data_16192 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the first qRRM of hnRNP F in complex with AGGGAU G-tract RNA ; _BMRB_accession_number 16192 _BMRB_flat_file_name bmr16192.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" 593 "13C chemical shifts" 258 "15N chemical shifts" 102 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 & 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 'first 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 entity_1 _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 'first qRRM of hnRNP F' _Molecular_mass 11475.048 _Mol_thiol_state 'all free' loop_ _Biological_function 'regulation of alternative splicing' 'regulation of polyadenylation' stop_ _Details . _Residue_count 102 _Mol_residue_sequence ; MMLGPEGGEGFVVKLRGLPW SCSVEDVQNFLSDCTIHDGA AGVHFIYTREGRQSGEAFVE LGSEDDVKMALKKDRESMGH RYIEVFKSHRTEMDWVLKHS GP ; loop_ _Residue_seq_code _Residue_label 1 MET 2 MET 3 LEU 4 GLY 5 PRO 6 GLU 7 GLY 8 GLY 9 GLU 10 GLY 11 PHE 12 VAL 13 VAL 14 LYS 15 LEU 16 ARG 17 GLY 18 LEU 19 PRO 20 TRP 21 SER 22 CYS 23 SER 24 VAL 25 GLU 26 ASP 27 VAL 28 GLN 29 ASN 30 PHE 31 LEU 32 SER 33 ASP 34 CYS 35 THR 36 ILE 37 HIS 38 ASP 39 GLY 40 ALA 41 ALA 42 GLY 43 VAL 44 HIS 45 PHE 46 ILE 47 TYR 48 THR 49 ARG 50 GLU 51 GLY 52 ARG 53 GLN 54 SER 55 GLY 56 GLU 57 ALA 58 PHE 59 VAL 60 GLU 61 LEU 62 GLY 63 SER 64 GLU 65 ASP 66 ASP 67 VAL 68 LYS 69 MET 70 ALA 71 LEU 72 LYS 73 LYS 74 ASP 75 ARG 76 GLU 77 SER 78 MET 79 GLY 80 HIS 81 ARG 82 TYR 83 ILE 84 GLU 85 VAL 86 PHE 87 LYS 88 SER 89 HIS 90 ARG 91 THR 92 GLU 93 MET 94 ASP 95 TRP 96 VAL 97 LEU 98 LYS 99 HIS 100 SER 101 GLY 102 PRO 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 2HGL "Nmr Structure Of The First Qrrm Domain Of Human Hnrnp F" 100.00 136 100.00 100.00 1.82e-68 PDB 2KFY "Nmr Structure Of The First Qrrm Of Hnrnp F In Complex With Agggau G- Tract Rna" 100.00 136 100.00 100.00 1.82e-68 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]' NACL 50 mM . . 'natural abundance' Na2HPO4 20 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_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 5.979 0.05 . 2 1 1 A H2 H 7.854 0.05 1 3 1 1 A H2' H 4.863 0.05 . 4 1 1 A H3' H 4.838 0.05 . 5 1 1 A H4' H 4.458 0.05 . 6 1 1 A H5' H 3.896 0.05 . 7 1 1 A H5'' H 3.896 0.05 . 8 1 1 A H8 H 8.120 0.05 1 9 2 2 G H1' H 5.646 0.05 . 10 2 2 G H2' H 4.781 0.05 . 11 2 2 G H3' H 4.685 0.05 . 12 2 2 G H4' H 4.472 0.05 . 13 2 2 G H5' H 4.295 0.05 . 14 2 2 G H5'' H 4.183 0.05 . 15 2 2 G H8 H 8.080 0.05 1 16 3 3 G H1' H 5.918 0.05 . 17 3 3 G H2' H 4.879 0.05 . 18 3 3 G H4' H 3.971 0.05 . 19 3 3 G H5' H 3.835 0.05 . 20 3 3 G H5'' H 2.963 0.05 . 21 3 3 G H8 H 8.114 0.05 1 22 4 4 G H1' H 5.912 0.05 . 23 4 4 G H2' H 5.149 0.05 . 24 4 4 G H3' H 5.080 0.05 . 25 4 4 G H4' H 4.437 0.05 . 26 4 4 G H5'' H 4.160 0.05 . 27 4 4 G H8 H 7.930 0.05 1 28 5 5 A H1' H 6.011 0.05 . 29 5 5 A H2 H 8.130 0.05 1 30 5 5 A H2' H 4.799 0.05 . 31 5 5 A H3' H 4.724 0.05 . 32 5 5 A H4' H 4.547 0.05 . 33 5 5 A H5' H 4.309 0.05 . 34 5 5 A H5'' H 4.260 0.05 . 35 5 5 A H8 H 8.389 0.05 1 36 6 6 U H1' H 5.755 0.05 . 37 6 6 U H2' H 4.165 0.05 . 38 6 6 U H3' H 4.212 0.05 . 39 6 6 U H4' H 4.286 0.05 . 40 6 6 U H5 H 5.526 0.05 1 41 6 6 U H5' H 4.798 0.05 . 42 6 6 U H5'' H 4.727 0.05 . 43 6 6 U H6 H 7.657 0.05 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 'first 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 3 3 LEU H H 8.165 0.05 1 2 3 3 LEU HA H 4.387 0.05 1 3 3 3 LEU N N 123.250 0.2 1 4 4 4 GLY H H 8.157 0.05 1 5 4 4 GLY HA2 H 4.086 0.05 . 6 4 4 GLY HA3 H 3.976 0.05 2 7 4 4 GLY N N 109.511 0.2 1 8 8 8 GLY H H 8.052 0.05 1 9 8 8 GLY HA2 H 3.856 0.05 2 10 8 8 GLY HA3 H 3.856 0.05 2 11 8 8 GLY CA C 45.185 0.2 1 12 8 8 GLY N N 108.364 0.2 1 13 9 9 GLU H H 8.355 0.05 1 14 9 9 GLU HA H 4.157 0.05 1 15 9 9 GLU HB2 H 1.983 0.05 2 16 9 9 GLU HB3 H 1.844 0.05 2 17 9 9 GLU HG2 H 2.204 0.05 2 18 9 9 GLU HG3 H 2.159 0.05 2 19 9 9 GLU CA C 56.934 0.2 1 20 9 9 GLU CB C 29.172 0.2 1 21 9 9 GLU CG C 36.039 0.2 1 22 9 9 GLU N N 120.229 0.2 1 23 10 10 GLY H H 7.895 0.05 1 24 10 10 GLY HA2 H 3.701 0.05 . 25 10 10 GLY HA3 H 3.361 0.05 2 26 10 10 GLY CA C 44.209 0.2 1 27 10 10 GLY N N 107.568 0.2 1 28 11 11 PHE H H 8.396 0.05 1 29 11 11 PHE HA H 4.785 0.05 1 30 11 11 PHE HB2 H 2.870 0.05 2 31 11 11 PHE HB3 H 2.663 0.05 2 32 11 11 PHE HD1 H 7.095 0.05 3 33 11 11 PHE HD2 H 7.095 0.05 3 34 11 11 PHE HE1 H 7.358 0.05 3 35 11 11 PHE HE2 H 7.358 0.05 3 36 11 11 PHE CA C 56.137 0.2 1 37 11 11 PHE CB C 39.028 0.2 1 38 11 11 PHE N N 121.475 0.2 1 39 12 12 VAL H H 8.849 0.05 1 40 12 12 VAL HA H 5.143 0.05 1 41 12 12 VAL HB H 1.538 0.05 1 42 12 12 VAL HG1 H 0.994 0.05 . 43 12 12 VAL HG2 H 0.786 0.05 . 44 12 12 VAL CA C 60.723 0.2 1 45 12 12 VAL CB C 36.527 0.2 1 46 12 12 VAL CG1 C 23.073 0.2 2 47 12 12 VAL CG2 C 21.765 0.2 2 48 12 12 VAL N N 123.824 0.2 1 49 13 13 VAL H H 8.597 0.05 1 50 13 13 VAL HA H 5.109 0.05 1 51 13 13 VAL HB H 2.157 0.05 1 52 13 13 VAL HG1 H 0.867 0.05 . 53 13 13 VAL HG2 H 0.711 0.05 . 54 13 13 VAL CA C 58.727 0.2 1 55 13 13 VAL CB C 35.115 0.2 1 56 13 13 VAL CG1 C 22.448 0.2 2 57 13 13 VAL CG2 C 17.952 0.2 2 58 13 13 VAL N N 116.095 0.2 1 59 14 14 LYS H H 9.298 0.05 1 60 14 14 LYS HA H 5.012 0.05 1 61 14 14 LYS HB2 H 1.590 0.05 2 62 14 14 LYS HB3 H 1.319 0.05 2 63 14 14 LYS HD2 H 1.269 0.05 2 64 14 14 LYS HD3 H 1.190 0.05 2 65 14 14 LYS HE2 H 2.496 0.05 2 66 14 14 LYS HE3 H 2.213 0.05 2 67 14 14 LYS HG2 H 0.818 0.05 2 68 14 14 LYS HG3 H 0.485 0.05 2 69 14 14 LYS CA C 54.036 0.2 1 70 14 14 LYS CB C 36.217 0.2 1 71 14 14 LYS CD C 29.161 0.2 1 72 14 14 LYS CE C 41.984 0.2 1 73 14 14 LYS CG C 24.962 0.2 1 74 14 14 LYS N N 123.329 0.2 1 75 15 15 LEU H H 9.007 0.05 1 76 15 15 LEU HA H 5.492 0.05 1 77 15 15 LEU HB2 H 1.434 0.05 2 78 15 15 LEU HB3 H 1.174 0.05 2 79 15 15 LEU HD1 H 0.701 0.05 . 80 15 15 LEU HD2 H 0.800 0.05 . 81 15 15 LEU HG H 1.595 0.05 1 82 15 15 LEU CA C 52.631 0.2 1 83 15 15 LEU CB C 44.259 0.2 1 84 15 15 LEU CD1 C 26.203 0.2 2 85 15 15 LEU CD2 C 25.114 0.2 2 86 15 15 LEU CG C 28.126 0.2 1 87 15 15 LEU N N 124.753 0.2 1 88 16 16 ARG H H 9.116 0.05 1 89 16 16 ARG HA H 4.835 0.05 1 90 16 16 ARG HB2 H 2.018 0.05 2 91 16 16 ARG HB3 H 1.500 0.05 2 92 16 16 ARG HG2 H 1.540 0.05 2 93 16 16 ARG HG3 H 1.471 0.05 2 94 16 16 ARG CA C 56.089 0.2 1 95 16 16 ARG CB C 35.851 0.2 1 96 16 16 ARG CG C 27.454 0.2 1 97 16 16 ARG N N 119.952 0.2 1 98 17 17 GLY H H 7.713 0.05 1 99 17 17 GLY HA2 H 4.694 0.05 . 100 17 17 GLY HA3 H 3.543 0.05 2 101 17 17 GLY CA C 45.386 0.2 1 102 17 17 GLY N N 114.413 0.2 1 103 18 18 LEU H H 8.691 0.05 1 104 18 18 LEU HA H 3.862 0.05 1 105 18 18 LEU HB2 H 1.442 0.05 2 106 18 18 LEU HB3 H 1.396 0.05 2 107 18 18 LEU HD1 H 0.655 0.05 . 108 18 18 LEU HD2 H 0.688 0.05 . 109 18 18 LEU HG H 1.382 0.05 1 110 18 18 LEU CA C 53.398 0.2 1 111 18 18 LEU CB C 40.745 0.2 1 112 18 18 LEU CD1 C 26.569 0.2 2 113 18 18 LEU CD2 C 23.636 0.2 2 114 18 18 LEU CG C 26.761 0.2 1 115 18 18 LEU N N 119.862 0.2 1 116 19 19 PRO HA H 4.348 0.05 1 117 19 19 PRO HB2 H 2.208 0.05 2 118 19 19 PRO HB3 H 1.883 0.05 2 119 19 19 PRO HD2 H 3.770 0.05 2 120 19 19 PRO HD3 H 3.569 0.05 2 121 19 19 PRO HG2 H 1.950 0.05 2 122 19 19 PRO HG3 H 1.950 0.05 2 123 19 19 PRO CA C 63.323 0.2 1 124 19 19 PRO CB C 32.078 0.2 1 125 19 19 PRO CD C 50.961 0.2 1 126 19 19 PRO CG C 27.210 0.2 1 127 20 20 TRP H H 8.143 0.05 1 128 20 20 TRP HA H 4.563 0.05 1 129 20 20 TRP HB2 H 3.246 0.05 2 130 20 20 TRP HB3 H 3.016 0.05 2 131 20 20 TRP HD1 H 6.707 0.05 1 132 20 20 TRP HE1 H 9.054 0.05 1 133 20 20 TRP HE3 H 7.179 0.05 1 134 20 20 TRP HH2 H 6.565 0.05 1 135 20 20 TRP HZ2 H 6.535 0.05 1 136 20 20 TRP HZ3 H 6.580 0.05 1 137 20 20 TRP CB C 28.519 0.2 1 138 20 20 TRP N N 124.791 0.2 1 139 20 20 TRP NE1 N 127.934 0.2 1 140 21 21 SER H H 7.912 0.05 1 141 21 21 SER HA H 4.383 0.05 1 142 21 21 SER HB2 H 4.078 0.05 2 143 21 21 SER HB3 H 3.866 0.05 2 144 21 21 SER CA C 58.279 0.2 1 145 21 21 SER CB C 61.401 0.2 1 146 21 21 SER N N 109.433 0.2 1 147 22 22 CYS H H 7.536 0.05 1 148 22 22 CYS HA H 4.490 0.05 1 149 22 22 CYS HB2 H 3.250 0.05 2 150 22 22 CYS HB3 H 2.727 0.05 2 151 22 22 CYS CA C 59.200 0.2 1 152 22 22 CYS CB C 28.090 0.2 1 153 22 22 CYS N N 121.067 0.2 1 154 23 23 SER H H 9.294 0.05 1 155 23 23 SER HA H 5.018 0.05 1 156 23 23 SER HB2 H 4.444 0.05 2 157 23 23 SER HB3 H 3.998 0.05 2 158 23 23 SER CA C 56.148 0.2 1 159 23 23 SER CB C 67.389 0.2 1 160 23 23 SER N N 120.735 0.2 1 161 24 24 VAL H H 9.115 0.05 1 162 24 24 VAL HA H 3.704 0.05 1 163 24 24 VAL HB H 2.150 0.05 1 164 24 24 VAL HG1 H 1.144 0.05 . 165 24 24 VAL HG2 H 0.986 0.05 . 166 24 24 VAL CA C 67.418 0.2 1 167 24 24 VAL CB C 31.581 0.2 1 168 24 24 VAL CG1 C 22.813 0.2 2 169 24 24 VAL CG2 C 21.131 0.2 2 170 24 24 VAL N N 120.739 0.2 1 171 25 25 GLU H H 8.637 0.05 1 172 25 25 GLU HA H 4.135 0.05 1 173 25 25 GLU HB2 H 2.038 0.05 2 174 25 25 GLU HB3 H 1.901 0.05 2 175 25 25 GLU HG2 H 2.372 0.05 2 176 25 25 GLU HG3 H 2.239 0.05 2 177 25 25 GLU CA C 60.191 0.2 1 178 25 25 GLU CB C 28.932 0.2 1 179 25 25 GLU CG C 37.019 0.2 1 180 25 25 GLU N N 120.987 0.2 1 181 26 26 ASP H H 7.947 0.05 1 182 26 26 ASP HA H 4.415 0.05 1 183 26 26 ASP HB2 H 3.278 0.05 2 184 26 26 ASP HB3 H 2.761 0.05 2 185 26 26 ASP CA C 57.742 0.2 1 186 26 26 ASP CB C 41.277 0.2 1 187 26 26 ASP N N 119.617 0.2 1 188 27 27 VAL H H 7.530 0.05 1 189 27 27 VAL HA H 3.357 0.05 1 190 27 27 VAL HB H 2.229 0.05 1 191 27 27 VAL HG1 H 0.861 0.05 . 192 27 27 VAL HG2 H 0.672 0.05 . 193 27 27 VAL CA C 67.278 0.2 1 194 27 27 VAL CB C 31.140 0.2 1 195 27 27 VAL CG1 C 23.549 0.2 2 196 27 27 VAL CG2 C 22.480 0.2 2 197 27 27 VAL N N 121.148 0.2 1 198 28 28 GLN H H 8.375 0.05 1 199 28 28 GLN HA H 3.671 0.05 1 200 28 28 GLN HB2 H 2.151 0.05 2 201 28 28 GLN HB3 H 1.987 0.05 2 202 28 28 GLN HE21 H 7.034 0.05 2 203 28 28 GLN HE22 H 6.597 0.05 2 204 28 28 GLN HG2 H 2.317 0.05 2 205 28 28 GLN HG3 H 2.001 0.05 2 206 28 28 GLN CA C 59.581 0.2 1 207 28 28 GLN CB C 29.262 0.2 1 208 28 28 GLN CG C 35.021 0.2 1 209 28 28 GLN N N 118.684 0.2 1 210 28 28 GLN NE2 N 109.072 0.2 1 211 29 29 ASN H H 8.321 0.05 1 212 29 29 ASN HA H 4.418 0.05 1 213 29 29 ASN HB2 H 2.877 0.05 2 214 29 29 ASN HB3 H 2.840 0.05 2 215 29 29 ASN HD21 H 7.702 0.05 2 216 29 29 ASN HD22 H 6.972 0.05 2 217 29 29 ASN CA C 55.427 0.2 1 218 29 29 ASN CB C 38.375 0.2 1 219 29 29 ASN N N 115.422 0.2 1 220 29 29 ASN ND2 N 113.128 0.2 1 221 30 30 PHE H H 8.014 0.05 1 222 30 30 PHE HA H 4.329 0.05 1 223 30 30 PHE HB2 H 3.312 0.05 2 224 30 30 PHE HB3 H 3.055 0.05 2 225 30 30 PHE HD1 H 7.085 0.05 3 226 30 30 PHE HD2 H 7.085 0.05 3 227 30 30 PHE HE1 H 6.916 0.05 3 228 30 30 PHE HE2 H 6.916 0.05 3 229 30 30 PHE CA C 61.233 0.2 1 230 30 30 PHE CB C 40.212 0.2 1 231 30 30 PHE N N 123.042 0.2 1 232 31 31 LEU H H 7.681 0.05 1 233 31 31 LEU HA H 4.419 0.05 1 234 31 31 LEU HB2 H 1.700 0.05 2 235 31 31 LEU HB3 H 1.531 0.05 2 236 31 31 LEU HD1 H 0.770 0.05 . 237 31 31 LEU HD2 H 0.773 0.05 . 238 31 31 LEU HG H 1.871 0.05 1 239 31 31 LEU CA C 52.039 0.2 1 240 31 31 LEU CB C 39.760 0.2 1 241 31 31 LEU CD1 C 22.689 0.2 2 242 31 31 LEU CD2 C 22.737 0.2 2 243 31 31 LEU CG C 26.561 0.2 1 244 31 31 LEU N N 117.883 0.2 1 245 32 32 SER H H 6.860 0.05 1 246 32 32 SER HA H 4.076 0.05 1 247 32 32 SER HB2 H 4.109 0.05 2 248 32 32 SER HB3 H 3.939 0.05 2 249 32 32 SER CA C 61.427 0.2 1 250 32 32 SER CB C 62.983 0.2 1 251 32 32 SER N N 114.284 0.2 1 252 33 33 ASP H H 8.499 0.05 1 253 33 33 ASP HA H 4.521 0.05 1 254 33 33 ASP HB2 H 2.787 0.05 2 255 33 33 ASP HB3 H 2.688 0.05 2 256 33 33 ASP CA C 54.870 0.2 1 257 33 33 ASP CB C 40.666 0.2 1 258 33 33 ASP N N 118.391 0.2 1 259 34 34 CYS H H 7.925 0.05 1 260 34 34 CYS HA H 4.585 0.05 1 261 34 34 CYS HB2 H 2.878 0.05 2 262 34 34 CYS HB3 H 2.565 0.05 2 263 34 34 CYS CB C 30.013 0.2 1 264 34 34 CYS N N 116.657 0.2 1 265 35 35 THR H H 8.680 0.05 1 266 35 35 THR HA H 4.171 0.05 1 267 35 35 THR HB H 4.228 0.05 1 268 35 35 THR HG2 H 1.076 0.05 . 269 35 35 THR CA C 62.952 0.2 1 270 35 35 THR CB C 68.802 0.2 1 271 35 35 THR CG2 C 21.254 0.2 1 272 35 35 THR N N 122.118 0.2 1 273 36 36 ILE H H 8.530 0.05 1 274 36 36 ILE HA H 4.197 0.05 1 275 36 36 ILE HB H 1.547 0.05 1 276 36 36 ILE HD1 H 0.635 0.05 . 277 36 36 ILE HG12 H 1.485 0.05 . 278 36 36 ILE HG13 H 1.485 0.05 . 279 36 36 ILE HG2 H 0.910 0.05 . 280 36 36 ILE CA C 61.262 0.2 1 281 36 36 ILE CB C 38.325 0.2 1 282 36 36 ILE CD1 C 13.743 0.2 1 283 36 36 ILE CG1 C 27.583 0.2 1 284 36 36 ILE CG2 C 17.369 0.2 1 285 36 36 ILE N N 129.775 0.2 1 286 37 37 HIS H H 8.865 0.05 1 287 37 37 HIS HA H 4.108 0.05 1 288 37 37 HIS HB2 H 2.816 0.05 2 289 37 37 HIS HB3 H 2.496 0.05 2 290 37 37 HIS HD2 H 7.003 0.05 1 291 37 37 HIS HE1 H 8.011 0.05 1 292 37 37 HIS CA C 57.381 0.2 1 293 37 37 HIS CB C 29.823 0.2 1 294 37 37 HIS N N 131.331 0.2 1 295 38 38 ASP H H 8.178 0.05 1 296 38 38 ASP HA H 3.983 0.05 1 297 38 38 ASP HB2 H 2.747 0.05 2 298 38 38 ASP HB3 H 2.158 0.05 2 299 38 38 ASP CA C 54.995 0.2 1 300 38 38 ASP CB C 39.167 0.2 1 301 38 38 ASP N N 121.191 0.2 1 302 39 39 GLY H H 7.738 0.05 1 303 39 39 GLY HA2 H 3.736 0.05 . 304 39 39 GLY HA3 H 3.398 0.05 2 305 39 39 GLY CA C 46.511 0.2 1 306 39 39 GLY N N 106.921 0.2 1 307 40 40 ALA H H 8.614 0.05 1 308 40 40 ALA HA H 3.649 0.05 1 309 40 40 ALA HB H 1.391 0.05 . 310 40 40 ALA CA C 54.797 0.2 1 311 40 40 ALA CB C 18.665 0.2 1 312 40 40 ALA N N 126.900 0.2 1 313 41 41 ALA H H 7.376 0.05 1 314 41 41 ALA HA H 4.135 0.05 1 315 41 41 ALA HB H 1.433 0.05 . 316 41 41 ALA CA C 53.135 0.2 1 317 41 41 ALA CB C 18.278 0.2 1 318 41 41 ALA N N 116.280 0.2 1 319 42 42 GLY H H 8.025 0.05 1 320 42 42 GLY HA2 H 4.331 0.05 . 321 42 42 GLY HA3 H 4.146 0.05 2 322 42 42 GLY CA C 45.309 0.2 1 323 42 42 GLY N N 107.377 0.2 1 324 43 43 VAL H H 6.914 0.05 1 325 43 43 VAL HA H 4.058 0.05 1 326 43 43 VAL HB H 2.023 0.05 1 327 43 43 VAL HG1 H 0.775 0.05 . 328 43 43 VAL HG2 H 0.252 0.05 . 329 43 43 VAL CA C 61.896 0.2 1 330 43 43 VAL CB C 32.010 0.2 1 331 43 43 VAL CG1 C 21.078 0.2 2 332 43 43 VAL N N 119.131 0.2 1 333 44 44 HIS H H 8.999 0.05 1 334 44 44 HIS HA H 4.992 0.05 1 335 44 44 HIS HB2 H 3.380 0.05 2 336 44 44 HIS HB3 H 3.053 0.05 2 337 44 44 HIS HD2 H 6.956 0.05 1 338 44 44 HIS HE1 H 8.413 0.05 1 339 44 44 HIS CA C 52.522 0.2 1 340 44 44 HIS CB C 29.827 0.2 1 341 44 44 HIS N N 124.688 0.2 1 342 45 45 PHE H H 8.820 0.05 1 343 45 45 PHE HA H 4.420 0.05 1 344 45 45 PHE HB2 H 2.742 0.05 2 345 45 45 PHE HB3 H 2.650 0.05 2 346 45 45 PHE HD1 H 7.208 0.05 3 347 45 45 PHE HD2 H 7.208 0.05 3 348 45 45 PHE HE1 H 7.048 0.05 3 349 45 45 PHE HE2 H 7.048 0.05 3 350 45 45 PHE HZ H 6.761 0.05 1 351 45 45 PHE CA C 59.682 0.2 1 352 45 45 PHE CB C 39.264 0.2 1 353 45 45 PHE N N 124.047 0.2 1 354 46 46 ILE H H 7.755 0.05 1 355 46 46 ILE HA H 4.418 0.05 1 356 46 46 ILE HB H 1.733 0.05 1 357 46 46 ILE HD1 H 0.659 0.05 . 358 46 46 ILE HG12 H 1.494 0.05 2 359 46 46 ILE HG13 H 1.180 0.05 2 360 46 46 ILE HG2 H 0.890 0.05 . 361 46 46 ILE CA C 59.735 0.2 1 362 46 46 ILE CB C 37.334 0.2 1 363 46 46 ILE CD1 C 12.660 0.2 1 364 46 46 ILE CG1 C 27.398 0.2 1 365 46 46 ILE CG2 C 17.545 0.2 1 366 46 46 ILE N N 119.875 0.2 1 367 47 47 TYR H H 9.323 0.05 1 368 47 47 TYR HA H 5.188 0.05 1 369 47 47 TYR HB2 H 2.845 0.05 2 370 47 47 TYR HB3 H 2.845 0.05 2 371 47 47 TYR HD1 H 6.934 0.05 3 372 47 47 TYR HD2 H 6.934 0.05 3 373 47 47 TYR HE1 H 6.828 0.05 3 374 47 47 TYR HE2 H 6.828 0.05 3 375 47 47 TYR CA C 57.441 0.2 1 376 47 47 TYR CB C 40.816 0.2 1 377 47 47 TYR N N 129.821 0.2 1 378 48 48 THR H H 9.321 0.05 1 379 48 48 THR HA H 4.567 0.05 1 380 48 48 THR HB H 4.718 0.05 1 381 48 48 THR HG2 H 1.152 0.05 . 382 48 48 THR CG2 C 21.630 0.2 1 383 48 48 THR N N 111.804 0.2 1 384 49 49 ARG H H 8.947 0.05 1 385 49 49 ARG HA H 3.973 0.05 1 386 49 49 ARG HB2 H 1.857 0.05 2 387 49 49 ARG HB3 H 1.857 0.05 2 388 49 49 ARG HD2 H 3.198 0.05 2 389 49 49 ARG HD3 H 3.198 0.05 2 390 49 49 ARG HG2 H 1.688 0.05 2 391 49 49 ARG HG3 H 1.688 0.05 2 392 49 49 ARG CA C 58.394 0.2 1 393 49 49 ARG CB C 29.558 0.2 1 394 49 49 ARG CD C 43.095 0.2 1 395 49 49 ARG CG C 27.037 0.2 1 396 49 49 ARG N N 120.673 0.2 1 397 50 50 GLU H H 7.698 0.05 1 398 50 50 GLU HA H 4.270 0.05 1 399 50 50 GLU HB2 H 1.698 0.05 2 400 50 50 GLU HB3 H 1.698 0.05 2 401 50 50 GLU HG2 H 2.232 0.05 2 402 50 50 GLU HG3 H 2.119 0.05 2 403 50 50 GLU CA C 56.166 0.2 1 404 50 50 GLU CB C 29.485 0.2 1 405 50 50 GLU CG C 36.795 0.2 1 406 50 50 GLU N N 114.601 0.2 1 407 51 51 GLY H H 8.165 0.05 1 408 51 51 GLY HA2 H 4.142 0.05 . 409 51 51 GLY HA3 H 3.544 0.05 2 410 51 51 GLY CA C 45.367 0.2 1 411 51 51 GLY N N 107.805 0.2 1 412 52 52 ARG H H 7.152 0.05 1 413 52 52 ARG HA H 4.550 0.05 1 414 52 52 ARG HB2 H 1.674 0.05 2 415 52 52 ARG HB3 H 1.517 0.05 2 416 52 52 ARG HD2 H 2.715 0.05 2 417 52 52 ARG HD3 H 2.715 0.05 2 418 52 52 ARG HG2 H 1.359 0.05 2 419 52 52 ARG HG3 H 1.359 0.05 2 420 52 52 ARG CB C 31.521 0.2 1 421 52 52 ARG CD C 43.018 0.2 1 422 52 52 ARG CG C 27.108 0.2 1 423 52 52 ARG N N 118.057 0.2 1 424 53 53 GLN H H 8.852 0.05 1 425 53 53 GLN HA H 3.793 0.05 1 426 53 53 GLN HB2 H 2.154 0.05 2 427 53 53 GLN HB3 H 1.990 0.05 2 428 53 53 GLN HE21 H 6.821 0.05 2 429 53 53 GLN HE22 H 6.252 0.05 2 430 53 53 GLN HG2 H 2.152 0.05 2 431 53 53 GLN HG3 H 1.993 0.05 2 432 53 53 GLN CA C 58.155 0.2 1 433 53 53 GLN CB C 28.985 0.2 1 434 53 53 GLN N N 123.457 0.2 1 435 53 53 GLN NE2 N 110.528 0.2 1 436 54 54 SER H H 8.483 0.05 1 437 54 54 SER HA H 4.460 0.05 1 438 54 54 SER HB2 H 4.163 0.05 2 439 54 54 SER HB3 H 4.163 0.05 2 440 54 54 SER CB C 65.693 0.2 1 441 54 54 SER N N 118.842 0.2 1 442 55 55 GLY H H 8.975 0.05 1 443 55 55 GLY HA2 H 4.011 0.05 2 444 55 55 GLY HA3 H 4.011 0.05 2 445 55 55 GLY CA C 45.319 0.2 1 446 55 55 GLY N N 110.053 0.2 1 447 56 56 GLU H H 8.024 0.05 1 448 56 56 GLU HA H 5.546 0.05 1 449 56 56 GLU HB2 H 1.719 0.05 2 450 56 56 GLU HB3 H 1.719 0.05 2 451 56 56 GLU HG2 H 2.097 0.05 2 452 56 56 GLU HG3 H 1.977 0.05 2 453 56 56 GLU CA C 53.992 0.2 1 454 56 56 GLU CB C 34.475 0.2 1 455 56 56 GLU CG C 37.483 0.2 1 456 56 56 GLU N N 118.870 0.2 1 457 57 57 ALA H H 8.249 0.05 1 458 57 57 ALA HA H 4.961 0.05 1 459 57 57 ALA HB H 0.816 0.05 . 460 57 57 ALA CA C 51.014 0.2 1 461 57 57 ALA CB C 23.028 0.2 1 462 57 57 ALA N N 119.793 0.2 1 463 58 58 PHE H H 8.834 0.05 1 464 58 58 PHE HA H 5.412 0.05 1 465 58 58 PHE HB2 H 2.967 0.05 2 466 58 58 PHE HB3 H 2.665 0.05 2 467 58 58 PHE HD1 H 7.037 0.05 3 468 58 58 PHE HD2 H 7.037 0.05 3 469 58 58 PHE HE1 H 7.285 0.05 3 470 58 58 PHE HE2 H 7.285 0.05 3 471 58 58 PHE HZ H 7.159 0.05 1 472 58 58 PHE CA C 57.226 0.2 1 473 58 58 PHE CB C 43.275 0.2 1 474 58 58 PHE N N 117.388 0.2 1 475 59 59 VAL H H 9.290 0.05 1 476 59 59 VAL HA H 5.075 0.05 1 477 59 59 VAL HB H 1.725 0.05 1 478 59 59 VAL HG1 H 0.736 0.05 . 479 59 59 VAL HG2 H 0.654 0.05 . 480 59 59 VAL CA C 60.725 0.2 1 481 59 59 VAL CB C 34.722 0.2 1 482 59 59 VAL CG1 C 22.942 0.2 2 483 59 59 VAL CG2 C 21.300 0.2 2 484 59 59 VAL N N 121.266 0.2 1 485 60 60 GLU H H 9.190 0.05 1 486 60 60 GLU HA H 4.820 0.05 1 487 60 60 GLU HB2 H 2.333 0.05 2 488 60 60 GLU HB3 H 2.260 0.05 2 489 60 60 GLU HG2 H 2.450 0.05 2 490 60 60 GLU HG3 H 2.180 0.05 2 491 60 60 GLU CA C 55.963 0.2 1 492 60 60 GLU CB C 32.176 0.2 1 493 60 60 GLU CG C 38.535 0.2 1 494 60 60 GLU N N 127.049 0.2 1 495 61 61 LEU H H 9.157 0.05 1 496 61 61 LEU HA H 5.257 0.05 1 497 61 61 LEU HB2 H 1.722 0.05 2 498 61 61 LEU HB3 H 1.614 0.05 2 499 61 61 LEU HD1 H 0.725 0.05 . 500 61 61 LEU HD2 H 0.728 0.05 . 501 61 61 LEU HG H 1.713 0.05 1 502 61 61 LEU CA C 53.063 0.2 1 503 61 61 LEU CB C 44.462 0.2 1 504 61 61 LEU CD1 C 27.877 0.2 2 505 61 61 LEU CD2 C 24.739 0.2 2 506 61 61 LEU CG C 26.943 0.2 1 507 61 61 LEU N N 124.058 0.2 1 508 62 62 GLY H H 8.123 0.05 1 509 62 62 GLY HA2 H 4.086 0.05 . 510 62 62 GLY HA3 H 3.648 0.05 2 511 62 62 GLY CA C 47.452 0.2 1 512 62 62 GLY N N 105.368 0.2 1 513 63 63 SER H H 8.070 0.05 1 514 63 63 SER HA H 3.812 0.05 1 515 63 63 SER HB2 H 3.826 0.05 2 516 63 63 SER HB3 H 3.825 0.05 2 517 63 63 SER CA C 57.381 0.2 1 518 63 63 SER CB C 67.114 0.2 1 519 63 63 SER N N 113.204 0.2 1 520 64 64 GLU H H 8.305 0.05 1 521 64 64 GLU HA H 3.632 0.05 1 522 64 64 GLU HB2 H 2.008 0.05 2 523 64 64 GLU HB3 H 1.867 0.05 2 524 64 64 GLU HG2 H 2.281 0.05 2 525 64 64 GLU HG3 H 2.281 0.05 2 526 64 64 GLU CA C 59.057 0.2 1 527 64 64 GLU CB C 29.299 0.2 1 528 64 64 GLU CG C 36.130 0.2 1 529 64 64 GLU N N 121.368 0.2 1 530 65 65 ASP H H 7.904 0.05 1 531 65 65 ASP HA H 4.288 0.05 1 532 65 65 ASP HB2 H 2.545 0.05 2 533 65 65 ASP HB3 H 2.418 0.05 2 534 65 65 ASP CA C 57.439 0.2 1 535 65 65 ASP CB C 40.104 0.2 1 536 65 65 ASP N N 119.290 0.2 1 537 66 66 ASP H H 7.472 0.05 1 538 66 66 ASP HA H 4.481 0.05 1 539 66 66 ASP HB2 H 3.023 0.05 2 540 66 66 ASP HB3 H 2.555 0.05 2 541 66 66 ASP CA C 57.853 0.2 1 542 66 66 ASP CB C 44.162 0.2 1 543 66 66 ASP N N 118.161 0.2 1 544 67 67 VAL H H 7.343 0.05 1 545 67 67 VAL HA H 3.292 0.05 1 546 67 67 VAL HB H 2.485 0.05 1 547 67 67 VAL HG1 H 1.137 0.05 . 548 67 67 VAL HG2 H 0.914 0.05 . 549 67 67 VAL CA C 66.887 0.2 1 550 67 67 VAL CB C 31.306 0.2 1 551 67 67 VAL CG1 C 23.541 0.2 2 552 67 67 VAL CG2 C 20.991 0.2 2 553 67 67 VAL N N 120.404 0.2 1 554 68 68 LYS H H 7.709 0.05 1 555 68 68 LYS HA H 3.830 0.05 1 556 68 68 LYS HB2 H 1.932 0.05 2 557 68 68 LYS HB3 H 1.858 0.05 2 558 68 68 LYS HD2 H 1.681 0.05 2 559 68 68 LYS HD3 H 1.681 0.05 2 560 68 68 LYS HE2 H 2.923 0.05 2 561 68 68 LYS HE3 H 2.923 0.05 2 562 68 68 LYS HG2 H 1.632 0.05 2 563 68 68 LYS HG3 H 1.381 0.05 2 564 68 68 LYS CA C 60.209 0.2 1 565 68 68 LYS CB C 32.226 0.2 1 566 68 68 LYS CD C 29.449 0.2 1 567 68 68 LYS CE C 42.116 0.2 1 568 68 68 LYS CG C 25.663 0.2 1 569 68 68 LYS N N 117.513 0.2 1 570 69 69 MET H H 7.739 0.05 1 571 69 69 MET HA H 4.097 0.05 1 572 69 69 MET HB2 H 2.188 0.05 2 573 69 69 MET HB3 H 1.925 0.05 2 574 69 69 MET HE H 1.997 0.05 . 575 69 69 MET HG2 H 2.549 0.05 2 576 69 69 MET HG3 H 2.549 0.05 2 577 69 69 MET CA C 57.721 0.2 1 578 69 69 MET CB C 32.351 0.2 1 579 69 69 MET CE C 17.281 0.2 1 580 69 69 MET CG C 32.526 0.2 1 581 69 69 MET N N 117.392 0.2 1 582 70 70 ALA H H 8.402 0.05 1 583 70 70 ALA HA H 3.760 0.05 1 584 70 70 ALA HB H 1.412 0.05 . 585 70 70 ALA CA C 55.133 0.2 1 586 70 70 ALA CB C 18.419 0.2 1 587 70 70 ALA N N 123.650 0.2 1 588 71 71 LEU H H 8.296 0.05 1 589 71 71 LEU HA H 3.760 0.05 1 590 71 71 LEU HB2 H 1.813 0.05 2 591 71 71 LEU HB3 H 1.469 0.05 2 592 71 71 LEU HD1 H 0.862 0.05 . 593 71 71 LEU HD2 H 0.746 0.05 . 594 71 71 LEU HG H 1.822 0.05 1 595 71 71 LEU CA C 57.694 0.2 1 596 71 71 LEU CB C 41.114 0.2 1 597 71 71 LEU CD1 C 26.077 0.2 2 598 71 71 LEU CD2 C 22.563 0.2 2 599 71 71 LEU CG C 27.139 0.2 1 600 71 71 LEU N N 116.608 0.2 1 601 72 72 LYS H H 7.271 0.05 1 602 72 72 LYS HA H 4.107 0.05 1 603 72 72 LYS HB2 H 1.912 0.05 2 604 72 72 LYS HB3 H 1.912 0.05 2 605 72 72 LYS HD2 H 1.678 0.05 2 606 72 72 LYS HD3 H 1.678 0.05 2 607 72 72 LYS HE2 H 2.940 0.05 2 608 72 72 LYS HE3 H 2.940 0.05 2 609 72 72 LYS HG2 H 1.684 0.05 2 610 72 72 LYS HG3 H 1.483 0.05 2 611 72 72 LYS CA C 57.972 0.2 1 612 72 72 LYS CB C 32.182 0.2 1 613 72 72 LYS CD C 29.319 0.2 1 614 72 72 LYS CE C 42.091 0.2 1 615 72 72 LYS CG C 25.311 0.2 1 616 72 72 LYS N N 118.075 0.2 1 617 73 73 LYS H H 7.604 0.05 1 618 73 73 LYS HA H 4.107 0.05 1 619 73 73 LYS HB2 H 1.773 0.05 2 620 73 73 LYS HB3 H 1.773 0.05 2 621 73 73 LYS HD2 H 1.264 0.05 2 622 73 73 LYS HD3 H 1.178 0.05 2 623 73 73 LYS HE2 H 2.747 0.05 2 624 73 73 LYS HE3 H 2.747 0.05 2 625 73 73 LYS HG2 H 1.262 0.05 2 626 73 73 LYS HG3 H 1.185 0.05 2 627 73 73 LYS CA C 54.789 0.2 1 628 73 73 LYS CB C 31.082 0.2 1 629 73 73 LYS CD C 27.905 0.2 1 630 73 73 LYS CE C 41.966 0.2 1 631 73 73 LYS CG C 24.510 0.2 1 632 73 73 LYS N N 117.677 0.2 1 633 74 74 ASP H H 7.111 0.05 1 634 74 74 ASP HA H 4.340 0.05 1 635 74 74 ASP HB2 H 2.829 0.05 2 636 74 74 ASP HB3 H 2.566 0.05 2 637 74 74 ASP CA C 57.629 0.2 1 638 74 74 ASP CB C 42.406 0.2 1 639 74 74 ASP N N 117.688 0.2 1 640 75 75 ARG H H 9.628 0.05 1 641 75 75 ARG HA H 3.401 0.05 1 642 75 75 ARG HB2 H 2.042 0.05 2 643 75 75 ARG HB3 H 1.821 0.05 2 644 75 75 ARG HD2 H 2.964 0.05 2 645 75 75 ARG HD3 H 2.833 0.05 2 646 75 75 ARG HE H 7.223 0.05 1 647 75 75 ARG HG2 H 1.591 0.05 2 648 75 75 ARG HG3 H 1.166 0.05 2 649 75 75 ARG CA C 59.488 0.2 1 650 75 75 ARG CB C 26.893 0.2 1 651 75 75 ARG CD C 43.110 0.2 1 652 75 75 ARG CG C 29.375 0.2 1 653 75 75 ARG N N 120.045 0.2 1 654 75 75 ARG NE N 84.904 0.2 1 655 76 76 GLU H H 8.461 0.05 1 656 76 76 GLU HA H 4.524 0.05 1 657 76 76 GLU HB2 H 2.360 0.05 2 658 76 76 GLU HB3 H 2.360 0.05 2 659 76 76 GLU HG2 H 2.331 0.05 2 660 76 76 GLU HG3 H 2.160 0.05 2 661 76 76 GLU CA C 57.095 0.2 1 662 76 76 GLU CB C 29.630 0.2 1 663 76 76 GLU CG C 37.429 0.2 1 664 76 76 GLU N N 119.623 0.2 1 665 77 77 SER H H 8.659 0.05 1 666 77 77 SER HA H 5.130 0.05 1 667 77 77 SER HB2 H 3.745 0.05 2 668 77 77 SER HB3 H 3.745 0.05 2 669 77 77 SER CA C 59.853 0.2 1 670 77 77 SER CB C 65.672 0.2 1 671 77 77 SER N N 114.699 0.2 1 672 78 78 MET H H 8.653 0.05 1 673 78 78 MET HA H 4.343 0.05 1 674 78 78 MET HB2 H 1.674 0.05 2 675 78 78 MET HB3 H 1.518 0.05 2 676 78 78 MET HE H 1.610 0.05 . 677 78 78 MET HG2 H 2.361 0.05 2 678 78 78 MET HG3 H 2.097 0.05 2 679 78 78 MET CA C 55.416 0.2 1 680 78 78 MET CB C 35.472 0.2 1 681 78 78 MET CE C 16.045 0.2 1 682 78 78 MET CG C 31.216 0.2 1 683 78 78 MET N N 123.415 0.2 1 684 79 79 GLY H H 8.738 0.05 1 685 79 79 GLY HA2 H 3.906 0.05 . 686 79 79 GLY HA3 H 3.601 0.05 2 687 79 79 GLY CA C 47.184 0.2 1 688 79 79 GLY N N 114.637 0.2 1 689 80 80 HIS H H 7.450 0.05 1 690 80 80 HIS HA H 4.485 0.05 1 691 80 80 HIS HB2 H 3.119 0.05 2 692 80 80 HIS HB3 H 2.370 0.05 2 693 80 80 HIS HD2 H 6.656 0.05 1 694 80 80 HIS HE1 H 7.129 0.05 1 695 80 80 HIS CA C 56.581 0.2 1 696 80 80 HIS CB C 28.512 0.2 1 697 80 80 HIS N N 116.653 0.2 1 698 81 81 ARG H H 7.454 0.05 1 699 81 81 ARG HA H 4.456 0.05 1 700 81 81 ARG HB2 H 1.705 0.05 2 701 81 81 ARG HB3 H 1.317 0.05 2 702 81 81 ARG HD2 H 3.893 0.05 2 703 81 81 ARG HD3 H 3.893 0.05 2 704 81 81 ARG HE H 6.455 0.05 1 705 81 81 ARG HG2 H 1.359 0.05 2 706 81 81 ARG HG3 H 1.359 0.05 2 707 81 81 ARG CA C 52.520 0.2 1 708 81 81 ARG CB C 31.740 0.2 1 709 81 81 ARG CD C 43.303 0.2 1 710 81 81 ARG CG C 26.811 0.2 1 711 81 81 ARG N N 119.814 0.2 1 712 81 81 ARG NE N 81.706 0.2 1 713 82 82 TYR H H 8.151 0.05 1 714 82 82 TYR HA H 5.166 0.05 1 715 82 82 TYR HB2 H 2.741 0.05 2 716 82 82 TYR HB3 H 2.626 0.05 2 717 82 82 TYR HD1 H 6.666 0.05 3 718 82 82 TYR HD2 H 6.666 0.05 3 719 82 82 TYR HE1 H 6.163 0.05 3 720 82 82 TYR HE2 H 6.163 0.05 3 721 82 82 TYR CA C 55.362 0.2 1 722 82 82 TYR CB C 39.151 0.2 1 723 82 82 TYR N N 116.742 0.2 1 724 83 83 ILE H H 9.177 0.05 1 725 83 83 ILE HA H 4.572 0.05 1 726 83 83 ILE HB H 2.085 0.05 1 727 83 83 ILE HD1 H 0.265 0.05 . 728 83 83 ILE HG12 H 1.250 0.05 2 729 83 83 ILE HG13 H -0.004 0.05 2 730 83 83 ILE HG2 H 0.449 0.05 . 731 83 83 ILE CB C 35.971 0.2 1 732 83 83 ILE CD1 C 9.499 0.2 1 733 83 83 ILE CG1 C 27.125 0.2 1 734 83 83 ILE CG2 C 17.744 0.2 1 735 83 83 ILE N N 126.148 0.2 1 736 84 84 GLU H H 8.861 0.05 1 737 84 84 GLU HA H 4.713 0.05 1 738 84 84 GLU HB2 H 1.987 0.05 2 739 84 84 GLU HB3 H 1.899 0.05 2 740 84 84 GLU HG2 H 2.293 0.05 2 741 84 84 GLU HG3 H 2.235 0.05 2 742 84 84 GLU CA C 55.482 0.2 1 743 84 84 GLU CB C 34.033 0.2 1 744 84 84 GLU CG C 37.599 0.2 1 745 84 84 GLU N N 126.737 0.2 1 746 85 85 VAL H H 8.838 0.05 1 747 85 85 VAL HA H 4.681 0.05 1 748 85 85 VAL HB H 1.651 0.05 1 749 85 85 VAL HG1 H 0.695 0.05 . 750 85 85 VAL HG2 H 0.883 0.05 . 751 85 85 VAL CB C 34.148 0.2 1 752 85 85 VAL CG1 C 20.855 0.2 2 753 85 85 VAL CG2 C 19.555 0.2 2 754 85 85 VAL N N 122.844 0.2 1 755 86 86 PHE H H 9.198 0.05 1 756 86 86 PHE HA H 4.890 0.05 1 757 86 86 PHE HB2 H 3.194 0.05 2 758 86 86 PHE HB3 H 2.653 0.05 2 759 86 86 PHE HD1 H 7.012 0.05 3 760 86 86 PHE HD2 H 7.012 0.05 3 761 86 86 PHE HE1 H 7.097 0.05 3 762 86 86 PHE HE2 H 7.097 0.05 3 763 86 86 PHE HZ H 6.870 0.05 1 764 86 86 PHE CA C 55.248 0.2 1 765 86 86 PHE CB C 42.419 0.2 1 766 86 86 PHE N N 122.700 0.2 1 767 87 87 LYS H H 9.226 0.05 1 768 87 87 LYS HA H 4.208 0.05 1 769 87 87 LYS HB2 H 2.033 0.05 2 770 87 87 LYS HB3 H 1.813 0.05 2 771 87 87 LYS HD2 H 1.821 0.05 2 772 87 87 LYS HD3 H 1.821 0.05 2 773 87 87 LYS HE2 H 3.133 0.05 2 774 87 87 LYS HE3 H 3.133 0.05 2 775 87 87 LYS HG2 H 1.689 0.05 2 776 87 87 LYS HG3 H 1.634 0.05 2 777 87 87 LYS CA C 58.724 0.2 1 778 87 87 LYS CB C 32.741 0.2 1 779 87 87 LYS CD C 29.813 0.2 1 780 87 87 LYS CE C 43.163 0.2 1 781 87 87 LYS CG C 26.147 0.2 1 782 87 87 LYS N N 123.552 0.2 1 783 88 88 SER H H 8.318 0.05 1 784 88 88 SER HA H 4.670 0.05 1 785 88 88 SER HB2 H 3.777 0.05 2 786 88 88 SER HB3 H 3.260 0.05 2 787 88 88 SER CB C 64.260 0.2 1 788 88 88 SER N N 122.070 0.2 1 789 89 89 HIS H H 9.519 0.05 1 790 89 89 HIS HA H 4.670 0.05 1 791 89 89 HIS HB2 H 3.396 0.05 2 792 89 89 HIS HB3 H 3.281 0.05 2 793 89 89 HIS HD2 H 7.049 0.05 1 794 89 89 HIS HE1 H 7.638 0.05 1 795 89 89 HIS CB C 32.738 0.2 1 796 89 89 HIS N N 118.909 0.2 1 797 90 90 ARG H H 9.113 0.05 1 798 90 90 ARG HA H 3.736 0.05 1 799 90 90 ARG CA C 60.129 0.2 1 800 90 90 ARG N N 123.735 0.2 1 801 91 91 THR H H 9.134 0.05 1 802 91 91 THR HA H 3.987 0.05 1 803 91 91 THR HB H 4.223 0.05 1 804 91 91 THR HG2 H 1.222 0.05 . 805 91 91 THR CA C 66.756 0.2 1 806 91 91 THR CB C 68.327 0.2 1 807 91 91 THR CG2 C 22.093 0.2 1 808 91 91 THR N N 114.589 0.2 1 809 92 92 GLU H H 7.591 0.05 1 810 92 92 GLU HA H 4.013 0.05 1 811 92 92 GLU HB2 H 1.802 0.05 2 812 92 92 GLU HB3 H 1.721 0.05 2 813 92 92 GLU HG2 H 2.229 0.05 2 814 92 92 GLU HG3 H 2.188 0.05 2 815 92 92 GLU CA C 59.248 0.2 1 816 92 92 GLU CB C 29.173 0.2 1 817 92 92 GLU CG C 36.618 0.2 1 818 92 92 GLU N N 123.389 0.2 1 819 93 93 MET H H 7.415 0.05 1 820 93 93 MET HA H 2.138 0.05 1 821 93 93 MET HB2 H 1.793 0.05 2 822 93 93 MET HB3 H 1.118 0.05 2 823 93 93 MET HE H 1.633 0.05 . 824 93 93 MET HG2 H 1.690 0.05 2 825 93 93 MET HG3 H 1.528 0.05 2 826 93 93 MET CA C 58.357 0.2 1 827 93 93 MET CB C 34.214 0.2 1 828 93 93 MET CE C 17.358 0.2 1 829 93 93 MET CG C 31.636 0.2 1 830 93 93 MET N N 118.122 0.2 1 831 94 94 ASP H H 8.509 0.05 1 832 94 94 ASP HA H 4.109 0.05 1 833 94 94 ASP HB2 H 2.641 0.05 2 834 94 94 ASP HB3 H 2.487 0.05 2 835 94 94 ASP CA C 57.288 0.2 1 836 94 94 ASP CB C 40.602 0.2 1 837 94 94 ASP N N 116.623 0.2 1 838 95 95 TRP H H 7.732 0.05 1 839 95 95 TRP HA H 4.208 0.05 1 840 95 95 TRP HB2 H 3.429 0.05 2 841 95 95 TRP HB3 H 3.376 0.05 2 842 95 95 TRP HD1 H 7.119 0.05 1 843 95 95 TRP HE1 H 9.947 0.05 1 844 95 95 TRP HE3 H 7.530 0.05 1 845 95 95 TRP HH2 H 7.030 0.05 1 846 95 95 TRP HZ2 H 7.116 0.05 1 847 95 95 TRP HZ3 H 7.062 0.05 1 848 95 95 TRP CA C 61.514 0.2 1 849 95 95 TRP CB C 29.285 0.2 1 850 95 95 TRP N N 119.385 0.2 1 851 95 95 TRP NE1 N 129.420 0.2 1 852 96 96 VAL H H 8.640 0.05 1 853 96 96 VAL HA H 3.576 0.05 1 854 96 96 VAL HB H 2.108 0.05 1 855 96 96 VAL HG1 H 1.352 0.05 . 856 96 96 VAL HG2 H 1.094 0.05 . 857 96 96 VAL CA C 66.740 0.2 1 858 96 96 VAL CB C 31.847 0.2 1 859 96 96 VAL CG1 C 23.690 0.2 2 860 96 96 VAL CG2 C 21.761 0.2 2 861 96 96 VAL N N 120.079 0.2 1 862 97 97 LEU H H 8.484 0.05 1 863 97 97 LEU HA H 4.049 0.05 1 864 97 97 LEU HB2 H 1.791 0.05 2 865 97 97 LEU HB3 H 1.394 0.05 2 866 97 97 LEU HD1 H 0.926 0.05 . 867 97 97 LEU HD2 H 0.629 0.05 . 868 97 97 LEU HG H 1.761 0.05 1 869 97 97 LEU CA C 57.857 0.2 1 870 97 97 LEU CB C 41.071 0.2 1 871 97 97 LEU CD1 C 22.891 0.2 2 872 97 97 LEU CD2 C 26.159 0.2 2 873 97 97 LEU CG C 26.779 0.2 1 874 97 97 LEU N N 119.191 0.2 1 875 98 98 LYS H H 7.512 0.05 1 876 98 98 LYS HA H 4.066 0.05 1 877 98 98 LYS HB2 H 1.618 0.05 2 878 98 98 LYS HB3 H 1.451 0.05 2 879 98 98 LYS HD2 H 1.445 0.05 2 880 98 98 LYS HD3 H 1.445 0.05 2 881 98 98 LYS HE2 H 2.804 0.05 2 882 98 98 LYS HE3 H 2.804 0.05 2 883 98 98 LYS HG2 H 1.207 0.05 2 884 98 98 LYS HG3 H 1.080 0.05 2 885 98 98 LYS CA C 57.582 0.2 1 886 98 98 LYS CB C 32.493 0.2 1 887 98 98 LYS CD C 28.875 0.2 1 888 98 98 LYS CE C 41.994 0.2 1 889 98 98 LYS CG C 25.044 0.2 1 890 98 98 LYS N N 117.086 0.2 1 891 99 99 HIS H H 7.508 0.05 1 892 99 99 HIS HA H 4.487 0.05 1 893 99 99 HIS HB2 H 3.093 0.05 2 894 99 99 HIS HB3 H 2.460 0.05 2 895 99 99 HIS HD2 H 6.816 0.05 1 896 99 99 HIS HE1 H 7.718 0.05 1 897 99 99 HIS CA C 56.476 0.2 1 898 99 99 HIS CB C 28.705 0.2 1 899 99 99 HIS N N 116.961 0.2 1 900 100 100 SER H H 7.571 0.05 1 901 100 100 SER HA H 4.690 0.05 1 902 100 100 SER HB2 H 4.009 0.05 2 903 100 100 SER HB3 H 3.985 0.05 2 904 100 100 SER CB C 64.455 0.2 1 905 100 100 SER N N 114.623 0.2 1 906 101 101 GLY H H 7.895 0.05 1 907 101 101 GLY HA2 H 4.128 0.05 . 908 101 101 GLY HA3 H 3.870 0.05 2 909 101 101 GLY CA C 44.839 0.2 1 910 101 101 GLY N N 109.433 0.2 1 stop_ save_