data_36001 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure model of a protein-DNA complex ; _BMRB_accession_number 36001 _BMRB_flat_file_name bmr36001.str _Entry_type original _Submission_date 2016-06-07 _Accession_date 2016-07-05 _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 Jin C. . . 2 Hu Y. . . 3 Ding J. . . 4 Zhang Y. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 514 "13C chemical shifts" 438 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-06-27 update BMRB 'update entry citation' 2017-02-20 original author 'original release' stop_ _Original_release_date 2016-07-05 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Sap1 is a replication-initiation factor essential for the assembly of pre-replicative complex in the fission yeast Schizosaccharomyces pombe ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28223353 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Guan Ling . . 2 He Peng . . 3 Yang Fang . . 4 Zhang Yuan . . 5 Hu Yunfei . . 6 Ding Jienv . . 7 Hua Yu . . 8 Zhang Yi . . 9 Ye Qiong . . 10 Hu Jiazhi . . 11 Wang Tao . . 12 Jin Changwen . . 13 Kong Daochun . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 292 _Journal_issue 15 _Journal_ISSN 1083-351X _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6056 _Page_last 6075 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Switch-activating protein 1/DNA Complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 entity_3 $entity_3 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 13248.225 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; AKAQRTHLSLEEKIKLMRLV VRHKHELVDRKTSEFYAKIA RIGYEDEGLAIHTESACRNQ IISIMRVYEQRLAHRQPGMK TTPEEDELDQLCDEWKARLS ELQQYREKFLV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 25 ALA 2 26 LYS 3 27 ALA 4 28 GLN 5 29 ARG 6 30 THR 7 31 HIS 8 32 LEU 9 33 SER 10 34 LEU 11 35 GLU 12 36 GLU 13 37 LYS 14 38 ILE 15 39 LYS 16 40 LEU 17 41 MET 18 42 ARG 19 43 LEU 20 44 VAL 21 45 VAL 22 46 ARG 23 47 HIS 24 48 LYS 25 49 HIS 26 50 GLU 27 51 LEU 28 52 VAL 29 53 ASP 30 54 ARG 31 55 LYS 32 56 THR 33 57 SER 34 58 GLU 35 59 PHE 36 60 TYR 37 61 ALA 38 62 LYS 39 63 ILE 40 64 ALA 41 65 ARG 42 66 ILE 43 67 GLY 44 68 TYR 45 69 GLU 46 70 ASP 47 71 GLU 48 72 GLY 49 73 LEU 50 74 ALA 51 75 ILE 52 76 HIS 53 77 THR 54 78 GLU 55 79 SER 56 80 ALA 57 81 CYS 58 82 ARG 59 83 ASN 60 84 GLN 61 85 ILE 62 86 ILE 63 87 SER 64 88 ILE 65 89 MET 66 90 ARG 67 91 VAL 68 92 TYR 69 93 GLU 70 94 GLN 71 95 ARG 72 96 LEU 73 97 ALA 74 98 HIS 75 99 ARG 76 100 GLN 77 101 PRO 78 102 GLY 79 103 MET 80 104 LYS 81 105 THR 82 106 THR 83 107 PRO 84 108 GLU 85 109 GLU 86 110 ASP 87 111 GLU 88 112 LEU 89 113 ASP 90 114 GLN 91 115 LEU 92 116 CYS 93 117 ASP 94 118 GLU 95 119 TRP 96 120 LYS 97 121 ALA 98 122 ARG 99 123 LEU 100 124 SER 101 125 GLU 102 126 LEU 103 127 GLN 104 128 GLN 105 129 TYR 106 130 ARG 107 131 GLU 108 132 LYS 109 133 PHE 110 134 LEU 111 135 VAL 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 DNA _Name_common entity_2 _Molecular_mass 3638.432 _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence ; CAAAACAATATT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 DC 2 2 DA 3 3 DA 4 4 DA 5 5 DA 6 6 DC 7 7 DA 8 8 DA 9 9 DT 10 10 DA 11 11 DT 12 12 DT stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common entity_3 _Molecular_mass 3682.424 _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence ; AATATTGTTTTG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 DA 2 2 DA 3 3 DT 4 4 DA 5 5 DT 6 6 DT 7 7 DG 8 8 DT 9 9 DT 10 10 DT 11 11 DT 12 12 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity_1 'Fission yeast' 284812 Eukaryota Fungi . . '972 / ATCC 24843' 'sap1, SPCC1672.02c' $entity_2 . 4896 . . . . . . $entity_3 . 4896 . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . . . . vector . $entity_2 'chemical synthesis' . . . . . . $entity_3 'chemical synthesis' . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-99% 15N][U-99% 13C; U-99% 15N] Sap1, 20 mM sodium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-99% 15N][U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details "0.5 mM [U-99% 13C; U-99% 15N] Sap1, 0.7 mM DNA (5'-CAAAACAATATT-3'), 20 mM sodium phosphate, 90% H2O/10% D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 0.7 mM 'natural abundance' $entity_3 . mM 'natural abundance' $entity_1 0.5 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details "0.5 mM DNA (5'-CAAAACAATATT-3'), 20 mM sodium phosphate, 90% H2O/10% D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 0.5 mM 'natural abundance' $entity_3 . mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _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_software_2 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _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_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_filtered_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D filtered NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 60 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HNCO' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 25 1 ALA HA H 4.286 . . 2 25 1 ALA HB H 1.372 . . 3 25 1 ALA C C 177.733 . . 4 25 1 ALA CA C 52.590 . . 5 25 1 ALA CB C 19.330 . . 6 26 2 LYS H H 8.246 . . 7 26 2 LYS HA H 4.290 . . 8 26 2 LYS HB2 H 1.761 . . 9 26 2 LYS HB3 H 1.832 . . 10 26 2 LYS HG2 H 1.440 . . 11 26 2 LYS HG3 H 1.490 . . 12 26 2 LYS HD3 H 1.699 . . 13 26 2 LYS HE3 H 3.006 . . 14 26 2 LYS C C 176.314 . . 15 26 2 LYS CA C 56.100 . . 16 26 2 LYS CB C 33.160 . . 17 26 2 LYS CG C 24.782 . . 18 26 2 LYS CD C 29.038 . . 19 26 2 LYS CE C 42.201 . . 20 26 2 LYS N N 121.660 . . 21 27 3 ALA H H 8.490 . . 22 27 3 ALA HA H 4.290 . . 23 27 3 ALA HB H 1.380 . . 24 27 3 ALA C C 177.386 . . 25 27 3 ALA CA C 52.370 . . 26 27 3 ALA CB C 19.410 . . 27 27 3 ALA N N 126.690 . . 28 28 4 GLN H H 8.339 . . 29 28 4 GLN HA H 4.369 . . 30 28 4 GLN HB2 H 1.931 . . 31 28 4 GLN HB3 H 2.047 . . 32 28 4 GLN HG3 H 2.378 . . 33 28 4 GLN C C 174.818 . . 34 28 4 GLN CA C 55.719 . . 35 28 4 GLN CB C 30.350 . . 36 28 4 GLN CG C 34.075 . . 37 28 4 GLN N N 120.950 . . 38 29 5 ARG H H 8.645 . . 39 29 5 ARG HA H 4.303 . . 40 29 5 ARG HB2 H 1.923 . . 41 29 5 ARG HB3 H 2.052 . . 42 29 5 ARG HG3 H 1.680 . . 43 29 5 ARG HD3 H 3.243 . . 44 29 5 ARG C C 173.183 . . 45 29 5 ARG CA C 56.317 . . 46 29 5 ARG CB C 30.420 . . 47 29 5 ARG CG C 27.500 . . 48 29 5 ARG CD C 43.491 . . 49 29 5 ARG N N 124.060 . . 50 30 6 THR HA H 4.181 . . 51 30 6 THR HB H 4.087 . . 52 30 6 THR HG2 H 1.109 . . 53 30 6 THR CA C 63.280 . . 54 30 6 THR CB C 69.650 . . 55 30 6 THR CG2 C 21.760 . . 56 31 7 HIS H H 8.647 . . 57 31 7 HIS HA H 4.941 . . 58 31 7 HIS HB2 H 3.091 . . 59 31 7 HIS HB3 H 3.211 . . 60 31 7 HIS HD2 H 7.231 . . 61 31 7 HIS HE1 H 8.492 . . 62 31 7 HIS CA C 54.528 . . 63 31 7 HIS CB C 29.620 . . 64 31 7 HIS CD2 C 120.066 . . 65 31 7 HIS CE1 C 137.166 . . 66 31 7 HIS N N 124.700 . . 67 32 8 LEU H H 9.147 . . 68 32 8 LEU HA H 4.935 . . 69 32 8 LEU HB3 H 1.556 . . 70 32 8 LEU CA C 54.048 . . 71 32 8 LEU CB C 43.168 . . 72 32 8 LEU N N 126.773 . . 73 33 9 SER H H 9.340 . . 74 33 9 SER HA H 4.490 . . 75 33 9 SER HB2 H 4.063 . . 76 33 9 SER C C 174.793 . . 77 33 9 SER CA C 57.180 . . 78 33 9 SER CB C 65.540 . . 79 33 9 SER N N 120.480 . . 80 34 10 LEU H H 8.910 . . 81 34 10 LEU HA H 4.040 . . 82 34 10 LEU HB2 H 1.710 . . 83 34 10 LEU HB3 H 1.810 . . 84 34 10 LEU HG H 0.903 . . 85 34 10 LEU HD1 H 0.961 . . 86 34 10 LEU C C 178.182 . . 87 34 10 LEU CA C 59.380 . . 88 34 10 LEU CB C 41.090 . . 89 34 10 LEU CG C 26.566 . . 90 34 10 LEU CD1 C 23.915 . . 91 34 10 LEU N N 123.690 . . 92 35 11 GLU H H 8.650 . . 93 35 11 GLU HA H 3.910 . . 94 35 11 GLU HB2 H 1.950 . . 95 35 11 GLU HB3 H 2.115 . . 96 35 11 GLU HG3 H 2.318 . . 97 35 11 GLU C C 179.620 . . 98 35 11 GLU CA C 60.230 . . 99 35 11 GLU CB C 29.260 . . 100 35 11 GLU CG C 36.820 . . 101 35 11 GLU N N 117.240 . . 102 36 12 GLU H H 7.713 . . 103 36 12 GLU C C 177.989 . . 104 36 12 GLU CA C 59.650 . . 105 36 12 GLU CB C 30.527 . . 106 36 12 GLU N N 120.320 . . 107 37 13 LYS H H 8.723 . . 108 37 13 LYS HA H 3.793 . . 109 37 13 LYS C C 178.666 . . 110 37 13 LYS CA C 60.930 . . 111 37 13 LYS CB C 33.170 . . 112 37 13 LYS N N 121.750 . . 113 38 14 ILE H H 8.136 . . 114 38 14 ILE HA H 3.400 . . 115 38 14 ILE HB H 1.890 . . 116 38 14 ILE HG13 H 1.870 . . 117 38 14 ILE HG2 H 0.738 . . 118 38 14 ILE HD1 H 0.940 . . 119 38 14 ILE C C 177.547 . . 120 38 14 ILE CA C 66.320 . . 121 38 14 ILE CB C 38.000 . . 122 38 14 ILE CG1 C 31.940 . . 123 38 14 ILE CG2 C 17.130 . . 124 38 14 ILE CD1 C 14.198 . . 125 38 14 ILE N N 119.800 . . 126 39 15 LYS H H 7.880 . . 127 39 15 LYS HA H 3.793 . . 128 39 15 LYS HB3 H 1.789 . . 129 39 15 LYS HG2 H 1.454 . . 130 39 15 LYS HD3 H 1.689 . . 131 39 15 LYS HE3 H 3.016 . . 132 39 15 LYS CA C 60.870 . . 133 39 15 LYS CB C 33.030 . . 134 39 15 LYS CG C 24.860 . . 135 39 15 LYS CD C 29.228 . . 136 39 15 LYS CE C 42.076 . . 137 39 15 LYS N N 119.800 . . 138 40 16 LEU HA H 3.837 . . 139 40 16 LEU HB2 H 1.332 . . 140 40 16 LEU HB3 H 1.448 . . 141 40 16 LEU HG H 1.242 . . 142 40 16 LEU HD1 H 0.681 . . 143 40 16 LEU HD2 H 0.609 . . 144 40 16 LEU CA C 57.930 . . 145 40 16 LEU CB C 41.900 . . 146 40 16 LEU CG C 26.470 . . 147 40 16 LEU CD1 C 22.900 . . 148 40 16 LEU CD2 C 24.341 . . 149 41 17 MET HA H 4.455 . . 150 41 17 MET HB2 H 1.988 . . 151 41 17 MET HB3 H 2.059 . . 152 41 17 MET HG2 H 2.501 . . 153 41 17 MET HG3 H 2.569 . . 154 41 17 MET HE H 1.766 . . 155 41 17 MET C C 179.254 . . 156 41 17 MET CA C 55.500 . . 157 41 17 MET CB C 33.000 . . 158 41 17 MET CG C 32.100 . . 159 41 17 MET CE C 14.541 . . 160 42 18 ARG H H 9.115 . . 161 42 18 ARG HA H 4.280 . . 162 42 18 ARG HB2 H 2.049 . . 163 42 18 ARG HB3 H 2.097 . . 164 42 18 ARG HG3 H 1.899 . . 165 42 18 ARG HD3 H 3.284 . . 166 42 18 ARG C C 179.339 . . 167 42 18 ARG CA C 59.843 . . 168 42 18 ARG CB C 30.145 . . 169 42 18 ARG CG C 27.552 . . 170 42 18 ARG CD C 43.586 . . 171 42 18 ARG N N 121.620 . . 172 43 19 LEU H H 7.416 . . 173 43 19 LEU HA H 4.070 . . 174 43 19 LEU HB2 H 1.719 . . 175 43 19 LEU HB3 H 1.975 . . 176 43 19 LEU HG H 1.737 . . 177 43 19 LEU HD1 H 0.857 . . 178 43 19 LEU HD2 H 0.824 . . 179 43 19 LEU C C 178.525 . . 180 43 19 LEU CA C 58.410 . . 181 43 19 LEU CB C 42.400 . . 182 43 19 LEU CG C 26.600 . . 183 43 19 LEU CD1 C 24.920 . . 184 43 19 LEU CD2 C 23.489 . . 185 43 19 LEU N N 120.870 . . 186 44 20 VAL H H 8.020 . . 187 44 20 VAL HA H 3.289 . . 188 44 20 VAL HB H 1.872 . . 189 44 20 VAL HG1 H 0.672 . . 190 44 20 VAL HG2 H -0.178 . . 191 44 20 VAL C C 177.967 . . 192 44 20 VAL CA C 67.030 . . 193 44 20 VAL CB C 31.530 . . 194 44 20 VAL CG1 C 23.575 . . 195 44 20 VAL CG2 C 20.058 . . 196 44 20 VAL N N 119.490 . . 197 45 21 VAL H H 8.250 . . 198 45 21 VAL HA H 3.810 . . 199 45 21 VAL HB H 2.230 . . 200 45 21 VAL HG1 H 1.067 . . 201 45 21 VAL HG2 H 1.228 . . 202 45 21 VAL C C 180.670 . . 203 45 21 VAL CA C 67.220 . . 204 45 21 VAL CB C 31.620 . . 205 45 21 VAL CG1 C 22.023 . . 206 45 21 VAL CG2 C 24.340 . . 207 45 21 VAL N N 115.850 . . 208 46 22 ARG H H 8.375 . . 209 46 22 ARG HA H 4.177 . . 210 46 22 ARG HB2 H 1.857 . . 211 46 22 ARG HB3 H 2.103 . . 212 46 22 ARG HG2 H 1.500 . . 213 46 22 ARG HG3 H 1.673 . . 214 46 22 ARG HD3 H 3.180 . . 215 46 22 ARG C C 177.810 . . 216 46 22 ARG CA C 59.090 . . 217 46 22 ARG CB C 30.190 . . 218 46 22 ARG CG C 27.540 . . 219 46 22 ARG CD C 43.700 . . 220 46 22 ARG N N 122.870 . . 221 47 23 HIS H H 7.601 . . 222 47 23 HIS HA H 4.780 . . 223 47 23 HIS HB2 H 3.040 . . 224 47 23 HIS HB3 H 3.333 . . 225 47 23 HIS HD2 H 7.467 . . 226 47 23 HIS C C 177.020 . . 227 47 23 HIS CA C 55.870 . . 228 47 23 HIS CB C 28.966 . . 229 47 23 HIS CD2 C 120.150 . . 230 47 23 HIS N N 114.600 . . 231 48 24 LYS H H 7.720 . . 232 48 24 LYS C C 176.892 . . 233 48 24 LYS CA C 60.750 . . 234 48 24 LYS CB C 32.870 . . 235 48 24 LYS N N 120.880 . . 236 49 25 HIS H H 8.855 . . 237 49 25 HIS HA H 4.522 . . 238 49 25 HIS HB2 H 3.238 . . 239 49 25 HIS HB3 H 3.168 . . 240 49 25 HIS HD2 H 7.242 . . 241 49 25 HIS CA C 57.930 . . 242 49 25 HIS CB C 29.050 . . 243 49 25 HIS CD2 C 119.800 . . 244 49 25 HIS N N 119.930 . . 245 50 26 GLU HA H 4.378 . . 246 50 26 GLU HB2 H 1.931 . . 247 50 26 GLU HB3 H 2.039 . . 248 50 26 GLU HG3 H 2.381 . . 249 50 26 GLU C C 176.399 . . 250 50 26 GLU CA C 56.430 . . 251 50 26 GLU CB C 29.750 . . 252 50 26 GLU CG C 34.120 . . 253 51 27 LEU H H 6.854 . . 254 51 27 LEU HG H 0.471 . . 255 51 27 LEU HD1 H 0.557 . . 256 51 27 LEU HD2 H 0.557 . . 257 51 27 LEU CA C 55.340 . . 258 51 27 LEU CB C 41.080 . . 259 51 27 LEU CG C 27.100 . . 260 51 27 LEU CD1 C 23.550 . . 261 51 27 LEU CD2 C 23.550 . . 262 51 27 LEU N N 123.430 . . 263 52 28 VAL HA H 4.213 . . 264 52 28 VAL HB H 2.040 . . 265 52 28 VAL HG1 H 0.845 . . 266 52 28 VAL HG2 H 0.892 . . 267 52 28 VAL C C 174.905 . . 268 52 28 VAL CA C 60.500 . . 269 52 28 VAL CB C 34.450 . . 270 52 28 VAL CG1 C 20.016 . . 271 52 28 VAL CG2 C 21.341 . . 272 53 29 ASP H H 8.227 . . 273 53 29 ASP HA H 4.293 . . 274 53 29 ASP HB2 H 2.586 . . 275 53 29 ASP HB3 H 2.676 . . 276 53 29 ASP CA C 55.967 . . 277 53 29 ASP CB C 41.470 . . 278 53 29 ASP N N 124.030 . . 279 54 30 ARG HA H 4.096 . . 280 54 30 ARG HB3 H 2.033 . . 281 54 30 ARG HG3 H 1.667 . . 282 54 30 ARG HD3 H 3.223 . . 283 54 30 ARG C C 176.570 . . 284 54 30 ARG CA C 57.695 . . 285 54 30 ARG CB C 28.800 . . 286 54 30 ARG CG C 27.440 . . 287 54 30 ARG CD C 43.472 . . 288 55 31 LYS H H 8.123 . . 289 55 31 LYS HA H 4.992 . . 290 55 31 LYS HB3 H 1.794 . . 291 55 31 LYS HG3 H 1.408 . . 292 55 31 LYS HD2 H 1.558 . . 293 55 31 LYS HD3 H 1.697 . . 294 55 31 LYS HE2 H 2.890 . . 295 55 31 LYS HE3 H 3.010 . . 296 55 31 LYS C C 178.720 . . 297 55 31 LYS CA C 55.340 . . 298 55 31 LYS CB C 33.128 . . 299 55 31 LYS CG C 24.741 . . 300 55 31 LYS CD C 29.100 . . 301 55 31 LYS CE C 42.165 . . 302 55 31 LYS N N 120.870 . . 303 56 32 THR H H 8.568 . . 304 56 32 THR HA H 4.051 . . 305 56 32 THR HB H 4.450 . . 306 56 32 THR HG2 H 1.461 . . 307 56 32 THR C C 176.807 . . 308 56 32 THR CA C 65.920 . . 309 56 32 THR CB C 69.030 . . 310 56 32 THR CG2 C 22.400 . . 311 56 32 THR N N 116.360 . . 312 57 33 SER H H 8.990 . . 313 57 33 SER CA C 62.570 . . 314 57 33 SER N N 119.230 . . 315 58 34 GLU HA H 4.100 . . 316 58 34 GLU HB2 H 2.175 . . 317 58 34 GLU HB3 H 2.251 . . 318 58 34 GLU HG3 H 2.381 . . 319 58 34 GLU C C 179.140 . . 320 58 34 GLU CA C 59.436 . . 321 58 34 GLU CB C 29.600 . . 322 58 34 GLU CG C 36.800 . . 323 59 35 PHE H H 7.600 . . 324 59 35 PHE HA H 4.225 . . 325 59 35 PHE C C 177.195 . . 326 59 35 PHE CA C 61.690 . . 327 59 35 PHE CB C 39.400 . . 328 59 35 PHE N N 121.670 . . 329 60 36 TYR H H 8.292 . . 330 60 36 TYR HA H 4.390 . . 331 60 36 TYR C C 178.417 . . 332 60 36 TYR CA C 55.240 . . 333 60 36 TYR CB C 42.428 . . 334 60 36 TYR N N 118.340 . . 335 61 37 ALA H H 8.590 . . 336 61 37 ALA HA H 3.953 . . 337 61 37 ALA HB H 1.588 . . 338 61 37 ALA C C 180.012 . . 339 61 37 ALA CA C 55.430 . . 340 61 37 ALA CB C 18.340 . . 341 61 37 ALA N N 121.780 . . 342 62 38 LYS H H 7.630 . . 343 62 38 LYS HA H 3.982 . . 344 62 38 LYS HB2 H 1.908 . . 345 62 38 LYS HB3 H 1.860 . . 346 62 38 LYS HG2 H 1.364 . . 347 62 38 LYS HG3 H 1.040 . . 348 62 38 LYS HD2 H 1.564 . . 349 62 38 LYS HD3 H 1.610 . . 350 62 38 LYS HE2 H 2.689 . . 351 62 38 LYS HE3 H 2.854 . . 352 62 38 LYS C C 178.003 . . 353 62 38 LYS CA C 59.570 . . 354 62 38 LYS CB C 31.600 . . 355 62 38 LYS CG C 24.847 . . 356 62 38 LYS CD C 29.596 . . 357 62 38 LYS CE C 41.873 . . 358 62 38 LYS N N 121.850 . . 359 63 39 ILE H H 7.980 . . 360 63 39 ILE HA H 3.278 . . 361 63 39 ILE HB H 1.773 . . 362 63 39 ILE HG13 H 0.488 . . 363 63 39 ILE HG2 H 0.888 . . 364 63 39 ILE HD1 H -0.086 . . 365 63 39 ILE C C 177.846 . . 366 63 39 ILE CA C 61.450 . . 367 63 39 ILE CB C 34.114 . . 368 63 39 ILE N N 118.690 . . 369 64 40 ALA H H 8.102 . . 370 64 40 ALA HA H 3.792 . . 371 64 40 ALA HB H 1.202 . . 372 64 40 ALA C C 178.922 . . 373 64 40 ALA CA C 55.480 . . 374 64 40 ALA CB C 18.100 . . 375 64 40 ALA N N 122.390 . . 376 65 41 ARG H H 7.390 . . 377 65 41 ARG HA H 4.119 . . 378 65 41 ARG HB2 H 1.970 . . 379 65 41 ARG HB3 H 1.930 . . 380 65 41 ARG HG2 H 1.586 . . 381 65 41 ARG HG3 H 1.745 . . 382 65 41 ARG HD3 H 3.215 . . 383 65 41 ARG C C 177.241 . . 384 65 41 ARG CA C 59.860 . . 385 65 41 ARG CB C 29.880 . . 386 65 41 ARG CG C 27.119 . . 387 65 41 ARG CD C 43.638 . . 388 65 41 ARG N N 117.650 . . 389 66 42 ILE H H 8.295 . . 390 66 42 ILE HA H 3.834 . . 391 66 42 ILE HB H 1.600 . . 392 66 42 ILE HG12 H 1.613 . . 393 66 42 ILE HG13 H 1.086 . . 394 66 42 ILE HG2 H 0.972 . . 395 66 42 ILE HD1 H 0.443 . . 396 66 42 ILE C C 179.277 . . 397 66 42 ILE CA C 65.100 . . 398 66 42 ILE CB C 38.370 . . 399 66 42 ILE CG1 C 27.607 . . 400 66 42 ILE CG2 C 18.480 . . 401 66 42 ILE CD1 C 14.059 . . 402 66 42 ILE N N 118.700 . . 403 67 43 GLY H H 9.125 . . 404 67 43 GLY HA2 H 3.550 . . 405 67 43 GLY HA3 H 3.521 . . 406 67 43 GLY C C 175.276 . . 407 67 43 GLY CA C 47.850 . . 408 67 43 GLY N N 109.900 . . 409 68 44 TYR H H 8.075 . . 410 68 44 TYR HA H 4.933 . . 411 68 44 TYR HB2 H 3.545 . . 412 68 44 TYR HB3 H 2.983 . . 413 68 44 TYR HD1 H 7.183 . . 414 68 44 TYR HE1 H 6.794 . . 415 68 44 TYR C C 178.331 . . 416 68 44 TYR CA C 60.650 . . 417 68 44 TYR CB C 39.250 . . 418 68 44 TYR CD1 C 133.520 . . 419 68 44 TYR CE1 C 117.967 . . 420 68 44 TYR N N 122.850 . . 421 69 45 GLU H H 8.792 . . 422 69 45 GLU HA H 3.737 . . 423 69 45 GLU HB2 H 2.059 . . 424 69 45 GLU HB3 H 1.986 . . 425 69 45 GLU HG2 H 2.344 . . 426 69 45 GLU HG3 H 2.671 . . 427 69 45 GLU C C 178.384 . . 428 69 45 GLU CA C 59.560 . . 429 69 45 GLU CB C 30.180 . . 430 69 45 GLU CG C 37.057 . . 431 69 45 GLU N N 119.070 . . 432 70 46 ASP H H 8.767 . . 433 70 46 ASP HA H 4.837 . . 434 70 46 ASP HB2 H 2.944 . . 435 70 46 ASP HB3 H 2.673 . . 436 70 46 ASP C C 178.303 . . 437 70 46 ASP CA C 55.680 . . 438 70 46 ASP CB C 41.400 . . 439 70 46 ASP N N 116.440 . . 440 71 47 GLU H H 7.009 . . 441 71 47 GLU HA H 4.803 . . 442 71 47 GLU HB2 H 2.180 . . 443 71 47 GLU HB3 H 2.386 . . 444 71 47 GLU HG2 H 2.116 . . 445 71 47 GLU HG3 H 2.209 . . 446 71 47 GLU C C 176.890 . . 447 71 47 GLU CA C 55.250 . . 448 71 47 GLU CB C 30.660 . . 449 71 47 GLU CG C 35.273 . . 450 71 47 GLU N N 115.040 . . 451 72 48 GLY H H 7.425 . . 452 72 48 GLY HA2 H 3.795 . . 453 72 48 GLY HA3 H 3.872 . . 454 72 48 GLY C C 175.166 . . 455 72 48 GLY CA C 46.810 . . 456 72 48 GLY N N 109.140 . . 457 73 49 LEU H H 8.153 . . 458 73 49 LEU HA H 4.326 . . 459 73 49 LEU HB2 H 1.440 . . 460 73 49 LEU HB3 H 1.016 . . 461 73 49 LEU HG H 0.715 . . 462 73 49 LEU HD1 H 0.852 . . 463 73 49 LEU C C 177.522 . . 464 73 49 LEU CA C 54.040 . . 465 73 49 LEU CB C 43.630 . . 466 73 49 LEU CG C 25.990 . . 467 73 49 LEU CD1 C 23.600 . . 468 73 49 LEU N N 120.850 . . 469 74 50 ALA H H 8.739 . . 470 74 50 ALA HA H 4.293 . . 471 74 50 ALA HB H 1.365 . . 472 74 50 ALA C C 176.205 . . 473 74 50 ALA CA C 51.740 . . 474 74 50 ALA CB C 17.320 . . 475 74 50 ALA N N 126.850 . . 476 75 51 ILE H H 7.658 . . 477 75 51 ILE HA H 4.053 . . 478 75 51 ILE HB H 1.661 . . 479 75 51 ILE HG12 H 0.908 . . 480 75 51 ILE HG13 H 1.448 . . 481 75 51 ILE HG2 H 0.807 . . 482 75 51 ILE HD1 H 0.796 . . 483 75 51 ILE C C 175.254 . . 484 75 51 ILE CA C 60.050 . . 485 75 51 ILE CB C 39.660 . . 486 75 51 ILE CG1 C 26.550 . . 487 75 51 ILE CG2 C 17.916 . . 488 75 51 ILE CD1 C 14.590 . . 489 75 51 ILE N N 121.370 . . 490 76 52 HIS H H 8.880 . . 491 76 52 HIS HA H 4.595 . . 492 76 52 HIS HB2 H 3.099 . . 493 76 52 HIS HB3 H 2.949 . . 494 76 52 HIS HD2 H 6.923 . . 495 76 52 HIS HE1 H 7.193 . . 496 76 52 HIS C C 174.669 . . 497 76 52 HIS CA C 56.340 . . 498 76 52 HIS CB C 30.660 . . 499 76 52 HIS CD2 C 119.840 . . 500 76 52 HIS CE1 C 133.527 . . 501 76 52 HIS N N 119.080 . . 502 77 53 THR H H 7.196 . . 503 77 53 THR HA H 4.747 . . 504 77 53 THR HB H 4.615 . . 505 77 53 THR HG2 H 1.174 . . 506 77 53 THR C C 174.063 . . 507 77 53 THR CA C 58.910 . . 508 77 53 THR CB C 73.130 . . 509 77 53 THR CG2 C 22.190 . . 510 77 53 THR N N 107.290 . . 511 78 54 GLU H H 9.120 . . 512 78 54 GLU HA H 3.659 . . 513 78 54 GLU HB3 H 2.141 . . 514 78 54 GLU HG2 H 2.248 . . 515 78 54 GLU HG3 H 2.630 . . 516 78 54 GLU C C 177.760 . . 517 78 54 GLU CA C 60.050 . . 518 78 54 GLU CB C 29.300 . . 519 78 54 GLU CG C 35.328 . . 520 78 54 GLU N N 123.310 . . 521 79 55 SER H H 8.448 . . 522 79 55 SER HA H 4.028 . . 523 79 55 SER HB2 H 3.906 . . 524 79 55 SER HB3 H 3.938 . . 525 79 55 SER C C 176.572 . . 526 79 55 SER CA C 61.130 . . 527 79 55 SER CB C 62.500 . . 528 79 55 SER N N 114.370 . . 529 80 56 ALA HA H 4.311 . . 530 80 56 ALA HB H 1.579 . . 531 80 56 ALA C C 180.301 . . 532 80 56 ALA CA C 55.110 . . 533 80 56 ALA CB C 19.010 . . 534 81 57 CYS H H 7.890 . . 535 81 57 CYS HA H 3.701 . . 536 81 57 CYS HB2 H 3.178 . . 537 81 57 CYS HB3 H 2.828 . . 538 81 57 CYS C C 175.290 . . 539 81 57 CYS CA C 62.220 . . 540 81 57 CYS CB C 27.200 . . 541 81 57 CYS N N 118.870 . . 542 82 58 ARG H H 8.414 . . 543 82 58 ARG HA H 3.161 . . 544 82 58 ARG HB3 H 1.620 . . 545 82 58 ARG HG2 H 1.666 . . 546 82 58 ARG HG3 H 1.499 . . 547 82 58 ARG HD2 H 3.115 . . 548 82 58 ARG HD3 H 3.172 . . 549 82 58 ARG C C 178.092 . . 550 82 58 ARG CA C 59.900 . . 551 82 58 ARG CB C 30.350 . . 552 82 58 ARG CG C 27.540 . . 553 82 58 ARG CD C 43.640 . . 554 82 58 ARG N N 118.610 . . 555 83 59 ASN H H 8.390 . . 556 83 59 ASN C C 178.477 . . 557 83 59 ASN CA C 56.714 . . 558 83 59 ASN CB C 38.360 . . 559 83 59 ASN N N 115.450 . . 560 84 60 GLN H H 8.150 . . 561 84 60 GLN HA H 4.106 . . 562 84 60 GLN HB3 H 2.161 . . 563 84 60 GLN HG2 H 2.431 . . 564 84 60 GLN HG3 H 2.369 . . 565 84 60 GLN HE21 H 7.478 . . 566 84 60 GLN HE22 H 6.880 . . 567 84 60 GLN C C 178.420 . . 568 84 60 GLN CA C 58.751 . . 569 84 60 GLN CB C 27.839 . . 570 84 60 GLN CG C 33.527 . . 571 84 60 GLN N N 120.650 . . 572 84 60 GLN NE2 N 113.280 . . 573 85 61 ILE H H 7.900 . . 574 85 61 ILE HA H 3.686 . . 575 85 61 ILE HB H 1.933 . . 576 85 61 ILE HG12 H 1.688 . . 577 85 61 ILE HG13 H 1.795 . . 578 85 61 ILE HG2 H 1.074 . . 579 85 61 ILE HD1 H 0.871 . . 580 85 61 ILE C C 177.962 . . 581 85 61 ILE CA C 65.940 . . 582 85 61 ILE CB C 38.130 . . 583 85 61 ILE CG1 C 29.748 . . 584 85 61 ILE CG2 C 17.658 . . 585 85 61 ILE CD1 C 15.970 . . 586 85 61 ILE N N 121.580 . . 587 86 62 ILE H H 8.563 . . 588 86 62 ILE HA H 3.803 . . 589 86 62 ILE HB H 1.982 . . 590 86 62 ILE HG12 H 1.264 . . 591 86 62 ILE HG13 H 1.769 . . 592 86 62 ILE HG2 H 0.962 . . 593 86 62 ILE HD1 H 0.866 . . 594 86 62 ILE C C 179.326 . . 595 86 62 ILE CA C 65.380 . . 596 86 62 ILE CB C 37.750 . . 597 86 62 ILE CG1 C 29.381 . . 598 86 62 ILE CG2 C 17.096 . . 599 86 62 ILE CD1 C 13.383 . . 600 86 62 ILE N N 120.660 . . 601 87 63 SER H H 8.098 . . 602 87 63 SER C C 176.227 . . 603 87 63 SER CA C 61.990 . . 604 87 63 SER N N 116.300 . . 605 88 64 ILE HB H 1.653 . . 606 88 64 ILE HG12 H 1.444 . . 607 88 64 ILE HG13 H 0.903 . . 608 88 64 ILE HD1 H 0.836 . . 609 88 64 ILE C C 179.516 . . 610 88 64 ILE CA C 66.090 . . 611 88 64 ILE CB C 39.741 . . 612 88 64 ILE CG1 C 26.385 . . 613 88 64 ILE CG2 C 17.902 . . 614 88 64 ILE CD1 C 14.674 . . 615 89 65 MET H H 8.540 . . 616 89 65 MET HE H 2.282 . . 617 89 65 MET C C 179.291 . . 618 89 65 MET CA C 56.260 . . 619 89 65 MET CE C 15.964 . . 620 89 65 MET N N 119.190 . . 621 90 66 ARG H H 8.750 . . 622 90 66 ARG HA H 4.249 . . 623 90 66 ARG HB3 H 2.104 . . 624 90 66 ARG HG3 H 1.901 . . 625 90 66 ARG HD2 H 3.192 . . 626 90 66 ARG HD3 H 3.278 . . 627 90 66 ARG C C 177.953 . . 628 90 66 ARG CA C 60.060 . . 629 90 66 ARG CB C 30.400 . . 630 90 66 ARG CG C 27.780 . . 631 90 66 ARG CD C 43.570 . . 632 90 66 ARG N N 123.890 . . 633 91 67 VAL H H 8.107 . . 634 91 67 VAL HA H 3.780 . . 635 91 67 VAL HB H 2.281 . . 636 91 67 VAL HG1 H 1.184 . . 637 91 67 VAL HG2 H 1.068 . . 638 91 67 VAL C C 178.677 . . 639 91 67 VAL CA C 66.630 . . 640 91 67 VAL CB C 31.457 . . 641 91 67 VAL CG1 C 23.376 . . 642 91 67 VAL CG2 C 21.910 . . 643 91 67 VAL N N 122.100 . . 644 92 68 TYR HD1 H 7.250 . . 645 92 68 TYR HE1 H 6.800 . . 646 92 68 TYR C C 177.064 . . 647 92 68 TYR CD1 C 133.500 . . 648 92 68 TYR CE1 C 117.967 . . 649 93 69 GLU H H 8.212 . . 650 93 69 GLU HA H 3.720 . . 651 93 69 GLU HB3 H 2.146 . . 652 93 69 GLU HG3 H 2.570 . . 653 93 69 GLU C C 179.665 . . 654 93 69 GLU CA C 59.358 . . 655 93 69 GLU CB C 29.227 . . 656 93 69 GLU CG C 35.800 . . 657 93 69 GLU N N 118.150 . . 658 94 70 GLN H H 7.724 . . 659 94 70 GLN HA H 4.129 . . 660 94 70 GLN HB3 H 2.276 . . 661 94 70 GLN HG2 H 2.503 . . 662 94 70 GLN HG3 H 2.623 . . 663 94 70 GLN C C 178.755 . . 664 94 70 GLN CA C 58.830 . . 665 94 70 GLN CB C 28.385 . . 666 94 70 GLN CG C 34.070 . . 667 94 70 GLN N N 120.208 . . 668 95 71 ARG H H 8.590 . . 669 95 71 ARG HA H 4.099 . . 670 95 71 ARG HB2 H 2.248 . . 671 95 71 ARG HB3 H 1.943 . . 672 95 71 ARG C C 179.876 . . 673 95 71 ARG CA C 57.100 . . 674 95 71 ARG CB C 29.455 . . 675 95 71 ARG N N 123.156 . . 676 96 72 LEU H H 8.269 . . 677 96 72 LEU HA H 3.818 . . 678 96 72 LEU HB2 H 1.448 . . 679 96 72 LEU HB3 H 1.334 . . 680 96 72 LEU HG H 1.229 . . 681 96 72 LEU HD1 H 0.612 . . 682 96 72 LEU HD2 H 0.677 . . 683 96 72 LEU C C 179.612 . . 684 96 72 LEU CA C 57.720 . . 685 96 72 LEU CB C 41.990 . . 686 96 72 LEU CG C 26.416 . . 687 96 72 LEU CD1 C 24.440 . . 688 96 72 LEU CD2 C 23.180 . . 689 96 72 LEU N N 120.520 . . 690 97 73 ALA H H 7.449 . . 691 97 73 ALA HA H 4.114 . . 692 97 73 ALA HB H 1.293 . . 693 97 73 ALA C C 178.505 . . 694 97 73 ALA CA C 53.740 . . 695 97 73 ALA CB C 18.500 . . 696 97 73 ALA N N 119.230 . . 697 98 74 HIS H H 7.602 . . 698 98 74 HIS HA H 4.777 . . 699 98 74 HIS HB2 H 3.038 . . 700 98 74 HIS HB3 H 3.486 . . 701 98 74 HIS HD2 H 7.376 . . 702 98 74 HIS C C 174.124 . . 703 98 74 HIS CA C 55.160 . . 704 98 74 HIS CB C 29.290 . . 705 98 74 HIS CD2 C 120.200 . . 706 98 74 HIS N N 114.230 . . 707 99 75 ARG H H 7.566 . . 708 99 75 ARG HA H 4.297 . . 709 99 75 ARG HB2 H 1.837 . . 710 99 75 ARG HB3 H 1.925 . . 711 99 75 ARG HG2 H 1.676 . . 712 99 75 ARG HG3 H 1.737 . . 713 99 75 ARG HD3 H 3.183 . . 714 99 75 ARG C C 175.996 . . 715 99 75 ARG CA C 57.500 . . 716 99 75 ARG CB C 30.600 . . 717 99 75 ARG CG C 26.850 . . 718 99 75 ARG CD C 43.656 . . 719 99 75 ARG N N 122.600 . . 720 100 76 GLN H H 8.175 . . 721 100 76 GLN HA H 4.810 . . 722 100 76 GLN HB2 H 1.880 . . 723 100 76 GLN HB3 H 2.188 . . 724 100 76 GLN HG3 H 2.434 . . 725 100 76 GLN HE21 H 7.471 . . 726 100 76 GLN HE22 H 6.921 . . 727 100 76 GLN CA C 53.240 . . 728 100 76 GLN CB C 30.010 . . 729 100 76 GLN CG C 33.500 . . 730 100 76 GLN N N 125.130 . . 731 100 76 GLN NE2 N 112.155 . . 732 101 77 PRO HA H 4.383 . . 733 101 77 PRO HB2 H 1.922 . . 734 101 77 PRO HB3 H 2.340 . . 735 101 77 PRO HG2 H 2.023 . . 736 101 77 PRO HD2 H 3.718 . . 737 101 77 PRO HD3 H 3.810 . . 738 101 77 PRO C C 177.911 . . 739 101 77 PRO CA C 63.980 . . 740 101 77 PRO CB C 32.044 . . 741 101 77 PRO CG C 27.651 . . 742 101 77 PRO CD C 50.875 . . 743 102 78 GLY H H 8.830 . . 744 102 78 GLY HA2 H 4.107 . . 745 102 78 GLY HA3 H 3.771 . . 746 102 78 GLY C C 174.679 . . 747 102 78 GLY CA C 45.530 . . 748 102 78 GLY N N 111.760 . . 749 103 79 MET H H 7.560 . . 750 103 79 MET HA H 4.400 . . 751 103 79 MET HB3 H 2.133 . . 752 103 79 MET HG2 H 2.587 . . 753 103 79 MET HG3 H 2.624 . . 754 103 79 MET C C 175.755 . . 755 103 79 MET CA C 55.990 . . 756 103 79 MET CB C 33.320 . . 757 103 79 MET CG C 32.180 . . 758 103 79 MET N N 120.500 . . 759 104 80 LYS H H 8.655 . . 760 104 80 LYS HA H 4.498 . . 761 104 80 LYS HB2 H 1.811 . . 762 104 80 LYS HB3 H 1.872 . . 763 104 80 LYS HG2 H 1.464 . . 764 104 80 LYS HG3 H 1.532 . . 765 104 80 LYS HD3 H 1.723 . . 766 104 80 LYS HE3 H 3.030 . . 767 104 80 LYS C C 176.442 . . 768 104 80 LYS CA C 56.280 . . 769 104 80 LYS CB C 33.100 . . 770 104 80 LYS CG C 24.673 . . 771 104 80 LYS CD C 29.100 . . 772 104 80 LYS CE C 42.113 . . 773 104 80 LYS N N 126.050 . . 774 105 81 THR H H 8.320 . . 775 105 81 THR HA H 4.786 . . 776 105 81 THR HB H 4.285 . . 777 105 81 THR HG2 H 1.198 . . 778 105 81 THR C C 175.160 . . 779 105 81 THR CA C 60.080 . . 780 105 81 THR CB C 70.610 . . 781 105 81 THR CG2 C 22.336 . . 782 105 81 THR N N 117.020 . . 783 106 82 THR H H 8.650 . . 784 106 82 THR HA H 4.788 . . 785 106 82 THR HG2 H 1.349 . . 786 106 82 THR C C 175.783 . . 787 106 82 THR CA C 59.580 . . 788 106 82 THR CB C 69.551 . . 789 106 82 THR CG2 C 22.054 . . 790 106 82 THR N N 115.060 . . 791 107 83 PRO HA H 4.349 . . 792 107 83 PRO HB2 H 2.301 . . 793 107 83 PRO HB3 H 2.345 . . 794 107 83 PRO HG2 H 2.022 . . 795 107 83 PRO HD2 H 3.730 . . 796 107 83 PRO HD3 H 3.813 . . 797 107 83 PRO C C 179.948 . . 798 107 83 PRO CA C 65.380 . . 799 107 83 PRO CB C 31.790 . . 800 107 83 PRO CG C 27.520 . . 801 107 83 PRO CD C 50.746 . . 802 108 84 GLU H H 8.774 . . 803 108 84 GLU HA H 3.900 . . 804 108 84 GLU HB2 H 2.117 . . 805 108 84 GLU HB3 H 1.952 . . 806 108 84 GLU HG3 H 2.322 . . 807 108 84 GLU C C 178.148 . . 808 108 84 GLU CA C 60.470 . . 809 108 84 GLU CB C 29.219 . . 810 108 84 GLU CG C 36.820 . . 811 108 84 GLU N N 118.820 . . 812 109 85 GLU H H 7.620 . . 813 109 85 GLU HA H 4.088 . . 814 109 85 GLU HB3 H 2.188 . . 815 109 85 GLU HG2 H 2.245 . . 816 109 85 GLU HG3 H 2.378 . . 817 109 85 GLU C C 179.185 . . 818 109 85 GLU CA C 59.650 . . 819 109 85 GLU CB C 29.930 . . 820 109 85 GLU CG C 36.510 . . 821 109 85 GLU N N 119.820 . . 822 110 86 ASP H H 8.373 . . 823 110 86 ASP HA H 4.416 . . 824 110 86 ASP HB2 H 2.835 . . 825 110 86 ASP HB3 H 2.695 . . 826 110 86 ASP C C 178.823 . . 827 110 86 ASP CA C 57.350 . . 828 110 86 ASP CB C 40.010 . . 829 110 86 ASP N N 120.070 . . 830 111 87 GLU H H 8.126 . . 831 111 87 GLU HA H 4.090 . . 832 111 87 GLU HB2 H 2.042 . . 833 111 87 GLU HG2 H 2.245 . . 834 111 87 GLU HG3 H 2.376 . . 835 111 87 GLU CA C 59.770 . . 836 111 87 GLU CB C 28.790 . . 837 111 87 GLU CG C 36.400 . . 838 111 87 GLU N N 122.460 . . 839 113 89 ASP CA C 57.035 . . 840 113 89 ASP CB C 32.839 . . 841 114 90 GLN H H 7.973 . . 842 114 90 GLN HA H 4.168 . . 843 114 90 GLN HB3 H 2.280 . . 844 114 90 GLN HG2 H 2.506 . . 845 114 90 GLN HG3 H 2.626 . . 846 114 90 GLN HE21 H 6.858 . . 847 114 90 GLN HE22 H 7.516 . . 848 114 90 GLN C C 179.998 . . 849 114 90 GLN CA C 59.350 . . 850 114 90 GLN CB C 28.429 . . 851 114 90 GLN CG C 34.050 . . 852 114 90 GLN N N 119.813 . . 853 114 90 GLN NE2 N 112.800 . . 854 115 91 LEU H H 8.246 . . 855 115 91 LEU HA H 4.130 . . 856 115 91 LEU HB3 H 2.541 . . 857 115 91 LEU C C 179.016 . . 858 115 91 LEU CA C 59.350 . . 859 115 91 LEU CB C 36.400 . . 860 115 91 LEU CG C 29.380 . . 861 115 91 LEU N N 123.270 . . 862 116 92 CYS H H 8.450 . . 863 116 92 CYS C C 176.791 . . 864 116 92 CYS CA C 64.260 . . 865 116 92 CYS N N 118.620 . . 866 117 93 ASP H H 8.403 . . 867 117 93 ASP HA H 4.353 . . 868 117 93 ASP HB2 H 3.101 . . 869 117 93 ASP HB3 H 2.812 . . 870 117 93 ASP C C 178.732 . . 871 117 93 ASP CA C 57.900 . . 872 117 93 ASP CB C 41.660 . . 873 117 93 ASP N N 121.420 . . 874 118 94 GLU H H 7.803 . . 875 118 94 GLU HA H 4.099 . . 876 118 94 GLU HB3 H 2.188 . . 877 118 94 GLU HG2 H 2.376 . . 878 118 94 GLU HG3 H 2.245 . . 879 118 94 GLU C C 176.618 . . 880 118 94 GLU CA C 59.820 . . 881 118 94 GLU CB C 29.480 . . 882 118 94 GLU CG C 36.550 . . 883 118 94 GLU N N 121.050 . . 884 119 95 TRP H H 8.663 . . 885 119 95 TRP HB2 H 2.258 . . 886 119 95 TRP HD1 H 7.471 . . 887 119 95 TRP HE1 H 10.266 . . 888 119 95 TRP HE3 H 6.500 . . 889 119 95 TRP HZ2 H 7.540 . . 890 119 95 TRP HZ3 H 7.200 . . 891 119 95 TRP HH2 H 6.500 . . 892 119 95 TRP C C 177.015 . . 893 119 95 TRP CA C 59.006 . . 894 119 95 TRP CD1 C 125.840 . . 895 119 95 TRP NE1 N 128.650 . . 896 120 96 LYS H H 9.075 . . 897 120 96 LYS HA H 3.611 . . 898 120 96 LYS HB2 H 2.295 . . 899 120 96 LYS HB3 H 2.171 . . 900 120 96 LYS HG3 H 1.374 . . 901 120 96 LYS HD2 H 1.830 . . 902 120 96 LYS HD3 H 1.901 . . 903 120 96 LYS C C 179.233 . . 904 120 96 LYS CA C 59.640 . . 905 120 96 LYS CB C 32.457 . . 906 120 96 LYS CG C 29.150 . . 907 120 96 LYS N N 120.400 . . 908 121 97 ALA H H 8.010 . . 909 121 97 ALA HA H 4.125 . . 910 121 97 ALA HB H 1.529 . . 911 121 97 ALA C C 180.517 . . 912 121 97 ALA CA C 55.030 . . 913 121 97 ALA CB C 17.720 . . 914 121 97 ALA N N 121.050 . . 915 122 98 ARG H H 7.590 . . 916 122 98 ARG C C 175.642 . . 917 122 98 ARG CA C 57.500 . . 918 122 98 ARG CB C 27.400 . . 919 122 98 ARG N N 121.800 . . 920 123 99 LEU H H 7.994 . . 921 123 99 LEU HA H 3.574 . . 922 123 99 LEU HB2 H 3.111 . . 923 123 99 LEU HB3 H 2.894 . . 924 123 99 LEU HG H 0.530 . . 925 123 99 LEU HD1 H 0.254 . . 926 123 99 LEU CA C 57.750 . . 927 123 99 LEU CB C 40.923 . . 928 123 99 LEU CG C 25.193 . . 929 123 99 LEU CD1 C 21.240 . . 930 123 99 LEU N N 119.466 . . 931 124 100 SER HA H 4.521 . . 932 124 100 SER HB2 H 2.849 . . 933 124 100 SER HB3 H 3.095 . . 934 124 100 SER C C 176.561 . . 935 124 100 SER CA C 61.520 . . 936 124 100 SER CB C 62.850 . . 937 125 101 GLU H H 7.877 . . 938 125 101 GLU HA H 4.050 . . 939 125 101 GLU HB2 H 2.194 . . 940 125 101 GLU HB3 H 2.261 . . 941 125 101 GLU HG2 H 2.251 . . 942 125 101 GLU HG3 H 2.445 . . 943 125 101 GLU C C 178.928 . . 944 125 101 GLU CA C 59.040 . . 945 125 101 GLU CB C 29.560 . . 946 125 101 GLU CG C 36.175 . . 947 125 101 GLU N N 123.870 . . 948 126 102 LEU H H 7.665 . . 949 126 102 LEU HA H 4.140 . . 950 126 102 LEU HB2 H 1.640 . . 951 126 102 LEU HB3 H 1.542 . . 952 126 102 LEU HG H 0.652 . . 953 126 102 LEU HD1 H 0.744 . . 954 126 102 LEU C C 176.671 . . 955 126 102 LEU CA C 57.100 . . 956 126 102 LEU CB C 42.260 . . 957 126 102 LEU CG C 25.290 . . 958 126 102 LEU CD1 C 23.180 . . 959 126 102 LEU N N 120.170 . . 960 127 103 GLN C C 177.729 . . 961 127 103 GLN CA C 58.300 . . 962 127 103 GLN CB C 28.070 . . 963 128 104 GLN H H 8.148 . . 964 128 104 GLN HA H 4.098 . . 965 128 104 GLN HB3 H 2.040 . . 966 128 104 GLN HG2 H 2.322 . . 967 128 104 GLN HG3 H 2.258 . . 968 128 104 GLN HE21 H 7.356 . . 969 128 104 GLN HE22 H 6.763 . . 970 128 104 GLN C C 177.520 . . 971 128 104 GLN CA C 57.700 . . 972 128 104 GLN CB C 28.824 . . 973 128 104 GLN CG C 34.050 . . 974 128 104 GLN N N 118.820 . . 975 128 104 GLN NE2 N 112.340 . . 976 129 105 TYR H H 7.860 . . 977 129 105 TYR HA H 4.400 . . 978 129 105 TYR HB2 H 3.033 . . 979 129 105 TYR HB3 H 3.209 . . 980 129 105 TYR HD1 H 7.140 . . 981 129 105 TYR HE1 H 6.795 . . 982 129 105 TYR CA C 59.460 . . 983 129 105 TYR CB C 38.180 . . 984 129 105 TYR CD1 C 133.150 . . 985 129 105 TYR CE1 C 118.209 . . 986 129 105 TYR N N 120.140 . . 987 130 106 ARG H H 7.851 . . 988 130 106 ARG HA H 4.101 . . 989 130 106 ARG HB3 H 1.895 . . 990 130 106 ARG HG2 H 1.663 . . 991 130 106 ARG HG3 H 1.744 . . 992 130 106 ARG HD3 H 3.206 . . 993 130 106 ARG C C 177.498 . . 994 130 106 ARG CA C 57.700 . . 995 130 106 ARG CB C 30.700 . . 996 130 106 ARG CG C 27.228 . . 997 130 106 ARG CD C 43.567 . . 998 130 106 ARG N N 121.050 . . 999 131 107 GLU H H 8.140 . . 1000 131 107 GLU HA H 4.099 . . 1001 131 107 GLU HB3 H 1.999 . . 1002 131 107 GLU HG3 H 2.264 . . 1003 131 107 GLU C C 177.122 . . 1004 131 107 GLU CA C 57.600 . . 1005 131 107 GLU CB C 29.940 . . 1006 131 107 GLU CG C 33.768 . . 1007 131 107 GLU N N 120.420 . . 1008 132 108 LYS H H 7.905 . . 1009 132 108 LYS HA H 4.131 . . 1010 132 108 LYS HB2 H 1.632 . . 1011 132 108 LYS HB3 H 1.607 . . 1012 132 108 LYS HG2 H 1.290 . . 1013 132 108 LYS HG3 H 1.204 . . 1014 132 108 LYS HE3 H 2.899 . . 1015 132 108 LYS C C 176.725 . . 1016 132 108 LYS CA C 57.070 . . 1017 132 108 LYS CB C 33.160 . . 1018 132 108 LYS CG C 24.672 . . 1019 132 108 LYS CE C 42.184 . . 1020 132 108 LYS N N 120.570 . . 1021 133 109 PHE H H 7.956 . . 1022 133 109 PHE HA H 4.522 . . 1023 133 109 PHE HB2 H 3.097 . . 1024 133 109 PHE HB3 H 2.843 . . 1025 133 109 PHE HD1 H 7.079 . . 1026 133 109 PHE HE1 H 7.133 . . 1027 133 109 PHE HZ H 7.221 . . 1028 133 109 PHE C C 175.617 . . 1029 133 109 PHE CA C 58.100 . . 1030 133 109 PHE CB C 39.360 . . 1031 133 109 PHE CD1 C 133.153 . . 1032 133 109 PHE CE1 C 131.650 . . 1033 133 109 PHE CZ C 132.028 . . 1034 133 109 PHE N N 119.840 . . 1035 134 110 LEU H H 7.885 . . 1036 134 110 LEU HA H 4.350 . . 1037 134 110 LEU HB2 H 1.640 . . 1038 134 110 LEU HB3 H 1.540 . . 1039 134 110 LEU C C 176.911 . . 1040 134 110 LEU CA C 55.230 . . 1041 134 110 LEU CB C 42.340 . . 1042 134 110 LEU N N 123.320 . . 1043 135 111 VAL H H 7.947 . . 1044 135 111 VAL HA H 4.107 . . 1045 135 111 VAL HB H 2.086 . . 1046 135 111 VAL HG1 H 0.918 . . 1047 135 111 VAL CA C 62.250 . . 1048 135 111 VAL CB C 33.060 . . 1049 135 111 VAL CG1 C 21.004 . . 1050 135 111 VAL N N 121.080 . . stop_ save_