG2 H 2.194 0.05 2 619 163 61 GLU HG3 H 2.194 0.05 2 620 163 61 GLU C C 179.482 0.2 1 621 163 61 GLU CA C 59.805 0.2 1 622 163 61 GLU CB C 28.964 0.2 1 623 163 61 GLU CG C 36.596 0.2 1 624 163 61 GLU N N 120.135 0.2 1 625 164 62 LEU H H 7.564 0.05 1 626 164 62 LEU HA H 3.793 0.05 1 627 164 62 LEU HB2 H 1.927 0.05 2 628 164 62 LEU HB3 H 1.086 0.05 2 629 164 62 LEU HD1 H 1.234 0.05 1 630 164 62 LEU HD2 H 0.942 0.05 1 631 164 62 LEU HG H 1.675 0.05 1 632 164 62 LEU C C 177.435 0.2 1 633 164 62 LEU CA C 57.392 0.2 1 634 164 62 LEU CB C 42.512 0.2 1 635 164 62 LEU CD1 C 27.024 0.2 2 636 164 62 LEU CD2 C 24.063 0.2 2 637 164 62 LEU CG C 27.356 0.2 1 638 164 62 LEU N N 119.910 0.2 1 639 165 63 ALA H H 7.183 0.05 1 640 165 63 ALA HA H 3.315 0.05 1 641 165 63 ALA HB H 1.378 0.05 1 642 165 63 ALA C C 178.725 0.2 1 643 165 63 ALA CA C 54.508 0.2 1 644 165 63 ALA CB C 17.855 0.2 1 645 165 63 ALA N N 120.852 0.2 1 646 166 64 GLU H H 7.951 0.05 1 647 166 64 GLU HA H 3.862 0.05 1 648 166 64 GLU HB2 H 2.071 0.05 2 649 166 64 GLU HB3 H 1.993 0.05 2 650 166 64 GLU HG2 H 2.342 0.05 2 651 166 64 GLU HG3 H 2.230 0.05 2 652 166 64 GLU C C 180.308 0.2 1 653 166 64 GLU CA C 59.139 0.2 1 654 166 64 GLU CB C 28.906 0.2 1 655 166 64 GLU CG C 36.419 0.2 1 656 166 64 GLU N N 116.066 0.2 1 657 167 65 LYS H H 7.527 0.05 1 658 167 65 LYS HA H 3.926 0.05 1 659 167 65 LYS HB2 H 1.863 0.05 2 660 167 65 LYS HB3 H 1.717 0.05 2 661 167 65 LYS HD2 H 1.562 0.05 2 662 167 65 LYS HD3 H 1.504 0.05 2 663 167 65 LYS HE2 H 2.856 0.05 2 664 167 65 LYS HE3 H 2.856 0.05 2 665 167 65 LYS HG2 H 1.556 0.05 2 666 167 65 LYS HG3 H 1.375 0.05 2 667 167 65 LYS C C 180.305 0.2 1 668 167 65 LYS CA C 59.043 0.2 1 669 167 65 LYS CB C 32.210 0.2 1 670 167 65 LYS CD C 29.190 0.2 1 671 167 65 LYS CE C 41.963 0.2 1 672 167 65 LYS CG C 25.573 0.2 1 673 167 65 LYS N N 120.498 0.2 1 674 168 66 ALA H H 7.941 0.05 1 675 168 66 ALA HA H 3.574 0.05 1 676 168 66 ALA HB H 0.768 0.05 1 677 168 66 ALA C C 178.776 0.2 1 678 168 66 ALA CA C 54.961 0.2 1 679 168 66 ALA CB C 19.414 0.2 1 680 168 66 ALA N N 124.749 0.2 1 681 169 67 LEU H H 7.240 0.05 1 682 169 67 LEU HA H 3.859 0.05 1 683 169 67 LEU HB2 H 1.852 0.05 2 684 169 67 LEU HB3 H 1.522 0.05 2 685 169 67 LEU HD1 H 0.934 0.05 1 686 169 67 LEU HD2 H 0.734 0.05 1 687 169 67 LEU HG H 1.977 0.05 1 688 169 67 LEU C C 179.954 0.2 1 689 169 67 LEU CA C 57.315 0.2 1 690 169 67 LEU CB C 40.547 0.2 1 691 169 67 LEU CD1 C 25.712 0.2 2 692 169 67 LEU CD2 C 22.757 0.2 2 693 169 67 LEU CG C 26.535 0.2 1 694 169 67 LEU N N 114.781 0.2 1 695 170 68 GLY H H 7.913 0.05 1 696 170 68 GLY HA2 H 4.107 0.05 1 697 170 68 GLY HA3 H 3.863 0.05 2 698 170 68 GLY C C 174.939 0.2 1 699 170 68 GLY CA C 45.998 0.2 1 700 170 68 GLY N N 106.142 0.2 1 701 171 69 LYS H H 7.788 0.05 1 702 171 69 LYS HA H 4.172 0.05 1 703 171 69 LYS HB2 H 1.855 0.05 2 704 171 69 LYS HB3 H 1.701 0.05 2 705 171 69 LYS HD2 H 1.230 0.05 2 706 171 69 LYS HD3 H 1.148 0.05 2 707 171 69 LYS HE2 H 2.537 0.05 2 708 171 69 LYS HE3 H 2.360 0.05 2 709 171 69 LYS HG2 H 1.287 0.05 2 710 171 69 LYS HG3 H 1.183 0.05 2 711 171 69 LYS C C 174.743 0.2 1 712 171 69 LYS CA C 54.741 0.2 1 713 171 69 LYS CB C 31.030 0.2 1 714 171 69 LYS CD C 27.279 0.2 1 715 171 69 LYS CE C 41.697 0.2 1 716 171 69 LYS CG C 24.312 0.2 1 717 171 69 LYS N N 118.536 0.2 1 718 172 70 HIS H H 7.347 0.05 1 719 172 70 HIS HA H 4.458 0.05 1 720 172 70 HIS HB2 H 3.347 0.05 2 721 172 70 HIS HB3 H 3.075 0.05 2 722 172 70 HIS HD2 H 7.032 0.05 1 723 172 70 HIS HE1 H 7.446 0.05 1 724 172 70 HIS C C 176.167 0.2 1 725 172 70 HIS CA C 59.213 0.2 1 726 172 70 HIS CB C 32.081 0.2 1 727 172 70 HIS CD2 C 114.976 0.2 1 728 172 70 HIS CE1 C 134.978 0.2 1 729 172 70 HIS N N 118.329 0.2 1 730 173 71 LYS H H 9.318 0.05 1 731 173 71 LYS HA H 3.168 0.05 1 732 173 71 LYS HB2 H 1.880 0.05 2 733 173 71 LYS HB3 H 1.661 0.05 2 734 173 71 LYS HD2 H 1.247 0.05 2 735 173 71 LYS HD3 H 1.183 0.05 2 736 173 71 LYS HE2 H 2.489 0.05 2 737 173 71 LYS HE3 H 2.489 0.05 2 738 173 71 LYS HG2 H 0.430 0.05 2 739 173 71 LYS HG3 H 0.232 0.05 2 740 173 71 LYS C C 175.905 0.2 1 741 173 71 LYS CA C 60.576 0.2 1 742 173 71 LYS CB C 28.295 0.2 1 743 173 71 LYS CD C 28.973 0.2 1 744 173 71 LYS CE C 41.592 0.2 1 745 173 71 LYS CG C 25.749 0.2 1 746 173 71 LYS N N 120.914 0.2 1 747 174 72 GLU H H 8.355 0.05 1 748 174 72 GLU HA H 4.500 0.05 1 749 174 72 GLU HB2 H 2.270 0.05 2 750 174 72 GLU HB3 H 2.270 0.05 2 751 174 72 GLU HG2 H 2.249 0.05 2 752 174 72 GLU HG3 H 2.114 0.05 2 753 174 72 GLU C C 175.564 0.2 1 754 174 72 GLU CA C 57.263 0.2 1 755 174 72 GLU CB C 29.133 0.2 1 756 174 72 GLU CG C 37.401 0.2 1 757 174 72 GLU N N 118.852 0.2 1 758 175 73 ARG H H 8.526 0.05 1 759 175 73 ARG HA H 5.161 0.05 1 760 175 73 ARG HB2 H 1.600 0.05 2 761 175 73 ARG HB3 H 1.563 0.05 2 762 175 73 ARG HD2 H 3.030 0.05 2 763 175 73 ARG HD3 H 3.022 0.05 2 764 175 73 ARG HE H 7.149 0.05 1 765 175 73 ARG HG2 H 1.566 0.05 2 766 175 73 ARG HG3 H 1.130 0.05 2 767 175 73 ARG C C 177.997 0.2 1 768 175 73 ARG CA C 56.901 0.2 1 769 175 73 ARG CB C 33.471 0.2 1 770 175 73 ARG CD C 43.368 0.2 1 771 175 73 ARG CG C 27.944 0.2 1 772 175 73 ARG N N 117.311 0.2 1 773 175 73 ARG NE N 84.373 0.2 1 774 176 74 ILE H H 7.873 0.05 1 775 176 74 ILE HA H 3.872 0.05 1 776 176 74 ILE HB H 1.032 0.05 1 777 176 74 ILE HD1 H -0.010 0.05 1 778 176 74 ILE HG12 H 0.937 0.05 2 779 176 74 ILE HG13 H 0.676 0.05 2 780 176 74 ILE HG2 H 0.709 0.05 1 781 176 74 ILE C C 175.447 0.2 1 782 176 74 ILE CA C 62.851 0.2 1 783 176 74 ILE CB C 40.608 0.2 1 784 176 74 ILE CD1 C 12.316 0.2 1 785 176 74 ILE CG1 C 27.918 0.2 1 786 176 74 ILE CG2 C 17.103 0.2 1 787 176 74 ILE N N 120.017 0.2 1 788 177 75 GLY H H 8.743 0.05 1 789 177 75 GLY HA2 H 3.914 0.05 1 790 177 75 GLY HA3 H 3.608 0.05 2 791 177 75 GLY CA C 46.991 0.2 1 792 177 75 GLY N N 115.088 0.2 1 793 178 76 HIS HA H 4.617 0.05 1 794 178 76 HIS HB2 H 3.223 0.05 2 795 178 76 HIS HB3 H 2.972 0.05 2 796 178 76 HIS HD2 H 6.889 0.05 1 797 178 76 HIS HE1 H 7.889 0.05 1 798 178 76 HIS C C 174.841 0.2 1 799 178 76 HIS CA C 56.339 0.2 1 800 178 76 HIS CB C 30.269 0.2 1 801 178 76 HIS CE1 C 136.067 0.2 1 802 179 77 ARG H H 7.613 0.05 1 803 179 77 ARG HA H 4.427 0.05 1 804 179 77 ARG HB2 H 1.677 0.05 2 805 179 77 ARG HB3 H 1.314 0.05 2 806 179 77 ARG HD2 H 2.415 0.05 2 807 179 77 ARG HD3 H 1.919 0.05 2 808 179 77 ARG HE H 6.389 0.05 1 809 179 77 ARG HG2 H 0.703 0.05 2 810 179 77 ARG HG3 H 0.543 0.05 2 811 179 77 ARG C C 176.413 0.2 1 812 179 77 ARG CA C 52.547 0.2 1 813 179 77 ARG CB C 31.373 0.2 1 814 179 77 ARG CD C 40.998 0.2 1 815 179 77 ARG CG C 24.237 0.2 1 816 179 77 ARG N N 120.249 0.2 1 817 179 77 ARG NE N 81.956 0.2 1 818 180 78 TYR H H 8.175 0.05 1 819 180 78 TYR HA H 4.612 0.05 1 820 180 78 TYR HB2 H 2.693 0.05 2 821 180 78 TYR HB3 H 2.567 0.05 2 822 180 78 TYR HD1 H 6.687 0.05 3 823 180 78 TYR HD2 H 6.687 0.05 3 824 180 78 TYR HE1 H 6.242 0.05 3 825 180 78 TYR HE2 H 6.242 0.05 3 826 180 78 TYR C C 174.967 0.2 1 827 180 78 TYR CB C 38.994 0.2 1 828 180 78 TYR CD1 C 130.441 0.2 3 829 180 78 TYR CE1 C 114.625 0.2 3 830 180 78 TYR N N 116.752 0.2 1 831 181 79 ILE H H 9.476 0.05 1 832 181 79 ILE HA H 4.408 0.05 1 833 181 79 ILE HB H 2.069 0.05 1 834 181 79 ILE HD1 H 0.185 0.05 1 835 181 79 ILE HG12 H 1.431 0.05 2 836 181 79 ILE HG13 H 0.152 0.05 2 837 181 79 ILE HG2 H 0.413 0.05 1 838 181 79 ILE C C 176.571 0.2 1 839 181 79 ILE CA C 57.477 0.2 1 840 181 79 ILE CB C 35.432 0.2 1 841 181 79 ILE CD1 C 9.588 0.2 1 842 181 79 ILE CG1 C 26.322 0.2 1 843 181 79 ILE CG2 C 17.557 0.2 1 844 181 79 ILE N N 127.033 0.2 1 845 182 80 GLU H H 8.706 0.05 1 846 182 80 GLU HA H 4.728 0.05 1 847 182 80 GLU HB2 H 1.988 0.05 2 848 182 80 GLU HB3 H 1.988 0.05 2 849 182 80 GLU HG2 H 2.297 0.05 2 850 182 80 GLU HG3 H 2.182 0.05 2 851 182 80 GLU C C 174.705 0.2 1 852 182 80 GLU CB C 33.320 0.2 1 853 182 80 GLU CG C 38.291 0.2 1 854 182 80 GLU N N 127.473 0.2 1 855 183 81 VAL H H 10.640 0.05 1 856 183 81 VAL HA H 4.658 0.05 1 857 183 81 VAL HB H 1.945 0.05 1 858 183 81 VAL HG1 H 1.053 0.05 1 859 183 81 VAL HG2 H 0.938 0.05 1 860 183 81 VAL C C 173.078 0.2 1 861 183 81 VAL CB C 34.261 0.2 1 862 183 81 VAL CG1 C 20.530 0.2 2 863 183 81 VAL CG2 C 21.774 0.2 2 864 183 81 VAL N N 126.223 0.2 1 865 184 82 PHE H H 9.244 0.05 1 866 184 82 PHE HA H 5.015 0.05 1 867 184 82 PHE HB2 H 3.267 0.05 2 868 184 82 PHE HB3 H 2.616 0.05 2 869 184 82 PHE HD1 H 6.970 0.05 3 870 184 82 PHE HD2 H 6.970 0.05 3 871 184 82 PHE HE1 H 7.025 0.05 3 872 184 82 PHE HE2 H 7.025 0.05 3 873 184 82 PHE HZ H 7.242 0.05 1 874 184 82 PHE C C 176.066 0.2 1 875 184 82 PHE CA C 54.354 0.2 1 876 184 82 PHE CB C 42.901 0.2 1 877 184 82 PHE CD1 C 129.491 0.2 3 878 184 82 PHE N N 122.044 0.2 1 879 185 83 LYS H H 9.085 0.05 1 880 185 83 LYS HA H 4.220 0.05 1 881 185 83 LYS HB2 H 1.999 0.05 2 882 185 83 LYS HB3 H 1.873 0.05 2 883 185 83 LYS HD2 H 1.835 0.05 2 884 185 83 LYS HD3 H 1.748 0.05 2 885 185 83 LYS HE2 H 3.105 0.05 2 886 185 83 LYS HE3 H 3.105 0.05 2 887 185 83 LYS HG2 H 1.780 0.05 2 888 185 83 LYS HG3 H 1.704 0.05 2 889 185 83 LYS C C 176.195 0.2 1 890 185 83 LYS CA C 58.335 0.2 1 891 185 83 LYS CB C 32.400 0.2 1 892 185 83 LYS CD C 29.093 0.2 1 893 185 83 LYS CE C 42.236 0.2 1 894 185 83 LYS CG C 25.083 0.2 1 895 185 83 LYS N N 123.347 0.2 1 896 186 84 SER H H 7.885 0.05 1 897 186 84 SER HA H 4.782 0.05 1 898 186 84 SER HB2 H 3.901 0.05 2 899 186 84 SER HB3 H 3.210 0.05 2 900 186 84 SER C C 173.443 0.2 1 901 186 84 SER CA C 55.139 0.2 1 902 186 84 SER CB C 65.130 0.2 1 903 186 84 SER N N 120.776 0.2 1 904 187 85 SER H H 9.210 0.05 1 905 187 85 SER HA H 5.055 0.05 1 906 187 85 SER HB2 H 4.064 0.05 2 907 187 85 SER HB3 H 3.979 0.05 2 908 187 85 SER C C 173.376 0.2 1 909 187 85 SER CA C 57.221 0.2 1 910 187 85 SER CB C 65.803 0.2 1 911 187 85 SER N N 115.063 0.2 1 912 188 86 GLN H H 9.268 0.05 1 913 188 86 GLN HA H 2.757 0.05 1 914 188 86 GLN HB2 H 1.911 0.05 2 915 188 86 GLN HB3 H 1.841 0.05 2 916 188 86 GLN HE21 H 7.371 0.05 2 917 188 86 GLN HE22 H 6.868 0.05 2 918 188 86 GLN HG2 H 2.159 0.05 2 919 188 86 GLN HG3 H 2.066 0.05 2 920 188 86 GLN C C 177.588 0.2 1 921 188 86 GLN CA C 58.228 0.2 1 922 188 86 GLN CB C 28.545 0.2 1 923 188 86 GLN CG C 33.764 0.2 1 924 188 86 GLN N N 121.944 0.2 1 925 188 86 GLN NE2 N 111.979 0.2 1 926 189 87 GLU H H 8.274 0.05 1 927 189 87 GLU HA H 3.815 0.05 1 928 189 87 GLU HB2 H 1.848 0.05 2 929 189 87 GLU HB3 H 1.848 0.05 2 930 189 87 GLU HG2 H 2.151 0.05 2 931 189 87 GLU HG3 H 2.151 0.05 2 932 189 87 GLU C C 177.883 0.2 1 933 189 87 GLU CA C 58.762 0.2 1 934 189 87 GLU CB C 28.968 0.2 1 935 189 87 GLU CG C 37.712 0.2 1 936 189 87 GLU N N 116.831 0.2 1 937 190 88 GLU H H 7.400 0.05 1 938 190 88 GLU HA H 3.841 0.05 1 939 190 88 GLU HB2 H 2.047 0.05 2 940 190 88 GLU HB3 H 1.948 0.05 2 941 190 88 GLU HG2 H 2.303 0.05 2 942 190 88 GLU HG3 H 2.303 0.05 2 943 190 88 GLU C C 177.084 0.2 1 944 190 88 GLU CA C 58.213 0.2 1 945 190 88 GLU CB C 29.771 0.2 1 946 190 88 GLU CG C 37.227 0.2 1 947 190 88 GLU N N 119.172 0.2 1 948 191 89 VAL H H 6.776 0.05 1 949 191 89 VAL HA H 2.089 0.05 1 950 191 89 VAL HB H 1.413 0.05 1 951 191 89 VAL HG1 H 0.306 0.05 1 952 191 89 VAL HG2 H 0.466 0.05 1 953 191 89 VAL C C 176.867 0.2 1 954 191 89 VAL CA C 64.271 0.2 1 955 191 89 VAL CB C 31.028 0.2 1 956 191 89 VAL CG1 C 21.636 0.2 2 957 191 89 VAL CG2 C 20.712 0.2 2 958 191 89 VAL N N 117.536 0.2 1 959 192 90 ARG H H 6.947 0.05 1 960 192 90 ARG HA H 4.160 0.05 1 961 192 90 ARG HB2 H 1.720 0.05 2 962 192 90 ARG HB3 H 1.581 0.05 2 963 192 90 ARG HD2 H 3.018 0.05 2 964 192 90 ARG HD3 H 3.018 0.05 2 965 192 90 ARG HE H 7.210 0.05 1 966 192 90 ARG HG2 H 1.526 0.05 2 967 192 90 ARG HG3 H 1.491 0.05 2 968 192 90 ARG C C 175.954 0.2 1 969 192 90 ARG CA C 56.196 0.2 1 970 192 90 ARG CB C 30.868 0.2 1 971 192 90 ARG CD C 43.257 0.2 1 972 192 90 ARG CG C 26.920 0.2 1 973 192 90 ARG N N 119.551 0.2 1 974 192 90 ARG NE N 84.681 0.2 1 975 193 91 SER H H 7.741 0.05 1 976 193 91 SER HA H 4.332 0.05 1 977 193 91 SER HB2 H 3.806 0.05 2 978 193 91 SER HB3 H 3.757 0.05 2 979 193 91 SER C C 172.865 0.2 1 980 193 91 SER CA C 58.416 0.2 1 981 193 91 SER CB C 63.963 0.2 1 982 193 91 SER N N 113.815 0.2 1 983 194 92 TYR H H 7.287 0.05 1 984 194 92 TYR HA H 4.267 0.05 1 985 194 92 TYR HB2 H 2.965 0.05 2 986 194 92 TYR HB3 H 2.922 0.05 2 987 194 92 TYR HD1 H 7.106 0.05 3 988 194 92 TYR HD2 H 7.106 0.05 3 989 194 92 TYR HE1 H 6.748 0.05 3 990 194 92 TYR HE2 H 6.748 0.05 3 991 194 92 TYR CA C 60.051 0.2 1 992 194 92 TYR CB C 39.429 0.2 1 993 194 92 TYR CD1 C 130.790 0.2 3 994 194 92 TYR CE1 C 115.228 0.2 3 995 194 92 TYR N N 127.400 0.2 1 stop_ save_