data_11497 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the chromodomain of Swi6 ; _BMRB_accession_number 11497 _BMRB_flat_file_name bmr11497.str _Entry_type original _Submission_date 2012-04-18 _Accession_date 2012-04-18 _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 Shimojo Hideaki . . 2 Nishimura Yoshifumi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 529 "13C chemical shifts" 386 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-27 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 11496 'Solution structure of the chromodomain of Chp1 in complex with H3K9me3 peptide' stop_ _Original_release_date 2012-08-27 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Intrinsic nucleic Acid-binding activity of chp1 chromodomain is required for heterochromatic gene silencing' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22727667 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ishida Mayumi . . 2 Shimojo Hideaki . . 3 Hayashi Aki . . 4 Kawaguchi Rika . . 5 Ohtani Yasuko . . 6 Uegaki Koichi . . 7 Nishimura Yoshifumi . . 8 Nakayama Jun-ichi . . stop_ _Journal_abbreviation 'Mol. Cell' _Journal_volume 47 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 228 _Page_last 241 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'the chromodomain of Swi6' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 10503.414 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; GSHMESKSSSKKLKENAKEE EGGEEEEEDEYVVEKVLKHR MARKGGGYEYLLKWEGYDDP SDNTWSSEADCSGCKQLIEA YWNEHGGRPEPS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 51 GLY 2 52 SER 3 53 HIS 4 54 MET 5 55 GLU 6 56 SER 7 57 LYS 8 58 SER 9 59 SER 10 60 SER 11 61 LYS 12 62 LYS 13 63 LEU 14 64 LYS 15 65 GLU 16 66 ASN 17 67 ALA 18 68 LYS 19 69 GLU 20 70 GLU 21 71 GLU 22 72 GLY 23 73 GLY 24 74 GLU 25 75 GLU 26 76 GLU 27 77 GLU 28 78 GLU 29 79 ASP 30 80 GLU 31 81 TYR 32 82 VAL 33 83 VAL 34 84 GLU 35 85 LYS 36 86 VAL 37 87 LEU 38 88 LYS 39 89 HIS 40 90 ARG 41 91 MET 42 92 ALA 43 93 ARG 44 94 LYS 45 95 GLY 46 96 GLY 47 97 GLY 48 98 TYR 49 99 GLU 50 100 TYR 51 101 LEU 52 102 LEU 53 103 LYS 54 104 TRP 55 105 GLU 56 106 GLY 57 107 TYR 58 108 ASP 59 109 ASP 60 110 PRO 61 111 SER 62 112 ASP 63 113 ASN 64 114 THR 65 115 TRP 66 116 SER 67 117 SER 68 118 GLU 69 119 ALA 70 120 ASP 71 121 CYS 72 122 SER 73 123 GLY 74 124 CYS 75 125 LYS 76 126 GLN 77 127 LEU 78 128 ILE 79 129 GLU 80 130 ALA 81 131 TYR 82 132 TRP 83 133 ASN 84 134 GLU 85 135 HIS 86 136 GLY 87 137 GLY 88 138 ARG 89 139 PRO 90 140 GLU 91 141 PRO 92 142 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2RSO "Solution Structure Of The Chromodomain Of Swi6" 100.00 92 100.00 100.00 1.47e-57 EMBL CAA50668 "swi6 [Schizosaccharomyces pombe]" 98.91 328 97.80 97.80 4.51e-54 EMBL CAB57340 "chromodomain protein Swi6 [Schizosaccharomyces pombe]" 98.91 328 97.80 97.80 4.51e-54 REF NP_593449 "chromodomain protein Swi6 [Schizosaccharomyces pombe 972h-]" 98.91 328 97.80 97.80 4.51e-54 SP P40381 "RecName: Full=Chromatin-associated protein swi6" 98.91 328 97.80 97.80 4.51e-54 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 'fission yeast' 4896 Eukaryota Fungi Schizosaccharomyces pombe stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' 'E. coli' Escherichia coli . pCOLD 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 . mM 0.3 0.5 '[U-99% 13C; U-99% 15N]' 'potassium chloride' 10 mM . . 'natural abundance' 'sodium phosphate' 20 mM . . 'natural abundance' DTT 5 mM . . '[U-100% 2H]' H2O 90 % . . . D2O 10 % . . . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Olivia _Saveframe_category software _Name Olivia _Version . loop_ _Vendor _Address _Electronic_address 'Yokochi, Sekiguchi and Inagaki' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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 pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' 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 entity _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 53 3 HIS HD2 H 7.038 0.040 1 2 53 3 HIS HE1 H 8.151 0.040 1 3 53 3 HIS CD2 C 119.727 0.450 1 4 53 3 HIS CE1 C 136.515 0.450 1 5 54 4 MET HA H 4.255 0.040 1 6 54 4 MET HB2 H 1.741 0.040 2 7 54 4 MET HB3 H 1.741 0.040 2 8 54 4 MET HG2 H 2.231 0.040 2 9 54 4 MET HG3 H 2.231 0.040 2 10 54 4 MET HE H 1.940 0.040 1 11 54 4 MET C C 176.648 0.450 1 12 54 4 MET CA C 56.296 0.450 1 13 54 4 MET CB C 32.954 0.450 1 14 54 4 MET CG C 32.988 0.450 1 15 54 4 MET CE C 16.809 0.450 1 16 55 5 GLU H H 8.495 0.040 1 17 55 5 GLU HA H 4.250 0.040 1 18 55 5 GLU HB2 H 2.010 0.040 2 19 55 5 GLU HB3 H 1.874 0.040 2 20 55 5 GLU HG2 H 2.389 0.040 2 21 55 5 GLU HG3 H 2.389 0.040 2 22 55 5 GLU C C 176.465 0.450 1 23 55 5 GLU CA C 56.927 0.450 1 24 55 5 GLU CB C 30.313 0.450 1 25 55 5 GLU CG C 36.182 0.450 1 26 55 5 GLU N N 121.851 0.450 1 27 56 6 SER H H 8.329 0.040 1 28 56 6 SER HA H 4.404 0.040 1 29 56 6 SER HB2 H 3.841 0.040 2 30 56 6 SER HB3 H 3.841 0.040 2 31 56 6 SER C C 174.783 0.450 1 32 56 6 SER CA C 58.604 0.450 1 33 56 6 SER CB C 63.580 0.450 1 34 56 6 SER N N 116.755 0.450 1 35 57 7 LYS H H 8.356 0.040 1 36 57 7 LYS HA H 4.293 0.040 1 37 57 7 LYS HB2 H 1.978 0.040 2 38 57 7 LYS HB3 H 1.871 0.040 2 39 57 7 LYS HG2 H 1.269 0.040 2 40 57 7 LYS HG3 H 1.269 0.040 2 41 57 7 LYS HD2 H 1.666 0.040 2 42 57 7 LYS HD3 H 1.666 0.040 2 43 57 7 LYS HE2 H 2.854 0.040 2 44 57 7 LYS HE3 H 2.854 0.040 2 45 57 7 LYS C C 176.809 0.450 1 46 57 7 LYS CA C 56.785 0.450 1 47 57 7 LYS CB C 32.629 0.450 1 48 57 7 LYS CG C 24.712 0.450 1 49 57 7 LYS CD C 28.398 0.450 1 50 57 7 LYS CE C 42.184 0.450 1 51 57 7 LYS N N 123.323 0.450 1 52 58 8 SER H H 8.334 0.040 1 53 58 8 SER HA H 4.400 0.040 1 54 58 8 SER HB2 H 3.844 0.040 2 55 58 8 SER HB3 H 3.844 0.040 2 56 58 8 SER C C 176.616 0.450 1 57 58 8 SER CA C 58.689 0.450 1 58 58 8 SER CB C 63.620 0.450 1 59 58 8 SER N N 116.452 0.450 1 60 59 9 SER H H 8.339 0.040 1 61 59 9 SER HA H 4.444 0.040 1 62 59 9 SER HB2 H 3.855 0.040 2 63 59 9 SER HB3 H 3.855 0.040 2 64 59 9 SER C C 174.812 0.450 1 65 59 9 SER CA C 58.523 0.450 1 66 59 9 SER CB C 63.697 0.450 1 67 59 9 SER N N 116.784 0.450 1 68 60 10 SER H H 8.344 0.040 1 69 60 10 SER HA H 4.393 0.040 1 70 60 10 SER HB2 H 3.834 0.040 2 71 60 10 SER HB3 H 3.834 0.040 2 72 60 10 SER C C 174.717 0.450 1 73 60 10 SER CA C 58.262 0.450 1 74 60 10 SER CB C 63.749 0.450 1 75 60 10 SER N N 117.803 0.450 1 76 61 11 LYS H H 8.227 0.040 1 77 61 11 LYS HA H 4.263 0.040 1 78 61 11 LYS HB2 H 1.712 0.040 2 79 61 11 LYS HB3 H 1.712 0.040 2 80 61 11 LYS HG2 H 1.258 0.040 2 81 61 11 LYS HG3 H 1.258 0.040 2 82 61 11 LYS HD2 H 1.625 0.040 2 83 61 11 LYS HD3 H 1.625 0.040 2 84 61 11 LYS HE2 H 2.860 0.040 2 85 61 11 LYS HE3 H 2.860 0.040 2 86 61 11 LYS C C 176.530 0.450 1 87 61 11 LYS CA C 56.279 0.450 1 88 61 11 LYS CB C 32.763 0.450 1 89 61 11 LYS CG C 24.650 0.450 1 90 61 11 LYS CD C 30.032 0.450 1 91 61 11 LYS CE C 41.852 0.450 1 92 61 11 LYS N N 123.228 0.450 1 93 62 12 LYS H H 8.252 0.040 1 94 62 12 LYS HA H 4.231 0.040 1 95 62 12 LYS HB2 H 1.713 0.040 2 96 62 12 LYS HB3 H 1.713 0.040 2 97 62 12 LYS HG2 H 1.302 0.040 2 98 62 12 LYS HG3 H 1.302 0.040 2 99 62 12 LYS HD2 H 1.558 0.040 2 100 62 12 LYS HD3 H 1.558 0.040 2 101 62 12 LYS HE2 H 2.877 0.040 2 102 62 12 LYS HE3 H 2.877 0.040 2 103 62 12 LYS C C 176.454 0.450 1 104 62 12 LYS CA C 56.264 0.450 1 105 62 12 LYS CB C 32.914 0.450 1 106 62 12 LYS CG C 24.802 0.450 1 107 62 12 LYS CD C 28.959 0.450 1 108 62 12 LYS CE C 41.784 0.450 1 109 62 12 LYS N N 122.156 0.450 1 110 63 13 LEU H H 8.208 0.040 1 111 63 13 LEU HA H 4.298 0.040 1 112 63 13 LEU HB2 H 1.618 0.040 2 113 63 13 LEU HB3 H 1.532 0.040 2 114 63 13 LEU HG H 1.589 0.040 1 115 63 13 LEU HD1 H 0.874 0.040 2 116 63 13 LEU HD2 H 0.816 0.040 2 117 63 13 LEU C C 177.453 0.450 1 118 63 13 LEU CA C 55.085 0.450 1 119 63 13 LEU CB C 42.233 0.450 1 120 63 13 LEU CG C 26.612 0.450 1 121 63 13 LEU CD1 C 24.916 0.450 1 122 63 13 LEU CD2 C 23.424 0.450 1 123 63 13 LEU N N 123.266 0.450 1 124 64 14 LYS H H 8.292 0.040 1 125 64 14 LYS HA H 4.240 0.040 1 126 64 14 LYS HB2 H 1.811 0.040 2 127 64 14 LYS HB3 H 1.811 0.040 2 128 64 14 LYS HG2 H 1.470 0.040 2 129 64 14 LYS HG3 H 1.470 0.040 2 130 64 14 LYS HD2 H 1.729 0.040 2 131 64 14 LYS HD3 H 1.729 0.040 2 132 64 14 LYS HE2 H 3.006 0.040 2 133 64 14 LYS HE3 H 3.006 0.040 2 134 64 14 LYS C C 176.603 0.450 1 135 64 14 LYS CA C 56.428 0.450 1 136 64 14 LYS CB C 32.962 0.450 1 137 64 14 LYS CG C 24.747 0.450 1 138 64 14 LYS CD C 29.766 0.450 1 139 64 14 LYS CE C 41.675 0.450 1 140 64 14 LYS N N 122.156 0.450 1 141 65 15 GLU H H 8.218 0.040 1 142 65 15 GLU HA H 4.243 0.040 1 143 65 15 GLU HB2 H 2.033 0.040 2 144 65 15 GLU HB3 H 1.945 0.040 2 145 65 15 GLU HG2 H 2.229 0.040 2 146 65 15 GLU HG3 H 2.229 0.040 2 147 65 15 GLU C C 176.396 0.450 1 148 65 15 GLU CA C 57.032 0.450 1 149 65 15 GLU CB C 30.033 0.450 1 150 65 15 GLU CG C 36.167 0.450 1 151 65 15 GLU N N 122.171 0.450 1 152 66 16 ASN H H 8.420 0.040 1 153 66 16 ASN HA H 4.615 0.040 1 154 66 16 ASN HB2 H 2.821 0.040 2 155 66 16 ASN HB3 H 2.733 0.040 2 156 66 16 ASN HD21 H 6.938 0.040 2 157 66 16 ASN HD22 H 7.636 0.040 2 158 66 16 ASN C C 174.816 0.450 1 159 66 16 ASN CA C 53.179 0.450 1 160 66 16 ASN CB C 38.638 0.450 1 161 66 16 ASN CG C 177.270 0.450 1 162 66 16 ASN N N 118.686 0.450 1 163 66 16 ASN ND2 N 113.084 0.450 1 164 67 17 ALA H H 8.166 0.040 1 165 67 17 ALA HA H 4.251 0.040 1 166 67 17 ALA HB H 1.359 0.040 1 167 67 17 ALA C C 177.658 0.450 1 168 67 17 ALA CA C 52.600 0.450 1 169 67 17 ALA CB C 19.261 0.450 1 170 67 17 ALA N N 123.764 0.450 1 171 68 18 LYS H H 8.280 0.040 1 172 68 18 LYS HA H 4.291 0.040 1 173 68 18 LYS HB2 H 1.827 0.040 2 174 68 18 LYS HB3 H 1.827 0.040 2 175 68 18 LYS HG2 H 1.440 0.040 2 176 68 18 LYS HG3 H 1.440 0.040 2 177 68 18 LYS HD2 H 1.666 0.040 2 178 68 18 LYS HD3 H 1.666 0.040 2 179 68 18 LYS HE2 H 3.138 0.040 2 180 68 18 LYS HE3 H 3.138 0.040 2 181 68 18 LYS C C 176.777 0.450 1 182 68 18 LYS CA C 56.398 0.450 1 183 68 18 LYS CB C 32.931 0.450 1 184 68 18 LYS CG C 24.734 0.450 1 185 68 18 LYS CD C 29.191 0.450 1 186 68 18 LYS CE C 42.175 0.450 1 187 68 18 LYS N N 120.130 0.450 1 188 69 19 GLU H H 8.466 0.040 1 189 69 19 GLU HA H 4.219 0.040 1 190 69 19 GLU HB2 H 2.099 0.040 2 191 69 19 GLU HB3 H 1.932 0.040 2 192 69 19 GLU HG2 H 2.246 0.040 2 193 69 19 GLU HG3 H 2.246 0.040 2 194 69 19 GLU C C 176.641 0.450 1 195 69 19 GLU CA C 56.978 0.450 1 196 69 19 GLU CB C 29.987 0.450 1 197 69 19 GLU CG C 36.347 0.450 1 198 69 19 GLU N N 121.662 0.450 1 199 70 20 GLU H H 8.387 0.040 1 200 70 20 GLU HA H 4.283 0.040 1 201 70 20 GLU HB2 H 2.043 0.040 2 202 70 20 GLU HB3 H 1.931 0.040 2 203 70 20 GLU HG2 H 2.218 0.040 2 204 70 20 GLU HG3 H 2.218 0.040 2 205 70 20 GLU C C 176.418 0.450 1 206 70 20 GLU CA C 56.478 0.450 1 207 70 20 GLU CB C 30.079 0.450 1 208 70 20 GLU CG C 36.218 0.450 1 209 70 20 GLU N N 120.626 0.450 1 210 71 21 GLU H H 8.389 0.040 1 211 71 21 GLU HA H 4.290 0.040 1 212 71 21 GLU HB2 H 2.085 0.040 2 213 71 21 GLU HB3 H 1.936 0.040 2 214 71 21 GLU HG2 H 2.223 0.040 2 215 71 21 GLU HG3 H 2.223 0.040 2 216 71 21 GLU C C 177.000 0.450 1 217 71 21 GLU CA C 56.860 0.450 1 218 71 21 GLU CB C 30.177 0.450 1 219 71 21 GLU CG C 36.281 0.450 1 220 71 21 GLU N N 121.533 0.450 1 221 72 22 GLY H H 8.470 0.040 1 222 72 22 GLY HA2 H 3.957 0.040 2 223 72 22 GLY HA3 H 3.957 0.040 2 224 72 22 GLY C C 174.657 0.450 1 225 72 22 GLY CA C 45.226 0.450 1 226 72 22 GLY N N 110.145 0.450 1 227 73 23 GLY H H 8.311 0.040 1 228 73 23 GLY HA2 H 3.976 0.040 2 229 73 23 GLY HA3 H 3.976 0.040 2 230 73 23 GLY C C 174.194 0.450 1 231 73 23 GLY CA C 44.977 0.450 1 232 73 23 GLY N N 108.884 0.450 1 233 74 24 GLU H H 8.451 0.040 1 234 74 24 GLU HA H 4.291 0.040 1 235 74 24 GLU HB2 H 2.039 0.040 2 236 74 24 GLU HB3 H 1.880 0.040 2 237 74 24 GLU HG2 H 2.218 0.040 2 238 74 24 GLU HG3 H 2.218 0.040 2 239 74 24 GLU C C 176.549 0.450 1 240 74 24 GLU CA C 56.515 0.450 1 241 74 24 GLU CB C 30.316 0.450 1 242 74 24 GLU CG C 36.241 0.450 1 243 74 24 GLU N N 120.461 0.450 1 244 75 25 GLU H H 8.530 0.040 1 245 75 25 GLU HA H 4.229 0.040 1 246 75 25 GLU HB2 H 2.020 0.040 2 247 75 25 GLU HB3 H 1.870 0.040 2 248 75 25 GLU HG2 H 2.169 0.040 2 249 75 25 GLU HG3 H 2.169 0.040 2 250 75 25 GLU C C 176.376 0.450 1 251 75 25 GLU CA C 56.471 0.450 1 252 75 25 GLU CB C 30.295 0.450 1 253 75 25 GLU CG C 36.232 0.450 1 254 75 25 GLU N N 121.847 0.450 1 255 76 26 GLU H H 8.449 0.040 1 256 76 26 GLU HA H 4.286 0.040 1 257 76 26 GLU HB2 H 1.932 0.040 2 258 76 26 GLU HB3 H 1.932 0.040 2 259 76 26 GLU HG2 H 2.223 0.040 2 260 76 26 GLU HG3 H 2.223 0.040 2 261 76 26 GLU C C 176.278 0.450 1 262 76 26 GLU CA C 56.391 0.450 1 263 76 26 GLU CB C 30.547 0.450 1 264 76 26 GLU CG C 36.243 0.450 1 265 76 26 GLU N N 122.307 0.450 1 266 77 27 GLU H H 8.490 0.040 1 267 77 27 GLU HA H 4.280 0.040 1 268 77 27 GLU HB2 H 2.011 0.040 2 269 77 27 GLU HB3 H 1.871 0.040 2 270 77 27 GLU HG2 H 2.232 0.040 2 271 77 27 GLU HG3 H 2.232 0.040 2 272 77 27 GLU C C 176.215 0.450 1 273 77 27 GLU CA C 56.367 0.450 1 274 77 27 GLU CB C 30.581 0.450 1 275 77 27 GLU CG C 36.215 0.450 1 276 77 27 GLU N N 122.668 0.450 1 277 78 28 GLU HA H 4.239 0.040 1 278 78 28 GLU HB2 H 1.986 0.040 2 279 78 28 GLU HB3 H 1.873 0.040 2 280 78 28 GLU HG2 H 2.232 0.040 2 281 78 28 GLU HG3 H 2.232 0.040 2 282 78 28 GLU C C 175.994 0.450 1 283 78 28 GLU CA C 56.345 0.450 1 284 78 28 GLU CB C 30.655 0.450 1 285 78 28 GLU CG C 36.100 0.450 1 286 79 29 ASP H H 8.406 0.040 1 287 79 29 ASP HA H 4.494 0.040 1 288 79 29 ASP HB2 H 2.528 0.040 2 289 79 29 ASP HB3 H 2.451 0.040 2 290 79 29 ASP C C 175.486 0.450 1 291 79 29 ASP CA C 54.136 0.450 1 292 79 29 ASP CB C 41.332 0.450 1 293 79 29 ASP N N 122.370 0.450 1 294 80 30 GLU H H 8.250 0.040 1 295 80 30 GLU HA H 4.178 0.040 1 296 80 30 GLU HB2 H 1.745 0.040 2 297 80 30 GLU HB3 H 1.745 0.040 2 298 80 30 GLU HG2 H 2.208 0.040 2 299 80 30 GLU HG3 H 2.208 0.040 2 300 80 30 GLU C C 175.834 0.450 1 301 80 30 GLU CA C 56.488 0.450 1 302 80 30 GLU CB C 30.789 0.450 1 303 80 30 GLU CG C 36.041 0.450 1 304 80 30 GLU N N 121.023 0.450 1 305 81 31 TYR H H 8.206 0.040 1 306 81 31 TYR HA H 4.615 0.040 1 307 81 31 TYR HB2 H 2.530 0.040 2 308 81 31 TYR HB3 H 2.342 0.040 2 309 81 31 TYR HD1 H 6.512 0.040 1 310 81 31 TYR HD2 H 6.512 0.040 1 311 81 31 TYR HE1 H 6.259 0.040 1 312 81 31 TYR HE2 H 6.259 0.040 1 313 81 31 TYR C C 175.157 0.450 1 314 81 31 TYR CA C 57.306 0.450 1 315 81 31 TYR CB C 39.023 0.450 1 316 81 31 TYR CD1 C 132.320 0.450 1 317 81 31 TYR CD2 C 132.320 0.450 1 318 81 31 TYR CE1 C 117.671 0.450 1 319 81 31 TYR CE2 C 117.671 0.450 1 320 81 31 TYR N N 122.362 0.450 1 321 82 32 VAL H H 9.298 0.040 1 322 82 32 VAL HA H 4.385 0.040 1 323 82 32 VAL HB H 2.007 0.040 1 324 82 32 VAL HG1 H 0.899 0.040 2 325 82 32 VAL HG2 H 0.878 0.040 2 326 82 32 VAL C C 175.588 0.450 1 327 82 32 VAL CA C 61.396 0.450 1 328 82 32 VAL CB C 34.975 0.450 1 329 82 32 VAL CG1 C 21.062 0.450 1 330 82 32 VAL CG2 C 21.181 0.450 1 331 82 32 VAL N N 125.023 0.450 1 332 83 33 VAL H H 8.817 0.040 1 333 83 33 VAL HA H 3.457 0.040 1 334 83 33 VAL HB H 1.702 0.040 1 335 83 33 VAL HG1 H 0.491 0.040 2 336 83 33 VAL HG2 H 0.502 0.040 2 337 83 33 VAL C C 174.803 0.450 1 338 83 33 VAL CA C 64.001 0.450 1 339 83 33 VAL CB C 32.243 0.450 1 340 83 33 VAL CG1 C 23.346 0.450 1 341 83 33 VAL CG2 C 22.375 0.450 1 342 83 33 VAL N N 129.145 0.450 1 343 84 34 GLU H H 9.586 0.040 1 344 84 34 GLU HA H 4.327 0.040 1 345 84 34 GLU HB2 H 1.818 0.040 2 346 84 34 GLU HB3 H 1.604 0.040 2 347 84 34 GLU C C 175.856 0.450 1 348 84 34 GLU CA C 57.026 0.450 1 349 84 34 GLU CB C 32.758 0.450 1 350 84 34 GLU CG C 36.150 0.450 1 351 84 34 GLU N N 128.459 0.450 1 352 85 35 LYS H H 7.511 0.040 1 353 85 35 LYS HA H 4.285 0.040 1 354 85 35 LYS HB2 H 1.655 0.040 2 355 85 35 LYS HB3 H 1.575 0.040 2 356 85 35 LYS HG2 H 1.328 0.040 2 357 85 35 LYS HG3 H 1.168 0.040 2 358 85 35 LYS HD2 H 1.568 0.040 2 359 85 35 LYS HD3 H 1.568 0.040 2 360 85 35 LYS HE2 H 2.907 0.040 2 361 85 35 LYS HE3 H 2.907 0.040 2 362 85 35 LYS C C 172.650 0.450 1 363 85 35 LYS CA C 55.813 0.450 1 364 85 35 LYS CB C 36.161 0.450 1 365 85 35 LYS CG C 24.435 0.450 1 366 85 35 LYS CD C 29.150 0.450 1 367 85 35 LYS CE C 42.140 0.450 1 368 85 35 LYS N N 113.873 0.450 1 369 86 36 VAL H H 8.250 0.040 1 370 86 36 VAL HA H 3.955 0.040 1 371 86 36 VAL HB H 1.592 0.040 1 372 86 36 VAL HG1 H 0.348 0.040 2 373 86 36 VAL HG2 H 0.097 0.040 2 374 86 36 VAL C C 175.350 0.450 1 375 86 36 VAL CA C 61.518 0.450 1 376 86 36 VAL CB C 32.092 0.450 1 377 86 36 VAL CG1 C 20.965 0.450 1 378 86 36 VAL CG2 C 21.463 0.450 1 379 86 36 VAL N N 122.425 0.450 1 380 87 37 LEU H H 9.000 0.040 1 381 87 37 LEU HA H 4.219 0.040 1 382 87 37 LEU HB2 H 1.345 0.040 2 383 87 37 LEU HB3 H 1.345 0.040 2 384 87 37 LEU HG H 0.579 0.040 1 385 87 37 LEU HD1 H 0.647 0.040 2 386 87 37 LEU HD2 H 0.652 0.040 2 387 87 37 LEU C C 177.136 0.450 1 388 87 37 LEU CA C 56.245 0.450 1 389 87 37 LEU CB C 43.846 0.450 1 390 87 37 LEU CG C 25.646 0.450 1 391 87 37 LEU CD1 C 22.347 0.450 1 392 87 37 LEU CD2 C 25.584 0.450 1 393 87 37 LEU N N 124.185 0.450 1 394 88 38 LYS H H 6.939 0.040 1 395 88 38 LYS HA H 4.484 0.040 1 396 88 38 LYS HB2 H 1.818 0.040 2 397 88 38 LYS HB3 H 1.560 0.040 2 398 88 38 LYS HG2 H 1.466 0.040 2 399 88 38 LYS HG3 H 1.339 0.040 2 400 88 38 LYS HD2 H 1.666 0.040 2 401 88 38 LYS HD3 H 1.666 0.040 2 402 88 38 LYS HE2 H 2.929 0.040 2 403 88 38 LYS HE3 H 2.929 0.040 2 404 88 38 LYS C C 172.784 0.450 1 405 88 38 LYS CA C 55.265 0.450 1 406 88 38 LYS CB C 36.519 0.450 1 407 88 38 LYS CG C 25.040 0.450 1 408 88 38 LYS CD C 29.351 0.450 1 409 88 38 LYS CE C 42.221 0.450 1 410 88 38 LYS N N 114.371 0.450 1 411 89 39 HIS H H 7.113 0.040 1 412 89 39 HIS HA H 5.887 0.040 1 413 89 39 HIS HB2 H 2.689 0.040 2 414 89 39 HIS HB3 H 2.315 0.040 2 415 89 39 HIS HD2 H 6.656 0.040 1 416 89 39 HIS HE1 H 7.801 0.040 1 417 89 39 HIS C C 173.406 0.450 1 418 89 39 HIS CA C 54.923 0.450 1 419 89 39 HIS CB C 35.754 0.450 1 420 89 39 HIS CD2 C 116.905 0.450 1 421 89 39 HIS CE1 C 138.339 0.450 1 422 89 39 HIS N N 116.906 0.450 1 423 90 40 ARG H H 9.090 0.040 1 424 90 40 ARG HA H 4.490 0.040 1 425 90 40 ARG HB2 H 1.653 0.040 2 426 90 40 ARG HB3 H 1.468 0.040 2 427 90 40 ARG HG2 H 0.923 0.040 2 428 90 40 ARG HG3 H 0.923 0.040 2 429 90 40 ARG HD2 H 2.910 0.040 2 430 90 40 ARG HD3 H 2.910 0.040 2 431 90 40 ARG C C 174.048 0.450 1 432 90 40 ARG CA C 54.739 0.450 1 433 90 40 ARG CB C 32.360 0.450 1 434 90 40 ARG CG C 24.702 0.450 1 435 90 40 ARG CD C 42.751 0.450 1 436 90 40 ARG N N 116.391 0.450 1 437 91 41 MET H H 8.732 0.040 1 438 91 41 MET HA H 4.573 0.040 1 439 91 41 MET HB2 H 2.624 0.040 2 440 91 41 MET HB3 H 1.912 0.040 2 441 91 41 MET HG2 H 2.524 0.040 2 442 91 41 MET HG3 H 2.524 0.040 2 443 91 41 MET HE H 1.874 0.040 1 444 91 41 MET C C 176.159 0.450 1 445 91 41 MET CA C 54.855 0.450 1 446 91 41 MET CB C 31.746 0.450 1 447 91 41 MET CG C 31.745 0.450 1 448 91 41 MET CE C 16.117 0.450 1 449 91 41 MET N N 120.570 0.450 1 450 92 42 ALA H H 8.570 0.040 1 451 92 42 ALA HA H 3.877 0.040 1 452 92 42 ALA HB H 1.078 0.040 1 453 92 42 ALA C C 178.528 0.450 1 454 92 42 ALA CA C 52.124 0.450 1 455 92 42 ALA CB C 19.285 0.450 1 456 92 42 ALA N N 126.996 0.450 1 457 93 43 ARG H H 8.496 0.040 1 458 93 43 ARG HA H 3.863 0.040 1 459 93 43 ARG HB2 H 1.647 0.040 2 460 93 43 ARG HB3 H 1.647 0.040 2 461 93 43 ARG HG2 H 1.478 0.040 2 462 93 43 ARG HG3 H 1.414 0.040 2 463 93 43 ARG HD2 H 2.870 0.040 2 464 93 43 ARG HD3 H 2.870 0.040 2 465 93 43 ARG C C 176.706 0.450 1 466 93 43 ARG CA C 58.049 0.450 1 467 93 43 ARG CB C 30.069 0.450 1 468 93 43 ARG CG C 27.115 0.450 1 469 93 43 ARG CD C 42.882 0.450 1 470 93 43 ARG N N 122.399 0.450 1 471 94 44 LYS H H 7.901 0.040 1 472 94 44 LYS HA H 4.354 0.040 1 473 94 44 LYS HB2 H 1.744 0.040 2 474 94 44 LYS HB3 H 1.626 0.040 2 475 94 44 LYS HG2 H 1.286 0.040 2 476 94 44 LYS HG3 H 1.286 0.040 2 477 94 44 LYS HD2 H 1.655 0.040 2 478 94 44 LYS HD3 H 1.655 0.040 2 479 94 44 LYS HE2 H 2.862 0.040 2 480 94 44 LYS HE3 H 2.862 0.040 2 481 94 44 LYS C C 176.586 0.450 1 482 94 44 LYS CA C 55.557 0.450 1 483 94 44 LYS CB C 33.801 0.450 1 484 94 44 LYS CG C 24.654 0.450 1 485 94 44 LYS CD C 29.326 0.450 1 486 94 44 LYS CE C 42.244 0.450 1 487 94 44 LYS N N 116.786 0.450 1 488 95 45 GLY H H 8.388 0.040 1 489 95 45 GLY HA2 H 4.158 0.040 2 490 95 45 GLY HA3 H 3.655 0.040 2 491 95 45 GLY C C 174.753 0.450 1 492 95 45 GLY CA C 45.227 0.450 1 493 95 45 GLY N N 109.943 0.450 1 494 96 46 GLY H H 8.212 0.040 1 495 96 46 GLY HA2 H 3.921 0.040 2 496 96 46 GLY HA3 H 3.921 0.040 2 497 96 46 GLY C C 173.867 0.450 1 498 96 46 GLY CA C 44.966 0.450 1 499 96 46 GLY N N 107.688 0.450 1 500 97 47 GLY H H 8.001 0.040 1 501 97 47 GLY HA2 H 3.937 0.040 2 502 97 47 GLY HA3 H 3.700 0.040 2 503 97 47 GLY C C 173.119 0.450 1 504 97 47 GLY CA C 44.154 0.450 1 505 97 47 GLY N N 106.878 0.450 1 506 98 48 TYR H H 8.901 0.040 1 507 98 48 TYR HA H 5.182 0.040 1 508 98 48 TYR HB2 H 2.831 0.040 2 509 98 48 TYR HB3 H 2.702 0.040 2 510 98 48 TYR HD1 H 7.203 0.040 1 511 98 48 TYR HD2 H 7.203 0.040 1 512 98 48 TYR HE1 H 6.774 0.040 1 513 98 48 TYR HE2 H 6.774 0.040 1 514 98 48 TYR C C 176.739 0.450 1 515 98 48 TYR CA C 58.193 0.450 1 516 98 48 TYR CB C 41.841 0.450 1 517 98 48 TYR CD1 C 132.956 0.450 1 518 98 48 TYR CD2 C 132.956 0.450 1 519 98 48 TYR CE1 C 117.709 0.450 1 520 98 48 TYR CE2 C 117.709 0.450 1 521 98 48 TYR N N 118.122 0.450 1 522 99 49 GLU H H 8.991 0.040 1 523 99 49 GLU HA H 4.922 0.040 1 524 99 49 GLU HB2 H 1.873 0.040 2 525 99 49 GLU HB3 H 1.692 0.040 2 526 99 49 GLU HG2 H 2.042 0.040 2 527 99 49 GLU HG3 H 2.042 0.040 2 528 99 49 GLU C C 174.391 0.450 1 529 99 49 GLU CA C 53.880 0.450 1 530 99 49 GLU CB C 34.104 0.450 1 531 99 49 GLU CG C 36.201 0.450 1 532 99 49 GLU N N 119.323 0.450 1 533 100 50 TYR H H 9.200 0.040 1 534 100 50 TYR HA H 5.141 0.040 1 535 100 50 TYR HB2 H 2.707 0.040 2 536 100 50 TYR HB3 H 2.389 0.040 2 537 100 50 TYR HD1 H 6.574 0.040 1 538 100 50 TYR HD2 H 6.574 0.040 1 539 100 50 TYR HE1 H 6.418 0.040 1 540 100 50 TYR HE2 H 6.418 0.040 1 541 100 50 TYR C C 173.423 0.450 1 542 100 50 TYR CA C 57.105 0.450 1 543 100 50 TYR CB C 42.257 0.450 1 544 100 50 TYR CD1 C 132.852 0.450 1 545 100 50 TYR CD2 C 132.852 0.450 1 546 100 50 TYR CE1 C 116.344 0.450 1 547 100 50 TYR CE2 C 116.344 0.450 1 548 100 50 TYR N N 117.618 0.450 1 549 101 51 LEU H H 7.823 0.040 1 550 101 51 LEU HA H 3.552 0.040 1 551 101 51 LEU HB2 H 0.816 0.040 2 552 101 51 LEU HB3 H -1.507 0.040 2 553 101 51 LEU HG H 0.376 0.040 1 554 101 51 LEU HD1 H 0.372 0.040 2 555 101 51 LEU HD2 H -0.572 0.040 2 556 101 51 LEU C C 173.623 0.450 1 557 101 51 LEU CA C 52.943 0.450 1 558 101 51 LEU CB C 40.497 0.450 1 559 101 51 LEU CG C 25.488 0.450 1 560 101 51 LEU CD1 C 25.255 0.450 1 561 101 51 LEU CD2 C 20.380 0.450 1 562 101 51 LEU N N 126.021 0.450 1 563 102 52 LEU H H 8.796 0.040 1 564 102 52 LEU HA H 4.184 0.040 1 565 102 52 LEU HB2 H 1.322 0.040 2 566 102 52 LEU HB3 H 0.243 0.040 2 567 102 52 LEU HG H 1.626 0.040 1 568 102 52 LEU HD1 H 0.651 0.040 2 569 102 52 LEU HD2 H 0.447 0.040 2 570 102 52 LEU C C 174.624 0.450 1 571 102 52 LEU CA C 53.884 0.450 1 572 102 52 LEU CB C 41.745 0.450 1 573 102 52 LEU CD1 C 25.798 0.450 1 574 102 52 LEU CD2 C 23.179 0.450 1 575 102 52 LEU N N 128.198 0.450 1 576 103 53 LYS H H 7.909 0.040 1 577 103 53 LYS HA H 4.566 0.040 1 578 103 53 LYS HB2 H 1.592 0.040 2 579 103 53 LYS HB3 H 1.356 0.040 2 580 103 53 LYS HG2 H 0.586 0.040 2 581 103 53 LYS HG3 H 0.586 0.040 2 582 103 53 LYS HD2 H 1.678 0.040 2 583 103 53 LYS HD3 H 1.678 0.040 2 584 103 53 LYS HE2 H 2.922 0.040 2 585 103 53 LYS HE3 H 2.922 0.040 2 586 103 53 LYS C C 175.670 0.450 1 587 103 53 LYS CA C 53.327 0.450 1 588 103 53 LYS CB C 34.892 0.450 1 589 103 53 LYS CG C 25.707 0.450 1 590 103 53 LYS CD C 29.297 0.450 1 591 103 53 LYS CE C 43.758 0.450 1 592 103 53 LYS N N 120.746 0.450 1 593 104 54 TRP H H 9.719 0.040 1 594 104 54 TRP HA H 5.001 0.040 1 595 104 54 TRP HB2 H 3.356 0.040 2 596 104 54 TRP HB3 H 3.095 0.040 2 597 104 54 TRP HD1 H 7.354 0.040 1 598 104 54 TRP HE1 H 10.025 0.040 1 599 104 54 TRP HE3 H 7.231 0.040 1 600 104 54 TRP HZ2 H 7.097 0.040 1 601 104 54 TRP HZ3 H 6.769 0.040 1 602 104 54 TRP HH2 H 6.892 0.040 1 603 104 54 TRP C C 177.350 0.450 1 604 104 54 TRP CA C 55.762 0.450 1 605 104 54 TRP CB C 30.733 0.450 1 606 104 54 TRP CD1 C 128.378 0.450 1 607 104 54 TRP CE3 C 119.773 0.450 1 608 104 54 TRP CZ2 C 113.807 0.450 1 609 104 54 TRP CZ3 C 122.523 0.450 1 610 104 54 TRP CH2 C 123.896 0.450 1 611 104 54 TRP N N 131.218 0.450 1 612 104 54 TRP NE1 N 128.743 0.450 1 613 105 55 GLU H H 9.526 0.040 1 614 105 55 GLU HA H 4.248 0.040 1 615 105 55 GLU HB2 H 2.136 0.040 2 616 105 55 GLU HB3 H 1.969 0.040 2 617 105 55 GLU HG2 H 2.255 0.040 2 618 105 55 GLU HG3 H 2.255 0.040 2 619 105 55 GLU C C 178.155 0.450 1 620 105 55 GLU CA C 58.156 0.450 1 621 105 55 GLU CB C 30.072 0.450 1 622 105 55 GLU CG C 36.314 0.450 1 623 105 55 GLU N N 126.136 0.450 1 624 106 56 GLY H H 9.289 0.040 1 625 106 56 GLY HA2 H 4.007 0.040 2 626 106 56 GLY HA3 H 3.554 0.040 2 627 106 56 GLY C C 173.506 0.450 1 628 106 56 GLY CA C 45.066 0.450 1 629 106 56 GLY N N 114.062 0.450 1 630 107 57 TYR H H 7.587 0.040 1 631 107 57 TYR HA H 4.605 0.040 1 632 107 57 TYR HB2 H 3.117 0.040 2 633 107 57 TYR HB3 H 2.940 0.040 2 634 107 57 TYR HD1 H 7.050 0.040 1 635 107 57 TYR HD2 H 7.050 0.040 1 636 107 57 TYR HE1 H 6.634 0.040 1 637 107 57 TYR HE2 H 6.634 0.040 1 638 107 57 TYR C C 176.125 0.450 1 639 107 57 TYR CA C 58.317 0.450 1 640 107 57 TYR CB C 38.229 0.450 1 641 107 57 TYR CD1 C 133.005 0.450 1 642 107 57 TYR CD2 C 133.005 0.450 1 643 107 57 TYR CE1 C 117.676 0.450 1 644 107 57 TYR CE2 C 117.676 0.450 1 645 107 57 TYR N N 120.567 0.450 1 646 108 58 ASP H H 8.568 0.040 1 647 108 58 ASP HA H 4.686 0.040 1 648 108 58 ASP HB2 H 2.829 0.040 2 649 108 58 ASP HB3 H 2.460 0.040 2 650 108 58 ASP C C 176.332 0.450 1 651 108 58 ASP CA C 54.400 0.450 1 652 108 58 ASP CB C 41.724 0.450 1 653 108 58 ASP N N 122.823 0.450 1 654 109 59 ASP H H 9.102 0.040 1 655 109 59 ASP HA H 4.880 0.040 1 656 109 59 ASP HB2 H 2.984 0.040 2 657 109 59 ASP HB3 H 2.589 0.040 2 658 109 59 ASP C C 176.402 0.450 1 659 109 59 ASP CA C 52.565 0.450 1 660 109 59 ASP CB C 42.651 0.450 1 661 109 59 ASP N N 125.790 0.450 1 662 110 60 PRO HA H 4.292 0.040 1 663 110 60 PRO HB2 H 1.940 0.040 2 664 110 60 PRO HB3 H 2.294 0.040 2 665 110 60 PRO HG2 H 2.012 0.040 2 666 110 60 PRO HG3 H 2.052 0.040 2 667 110 60 PRO HD2 H 3.960 0.040 2 668 110 60 PRO HD3 H 3.813 0.040 2 669 110 60 PRO C C 178.785 0.450 1 670 110 60 PRO CA C 64.631 0.450 1 671 110 60 PRO CB C 32.288 0.450 1 672 110 60 PRO CG C 27.600 0.450 1 673 110 60 PRO CD C 50.999 0.450 1 674 111 61 SER H H 8.816 0.040 1 675 111 61 SER HA H 4.313 0.040 1 676 111 61 SER HB2 H 3.871 0.040 2 677 111 61 SER HB3 H 3.871 0.040 2 678 111 61 SER C C 175.009 0.450 1 679 111 61 SER CA C 60.411 0.450 1 680 111 61 SER CB C 63.346 0.450 1 681 111 61 SER N N 113.675 0.450 1 682 112 62 ASP H H 8.277 0.040 1 683 112 62 ASP HA H 4.700 0.040 1 684 112 62 ASP HB2 H 2.873 0.040 2 685 112 62 ASP HB3 H 2.739 0.040 2 686 112 62 ASP C C 176.739 0.450 1 687 112 62 ASP CA C 55.782 0.450 1 688 112 62 ASP CB C 42.723 0.450 1 689 112 62 ASP N N 120.081 0.450 1 690 113 63 ASN H H 7.201 0.040 1 691 113 63 ASN HA H 4.994 0.040 1 692 113 63 ASN HB2 H 2.594 0.040 2 693 113 63 ASN HB3 H 2.322 0.040 2 694 113 63 ASN C C 175.871 0.450 1 695 113 63 ASN CA C 53.504 0.450 1 696 113 63 ASN CB C 37.607 0.450 1 697 113 63 ASN N N 118.168 0.450 1 698 114 64 THR H H 8.270 0.040 1 699 114 64 THR HA H 4.762 0.040 1 700 114 64 THR HB H 4.066 0.040 1 701 114 64 THR HG2 H 1.259 0.040 1 702 114 64 THR C C 173.709 0.450 1 703 114 64 THR CA C 60.607 0.450 1 704 114 64 THR CB C 72.265 0.450 1 705 114 64 THR CG2 C 21.760 0.450 1 706 114 64 THR N N 114.778 0.450 1 707 115 65 TRP H H 8.786 0.040 1 708 115 65 TRP HA H 5.143 0.040 1 709 115 65 TRP HB2 H 2.978 0.040 2 710 115 65 TRP HB3 H 2.772 0.040 2 711 115 65 TRP HD1 H 7.114 0.040 1 712 115 65 TRP HE1 H 10.028 0.040 1 713 115 65 TRP HE3 H 7.136 0.040 1 714 115 65 TRP HZ2 H 6.212 0.040 1 715 115 65 TRP HZ3 H 6.627 0.040 1 716 115 65 TRP HH2 H 5.336 0.040 1 717 115 65 TRP C C 177.567 0.450 1 718 115 65 TRP CA C 57.044 0.450 1 719 115 65 TRP CB C 30.224 0.450 1 720 115 65 TRP CD1 C 127.687 0.450 1 721 115 65 TRP CE3 C 120.021 0.450 1 722 115 65 TRP CZ2 C 113.605 0.450 1 723 115 65 TRP CZ3 C 121.656 0.450 1 724 115 65 TRP CH2 C 123.701 0.450 1 725 115 65 TRP N N 126.840 0.450 1 726 115 65 TRP NE1 N 129.750 0.450 1 727 116 66 SER H H 9.565 0.040 1 728 116 66 SER HA H 5.057 0.040 1 729 116 66 SER HB2 H 3.749 0.040 2 730 116 66 SER HB3 H 3.508 0.040 2 731 116 66 SER C C 174.223 0.450 1 732 116 66 SER CA C 57.185 0.450 1 733 116 66 SER CB C 66.961 0.450 1 734 116 66 SER N N 119.341 0.450 1 735 117 67 SER H H 9.592 0.040 1 736 117 67 SER HA H 4.319 0.040 1 737 117 67 SER HB2 H 3.858 0.040 2 738 117 67 SER HB3 H 3.858 0.040 2 739 117 67 SER C C 175.611 0.450 1 740 117 67 SER CA C 59.352 0.450 1 741 117 67 SER CB C 64.507 0.450 1 742 117 67 SER N N 122.915 0.450 1 743 118 68 GLU H H 8.373 0.040 1 744 118 68 GLU HA H 3.995 0.040 1 745 118 68 GLU HB2 H 2.767 0.040 2 746 118 68 GLU HB3 H 2.392 0.040 2 747 118 68 GLU HG2 H 2.690 0.040 2 748 118 68 GLU HG3 H 2.690 0.040 2 749 118 68 GLU C C 179.223 0.450 1 750 118 68 GLU CA C 61.798 0.450 1 751 118 68 GLU CB C 29.405 0.450 1 752 118 68 GLU CG C 35.920 0.450 1 753 118 68 GLU N N 123.324 0.450 1 754 119 69 ALA H H 8.854 0.040 1 755 119 69 ALA HA H 4.145 0.040 1 756 119 69 ALA HB H 1.444 0.040 1 757 119 69 ALA C C 179.543 0.450 1 758 119 69 ALA CA C 55.067 0.450 1 759 119 69 ALA CB C 18.236 0.450 1 760 119 69 ALA N N 120.560 0.450 1 761 120 70 ASP H H 7.790 0.040 1 762 120 70 ASP HA H 4.824 0.040 1 763 120 70 ASP HB2 H 3.009 0.040 2 764 120 70 ASP HB3 H 2.961 0.040 2 765 120 70 ASP C C 177.319 0.450 1 766 120 70 ASP CA C 55.623 0.450 1 767 120 70 ASP CB C 40.551 0.450 1 768 120 70 ASP N N 117.212 0.450 1 769 121 71 CYS H H 7.683 0.040 1 770 121 71 CYS HA H 4.636 0.040 1 771 121 71 CYS HB2 H 3.130 0.040 2 772 121 71 CYS HB3 H 2.910 0.040 2 773 121 71 CYS C C 175.403 0.450 1 774 121 71 CYS CA C 59.781 0.450 1 775 121 71 CYS CB C 27.575 0.450 1 776 121 71 CYS N N 117.834 0.450 1 777 122 72 SER H H 7.856 0.040 1 778 122 72 SER HA H 4.171 0.040 1 779 122 72 SER HB2 H 4.014 0.040 2 780 122 72 SER HB3 H 4.014 0.040 2 781 122 72 SER C C 176.671 0.450 1 782 122 72 SER CA C 61.639 0.450 1 783 122 72 SER CB C 62.528 0.450 1 784 122 72 SER N N 116.786 0.450 1 785 123 73 GLY H H 9.012 0.040 1 786 123 73 GLY HA2 H 4.261 0.040 2 787 123 73 GLY HA3 H 3.860 0.040 2 788 123 73 GLY C C 174.558 0.450 1 789 123 73 GLY CA C 45.565 0.450 1 790 123 73 GLY N N 109.076 0.450 1 791 124 74 CYS H H 7.981 0.040 1 792 124 74 CYS HA H 5.235 0.040 1 793 124 74 CYS HB2 H 2.978 0.040 2 794 124 74 CYS HB3 H 2.575 0.040 2 795 124 74 CYS C C 175.443 0.450 1 796 124 74 CYS CA C 55.444 0.450 1 797 124 74 CYS CB C 27.405 0.450 1 798 124 74 CYS N N 115.312 0.450 1 799 125 75 LYS H H 7.698 0.040 1 800 125 75 LYS HA H 3.832 0.040 1 801 125 75 LYS HB2 H 1.935 0.040 2 802 125 75 LYS HB3 H 1.935 0.040 2 803 125 75 LYS HG2 H 1.494 0.040 2 804 125 75 LYS HG3 H 1.494 0.040 2 805 125 75 LYS HD2 H 1.713 0.040 2 806 125 75 LYS HD3 H 1.713 0.040 2 807 125 75 LYS HE2 H 3.006 0.040 2 808 125 75 LYS HE3 H 3.006 0.040 2 809 125 75 LYS C C 178.551 0.450 1 810 125 75 LYS CA C 60.276 0.450 1 811 125 75 LYS CB C 32.339 0.450 1 812 125 75 LYS CG C 24.737 0.450 1 813 125 75 LYS CD C 29.119 0.450 1 814 125 75 LYS CE C 41.744 0.450 1 815 125 75 LYS N N 122.390 0.450 1 816 126 76 GLN H H 9.154 0.040 1 817 126 76 GLN HA H 4.191 0.040 1 818 126 76 GLN HB2 H 2.063 0.040 2 819 126 76 GLN HB3 H 2.063 0.040 2 820 126 76 GLN HG2 H 2.494 0.040 2 821 126 76 GLN HG3 H 2.368 0.040 2 822 126 76 GLN HE21 H 6.996 0.040 2 823 126 76 GLN HE22 H 7.593 0.040 2 824 126 76 GLN C C 178.969 0.450 1 825 126 76 GLN CA C 58.988 0.450 1 826 126 76 GLN CB C 27.256 0.450 1 827 126 76 GLN CG C 33.840 0.450 1 828 126 76 GLN CD C 180.406 0.450 1 829 126 76 GLN N N 118.806 0.450 1 830 126 76 GLN NE2 N 112.043 0.450 1 831 127 77 LEU H H 7.535 0.040 1 832 127 77 LEU HA H 4.182 0.040 1 833 127 77 LEU HB2 H 1.749 0.040 2 834 127 77 LEU HB3 H 1.343 0.040 2 835 127 77 LEU HG H 1.624 0.040 1 836 127 77 LEU HD1 H 0.658 0.040 2 837 127 77 LEU HD2 H 0.781 0.040 2 838 127 77 LEU C C 180.283 0.450 1 839 127 77 LEU CA C 56.889 0.450 1 840 127 77 LEU CB C 41.704 0.450 1 841 127 77 LEU CG C 26.612 0.450 1 842 127 77 LEU CD1 C 26.343 0.450 1 843 127 77 LEU CD2 C 22.597 0.450 1 844 127 77 LEU N N 120.257 0.450 1 845 128 78 ILE H H 7.510 0.040 1 846 128 78 ILE HA H 3.243 0.040 1 847 128 78 ILE HB H 1.932 0.040 1 848 128 78 ILE HG12 H 1.064 0.040 2 849 128 78 ILE HG13 H 0.250 0.040 2 850 128 78 ILE HG2 H 0.703 0.040 1 851 128 78 ILE HD1 H 0.306 0.040 1 852 128 78 ILE C C 177.139 0.450 1 853 128 78 ILE CA C 64.410 0.450 1 854 128 78 ILE CB C 37.409 0.450 1 855 128 78 ILE CG1 C 28.781 0.450 1 856 128 78 ILE CG2 C 18.129 0.450 1 857 128 78 ILE CD1 C 12.777 0.450 1 858 128 78 ILE N N 123.086 0.450 1 859 129 79 GLU H H 8.028 0.040 1 860 129 79 GLU HA H 4.220 0.040 1 861 129 79 GLU HB2 H 2.091 0.040 2 862 129 79 GLU HB3 H 2.091 0.040 2 863 129 79 GLU HG2 H 2.413 0.040 2 864 129 79 GLU HG3 H 2.335 0.040 2 865 129 79 GLU C C 179.198 0.450 1 866 129 79 GLU CA C 59.387 0.450 1 867 129 79 GLU CB C 28.887 0.450 1 868 129 79 GLU CG C 36.165 0.450 1 869 129 79 GLU N N 119.106 0.450 1 870 130 80 ALA H H 7.885 0.040 1 871 130 80 ALA HA H 4.165 0.040 1 872 130 80 ALA HB H 1.494 0.040 1 873 130 80 ALA C C 179.792 0.450 1 874 130 80 ALA CA C 55.202 0.450 1 875 130 80 ALA CB C 17.933 0.450 1 876 130 80 ALA N N 120.816 0.450 1 877 131 81 TYR H H 7.686 0.040 1 878 131 81 TYR HA H 4.175 0.040 1 879 131 81 TYR HB2 H 3.021 0.040 2 880 131 81 TYR HB3 H 2.805 0.040 2 881 131 81 TYR C C 179.470 0.450 1 882 131 81 TYR CA C 61.653 0.450 1 883 131 81 TYR CB C 37.030 0.450 1 884 131 81 TYR N N 119.873 0.450 1 885 132 82 TRP H H 8.477 0.040 1 886 132 82 TRP HA H 4.382 0.040 1 887 132 82 TRP HB2 H 3.133 0.040 2 888 132 82 TRP HB3 H 3.040 0.040 2 889 132 82 TRP HD1 H 7.068 0.040 1 890 132 82 TRP HE1 H 9.983 0.040 1 891 132 82 TRP HE3 H 7.040 0.040 1 892 132 82 TRP HZ2 H 7.261 0.040 1 893 132 82 TRP HZ3 H 6.910 0.040 1 894 132 82 TRP HH2 H 6.482 0.040 1 895 132 82 TRP C C 180.320 0.450 1 896 132 82 TRP CA C 60.239 0.450 1 897 132 82 TRP CB C 29.304 0.450 1 898 132 82 TRP CD1 C 127.656 0.450 1 899 132 82 TRP CE3 C 118.603 0.450 1 900 132 82 TRP CZ2 C 114.384 0.450 1 901 132 82 TRP CZ3 C 119.968 0.450 1 902 132 82 TRP CH2 C 122.349 0.450 1 903 132 82 TRP N N 121.998 0.450 1 904 132 82 TRP NE1 N 126.519 0.450 1 905 133 83 ASN H H 8.611 0.040 1 906 133 83 ASN HA H 4.467 0.040 1 907 133 83 ASN HB2 H 2.947 0.040 2 908 133 83 ASN HB3 H 2.874 0.040 2 909 133 83 ASN HD21 H 7.038 0.040 2 910 133 83 ASN HD22 H 7.666 0.040 2 911 133 83 ASN C C 178.151 0.450 1 912 133 83 ASN CA C 55.915 0.450 1 913 133 83 ASN CB C 37.863 0.450 1 914 133 83 ASN CG C 175.861 0.450 1 915 133 83 ASN N N 119.504 0.450 1 916 133 83 ASN ND2 N 112.432 0.450 1 917 134 84 GLU H H 7.800 0.040 1 918 134 84 GLU HA H 4.174 0.040 1 919 134 84 GLU HB2 H 1.870 0.040 2 920 134 84 GLU HB3 H 1.870 0.040 2 921 134 84 GLU HG2 H 2.278 0.040 2 922 134 84 GLU HG3 H 2.072 0.040 2 923 134 84 GLU C C 176.579 0.450 1 924 134 84 GLU CA C 57.457 0.450 1 925 134 84 GLU CB C 29.707 0.450 1 926 134 84 GLU CG C 36.216 0.450 1 927 134 84 GLU N N 118.650 0.450 1 928 135 85 HIS H H 7.537 0.040 1 929 135 85 HIS HA H 4.655 0.040 1 930 135 85 HIS HB2 H 3.586 0.040 2 931 135 85 HIS HB3 H 2.271 0.040 2 932 135 85 HIS HD2 H 6.908 0.040 1 933 135 85 HIS HE1 H 8.403 0.040 1 934 135 85 HIS C C 174.614 0.450 1 935 135 85 HIS CA C 56.126 0.450 1 936 135 85 HIS CB C 28.170 0.450 1 937 135 85 HIS CD2 C 120.234 0.450 1 938 135 85 HIS CE1 C 136.300 0.450 1 939 135 85 HIS N N 115.952 0.450 1 940 136 86 GLY H H 7.890 0.040 1 941 136 86 GLY HA2 H 4.328 0.040 2 942 136 86 GLY HA3 H 3.732 0.040 2 943 136 86 GLY C C 174.750 0.450 1 944 136 86 GLY CA C 45.879 0.450 1 945 136 86 GLY N N 107.528 0.450 1 946 137 87 GLY H H 8.488 0.040 1 947 137 87 GLY HA2 H 4.344 0.040 2 948 137 87 GLY HA3 H 3.555 0.040 2 949 137 87 GLY C C 172.289 0.450 1 950 137 87 GLY CA C 43.323 0.450 1 951 137 87 GLY N N 109.432 0.450 1 952 138 88 ARG H H 8.316 0.040 1 953 138 88 ARG HA H 4.677 0.040 1 954 138 88 ARG HG2 H 1.759 0.040 2 955 138 88 ARG HG3 H 1.473 0.040 2 956 138 88 ARG HD2 H 3.279 0.040 2 957 138 88 ARG HD3 H 2.991 0.040 2 958 138 88 ARG C C 175.083 0.450 1 959 138 88 ARG CA C 54.476 0.450 1 960 138 88 ARG CB C 30.009 0.450 1 961 138 88 ARG CD C 42.813 0.450 1 962 138 88 ARG N N 123.281 0.450 1 963 139 89 PRO HA H 4.238 0.040 1 964 139 89 PRO HB2 H 1.707 0.040 2 965 139 89 PRO HB3 H 2.148 0.040 2 966 139 89 PRO HG2 H 1.884 0.040 2 967 139 89 PRO HG3 H 1.884 0.040 2 968 139 89 PRO HD2 H 3.550 0.040 2 969 139 89 PRO HD3 H 3.455 0.040 2 970 139 89 PRO C C 176.648 0.450 1 971 139 89 PRO CA C 62.746 0.450 1 972 139 89 PRO CB C 31.942 0.450 1 973 139 89 PRO CG C 24.613 0.450 1 974 139 89 PRO CD C 50.056 0.450 1 975 140 90 GLU H H 8.374 0.040 1 976 140 90 GLU HA H 4.458 0.040 1 977 140 90 GLU HB2 H 1.985 0.040 2 978 140 90 GLU HB3 H 1.803 0.040 2 979 140 90 GLU HG2 H 2.228 0.040 2 980 140 90 GLU HG3 H 2.228 0.040 2 981 140 90 GLU C C 174.712 0.450 1 982 140 90 GLU CA C 54.218 0.450 1 983 140 90 GLU CB C 29.484 0.450 1 984 140 90 GLU CG C 36.169 0.450 1 985 140 90 GLU N N 123.026 0.450 1 986 141 91 PRO HA H 4.378 0.040 1 987 141 91 PRO HB2 H 1.914 0.040 2 988 141 91 PRO HB3 H 2.188 0.040 2 989 141 91 PRO HG2 H 1.992 0.040 2 990 141 91 PRO HG3 H 1.906 0.040 2 991 141 91 PRO HD2 H 3.736 0.040 2 992 141 91 PRO HD3 H 3.640 0.040 2 993 141 91 PRO C C 176.118 0.450 1 994 141 91 PRO CA C 63.361 0.450 1 995 141 91 PRO CB C 31.911 0.450 1 996 141 91 PRO CG C 27.255 0.450 1 997 141 91 PRO CD C 50.560 0.450 1 998 142 92 SER H H 7.950 0.040 1 999 142 92 SER HA H 4.199 0.040 1 1000 142 92 SER HB2 H 3.791 0.040 2 1001 142 92 SER HB3 H 3.791 0.040 2 1002 142 92 SER C C 178.729 0.450 1 1003 142 92 SER CA C 59.779 0.450 1 1004 142 92 SER CB C 64.783 0.450 1 1005 142 92 SER N N 122.051 0.450 1 stop_ save_