data_36101 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the complex between UVSSA acidic region and TFIIH p62 PH domain ; _BMRB_accession_number 36101 _BMRB_flat_file_name bmr36101.str _Entry_type original _Submission_date 2017-06-27 _Accession_date 2017-12-27 _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 Okuda M. . . 2 Nishimura Y. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 860 "13C chemical shifts" 662 "15N chemical shifts" 156 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-07-11 original BMRB . stop_ _Original_release_date 2017-12-27 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Common TFIIH recruitment mechanism in global genome and transcription-coupled repair subpathways ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29069470 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Okuda M. . . 2 Nakazawa Y. . . 3 Guo C. . . 4 Ogi T. . . 5 Nishimura Y. . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 45 _Journal_issue 22 _Journal_ASTM NARHAD _Journal_ISSN 1362-4962 _Journal_CSD 0389 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13043 _Page_last 13055 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DP1, General transcription factor IIH subunit 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 5507.810 _Mol_thiol_state 'not present' _Details 'The three amino acids (GSM) at the N terminus do not derive from UVSSA.' ############################## # Polymer residue sequence # ############################## _Residue_count 48 _Mol_residue_sequence ; GSMRRRTEALGDAEEDEDDE DFVEVPEKEGYEPHIPDHLR PEYGLEAA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . GLY 2 . SER 3 . MET 4 390 ARG 5 391 ARG 6 392 ARG 7 393 THR 8 394 GLU 9 395 ALA 10 396 LEU 11 397 GLY 12 398 ASP 13 399 ALA 14 400 GLU 15 401 GLU 16 402 ASP 17 403 GLU 18 404 ASP 19 405 ASP 20 406 GLU 21 407 ASP 22 408 PHE 23 409 VAL 24 410 GLU 25 411 VAL 26 412 PRO 27 413 GLU 28 414 LYS 29 415 GLU 30 416 GLY 31 417 TYR 32 418 GLU 33 419 PRO 34 420 HIS 35 421 ILE 36 422 PRO 37 423 ASP 38 424 HIS 39 425 LEU 40 426 ARG 41 427 PRO 42 428 GLU 43 429 TYR 44 430 GLY 45 431 LEU 46 432 GLU 47 433 ALA 48 434 ALA 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 entity_2 _Molecular_mass 12450.445 _Mol_thiol_state 'all free' _Details 'The two amino acids (GS) at the N terminus do not derive from TFIIH p62.' _Residue_count 110 _Mol_residue_sequence ; GSMATSSEEVLLIVKKVRQK KQDGALYLMAERIAWAPEGK DRFTISHMYADIKCQKISPE GKAKIQLQLVLHAGDTTNFH FSNESTAVKERDAVKDLLQQ LLPKFKRKAN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . GLY 2 . SER 3 1 MET 4 2 ALA 5 3 THR 6 4 SER 7 5 SER 8 6 GLU 9 7 GLU 10 8 VAL 11 9 LEU 12 10 LEU 13 11 ILE 14 12 VAL 15 13 LYS 16 14 LYS 17 15 VAL 18 16 ARG 19 17 GLN 20 18 LYS 21 19 LYS 22 20 GLN 23 21 ASP 24 22 GLY 25 23 ALA 26 24 LEU 27 25 TYR 28 26 LEU 29 27 MET 30 28 ALA 31 29 GLU 32 30 ARG 33 31 ILE 34 32 ALA 35 33 TRP 36 34 ALA 37 35 PRO 38 36 GLU 39 37 GLY 40 38 LYS 41 39 ASP 42 40 ARG 43 41 PHE 44 42 THR 45 43 ILE 46 44 SER 47 45 HIS 48 46 MET 49 47 TYR 50 48 ALA 51 49 ASP 52 50 ILE 53 51 LYS 54 52 CYS 55 53 GLN 56 54 LYS 57 55 ILE 58 56 SER 59 57 PRO 60 58 GLU 61 59 GLY 62 60 LYS 63 61 ALA 64 62 LYS 65 63 ILE 66 64 GLN 67 65 LEU 68 66 GLN 69 67 LEU 70 68 VAL 71 69 LEU 72 70 HIS 73 71 ALA 74 72 GLY 75 73 ASP 76 74 THR 77 75 THR 78 76 ASN 79 77 PHE 80 78 HIS 81 79 PHE 82 80 SER 83 81 ASN 84 82 GLU 85 83 SER 86 84 THR 87 85 ALA 88 86 VAL 89 87 LYS 90 88 GLU 91 89 ARG 92 90 ASP 93 91 ALA 94 92 VAL 95 93 LYS 96 94 ASP 97 95 LEU 98 96 LEU 99 97 GLN 100 98 GLN 101 99 LEU 102 100 LEU 103 101 PRO 104 102 LYS 105 103 PHE 106 104 LYS 107 105 ARG 108 106 LYS 109 107 ALA 110 108 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'UVSSA, KIAA1530' $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens 'GTF2H1, BTF2' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . . $entity_2 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.40 mM [U-99% 13C; U-99% 15N] UVSSA, 0.48 mM TFIIH p62, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 0.48 mM 'natural abundance' $entity_1 0.40 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.40 mM [U-99% 13C; U-99% 15N] UVSSA, 0.48 mM TFIIH p62, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 0.48 mM 'natural abundance' $entity_1 0.40 mM '[U-99% 13C; U-99% 15N]' D2O 100 % [U-2H] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '0.40 mM [U-99% 13C; U-99% 15N] TFIIH p62, 0.48 mM UVSSA, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 0.40 mM '[U-99% 13C; U-99% 15N]' $entity_1 0.48 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '0.40 mM [U-99% 13C; U-99% 15N] TFIIH p62, 0.48 mM UVSSA, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 0.40 mM '[U-99% 13C; U-99% 15N]' $entity_1 0.48 mM 'natural abundance' D2O 100 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _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_4 _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 950 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_H(CCO)NH_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_3 save_ save_3D_C(CO)NH_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_3 save_ save_3D_HBHA(CO)NH_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_3 save_ save_3D_HNCO_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_HNHB_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_3 save_ save_3D_HNHB_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _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 'ionic strength' 20 . mM pH 6.80 . pH pressure 1 . atm temperature 305 . 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 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.000 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 external 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HBHA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D 1H-15N NOESY' '2D 1H-13C HSQC' '2D 1H-13C HSQC aromatic' '3D 1H-13C NOESY' '3D HCCH-TOCSY' '3D HNHB' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 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 1 390 4 ARG HA H 4.3120 0.0000 1 2 390 4 ARG HB2 H 1.7430 0.0000 2 3 390 4 ARG HB3 H 1.7920 0.0000 2 4 390 4 ARG HG3 H 1.6060 0.0000 2 5 390 4 ARG HD3 H 3.1760 0.0000 2 6 390 4 ARG C C 176.0650 0.0000 1 7 390 4 ARG CA C 56.1550 0.0000 1 8 390 4 ARG CB C 30.7910 0.0000 1 9 390 4 ARG N N 123.8550 0.0000 1 10 391 5 ARG H H 8.4270 0.0000 1 11 391 5 ARG HA H 4.3210 0.0000 1 12 391 5 ARG HB2 H 1.7440 0.0000 2 13 391 5 ARG HB3 H 1.8290 0.0000 2 14 391 5 ARG HG3 H 1.6210 0.0000 2 15 391 5 ARG HD3 H 3.1860 0.0000 2 16 391 5 ARG C C 176.2780 0.0000 1 17 391 5 ARG CA C 56.1190 0.0000 1 18 391 5 ARG CB C 30.8860 0.0000 1 19 391 5 ARG N N 124.0630 0.0000 1 20 392 6 ARG H H 8.5030 0.0000 1 21 392 6 ARG HA H 4.3860 0.0000 1 22 392 6 ARG HB2 H 1.7930 0.0000 2 23 392 6 ARG HB3 H 1.8910 0.0000 2 24 392 6 ARG HG3 H 1.6330 0.0000 2 25 392 6 ARG HD3 H 3.2010 0.0000 2 26 392 6 ARG C C 176.5700 0.0000 1 27 392 6 ARG CA C 56.4280 0.0000 1 28 392 6 ARG CB C 30.7650 0.0000 1 29 392 6 ARG N N 123.9950 0.0000 1 30 393 7 THR H H 8.1760 0.0000 1 31 393 7 THR HA H 4.3170 0.0000 1 32 393 7 THR HB H 4.2640 0.0000 1 33 393 7 THR HG2 H 1.1930 0.0000 1 34 393 7 THR C C 174.6100 0.0000 1 35 393 7 THR CA C 61.6490 0.0000 1 36 393 7 THR CB C 69.6570 0.0000 1 37 393 7 THR CG2 C 21.6080 0.0000 1 38 393 7 THR N N 115.9540 0.0000 1 39 394 8 GLU H H 8.4450 0.0000 1 40 394 8 GLU HA H 4.2740 0.0000 1 41 394 8 GLU HB2 H 1.9400 0.0000 2 42 394 8 GLU HB3 H 2.0680 0.0000 2 43 394 8 GLU HG3 H 2.2560 0.0000 2 44 394 8 GLU C C 176.0770 0.0000 1 45 394 8 GLU CA C 56.8630 0.0000 1 46 394 8 GLU CB C 30.0600 0.0000 1 47 394 8 GLU N N 123.5670 0.0000 1 48 395 9 ALA H H 8.2020 0.0000 1 49 395 9 ALA HA H 4.3130 0.0000 1 50 395 9 ALA HB H 1.3690 0.0000 1 51 395 9 ALA C C 177.4620 0.0000 1 52 395 9 ALA CA C 52.3060 0.0000 1 53 395 9 ALA CB C 18.9390 0.0000 1 54 395 9 ALA N N 120.3520 0.0000 1 55 396 10 LEU H H 8.1490 0.0000 1 56 396 10 LEU HA H 4.3290 0.0000 1 57 396 10 LEU HB3 H 1.6100 0.0000 2 58 396 10 LEU HD1 H 0.8980 0.0000 2 59 396 10 LEU C C 177.9300 0.0000 1 60 396 10 LEU CA C 55.3530 0.0000 1 61 396 10 LEU CB C 42.4400 0.0000 1 62 396 10 LEU N N 122.2420 0.0000 1 63 397 11 GLY H H 8.3370 0.0000 1 64 397 11 GLY HA3 H 3.9440 0.0000 2 65 397 11 GLY C C 173.9210 0.0000 1 66 397 11 GLY CA C 44.9650 0.0000 1 67 397 11 GLY N N 110.6430 0.0000 1 68 398 12 ASP H H 8.1930 0.0000 1 69 398 12 ASP HA H 4.5800 0.0000 1 70 398 12 ASP HB2 H 2.6050 0.0000 2 71 398 12 ASP HB3 H 2.6800 0.0000 2 72 398 12 ASP C C 176.0450 0.0000 1 73 398 12 ASP CA C 54.3540 0.0000 1 74 398 12 ASP CB C 41.3380 0.0000 1 75 398 12 ASP N N 121.8750 0.0000 1 76 399 13 ALA H H 8.1940 0.0000 1 77 399 13 ALA HA H 4.3040 0.0000 1 78 399 13 ALA HB H 1.3760 0.0000 1 79 399 13 ALA C C 177.6390 0.0000 1 80 399 13 ALA CA C 52.3060 0.0000 1 81 399 13 ALA CB C 21.5910 0.0000 1 82 399 13 ALA N N 119.9250 0.0000 1 83 400 14 GLU H H 8.3090 0.0000 1 84 400 14 GLU HA H 4.2330 0.0000 1 85 400 14 GLU HB2 H 1.8920 0.0000 2 86 400 14 GLU HB3 H 2.0200 0.0000 2 87 400 14 GLU HG3 H 2.2190 0.0000 2 88 400 14 GLU C C 176.5260 0.0000 1 89 400 14 GLU CA C 56.5630 0.0000 1 90 400 14 GLU CB C 30.3820 0.0000 1 91 400 14 GLU N N 120.9820 0.0000 1 92 401 15 GLU H H 8.3340 0.0000 1 93 401 15 GLU HA H 4.2260 0.0000 1 94 401 15 GLU HB2 H 1.8570 0.0000 2 95 401 15 GLU HB3 H 1.9820 0.0000 2 96 401 15 GLU HG3 H 2.1950 0.0000 2 97 401 15 GLU C C 176.0720 0.0000 1 98 401 15 GLU CA C 56.5580 0.0000 1 99 401 15 GLU CB C 30.4450 0.0000 1 100 401 15 GLU N N 122.5050 0.0000 1 101 402 16 ASP H H 8.3440 0.0000 1 102 402 16 ASP HA H 4.5560 0.0000 1 103 402 16 ASP HB2 H 2.5540 0.0000 2 104 402 16 ASP HB3 H 2.6600 0.0000 2 105 402 16 ASP C C 176.1910 0.0000 1 106 402 16 ASP CA C 54.3480 0.0000 1 107 402 16 ASP CB C 41.4490 0.0000 1 108 402 16 ASP N N 122.7420 0.0000 1 109 403 17 GLU H H 8.3230 0.0000 1 110 403 17 GLU HA H 4.2120 0.0000 1 111 403 17 GLU HB2 H 1.8240 0.0000 2 112 403 17 GLU HB3 H 1.9570 0.0000 2 113 403 17 GLU HG3 H 2.1790 0.0000 2 114 403 17 GLU C C 176.0720 0.0000 1 115 403 17 GLU CA C 56.5630 0.0000 1 116 403 17 GLU CB C 30.3820 0.0000 1 117 403 17 GLU N N 122.3780 0.0000 1 118 404 18 ASP H H 8.3370 0.0000 1 119 404 18 ASP HA H 4.5490 0.0000 1 120 404 18 ASP HB2 H 2.5500 0.0000 2 121 404 18 ASP HB3 H 2.6700 0.0000 2 122 404 18 ASP C C 175.9030 0.0000 1 123 404 18 ASP CA C 54.3020 0.0000 1 124 404 18 ASP CB C 41.2800 0.0000 1 125 404 18 ASP N N 122.5060 0.0000 1 126 405 19 ASP H H 8.0860 0.0000 1 127 405 19 ASP HA H 4.3170 0.0000 1 128 405 19 ASP HB3 H 2.3290 0.0000 2 129 405 19 ASP C C 176.8560 0.0000 1 130 405 19 ASP CA C 54.3080 0.0000 1 131 405 19 ASP CB C 40.9610 0.0000 1 132 405 19 ASP N N 122.1810 0.0000 1 133 406 20 GLU H H 8.2380 0.0000 1 134 406 20 GLU HA H 4.2010 0.0000 1 135 406 20 GLU HB2 H 1.8750 0.0000 2 136 406 20 GLU HB3 H 2.0170 0.0000 2 137 406 20 GLU HG2 H 2.1460 0.0000 2 138 406 20 GLU HG3 H 2.2220 0.0000 2 139 406 20 GLU C C 176.1220 0.0000 1 140 406 20 GLU CA C 56.9770 0.0000 1 141 406 20 GLU CB C 30.2840 0.0000 1 142 406 20 GLU CG C 36.2900 0.0000 1 143 406 20 GLU N N 121.3550 0.0000 1 144 407 21 ASP H H 8.0540 0.0000 1 145 407 21 ASP HA H 4.5840 0.0000 1 146 407 21 ASP HB2 H 2.5410 0.0000 2 147 407 21 ASP HB3 H 2.5640 0.0000 2 148 407 21 ASP C C 175.0470 0.0000 1 149 407 21 ASP CA C 53.6410 0.0000 1 150 407 21 ASP CB C 40.9610 0.0000 1 151 407 21 ASP N N 120.2190 0.0000 1 152 408 22 PHE H H 7.7050 0.0000 1 153 408 22 PHE HA H 4.5420 0.0000 1 154 408 22 PHE HB2 H 2.8080 0.0000 1 155 408 22 PHE HB3 H 2.6970 0.0000 1 156 408 22 PHE HD1 H 6.8530 0.0000 3 157 408 22 PHE HE1 H 7.0070 0.0000 3 158 408 22 PHE HZ H 6.9160 0.0000 1 159 408 22 PHE C C 175.6550 0.0000 1 160 408 22 PHE CA C 57.6450 0.0000 1 161 408 22 PHE CB C 41.6290 0.0000 1 162 408 22 PHE CD1 C 131.4830 0.0000 3 163 408 22 PHE CE1 C 131.3290 0.0000 3 164 408 22 PHE CZ C 129.4190 0.0000 1 165 408 22 PHE N N 119.9230 0.0000 1 166 409 23 VAL H H 9.1700 0.0000 1 167 409 23 VAL HA H 4.4560 0.0000 1 168 409 23 VAL HB H 2.0960 0.0000 1 169 409 23 VAL HG1 H 0.9860 0.0000 1 170 409 23 VAL HG2 H 0.9410 0.0000 1 171 409 23 VAL C C 175.6440 0.0000 1 172 409 23 VAL CA C 60.3140 0.0000 1 173 409 23 VAL CB C 34.2880 0.0000 1 174 409 23 VAL CG1 C 20.9410 0.0000 1 175 409 23 VAL CG2 C 20.2740 0.0000 1 176 409 23 VAL N N 120.4180 0.0000 1 177 410 24 GLU H H 8.8480 0.0000 1 178 410 24 GLU HA H 4.2990 0.0000 1 179 410 24 GLU HB3 H 1.9700 0.0000 2 180 410 24 GLU HG2 H 2.2050 0.0000 2 181 410 24 GLU HG3 H 2.2630 0.0000 2 182 410 24 GLU C C 175.8750 0.0000 1 183 410 24 GLU CA C 57.6450 0.0000 1 184 410 24 GLU CB C 30.2840 0.0000 1 185 410 24 GLU CG C 36.9570 0.0000 1 186 410 24 GLU N N 121.8260 0.0000 1 187 411 25 VAL H H 8.3140 0.0000 1 188 411 25 VAL HA H 4.3680 0.0000 1 189 411 25 VAL HB H 1.9690 0.0000 1 190 411 25 VAL HG1 H 1.0060 0.0000 1 191 411 25 VAL HG2 H 0.8860 0.0000 1 192 411 25 VAL C C 174.2210 0.0000 1 193 411 25 VAL CA C 59.6470 0.0000 1 194 411 25 VAL CB C 30.2840 0.0000 1 195 411 25 VAL CG1 C 20.9410 0.0000 1 196 411 25 VAL CG2 C 22.2760 0.0000 1 197 411 25 VAL N N 127.8110 0.0000 1 198 412 26 PRO HA H 4.5550 0.0000 1 199 412 26 PRO HB2 H 1.9200 0.0000 2 200 412 26 PRO HB3 H 2.3270 0.0000 2 201 412 26 PRO HG2 H 1.9380 0.0000 2 202 412 26 PRO HG3 H 1.9870 0.0000 2 203 412 26 PRO HD2 H 3.6620 0.0000 2 204 412 26 PRO HD3 H 3.9600 0.0000 2 205 412 26 PRO C C 176.8450 0.0000 1 206 412 26 PRO CA C 62.9840 0.0000 1 207 412 26 PRO CB C 32.9530 0.0000 1 208 412 26 PRO CG C 26.9470 0.0000 1 209 412 26 PRO CD C 50.9710 0.0000 1 210 413 27 GLU H H 8.5590 0.0000 1 211 413 27 GLU HA H 4.3290 0.0000 1 212 413 27 GLU HB2 H 1.9670 0.0000 2 213 413 27 GLU HB3 H 2.0290 0.0000 2 214 413 27 GLU HG2 H 2.3040 0.0000 2 215 413 27 GLU HG3 H 2.4110 0.0000 2 216 413 27 GLU C C 176.6400 0.0000 1 217 413 27 GLU CA C 56.9770 0.0000 1 218 413 27 GLU CB C 30.2840 0.0000 1 219 413 27 GLU CG C 36.9570 0.0000 1 220 413 27 GLU N N 122.7390 0.0000 1 221 414 28 LYS H H 8.4030 0.0000 1 222 414 28 LYS HA H 4.2860 0.0000 1 223 414 28 LYS HB2 H 1.6020 0.0000 2 224 414 28 LYS HB3 H 1.7600 0.0000 2 225 414 28 LYS HG3 H 1.3590 0.0000 2 226 414 28 LYS HD3 H 1.5770 0.0000 2 227 414 28 LYS HE3 H 2.9220 0.0000 2 228 414 28 LYS C C 175.8090 0.0000 1 229 414 28 LYS CA C 56.3100 0.0000 1 230 414 28 LYS CB C 33.6200 0.0000 1 231 414 28 LYS CG C 24.9450 0.0000 1 232 414 28 LYS CD C 28.9490 0.0000 1 233 414 28 LYS CE C 41.6290 0.0000 1 234 414 28 LYS N N 123.6690 0.0000 1 235 415 29 GLU H H 8.5400 0.0000 1 236 415 29 GLU HA H 4.2730 0.0000 1 237 415 29 GLU HB2 H 1.9310 0.0000 2 238 415 29 GLU HB3 H 2.0200 0.0000 2 239 415 29 GLU HG3 H 2.2500 0.0000 2 240 415 29 GLU C C 176.8030 0.0000 1 241 415 29 GLU CA C 56.8690 0.0000 1 242 415 29 GLU CB C 30.4390 0.0000 1 243 415 29 GLU N N 119.7480 0.0000 1 244 416 30 GLY H H 8.4760 0.0000 1 245 416 30 GLY HA3 H 3.9060 0.0000 2 246 416 30 GLY C C 173.5920 0.0000 1 247 416 30 GLY CA C 44.9650 0.0000 1 248 416 30 GLY N N 111.4420 0.0000 1 249 417 31 TYR H H 7.9830 0.0000 1 250 417 31 TYR HA H 4.5590 0.0000 1 251 417 31 TYR HB2 H 2.9240 0.0000 2 252 417 31 TYR HB3 H 2.9430 0.0000 2 253 417 31 TYR HD1 H 7.0530 0.0000 3 254 417 31 TYR HE1 H 6.7730 0.0000 3 255 417 31 TYR C C 175.0460 0.0000 1 256 417 31 TYR CA C 57.6450 0.0000 1 257 417 31 TYR CB C 38.9590 0.0000 1 258 417 31 TYR CD1 C 133.4960 0.0000 3 259 417 31 TYR CE1 C 118.4190 0.0000 3 260 417 31 TYR N N 121.2310 0.0000 1 261 418 32 GLU H H 8.1930 0.0000 1 262 418 32 GLU HA H 4.5150 0.0000 1 263 418 32 GLU HB2 H 1.7880 0.0000 2 264 418 32 GLU HB3 H 1.9090 0.0000 2 265 418 32 GLU HG3 H 2.1660 0.0000 2 266 418 32 GLU C C 173.7830 0.0000 1 267 418 32 GLU CA C 53.6410 0.0000 1 268 418 32 GLU CB C 30.2840 0.0000 1 269 418 32 GLU CG C 36.2900 0.0000 1 270 418 32 GLU N N 121.2950 0.0000 1 271 419 33 PRO HA H 4.2990 0.0000 1 272 419 33 PRO HB2 H 1.8070 0.0000 2 273 419 33 PRO HB3 H 2.2010 0.0000 2 274 419 33 PRO HG3 H 1.9200 0.0000 2 275 419 33 PRO HD2 H 3.5200 0.0000 2 276 419 33 PRO HD3 H 3.6130 0.0000 2 277 419 33 PRO C C 176.3990 0.0000 1 278 419 33 PRO CA C 62.9840 0.0000 1 279 419 33 PRO CB C 32.2860 0.0000 1 280 419 33 PRO CG C 26.9470 0.0000 1 281 419 33 PRO CD C 50.3040 0.0000 1 282 420 34 HIS H H 8.4110 0.0000 1 283 420 34 HIS HA H 4.6140 0.0000 1 284 420 34 HIS HB3 H 3.0620 0.0000 2 285 420 34 HIS HD2 H 7.0110 0.0000 1 286 420 34 HIS HE1 H 8.0590 0.0000 1 287 420 34 HIS C C 174.5740 0.0000 1 288 420 34 HIS CA C 55.6430 0.0000 1 289 420 34 HIS CB C 30.2840 0.0000 1 290 420 34 HIS CD2 C 120.3920 0.0000 1 291 420 34 HIS CE1 C 138.1850 0.0000 1 292 420 34 HIS N N 121.0490 0.0000 1 293 421 35 ILE H H 8.0880 0.0000 1 294 421 35 ILE HA H 4.3580 0.0000 1 295 421 35 ILE HB H 1.7230 0.0000 1 296 421 35 ILE HG12 H 1.0550 0.0000 2 297 421 35 ILE HG13 H 1.3820 0.0000 2 298 421 35 ILE HG2 H 0.8180 0.0000 1 299 421 35 ILE HD1 H 0.8310 0.0000 1 300 421 35 ILE C C 174.0870 0.0000 1 301 421 35 ILE CA C 58.3120 0.0000 1 302 421 35 ILE CB C 38.9590 0.0000 1 303 421 35 ILE CG1 C 26.9470 0.0000 1 304 421 35 ILE CG2 C 24.9450 0.0000 1 305 421 35 ILE CD1 C 16.9370 0.0000 1 306 421 35 ILE N N 121.5030 0.0000 1 307 422 36 PRO HA H 4.3530 0.0000 1 308 422 36 PRO HB2 H 1.7480 0.0000 2 309 422 36 PRO HB3 H 2.3190 0.0000 2 310 422 36 PRO HG2 H 1.9100 0.0000 2 311 422 36 PRO HG3 H 1.9720 0.0000 2 312 422 36 PRO HD2 H 3.5740 0.0000 2 313 422 36 PRO HD3 H 3.8100 0.0000 2 314 422 36 PRO C C 176.9090 0.0000 1 315 422 36 PRO CA C 62.9840 0.0000 1 316 422 36 PRO CB C 32.2860 0.0000 1 317 422 36 PRO CG C 27.6140 0.0000 1 318 422 36 PRO CD C 50.9710 0.0000 1 319 423 37 ASP H H 8.4110 0.0000 1 320 423 37 ASP HA H 4.3460 0.0000 1 321 423 37 ASP HB3 H 2.6320 0.0000 2 322 423 37 ASP C C 176.8470 0.0000 1 323 423 37 ASP CA C 55.6430 0.0000 1 324 423 37 ASP CB C 40.9610 0.0000 1 325 423 37 ASP N N 121.8270 0.0000 1 326 424 38 HIS H H 8.0790 0.0000 1 327 424 38 HIS HA H 4.3690 0.0000 1 328 424 38 HIS HB2 H 3.0090 0.0000 2 329 424 38 HIS HB3 H 3.1090 0.0000 2 330 424 38 HIS HD2 H 6.9660 0.0000 1 331 424 38 HIS HE1 H 7.8620 0.0000 1 332 424 38 HIS C C 175.1540 0.0000 1 333 424 38 HIS CA C 56.9770 0.0000 1 334 424 38 HIS CB C 29.6160 0.0000 1 335 424 38 HIS CD2 C 119.7860 0.0000 1 336 424 38 HIS CE1 C 138.7140 0.0000 1 337 424 38 HIS N N 117.5420 0.0000 1 338 425 39 LEU H H 7.7820 0.0000 1 339 425 39 LEU HA H 4.3360 0.0000 1 340 425 39 LEU HB3 H 1.5100 0.0000 2 341 425 39 LEU HG H 1.0920 0.0000 1 342 425 39 LEU HD1 H 0.8180 0.0000 2 343 425 39 LEU HD2 H 0.7870 0.0000 2 344 425 39 LEU C C 176.7950 0.0000 1 345 425 39 LEU CA C 54.3080 0.0000 1 346 425 39 LEU CB C 42.2960 0.0000 1 347 425 39 LEU CG C 26.9470 0.0000 1 348 425 39 LEU CD1 C 24.9450 0.0000 2 349 425 39 LEU CD2 C 22.9430 0.0000 2 350 425 39 LEU N N 122.5300 0.0000 1 351 426 40 ARG H H 7.8180 0.0000 1 352 426 40 ARG HA H 4.4860 0.0000 1 353 426 40 ARG HB2 H 1.7440 0.0000 2 354 426 40 ARG HB3 H 1.8880 0.0000 2 355 426 40 ARG HG2 H 1.5890 0.0000 2 356 426 40 ARG HG3 H 1.7080 0.0000 2 357 426 40 ARG HD3 H 3.1940 0.0000 2 358 426 40 ARG C C 174.6000 0.0000 1 359 426 40 ARG CA C 54.9750 0.0000 1 360 426 40 ARG CB C 29.6160 0.0000 1 361 426 40 ARG CG C 26.9470 0.0000 1 362 426 40 ARG CD C 42.9630 0.0000 1 363 426 40 ARG N N 123.1100 0.0000 1 364 427 41 PRO HA H 4.3520 0.0000 1 365 427 41 PRO HB2 H 1.8040 0.0000 2 366 427 41 PRO HB3 H 2.2290 0.0000 2 367 427 41 PRO HG2 H 1.9960 0.0000 2 368 427 41 PRO HG3 H 1.9960 0.0000 2 369 427 41 PRO HD2 H 3.6520 0.0000 2 370 427 41 PRO HD3 H 3.7670 0.0000 2 371 427 41 PRO C C 177.1260 0.0000 1 372 427 41 PRO CA C 63.6510 0.0000 1 373 427 41 PRO CB C 31.6180 0.0000 1 374 427 41 PRO CG C 27.6140 0.0000 1 375 427 41 PRO CD C 50.9710 0.0000 1 376 428 42 GLU H H 8.6300 0.0000 1 377 428 42 GLU HA H 4.1840 0.0000 1 378 428 42 GLU HB3 H 1.9290 0.0000 2 379 428 42 GLU HG2 H 2.1460 0.0000 2 380 428 42 GLU HG3 H 2.1950 0.0000 2 381 428 42 GLU C C 176.3020 0.0000 1 382 428 42 GLU CA C 56.9720 0.0000 1 383 428 42 GLU CB C 29.6530 0.0000 1 384 428 42 GLU N N 120.6750 0.0000 1 385 429 43 TYR H H 7.9600 0.0000 1 386 429 43 TYR HA H 4.5320 0.0000 1 387 429 43 TYR HB2 H 2.9880 0.0000 2 388 429 43 TYR HB3 H 3.0880 0.0000 2 389 429 43 TYR HD1 H 7.1150 0.0000 3 390 429 43 TYR HE1 H 6.8120 0.0000 3 391 429 43 TYR C C 176.3670 0.0000 1 392 429 43 TYR CA C 58.3120 0.0000 1 393 429 43 TYR CB C 38.9590 0.0000 1 394 429 43 TYR CD1 C 133.5270 0.0000 3 395 429 43 TYR CE1 C 118.4290 0.0000 3 396 429 43 TYR N N 121.8170 0.0000 1 397 430 44 GLY H H 8.2510 0.0000 1 398 430 44 GLY HA3 H 3.8730 0.0000 2 399 430 44 GLY C C 174.0280 0.0000 1 400 430 44 GLY CA C 45.6330 0.0000 1 401 430 44 GLY N N 111.6780 0.0000 1 402 431 45 LEU H H 7.9150 0.0000 1 403 431 45 LEU HA H 4.3420 0.0000 1 404 431 45 LEU HB3 H 1.5970 0.0000 2 405 431 45 LEU HD1 H 0.8940 0.0000 2 406 431 45 LEU C C 177.3690 0.0000 1 407 431 45 LEU CA C 55.2150 0.0000 1 408 431 45 LEU CB C 42.4670 0.0000 1 409 431 45 LEU N N 122.4440 0.0000 1 410 432 46 GLU H H 8.4010 0.0000 1 411 432 46 GLU HA H 4.2560 0.0000 1 412 432 46 GLU HB2 H 1.9280 0.0000 2 413 432 46 GLU HB3 H 2.0420 0.0000 2 414 432 46 GLU HG3 H 2.2530 0.0000 2 415 432 46 GLU C C 175.9280 0.0000 1 416 432 46 GLU CA C 56.5580 0.0000 1 417 432 46 GLU CB C 30.1970 0.0000 1 418 432 46 GLU N N 122.5840 0.0000 1 419 433 47 ALA H H 8.1950 0.0000 1 420 433 47 ALA HA H 4.3040 0.0000 1 421 433 47 ALA HB H 1.3550 0.0000 1 422 433 47 ALA C C 176.1720 0.0000 1 423 433 47 ALA CA C 52.3060 0.0000 1 424 433 47 ALA CB C 18.9390 0.0000 1 425 433 47 ALA N N 121.8490 0.0000 1 426 434 48 ALA H H 7.8420 0.0000 1 427 434 48 ALA HA H 4.1030 0.0000 1 428 434 48 ALA HB H 1.3100 0.0000 1 429 434 48 ALA C C 182.5370 0.0000 1 430 434 48 ALA CA C 53.6410 0.0000 1 431 434 48 ALA CB C 20.2740 0.0000 1 432 434 48 ALA N N 130.6350 0.0000 1 stop_ save_ save_assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HBHA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D 1H-15N NOESY' '2D 1H-13C HSQC' '2D 1H-13C HSQC aromatic' '3D 1H-13C NOESY' '3D HCCH-TOCSY' '3D HNHB' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 3 MET HA H 4.3760 0.0000 1 2 1 3 MET HB2 H 1.8440 0.0000 2 3 1 3 MET HB3 H 1.8770 0.0000 2 4 1 3 MET HG2 H 2.3090 0.0000 2 5 1 3 MET HG3 H 2.3670 0.0000 2 6 1 3 MET C C 175.8910 0.0000 1 7 1 3 MET CA C 55.3760 0.0000 1 8 1 3 MET CB C 32.1500 0.0000 1 9 1 3 MET CG C 32.1500 0.0000 1 10 2 4 ALA H H 8.2230 0.0000 1 11 2 4 ALA HA H 4.3560 0.0000 1 12 2 4 ALA HB H 1.3610 0.0000 1 13 2 4 ALA C C 177.7940 0.0000 1 14 2 4 ALA CA C 52.3200 0.0000 1 15 2 4 ALA CB C 19.3140 0.0000 1 16 2 4 ALA N N 125.9540 0.0000 1 17 3 5 THR H H 8.1140 0.0000 1 18 3 5 THR HA H 4.3520 0.0000 1 19 3 5 THR HB H 4.3150 0.0000 1 20 3 5 THR HG2 H 1.1540 0.0000 1 21 3 5 THR C C 177.8450 0.0000 1 22 3 5 THR CA C 61.4880 0.0000 1 23 3 5 THR CB C 69.4350 0.0000 1 24 3 5 THR CG2 C 21.7590 0.0000 1 25 3 5 THR N N 113.6660 0.0000 1 26 4 6 SER H H 8.2670 0.0000 1 27 4 6 SER HA H 4.5100 0.0000 1 28 4 6 SER HB2 H 3.8400 0.0000 2 29 4 6 SER HB3 H 3.8640 0.0000 2 30 4 6 SER CA C 58.4320 0.0000 1 31 4 6 SER CB C 63.9340 0.0000 1 32 4 6 SER N N 118.3170 0.0000 1 33 5 7 SER H H 8.3010 0.0000 1 34 5 7 SER HA H 4.4840 0.0000 1 35 5 7 SER HB2 H 3.8910 0.0000 2 36 5 7 SER HB3 H 3.9520 0.0000 2 37 5 7 SER C C 173.9050 0.0000 1 38 5 7 SER CA C 58.4320 0.0000 1 39 5 7 SER CB C 63.3220 0.0000 1 40 5 7 SER N N 118.3750 0.0000 1 41 6 8 GLU H H 8.0300 0.0000 1 42 6 8 GLU HA H 4.3010 0.0000 1 43 6 8 GLU HB2 H 1.9260 0.0000 2 44 6 8 GLU HB3 H 2.0120 0.0000 2 45 6 8 GLU HG3 H 2.2980 0.0000 2 46 6 8 GLU C C 175.3750 0.0000 1 47 6 8 GLU CA C 56.5990 0.0000 1 48 6 8 GLU CB C 31.5390 0.0000 1 49 6 8 GLU CG C 36.4290 0.0000 1 50 6 8 GLU N N 124.9080 0.0000 1 51 7 9 GLU H H 8.5640 0.0000 1 52 7 9 GLU HA H 4.2080 0.0000 1 53 7 9 GLU HB3 H 2.0120 0.0000 2 54 7 9 GLU HG2 H 2.1380 0.0000 2 55 7 9 GLU HG3 H 2.2990 0.0000 2 56 7 9 GLU C C 174.9710 0.0000 1 57 7 9 GLU CA C 57.2100 0.0000 1 58 7 9 GLU CB C 30.3170 0.0000 1 59 7 9 GLU CG C 35.8170 0.0000 1 60 7 9 GLU N N 126.9640 0.0000 1 61 8 10 VAL H H 8.4050 0.0000 1 62 8 10 VAL HA H 4.2690 0.0000 1 63 8 10 VAL HB H 2.0990 0.0000 1 64 8 10 VAL HG1 H 0.9530 0.0000 1 65 8 10 VAL HG2 H 1.1390 0.0000 1 66 8 10 VAL C C 176.0380 0.0000 1 67 8 10 VAL CA C 62.1000 0.0000 1 68 8 10 VAL CB C 33.3730 0.0000 1 69 8 10 VAL CG1 C 22.3700 0.0000 1 70 8 10 VAL CG2 C 21.7590 0.0000 1 71 8 10 VAL N N 125.9990 0.0000 1 72 9 11 LEU H H 9.5150 0.0000 1 73 9 11 LEU HA H 4.4040 0.0000 1 74 9 11 LEU HB2 H 1.5640 0.0000 1 75 9 11 LEU HB3 H 1.4680 0.0000 1 76 9 11 LEU HG H 1.4770 0.0000 1 77 9 11 LEU HD1 H 0.8990 0.0000 1 78 9 11 LEU HD2 H 0.8290 0.0000 1 79 9 11 LEU C C 177.3150 0.0000 1 80 9 11 LEU CA C 55.9870 0.0000 1 81 9 11 LEU CB C 42.5410 0.0000 1 82 9 11 LEU CG C 27.8720 0.0000 1 83 9 11 LEU CD1 C 26.6490 0.0000 1 84 9 11 LEU CD2 C 22.3700 0.0000 1 85 9 11 LEU N N 129.0740 0.0000 1 86 10 12 LEU H H 7.6460 0.0000 1 87 10 12 LEU HA H 4.4500 0.0000 1 88 10 12 LEU HB2 H 1.5300 0.0000 1 89 10 12 LEU HB3 H 1.5490 0.0000 1 90 10 12 LEU HG H 1.4070 0.0000 1 91 10 12 LEU HD1 H 0.9770 0.0000 1 92 10 12 LEU HD2 H 0.7810 0.0000 1 93 10 12 LEU C C 173.1390 0.0000 1 94 10 12 LEU CA C 55.3760 0.0000 1 95 10 12 LEU CB C 46.2080 0.0000 1 96 10 12 LEU CG C 27.2600 0.0000 1 97 10 12 LEU CD1 C 22.9820 0.0000 1 98 10 12 LEU CD2 C 26.6490 0.0000 1 99 10 12 LEU N N 120.3020 0.0000 1 100 11 13 ILE H H 8.0690 0.0000 1 101 11 13 ILE HA H 4.7880 0.0000 1 102 11 13 ILE HB H 1.3030 0.0000 1 103 11 13 ILE HG12 H 0.1870 0.0000 2 104 11 13 ILE HG13 H 1.2340 0.0000 2 105 11 13 ILE HG2 H 0.2390 0.0000 1 106 11 13 ILE HD1 H 0.7180 0.0000 1 107 11 13 ILE C C 175.8410 0.0000 1 108 11 13 ILE CA C 60.2660 0.0000 1 109 11 13 ILE CB C 40.7070 0.0000 1 110 11 13 ILE CG1 C 27.2600 0.0000 1 111 11 13 ILE CG2 C 16.2580 0.0000 1 112 11 13 ILE CD1 C 14.4250 0.0000 1 113 11 13 ILE N N 126.2770 0.0000 1 114 12 14 VAL H H 9.2180 0.0000 1 115 12 14 VAL HA H 4.3390 0.0000 1 116 12 14 VAL HB H 1.8920 0.0000 1 117 12 14 VAL HG1 H 1.1520 0.0000 1 118 12 14 VAL HG2 H 0.8630 0.0000 1 119 12 14 VAL C C 174.9790 0.0000 1 120 12 14 VAL CA C 61.4880 0.0000 1 121 12 14 VAL CB C 33.9840 0.0000 1 122 12 14 VAL CG1 C 22.9820 0.0000 1 123 12 14 VAL CG2 C 20.5370 0.0000 1 124 12 14 VAL N N 129.0780 0.0000 1 125 13 15 LYS H H 8.5940 0.0000 1 126 13 15 LYS HA H 4.4470 0.0000 1 127 13 15 LYS HB2 H 1.7870 0.0000 1 128 13 15 LYS HB3 H 1.9400 0.0000 1 129 13 15 LYS HG2 H 1.3400 0.0000 2 130 13 15 LYS HG3 H 1.5040 0.0000 2 131 13 15 LYS HD3 H 1.6470 0.0000 2 132 13 15 LYS HE2 H 2.9060 0.0000 2 133 13 15 LYS HE3 H 2.9330 0.0000 2 134 13 15 LYS C C 176.0250 0.0000 1 135 13 15 LYS CA C 55.9870 0.0000 1 136 13 15 LYS CB C 33.3730 0.0000 1 137 13 15 LYS CG C 25.4270 0.0000 1 138 13 15 LYS CD C 28.4830 0.0000 1 139 13 15 LYS CE C 41.9300 0.0000 1 140 13 15 LYS N N 126.5300 0.0000 1 141 14 16 LYS H H 8.6610 0.0000 1 142 14 16 LYS HA H 4.2090 0.0000 1 143 14 16 LYS HB2 H 2.1100 0.0000 1 144 14 16 LYS HB3 H 1.7930 0.0000 1 145 14 16 LYS HG2 H 1.3640 0.0000 2 146 14 16 LYS HG3 H 1.3940 0.0000 2 147 14 16 LYS HD2 H 1.6340 0.0000 2 148 14 16 LYS HD3 H 1.6940 0.0000 2 149 14 16 LYS HE3 H 2.9650 0.0000 2 150 14 16 LYS C C 176.3540 0.0000 1 151 14 16 LYS CA C 56.5990 0.0000 1 152 14 16 LYS CB C 29.0940 0.0000 1 153 14 16 LYS CG C 24.8160 0.0000 1 154 14 16 LYS CD C 28.4830 0.0000 1 155 14 16 LYS CE C 41.9300 0.0000 1 156 14 16 LYS N N 117.2030 0.0000 1 157 15 17 VAL H H 8.3570 0.0000 1 158 15 17 VAL HA H 4.5830 0.0000 1 159 15 17 VAL HB H 1.6440 0.0000 1 160 15 17 VAL HG1 H 0.4530 0.0000 1 161 15 17 VAL HG2 H 0.4750 0.0000 1 162 15 17 VAL C C 176.6360 0.0000 1 163 15 17 VAL CA C 61.4880 0.0000 1 164 15 17 VAL CB C 32.7610 0.0000 1 165 15 17 VAL CG1 C 22.3700 0.0000 1 166 15 17 VAL CG2 C 22.9820 0.0000 1 167 15 17 VAL N N 122.8520 0.0000 1 168 16 18 ARG H H 9.9300 0.0000 1 169 16 18 ARG HA H 5.6820 0.0000 1 170 16 18 ARG HB2 H 1.9050 0.0000 1 171 16 18 ARG HB3 H 1.6460 0.0000 1 172 16 18 ARG HG2 H 1.5170 0.0000 2 173 16 18 ARG HG3 H 1.5820 0.0000 2 174 16 18 ARG HD2 H 3.0330 0.0000 2 175 16 18 ARG HD3 H 3.2770 0.0000 2 176 16 18 ARG C C 175.9220 0.0000 1 177 16 18 ARG CA C 54.7650 0.0000 1 178 16 18 ARG CB C 33.3730 0.0000 1 179 16 18 ARG CG C 28.4830 0.0000 1 180 16 18 ARG CD C 43.7630 0.0000 1 181 16 18 ARG N N 131.1850 0.0000 1 182 17 19 GLN H H 8.2060 0.0000 1 183 17 19 GLN HA H 4.2510 0.0000 1 184 17 19 GLN HB3 H 0.3910 0.0000 2 185 17 19 GLN HG2 H 1.1400 0.0000 2 186 17 19 GLN HG3 H 1.6440 0.0000 2 187 17 19 GLN HE21 H 6.6240 0.0000 2 188 17 19 GLN HE22 H 5.8750 0.0000 2 189 17 19 GLN C C 174.8930 0.0000 1 190 17 19 GLN CA C 55.9870 0.0000 1 191 17 19 GLN CB C 28.4830 0.0000 1 192 17 19 GLN CG C 33.9840 0.0000 1 193 17 19 GLN N N 124.5990 0.0000 1 194 17 19 GLN NE2 N 111.7120 0.0000 1 195 18 20 LYS H H 9.4890 0.0000 1 196 18 20 LYS HA H 3.7630 0.0000 1 197 18 20 LYS HB2 H 1.6760 0.0000 1 198 18 20 LYS HB3 H 1.9090 0.0000 1 199 18 20 LYS HG2 H 1.2900 0.0000 2 200 18 20 LYS HG3 H 1.3960 0.0000 2 201 18 20 LYS HD3 H 1.6430 0.0000 2 202 18 20 LYS HE3 H 2.9980 0.0000 2 203 18 20 LYS C C 175.6340 0.0000 1 204 18 20 LYS CA C 57.8210 0.0000 1 205 18 20 LYS CB C 29.7050 0.0000 1 206 18 20 LYS CG C 25.4270 0.0000 1 207 18 20 LYS CD C 29.0940 0.0000 1 208 18 20 LYS CE C 41.9300 0.0000 1 209 18 20 LYS N N 128.3310 0.0000 1 210 19 21 LYS H H 8.8170 0.0000 1 211 19 21 LYS HA H 3.7050 0.0000 1 212 19 21 LYS HB2 H 2.1340 0.0000 1 213 19 21 LYS HB3 H 2.0520 0.0000 1 214 19 21 LYS HG2 H 1.3300 0.0000 2 215 19 21 LYS HG3 H 1.3420 0.0000 2 216 19 21 LYS HD3 H 1.6510 0.0000 2 217 19 21 LYS HE3 H 2.9650 0.0000 2 218 19 21 LYS C C 174.9290 0.0000 1 219 19 21 LYS CA C 58.4320 0.0000 1 220 19 21 LYS CB C 30.3170 0.0000 1 221 19 21 LYS CG C 25.4270 0.0000 1 222 19 21 LYS CD C 29.7050 0.0000 1 223 19 21 LYS CE C 41.9300 0.0000 1 224 19 21 LYS N N 110.8510 0.0000 1 225 20 22 GLN H H 7.7240 0.0000 1 226 20 22 GLN HA H 4.7450 0.0000 1 227 20 22 GLN HB2 H 2.4100 0.0000 2 228 20 22 GLN HB3 H 2.5140 0.0000 2 229 20 22 GLN HG2 H 2.6100 0.0000 2 230 20 22 GLN HG3 H 2.6320 0.0000 2 231 20 22 GLN HE21 H 7.6420 0.0000 2 232 20 22 GLN HE22 H 6.9510 0.0000 2 233 20 22 GLN C C 175.3630 0.0000 1 234 20 22 GLN CA C 54.7650 0.0000 1 235 20 22 GLN CB C 32.1500 0.0000 1 236 20 22 GLN CG C 33.9840 0.0000 1 237 20 22 GLN N N 120.4470 0.0000 1 238 20 22 GLN NE2 N 113.1910 0.0000 1 239 21 23 ASP H H 8.8120 0.0000 1 240 21 23 ASP HA H 4.6630 0.0000 1 241 21 23 ASP HB2 H 2.6180 0.0000 2 242 21 23 ASP HB3 H 2.6890 0.0000 2 243 21 23 ASP C C 177.0880 0.0000 1 244 21 23 ASP CA C 55.9870 0.0000 1 245 21 23 ASP CB C 42.5410 0.0000 1 246 21 23 ASP N N 124.7070 0.0000 1 247 22 24 GLY H H 7.8140 0.0000 1 248 22 24 GLY HA2 H 4.0050 0.0000 2 249 22 24 GLY HA3 H 4.1180 0.0000 2 250 22 24 GLY C C 170.5040 0.0000 1 251 22 24 GLY CA C 46.8190 0.0000 1 252 22 24 GLY N N 113.4080 0.0000 1 253 23 25 ALA H H 7.8350 0.0000 1 254 23 25 ALA HA H 5.1500 0.0000 1 255 23 25 ALA HB H 1.2430 0.0000 1 256 23 25 ALA C C 173.5350 0.0000 1 257 23 25 ALA CA C 50.4870 0.0000 1 258 23 25 ALA CB C 22.3700 0.0000 1 259 23 25 ALA N N 123.0440 0.0000 1 260 24 26 LEU H H 9.0080 0.0000 1 261 24 26 LEU HA H 4.9410 0.0000 1 262 24 26 LEU HB2 H 0.9530 0.0000 1 263 24 26 LEU HB3 H 1.8470 0.0000 1 264 24 26 LEU HG H 1.3000 0.0000 1 265 24 26 LEU HD1 H 0.2320 0.0000 1 266 24 26 LEU HD2 H 0.5600 0.0000 1 267 24 26 LEU C C 173.7950 0.0000 1 268 24 26 LEU CA C 53.5430 0.0000 1 269 24 26 LEU CB C 47.4300 0.0000 1 270 24 26 LEU CG C 26.6490 0.0000 1 271 24 26 LEU CD1 C 24.2040 0.0000 1 272 24 26 LEU CD2 C 26.6490 0.0000 1 273 24 26 LEU N N 124.8520 0.0000 1 274 25 27 TYR H H 9.6110 0.0000 1 275 25 27 TYR HA H 5.0060 0.0000 1 276 25 27 TYR HB2 H 2.7850 0.0000 1 277 25 27 TYR HB3 H 2.6780 0.0000 1 278 25 27 TYR HD1 H 7.1160 0.0000 3 279 25 27 TYR HE1 H 6.7310 0.0000 3 280 25 27 TYR C C 174.2750 0.0000 1 281 25 27 TYR CA C 56.5990 0.0000 1 282 25 27 TYR CB C 40.7070 0.0000 1 283 25 27 TYR CD1 C 133.4910 0.0000 3 284 25 27 TYR CE1 C 118.3910 0.0000 3 285 25 27 TYR N N 126.5890 0.0000 1 286 26 28 LEU H H 9.2620 0.0000 1 287 26 28 LEU HA H 4.8320 0.0000 1 288 26 28 LEU HB3 H 1.7970 0.0000 2 289 26 28 LEU HG H 1.9080 0.0000 1 290 26 28 LEU HD1 H 1.0580 0.0000 1 291 26 28 LEU HD2 H 1.0190 0.0000 1 292 26 28 LEU C C 175.3510 0.0000 1 293 26 28 LEU CA C 56.5990 0.0000 1 294 26 28 LEU CB C 41.3180 0.0000 1 295 26 28 LEU CG C 31.5390 0.0000 1 296 26 28 LEU CD1 C 27.2600 0.0000 1 297 26 28 LEU CD2 C 24.8160 0.0000 1 298 26 28 LEU N N 125.9930 0.0000 1 299 27 29 MET H H 8.8700 0.0000 1 300 27 29 MET HA H 5.3390 0.0000 1 301 27 29 MET HB2 H 2.1060 0.0000 1 302 27 29 MET HB3 H 2.5230 0.0000 1 303 27 29 MET HG2 H 2.3400 0.0000 2 304 27 29 MET HG3 H 2.5900 0.0000 2 305 27 29 MET HE H 1.6530 0.0000 1 306 27 29 MET C C 176.1190 0.0000 1 307 27 29 MET CA C 53.5430 0.0000 1 308 27 29 MET CB C 33.9840 0.0000 1 309 27 29 MET CG C 33.9840 0.0000 1 310 27 29 MET CE C 18.7030 0.0000 1 311 27 29 MET N N 123.7350 0.0000 1 312 28 30 ALA H H 8.0240 0.0000 1 313 28 30 ALA HA H 4.2330 0.0000 1 314 28 30 ALA HB H 1.7040 0.0000 1 315 28 30 ALA C C 178.8350 0.0000 1 316 28 30 ALA CA C 56.5990 0.0000 1 317 28 30 ALA CB C 19.3140 0.0000 1 318 28 30 ALA N N 122.5200 0.0000 1 319 29 31 GLU H H 8.6080 0.0000 1 320 29 31 GLU HA H 4.3300 0.0000 1 321 29 31 GLU HB2 H 1.7270 0.0000 1 322 29 31 GLU HB3 H 1.9380 0.0000 1 323 29 31 GLU HG2 H 2.1580 0.0000 2 324 29 31 GLU HG3 H 2.3020 0.0000 2 325 29 31 GLU C C 175.5140 0.0000 1 326 29 31 GLU CA C 55.3760 0.0000 1 327 29 31 GLU CB C 32.1500 0.0000 1 328 29 31 GLU CG C 36.4290 0.0000 1 329 29 31 GLU N N 109.0540 0.0000 1 330 30 32 ARG H H 6.5810 0.0000 1 331 30 32 ARG HA H 3.8830 0.0000 1 332 30 32 ARG HB2 H 1.0360 0.0000 1 333 30 32 ARG HB3 H 1.8910 0.0000 1 334 30 32 ARG HG2 H 0.8290 0.0000 2 335 30 32 ARG HG3 H 1.3650 0.0000 2 336 30 32 ARG HD2 H 2.6600 0.0000 2 337 30 32 ARG HD3 H 2.8070 0.0000 2 338 30 32 ARG C C 170.3930 0.0000 1 339 30 32 ARG CA C 53.5430 0.0000 1 340 30 32 ARG CB C 33.3730 0.0000 1 341 30 32 ARG CG C 24.8160 0.0000 1 342 30 32 ARG CD C 43.7630 0.0000 1 343 30 32 ARG N N 117.1560 0.0000 1 344 31 33 ILE H H 8.2530 0.0000 1 345 31 33 ILE HA H 5.1810 0.0000 1 346 31 33 ILE HB H 2.0040 0.0000 1 347 31 33 ILE HG12 H 0.9380 0.0000 2 348 31 33 ILE HG13 H 1.8530 0.0000 2 349 31 33 ILE HG2 H 1.1180 0.0000 1 350 31 33 ILE HD1 H 0.9750 0.0000 1 351 31 33 ILE C C 171.5350 0.0000 1 352 31 33 ILE CA C 57.8210 0.0000 1 353 31 33 ILE CB C 41.3180 0.0000 1 354 31 33 ILE CG1 C 28.4830 0.0000 1 355 31 33 ILE CG2 C 16.2580 0.0000 1 356 31 33 ILE CD1 C 15.0360 0.0000 1 357 31 33 ILE N N 118.9900 0.0000 1 358 32 34 ALA H H 9.2200 0.0000 1 359 32 34 ALA HA H 5.0290 0.0000 1 360 32 34 ALA HB H 0.3100 0.0000 1 361 32 34 ALA C C 173.9880 0.0000 1 362 32 34 ALA CA C 50.4870 0.0000 1 363 32 34 ALA CB C 22.3700 0.0000 1 364 32 34 ALA N N 130.0410 0.0000 1 365 33 35 TRP H H 8.7760 0.0000 1 366 33 35 TRP HA H 5.7440 0.0000 1 367 33 35 TRP HB2 H 3.0010 0.0000 1 368 33 35 TRP HB3 H 3.2310 0.0000 1 369 33 35 TRP HD1 H 6.4440 0.0000 1 370 33 35 TRP HE1 H 9.9510 0.0000 1 371 33 35 TRP HE3 H 7.5450 0.0000 1 372 33 35 TRP HZ2 H 7.8300 0.0000 1 373 33 35 TRP HZ3 H 7.1090 0.0000 1 374 33 35 TRP HH2 H 7.1680 0.0000 1 375 33 35 TRP C C 174.3020 0.0000 1 376 33 35 TRP CA C 56.5990 0.0000 1 377 33 35 TRP CB C 33.9840 0.0000 1 378 33 35 TRP CD1 C 126.2910 0.0000 1 379 33 35 TRP CE3 C 120.7860 0.0000 1 380 33 35 TRP CZ2 C 115.4190 0.0000 1 381 33 35 TRP CZ3 C 122.3710 0.0000 1 382 33 35 TRP CH2 C 124.9040 0.0000 1 383 33 35 TRP N N 121.4710 0.0000 1 384 33 35 TRP NE1 N 129.6840 0.0000 1 385 34 36 ALA H H 8.0710 0.0000 1 386 34 36 ALA HA H 5.0770 0.0000 1 387 34 36 ALA HB H 1.0780 0.0000 1 388 34 36 ALA C C 173.2920 0.0000 1 389 34 36 ALA CA C 48.0420 0.0000 1 390 34 36 ALA CB C 22.3700 0.0000 1 391 34 36 ALA N N 131.2130 0.0000 1 392 35 37 PRO HA H 4.0830 0.0000 1 393 35 37 PRO HB2 H 1.8080 0.0000 2 394 35 37 PRO HB3 H 2.3790 0.0000 2 395 35 37 PRO HG2 H 1.9870 0.0000 2 396 35 37 PRO HG3 H 2.2070 0.0000 2 397 35 37 PRO HD2 H 3.5670 0.0000 2 398 35 37 PRO HD3 H 3.9760 0.0000 2 399 35 37 PRO C C 176.4720 0.0000 1 400 35 37 PRO CA C 62.1000 0.0000 1 401 35 37 PRO CB C 31.5390 0.0000 1 402 35 37 PRO CG C 27.2600 0.0000 1 403 35 37 PRO CD C 51.0980 0.0000 1 404 36 38 GLU H H 8.4070 0.0000 1 405 36 38 GLU HA H 4.0170 0.0000 1 406 36 38 GLU HB2 H 1.8170 0.0000 2 407 36 38 GLU HB3 H 1.8860 0.0000 2 408 36 38 GLU HG2 H 2.1590 0.0000 2 409 36 38 GLU HG3 H 2.2370 0.0000 2 410 36 38 GLU C C 177.4170 0.0000 1 411 36 38 GLU CA C 57.8210 0.0000 1 412 36 38 GLU CB C 29.7050 0.0000 1 413 36 38 GLU CG C 35.8170 0.0000 1 414 36 38 GLU N N 124.0010 0.0000 1 415 37 39 GLY H H 8.6500 0.0000 1 416 37 39 GLY HA2 H 3.6960 0.0000 2 417 37 39 GLY HA3 H 4.2000 0.0000 2 418 37 39 GLY C C 173.9770 0.0000 1 419 37 39 GLY CA C 44.9860 0.0000 1 420 37 39 GLY N N 114.3100 0.0000 1 421 38 40 LYS H H 7.6360 0.0000 1 422 38 40 LYS HA H 4.6060 0.0000 1 423 38 40 LYS HB2 H 1.8170 0.0000 2 424 38 40 LYS HB3 H 1.8740 0.0000 2 425 38 40 LYS HG2 H 1.3440 0.0000 2 426 38 40 LYS HG3 H 1.4230 0.0000 2 427 38 40 LYS HD2 H 1.6010 0.0000 2 428 38 40 LYS HD3 H 1.6660 0.0000 2 429 38 40 LYS HE3 H 2.9760 0.0000 2 430 38 40 LYS C C 175.6970 0.0000 1 431 38 40 LYS CA C 54.1540 0.0000 1 432 38 40 LYS CB C 33.9840 0.0000 1 433 38 40 LYS CG C 25.4270 0.0000 1 434 38 40 LYS CD C 28.4830 0.0000 1 435 38 40 LYS CE C 41.9300 0.0000 1 436 38 40 LYS N N 120.2420 0.0000 1 437 39 41 ASP H H 8.1880 0.0000 1 438 39 41 ASP HA H 4.4010 0.0000 1 439 39 41 ASP HB2 H 2.5160 0.0000 2 440 39 41 ASP HB3 H 2.6600 0.0000 2 441 39 41 ASP C C 174.8900 0.0000 1 442 39 41 ASP CA C 53.5430 0.0000 1 443 39 41 ASP CB C 40.7070 0.0000 1 444 39 41 ASP N N 120.4310 0.0000 1 445 40 42 ARG H H 6.8430 0.0000 1 446 40 42 ARG HA H 4.2280 0.0000 1 447 40 42 ARG HB2 H 1.5650 0.0000 2 448 40 42 ARG HB3 H 1.6640 0.0000 2 449 40 42 ARG HG3 H 1.4300 0.0000 2 450 40 42 ARG HD3 H 3.1120 0.0000 2 451 40 42 ARG C C 174.5520 0.0000 1 452 40 42 ARG CA C 54.1540 0.0000 1 453 40 42 ARG CB C 32.7610 0.0000 1 454 40 42 ARG CG C 26.0380 0.0000 1 455 40 42 ARG CD C 43.1520 0.0000 1 456 40 42 ARG N N 116.9560 0.0000 1 457 41 43 PHE H H 7.8680 0.0000 1 458 41 43 PHE HA H 4.7040 0.0000 1 459 41 43 PHE HB2 H 2.7370 0.0000 1 460 41 43 PHE HB3 H 3.1960 0.0000 1 461 41 43 PHE HD1 H 6.9110 0.0000 3 462 41 43 PHE HE1 H 6.5130 0.0000 3 463 41 43 PHE HZ H 6.3880 0.0000 1 464 41 43 PHE C C 177.4470 0.0000 1 465 41 43 PHE CA C 57.2100 0.0000 1 466 41 43 PHE CB C 38.2620 0.0000 1 467 41 43 PHE CD1 C 131.6990 0.0000 3 468 41 43 PHE CE1 C 131.6230 0.0000 3 469 41 43 PHE CZ C 129.8710 0.0000 1 470 41 43 PHE N N 120.2700 0.0000 1 471 42 44 THR H H 8.6630 0.0000 1 472 42 44 THR HA H 4.5910 0.0000 1 473 42 44 THR HB H 4.5070 0.0000 1 474 42 44 THR HG2 H 1.2830 0.0000 1 475 42 44 THR C C 174.7680 0.0000 1 476 42 44 THR CA C 63.3220 0.0000 1 477 42 44 THR CB C 68.8230 0.0000 1 478 42 44 THR CG2 C 22.9820 0.0000 1 479 42 44 THR N N 114.6930 0.0000 1 480 43 45 ILE H H 7.8610 0.0000 1 481 43 45 ILE HA H 4.2990 0.0000 1 482 43 45 ILE HB H 1.9800 0.0000 1 483 43 45 ILE HG12 H 1.3000 0.0000 2 484 43 45 ILE HG13 H 1.5380 0.0000 2 485 43 45 ILE HG2 H 0.6680 0.0000 1 486 43 45 ILE HD1 H 0.6680 0.0000 1 487 43 45 ILE C C 174.6990 0.0000 1 488 43 45 ILE CA C 59.6550 0.0000 1 489 43 45 ILE CB C 41.9300 0.0000 1 490 43 45 ILE CG1 C 27.2600 0.0000 1 491 43 45 ILE CG2 C 16.8690 0.0000 1 492 43 45 ILE CD1 C 12.5910 0.0000 1 493 43 45 ILE N N 124.1450 0.0000 1 494 44 46 SER H H 8.0580 0.0000 1 495 44 46 SER HA H 4.7120 0.0000 1 496 44 46 SER HB2 H 3.3140 0.0000 1 497 44 46 SER HB3 H 3.5440 0.0000 1 498 44 46 SER C C 172.7650 0.0000 1 499 44 46 SER CA C 57.2100 0.0000 1 500 44 46 SER CB C 63.3220 0.0000 1 501 44 46 SER N N 120.6980 0.0000 1 502 45 47 HIS H H 9.0150 0.0000 1 503 45 47 HIS HA H 5.2680 0.0000 1 504 45 47 HIS HB2 H 2.8260 0.0000 1 505 45 47 HIS HB3 H 2.6390 0.0000 1 506 45 47 HIS HD2 H 6.4100 0.0000 1 507 45 47 HIS HE1 H 7.6590 0.0000 1 508 45 47 HIS C C 175.0080 0.0000 1 509 45 47 HIS CA C 52.9310 0.0000 1 510 45 47 HIS CB C 32.1500 0.0000 1 511 45 47 HIS CD2 C 123.5390 0.0000 1 512 45 47 HIS CE1 C 139.6760 0.0000 1 513 45 47 HIS N N 126.0000 0.0000 1 514 46 48 MET H H 9.2260 0.0000 1 515 46 48 MET HA H 4.3380 0.0000 1 516 46 48 MET HB2 H 1.9640 0.0000 1 517 46 48 MET HB3 H 2.4550 0.0000 1 518 46 48 MET HG2 H 2.5940 0.0000 2 519 46 48 MET HG3 H 2.7800 0.0000 2 520 46 48 MET HE H 2.0230 0.0000 1 521 46 48 MET C C 178.9520 0.0000 1 522 46 48 MET CA C 54.7650 0.0000 1 523 46 48 MET CB C 29.7050 0.0000 1 524 46 48 MET CG C 32.1500 0.0000 1 525 46 48 MET CE C 16.2580 0.0000 1 526 46 48 MET N N 124.7540 0.0000 1 527 47 49 TYR H H 7.7510 0.0000 1 528 47 49 TYR HA H 4.3330 0.0000 1 529 47 49 TYR HB2 H 2.3220 0.0000 1 530 47 49 TYR HB3 H 2.9460 0.0000 1 531 47 49 TYR HD1 H 6.6020 0.0000 3 532 47 49 TYR HE1 H 6.6020 0.0000 3 533 47 49 TYR C C 179.2450 0.0000 1 534 47 49 TYR CA C 60.2660 0.0000 1 535 47 49 TYR CB C 37.0400 0.0000 1 536 47 49 TYR CD1 C 130.7020 0.0000 3 537 47 49 TYR CE1 C 120.1810 0.0000 3 538 47 49 TYR N N 125.4270 0.0000 1 539 48 50 ALA H H 8.8210 0.0000 1 540 48 50 ALA HA H 4.4090 0.0000 1 541 48 50 ALA HB H 1.5400 0.0000 1 542 48 50 ALA C C 178.2990 0.0000 1 543 48 50 ALA CA C 54.1540 0.0000 1 544 48 50 ALA CB C 19.3140 0.0000 1 545 48 50 ALA N N 119.7990 0.0000 1 546 49 51 ASP H H 7.8380 0.0000 1 547 49 51 ASP HA H 5.0210 0.0000 1 548 49 51 ASP HB2 H 2.9300 0.0000 1 549 49 51 ASP HB3 H 3.0660 0.0000 1 550 49 51 ASP C C 175.7320 0.0000 1 551 49 51 ASP CA C 55.3760 0.0000 1 552 49 51 ASP CB C 41.9300 0.0000 1 553 49 51 ASP N N 116.1320 0.0000 1 554 50 52 ILE H H 7.6500 0.0000 1 555 50 52 ILE HA H 3.8190 0.0000 1 556 50 52 ILE HB H 2.0570 0.0000 1 557 50 52 ILE HG12 H 0.5480 0.0000 2 558 50 52 ILE HG13 H 1.9040 0.0000 2 559 50 52 ILE HG2 H 0.7570 0.0000 1 560 50 52 ILE HD1 H 0.9690 0.0000 1 561 50 52 ILE C C 172.9420 0.0000 1 562 50 52 ILE CA C 62.1000 0.0000 1 563 50 52 ILE CB C 38.8740 0.0000 1 564 50 52 ILE CG1 C 27.2600 0.0000 1 565 50 52 ILE CG2 C 18.7030 0.0000 1 566 50 52 ILE CD1 C 15.6470 0.0000 1 567 50 52 ILE N N 125.3480 0.0000 1 568 51 53 LYS H H 9.1220 0.0000 1 569 51 53 LYS HA H 3.6480 0.0000 1 570 51 53 LYS HB2 H 0.8200 0.0000 1 571 51 53 LYS HB3 H 1.2820 0.0000 1 572 51 53 LYS HG2 H 1.1330 0.0000 2 573 51 53 LYS HG3 H 1.3370 0.0000 2 574 51 53 LYS HD2 H 1.5500 0.0000 2 575 51 53 LYS HD3 H 1.6910 0.0000 2 576 51 53 LYS HE3 H 2.9570 0.0000 2 577 51 53 LYS C C 176.7340 0.0000 1 578 51 53 LYS CA C 58.4320 0.0000 1 579 51 53 LYS CB C 33.9840 0.0000 1 580 51 53 LYS CG C 24.8160 0.0000 1 581 51 53 LYS CD C 29.7050 0.0000 1 582 51 53 LYS CE C 41.9300 0.0000 1 583 51 53 LYS N N 129.2450 0.0000 1 584 52 54 CYS H H 7.8140 0.0000 1 585 52 54 CYS HA H 4.7490 0.0000 1 586 52 54 CYS HB2 H 3.1750 0.0000 2 587 52 54 CYS HB3 H 3.1750 0.0000 2 588 52 54 CYS C C 170.1900 0.0000 1 589 52 54 CYS CA C 55.3760 0.0000 1 590 52 54 CYS CB C 29.7050 0.0000 1 591 52 54 CYS N N 110.9930 0.0000 1 592 53 55 GLN H H 8.5080 0.0000 1 593 53 55 GLN HA H 5.7690 0.0000 1 594 53 55 GLN HB2 H 2.2950 0.0000 1 595 53 55 GLN HB3 H 1.5920 0.0000 1 596 53 55 GLN HG2 H 2.1700 0.0000 2 597 53 55 GLN HG3 H 2.2890 0.0000 2 598 53 55 GLN HE21 H 7.1260 0.0000 2 599 53 55 GLN HE22 H 6.6140 0.0000 2 600 53 55 GLN C C 174.4890 0.0000 1 601 53 55 GLN CA C 52.9310 0.0000 1 602 53 55 GLN CB C 31.5390 0.0000 1 603 53 55 GLN CG C 31.5390 0.0000 1 604 53 55 GLN N N 116.8070 0.0000 1 605 53 55 GLN NE2 N 104.8010 0.0000 1 606 54 56 LYS H H 9.4100 0.0000 1 607 54 56 LYS HA H 5.2790 0.0000 1 608 54 56 LYS HB2 H 1.5480 0.0000 1 609 54 56 LYS HB3 H 1.7190 0.0000 1 610 54 56 LYS HG2 H 1.1270 0.0000 2 611 54 56 LYS HG3 H 1.3270 0.0000 2 612 54 56 LYS HD2 H 1.4170 0.0000 2 613 54 56 LYS HD3 H 1.6940 0.0000 2 614 54 56 LYS HE2 H 2.6380 0.0000 2 615 54 56 LYS HE3 H 2.7290 0.0000 2 616 54 56 LYS C C 175.2710 0.0000 1 617 54 56 LYS CA C 54.1540 0.0000 1 618 54 56 LYS CB C 38.2620 0.0000 1 619 54 56 LYS CG C 25.4270 0.0000 1 620 54 56 LYS CD C 29.0940 0.0000 1 621 54 56 LYS CE C 41.9300 0.0000 1 622 54 56 LYS N N 119.6100 0.0000 1 623 55 57 ILE H H 9.0800 0.0000 1 624 55 57 ILE HA H 5.2810 0.0000 1 625 55 57 ILE HB H 2.0550 0.0000 1 626 55 57 ILE HG12 H 0.9880 0.0000 2 627 55 57 ILE HG13 H 1.3990 0.0000 2 628 55 57 ILE HG2 H 0.8700 0.0000 1 629 55 57 ILE HD1 H 0.7850 0.0000 1 630 55 57 ILE C C 175.2320 0.0000 1 631 55 57 ILE CA C 59.0440 0.0000 1 632 55 57 ILE CB C 42.5410 0.0000 1 633 55 57 ILE CG1 C 24.8160 0.0000 1 634 55 57 ILE CG2 C 18.7030 0.0000 1 635 55 57 ILE CD1 C 13.8130 0.0000 1 636 55 57 ILE N N 113.3280 0.0000 1 637 56 58 SER H H 7.6370 0.0000 1 638 56 58 SER HA H 4.1120 0.0000 1 639 56 58 SER HB2 H 3.9900 0.0000 1 640 56 58 SER HB3 H 3.4260 0.0000 1 641 56 58 SER C C 172.7450 0.0000 1 642 56 58 SER CA C 55.9870 0.0000 1 643 56 58 SER CB C 62.1000 0.0000 1 644 56 58 SER N N 118.8810 0.0000 1 645 57 59 PRO HA H 4.5460 0.0000 1 646 57 59 PRO HB2 H 2.1030 0.0000 2 647 57 59 PRO HB3 H 2.2410 0.0000 2 648 57 59 PRO HG2 H 1.8150 0.0000 2 649 57 59 PRO HG3 H 2.0280 0.0000 2 650 57 59 PRO HD2 H 3.3760 0.0000 2 651 57 59 PRO HD3 H 3.6140 0.0000 2 652 57 59 PRO C C 177.2790 0.0000 1 653 57 59 PRO CA C 62.7110 0.0000 1 654 57 59 PRO CB C 32.7610 0.0000 1 655 57 59 PRO CG C 27.2600 0.0000 1 656 57 59 PRO CD C 51.0980 0.0000 1 657 58 60 GLU H H 8.7740 0.0000 1 658 58 60 GLU HA H 4.1060 0.0000 1 659 58 60 GLU HB3 H 1.9950 0.0000 2 660 58 60 GLU HG3 H 2.3020 0.0000 2 661 58 60 GLU C C 177.3360 0.0000 1 662 58 60 GLU CA C 58.4320 0.0000 1 663 58 60 GLU CB C 29.7050 0.0000 1 664 58 60 GLU CG C 36.4290 0.0000 1 665 58 60 GLU N N 123.6160 0.0000 1 666 59 61 GLY H H 8.6590 0.0000 1 667 59 61 GLY HA2 H 3.7080 0.0000 2 668 59 61 GLY HA3 H 4.2040 0.0000 2 669 59 61 GLY C C 174.4440 0.0000 1 670 59 61 GLY CA C 44.9860 0.0000 1 671 59 61 GLY N N 112.4910 0.0000 1 672 60 62 LYS H H 7.1750 0.0000 1 673 60 62 LYS HA H 4.4930 0.0000 1 674 60 62 LYS HB2 H 1.7990 0.0000 1 675 60 62 LYS HB3 H 1.9450 0.0000 1 676 60 62 LYS HG3 H 1.4200 0.0000 2 677 60 62 LYS HD2 H 1.6450 0.0000 2 678 60 62 LYS HD3 H 1.7100 0.0000 2 679 60 62 LYS HE3 H 2.9700 0.0000 2 680 60 62 LYS C C 176.9200 0.0000 1 681 60 62 LYS CA C 54.1540 0.0000 1 682 60 62 LYS CB C 32.1500 0.0000 1 683 60 62 LYS CG C 24.8160 0.0000 1 684 60 62 LYS CD C 27.8720 0.0000 1 685 60 62 LYS CE C 41.9300 0.0000 1 686 60 62 LYS N N 120.6420 0.0000 1 687 61 63 ALA H H 8.6520 0.0000 1 688 61 63 ALA HA H 4.0450 0.0000 1 689 61 63 ALA HB H 1.4350 0.0000 1 690 61 63 ALA C C 177.9110 0.0000 1 691 61 63 ALA CA C 54.1540 0.0000 1 692 61 63 ALA CB C 19.3140 0.0000 1 693 61 63 ALA N N 128.1040 0.0000 1 694 62 64 LYS H H 7.6590 0.0000 1 695 62 64 LYS HA H 4.2600 0.0000 1 696 62 64 LYS HB2 H 1.1690 0.0000 2 697 62 64 LYS HB3 H 1.5620 0.0000 2 698 62 64 LYS HG2 H 0.7500 0.0000 2 699 62 64 LYS HG3 H 0.9520 0.0000 2 700 62 64 LYS HD2 H 1.1520 0.0000 2 701 62 64 LYS HD3 H 1.2340 0.0000 2 702 62 64 LYS HE2 H 2.4720 0.0000 2 703 62 64 LYS HE3 H 2.5040 0.0000 2 704 62 64 LYS C C 174.8230 0.0000 1 705 62 64 LYS CA C 55.9870 0.0000 1 706 62 64 LYS CB C 32.7610 0.0000 1 707 62 64 LYS CG C 24.8160 0.0000 1 708 62 64 LYS CD C 29.0940 0.0000 1 709 62 64 LYS CE C 41.3180 0.0000 1 710 62 64 LYS N N 117.7530 0.0000 1 711 63 65 ILE H H 9.0180 0.0000 1 712 63 65 ILE HA H 3.9510 0.0000 1 713 63 65 ILE HB H 2.5550 0.0000 1 714 63 65 ILE HG12 H 1.4140 0.0000 2 715 63 65 ILE HG13 H 1.7750 0.0000 2 716 63 65 ILE HG2 H 0.7330 0.0000 1 717 63 65 ILE HD1 H 0.7690 0.0000 1 718 63 65 ILE C C 176.5690 0.0000 1 719 63 65 ILE CA C 60.2660 0.0000 1 720 63 65 ILE CB C 34.5950 0.0000 1 721 63 65 ILE CG1 C 26.0380 0.0000 1 722 63 65 ILE CG2 C 18.0920 0.0000 1 723 63 65 ILE CD1 C 10.7570 0.0000 1 724 63 65 ILE N N 128.4250 0.0000 1 725 64 66 GLN H H 8.9180 0.0000 1 726 64 66 GLN HA H 6.3410 0.0000 1 727 64 66 GLN HB2 H 1.9250 0.0000 1 728 64 66 GLN HB3 H 2.4370 0.0000 1 729 64 66 GLN HG2 H 1.9850 0.0000 2 730 64 66 GLN HG3 H 2.2000 0.0000 2 731 64 66 GLN HE21 H 7.7180 0.0000 2 732 64 66 GLN HE22 H 7.2120 0.0000 2 733 64 66 GLN C C 175.5140 0.0000 1 734 64 66 GLN CA C 54.7650 0.0000 1 735 64 66 GLN CB C 37.6510 0.0000 1 736 64 66 GLN CG C 35.8170 0.0000 1 737 64 66 GLN N N 126.2560 0.0000 1 738 64 66 GLN NE2 N 113.1010 0.0000 1 739 65 67 LEU H H 9.2910 0.0000 1 740 65 67 LEU HA H 5.2030 0.0000 1 741 65 67 LEU HB2 H 1.7180 0.0000 1 742 65 67 LEU HB3 H 2.0730 0.0000 1 743 65 67 LEU HG H 1.9600 0.0000 1 744 65 67 LEU HD1 H 1.1580 0.0000 1 745 65 67 LEU HD2 H 1.0310 0.0000 1 746 65 67 LEU C C 172.5180 0.0000 1 747 65 67 LEU CA C 55.3760 0.0000 1 748 65 67 LEU CB C 49.8750 0.0000 1 749 65 67 LEU CG C 27.8720 0.0000 1 750 65 67 LEU CD1 C 26.0380 0.0000 1 751 65 67 LEU CD2 C 26.0380 0.0000 1 752 65 67 LEU N N 126.8490 0.0000 1 753 66 68 GLN H H 9.7550 0.0000 1 754 66 68 GLN HA H 5.3550 0.0000 1 755 66 68 GLN HB2 H 1.0920 0.0000 1 756 66 68 GLN HB3 H 1.3950 0.0000 1 757 66 68 GLN HG2 H 1.3010 0.0000 2 758 66 68 GLN HG3 H 2.0410 0.0000 2 759 66 68 GLN HE21 H 7.4670 0.0000 2 760 66 68 GLN HE22 H 6.2590 0.0000 2 761 66 68 GLN C C 174.4350 0.0000 1 762 66 68 GLN CA C 54.1540 0.0000 1 763 66 68 GLN CB C 34.5950 0.0000 1 764 66 68 GLN CG C 35.8170 0.0000 1 765 66 68 GLN N N 129.0640 0.0000 1 766 66 68 GLN NE2 N 111.3650 0.0000 1 767 67 69 LEU H H 9.0050 0.0000 1 768 67 69 LEU HA H 4.8920 0.0000 1 769 67 69 LEU HB2 H 1.7260 0.0000 1 770 67 69 LEU HB3 H 1.1150 0.0000 1 771 67 69 LEU HG H 1.8790 0.0000 1 772 67 69 LEU HD1 H 1.1520 0.0000 1 773 67 69 LEU HD2 H 1.0050 0.0000 1 774 67 69 LEU C C 174.9390 0.0000 1 775 67 69 LEU CA C 52.9310 0.0000 1 776 67 69 LEU CB C 43.7630 0.0000 1 777 67 69 LEU CG C 26.6490 0.0000 1 778 67 69 LEU CD1 C 27.2600 0.0000 1 779 67 69 LEU CD2 C 23.5930 0.0000 1 780 67 69 LEU N N 125.2370 0.0000 1 781 68 70 VAL H H 8.3500 0.0000 1 782 68 70 VAL HA H 4.2790 0.0000 1 783 68 70 VAL HB H 2.2030 0.0000 1 784 68 70 VAL HG1 H 0.7750 0.0000 1 785 68 70 VAL HG2 H 0.6580 0.0000 1 786 68 70 VAL C C 175.7020 0.0000 1 787 68 70 VAL CA C 60.8770 0.0000 1 788 68 70 VAL CB C 32.1500 0.0000 1 789 68 70 VAL CG1 C 20.5370 0.0000 1 790 68 70 VAL CG2 C 21.1480 0.0000 1 791 68 70 VAL N N 123.5760 0.0000 1 792 69 71 LEU H H 8.7530 0.0000 1 793 69 71 LEU HA H 4.6510 0.0000 1 794 69 71 LEU HB2 H 1.8070 0.0000 1 795 69 71 LEU HB3 H 1.9030 0.0000 1 796 69 71 LEU HG H 1.4490 0.0000 1 797 69 71 LEU HD1 H 0.4850 0.0000 1 798 69 71 LEU HD2 H 0.1850 0.0000 1 799 69 71 LEU C C 179.1380 0.0000 1 800 69 71 LEU CA C 54.1540 0.0000 1 801 69 71 LEU CB C 40.0960 0.0000 1 802 69 71 LEU CG C 27.8720 0.0000 1 803 69 71 LEU CD1 C 24.2040 0.0000 1 804 69 71 LEU CD2 C 22.3700 0.0000 1 805 69 71 LEU N N 129.1000 0.0000 1 806 70 72 HIS H H 8.1330 0.0000 1 807 70 72 HIS HA H 4.2430 0.0000 1 808 70 72 HIS HB2 H 2.9970 0.0000 1 809 70 72 HIS HB3 H 3.0780 0.0000 1 810 70 72 HIS HD2 H 6.9900 0.0000 1 811 70 72 HIS HE1 H 7.8840 0.0000 1 812 70 72 HIS C C 177.6320 0.0000 1 813 70 72 HIS CA C 60.8770 0.0000 1 814 70 72 HIS CB C 30.9280 0.0000 1 815 70 72 HIS CD2 C 118.7090 0.0000 1 816 70 72 HIS CE1 C 139.3170 0.0000 1 817 70 72 HIS N N 123.0410 0.0000 1 818 71 73 ALA H H 8.4800 0.0000 1 819 71 73 ALA HA H 4.3160 0.0000 1 820 71 73 ALA HB H 1.5120 0.0000 1 821 71 73 ALA C C 178.1510 0.0000 1 822 71 73 ALA CA C 53.5430 0.0000 1 823 71 73 ALA CB C 18.7030 0.0000 1 824 71 73 ALA N N 118.9510 0.0000 1 825 72 74 GLY H H 7.6660 0.0000 1 826 72 74 GLY HA2 H 3.5600 0.0000 2 827 72 74 GLY HA3 H 4.4700 0.0000 2 828 72 74 GLY C C 173.7290 0.0000 1 829 72 74 GLY CA C 44.9860 0.0000 1 830 72 74 GLY N N 106.0620 0.0000 1 831 73 75 ASP H H 7.7780 0.0000 1 832 73 75 ASP HA H 4.6340 0.0000 1 833 73 75 ASP HB2 H 2.4650 0.0000 1 834 73 75 ASP HB3 H 2.6850 0.0000 1 835 73 75 ASP C C 173.8920 0.0000 1 836 73 75 ASP CA C 53.5430 0.0000 1 837 73 75 ASP CB C 41.3180 0.0000 1 838 73 75 ASP N N 119.5260 0.0000 1 839 74 76 THR H H 8.0320 0.0000 1 840 74 76 THR HA H 5.2860 0.0000 1 841 74 76 THR HB H 3.8230 0.0000 1 842 74 76 THR HG2 H 1.0260 0.0000 1 843 74 76 THR C C 174.4850 0.0000 1 844 74 76 THR CA C 59.0440 0.0000 1 845 74 76 THR CB C 72.4910 0.0000 1 846 74 76 THR CG2 C 22.3700 0.0000 1 847 74 76 THR N N 109.8870 0.0000 1 848 75 77 THR H H 8.3340 0.0000 1 849 75 77 THR HA H 4.2010 0.0000 1 850 75 77 THR HB H 3.5030 0.0000 1 851 75 77 THR HG2 H 0.4880 0.0000 1 852 75 77 THR C C 171.8970 0.0000 1 853 75 77 THR CA C 61.4880 0.0000 1 854 75 77 THR CB C 71.2680 0.0000 1 855 75 77 THR CG2 C 24.2040 0.0000 1 856 75 77 THR N N 119.1730 0.0000 1 857 76 78 ASN H H 8.6410 0.0000 1 858 76 78 ASN HA H 5.1500 0.0000 1 859 76 78 ASN HB2 H 2.6540 0.0000 1 860 76 78 ASN HB3 H 2.5200 0.0000 1 861 76 78 ASN HD21 H 7.1030 0.0000 2 862 76 78 ASN HD22 H 6.7930 0.0000 2 863 76 78 ASN C C 174.1060 0.0000 1 864 76 78 ASN CA C 51.7090 0.0000 1 865 76 78 ASN CB C 39.4850 0.0000 1 866 76 78 ASN N N 126.6450 0.0000 1 867 76 78 ASN ND2 N 110.5570 0.0000 1 868 77 79 PHE H H 9.2550 0.0000 1 869 77 79 PHE HA H 5.0510 0.0000 1 870 77 79 PHE HB2 H 2.8550 0.0000 1 871 77 79 PHE HB3 H 2.6050 0.0000 1 872 77 79 PHE HD1 H 6.7890 0.0000 3 873 77 79 PHE HE1 H 6.6970 0.0000 3 874 77 79 PHE HZ H 6.7740 0.0000 1 875 77 79 PHE C C 174.0480 0.0000 1 876 77 79 PHE CA C 56.5990 0.0000 1 877 77 79 PHE CB C 41.9300 0.0000 1 878 77 79 PHE CD1 C 131.6600 0.0000 3 879 77 79 PHE CE1 C 130.9550 0.0000 3 880 77 79 PHE CZ C 128.9820 0.0000 1 881 77 79 PHE N N 121.9280 0.0000 1 882 78 80 HIS H H 9.0820 0.0000 1 883 78 80 HIS HA H 5.5240 0.0000 1 884 78 80 HIS HB2 H 3.0960 0.0000 1 885 78 80 HIS HB3 H 3.1780 0.0000 1 886 78 80 HIS HD2 H 7.1750 0.0000 1 887 78 80 HIS HE1 H 7.7480 0.0000 1 888 78 80 HIS C C 174.3430 0.0000 1 889 78 80 HIS CA C 52.9310 0.0000 1 890 78 80 HIS CB C 33.3730 0.0000 1 891 78 80 HIS CD2 C 116.7550 0.0000 1 892 78 80 HIS CE1 C 138.2380 0.0000 1 893 78 80 HIS N N 124.2780 0.0000 1 894 79 81 PHE H H 9.1680 0.0000 1 895 79 81 PHE HA H 4.3330 0.0000 1 896 79 81 PHE HB2 H 3.0350 0.0000 1 897 79 81 PHE HB3 H 3.2900 0.0000 1 898 79 81 PHE HD1 H 7.5080 0.0000 3 899 79 81 PHE HE1 H 7.2130 0.0000 3 900 79 81 PHE HZ H 6.9100 0.0000 1 901 79 81 PHE C C 172.9280 0.0000 1 902 79 81 PHE CA C 59.0440 0.0000 1 903 79 81 PHE CB C 37.6510 0.0000 1 904 79 81 PHE CD1 C 133.2220 0.0000 3 905 79 81 PHE CE1 C 130.5830 0.0000 3 906 79 81 PHE CZ C 127.5990 0.0000 1 907 79 81 PHE N N 132.5430 0.0000 1 908 80 82 SER H H 7.8460 0.0000 1 909 80 82 SER HA H 4.0430 0.0000 1 910 80 82 SER HB2 H 3.8750 0.0000 1 911 80 82 SER HB3 H 2.7830 0.0000 1 912 80 82 SER C C 174.7050 0.0000 1 913 80 82 SER CA C 59.0440 0.0000 1 914 80 82 SER CB C 65.1560 0.0000 1 915 80 82 SER N N 121.3090 0.0000 1 916 81 83 ASN H H 9.1660 0.0000 1 917 81 83 ASN HA H 4.7680 0.0000 1 918 81 83 ASN HB2 H 2.6420 0.0000 1 919 81 83 ASN HB3 H 3.2610 0.0000 1 920 81 83 ASN HD21 H 8.3700 0.0000 2 921 81 83 ASN HD22 H 6.8480 0.0000 2 922 81 83 ASN C C 175.2580 0.0000 1 923 81 83 ASN CA C 53.5430 0.0000 1 924 81 83 ASN CB C 38.8740 0.0000 1 925 81 83 ASN N N 125.7560 0.0000 1 926 81 83 ASN ND2 N 117.2380 0.0000 1 927 82 84 GLU H H 8.7350 0.0000 1 928 82 84 GLU HA H 4.0260 0.0000 1 929 82 84 GLU HB2 H 2.1520 0.0000 2 930 82 84 GLU HB3 H 2.1750 0.0000 2 931 82 84 GLU HG2 H 2.4140 0.0000 2 932 82 84 GLU HG3 H 2.4860 0.0000 2 933 82 84 GLU C C 178.2070 0.0000 1 934 82 84 GLU CA C 60.2660 0.0000 1 935 82 84 GLU CB C 29.7050 0.0000 1 936 82 84 GLU CG C 36.4290 0.0000 1 937 82 84 GLU N N 127.6570 0.0000 1 938 83 85 SER H H 8.6360 0.0000 1 939 83 85 SER HA H 4.4260 0.0000 1 940 83 85 SER HB3 H 4.0040 0.0000 2 941 83 85 SER C C 176.2430 0.0000 1 942 83 85 SER CA C 60.8770 0.0000 1 943 83 85 SER CB C 63.3220 0.0000 1 944 83 85 SER N N 113.1900 0.0000 1 945 84 86 THR H H 7.3470 0.0000 1 946 84 86 THR HA H 4.6690 0.0000 1 947 84 86 THR HB H 4.5820 0.0000 1 948 84 86 THR HG2 H 1.1070 0.0000 1 949 84 86 THR C C 174.9930 0.0000 1 950 84 86 THR CA C 61.4880 0.0000 1 951 84 86 THR CB C 69.4350 0.0000 1 952 84 86 THR CG2 C 21.7590 0.0000 1 953 84 86 THR N N 109.8130 0.0000 1 954 85 87 ALA H H 7.6520 0.0000 1 955 85 87 ALA HA H 4.2230 0.0000 1 956 85 87 ALA HB H 1.5250 0.0000 1 957 85 87 ALA C C 178.8680 0.0000 1 958 85 87 ALA CA C 56.5990 0.0000 1 959 85 87 ALA CB C 19.9260 0.0000 1 960 85 87 ALA N N 126.5210 0.0000 1 961 86 88 VAL H H 8.2810 0.0000 1 962 86 88 VAL HA H 3.4180 0.0000 1 963 86 88 VAL HB H 1.9740 0.0000 1 964 86 88 VAL HG1 H 0.9110 0.0000 1 965 86 88 VAL HG2 H 1.0680 0.0000 1 966 86 88 VAL C C 177.5670 0.0000 1 967 86 88 VAL CA C 66.9900 0.0000 1 968 86 88 VAL CB C 31.5390 0.0000 1 969 86 88 VAL CG1 C 21.1480 0.0000 1 970 86 88 VAL CG2 C 23.5930 0.0000 1 971 86 88 VAL N N 116.5790 0.0000 1 972 87 89 LYS H H 7.5610 0.0000 1 973 87 89 LYS HA H 4.1010 0.0000 1 974 87 89 LYS HB2 H 1.8660 0.0000 2 975 87 89 LYS HB3 H 1.9340 0.0000 2 976 87 89 LYS HG2 H 1.4880 0.0000 2 977 87 89 LYS HG3 H 1.5600 0.0000 2 978 87 89 LYS HD3 H 1.8090 0.0000 2 979 87 89 LYS HE3 H 3.0710 0.0000 2 980 87 89 LYS C C 180.3810 0.0000 1 981 87 89 LYS CA C 59.0440 0.0000 1 982 87 89 LYS CB C 32.1500 0.0000 1 983 87 89 LYS CG C 24.8160 0.0000 1 984 87 89 LYS CD C 29.7050 0.0000 1 985 87 89 LYS CE C 41.9300 0.0000 1 986 87 89 LYS N N 120.8470 0.0000 1 987 88 90 GLU H H 8.4730 0.0000 1 988 88 90 GLU HA H 3.9840 0.0000 1 989 88 90 GLU HB2 H 2.4430 0.0000 1 990 88 90 GLU HB3 H 1.9860 0.0000 1 991 88 90 GLU HG2 H 2.3030 0.0000 2 992 88 90 GLU HG3 H 2.6100 0.0000 2 993 88 90 GLU C C 177.5960 0.0000 1 994 88 90 GLU CA C 59.0440 0.0000 1 995 88 90 GLU CB C 30.3170 0.0000 1 996 88 90 GLU CG C 37.0400 0.0000 1 997 88 90 GLU N N 122.1310 0.0000 1 998 89 91 ARG H H 8.2970 0.0000 1 999 89 91 ARG HA H 2.7430 0.0000 1 1000 89 91 ARG HB2 H 0.6710 0.0000 1 1001 89 91 ARG HB3 H 1.6300 0.0000 1 1002 89 91 ARG HG2 H 1.2330 0.0000 2 1003 89 91 ARG HG3 H 1.4090 0.0000 2 1004 89 91 ARG HD2 H 2.8930 0.0000 2 1005 89 91 ARG HD3 H 3.1990 0.0000 2 1006 89 91 ARG C C 179.1570 0.0000 1 1007 89 91 ARG CA C 59.6550 0.0000 1 1008 89 91 ARG CB C 27.2600 0.0000 1 1009 89 91 ARG CG C 27.2600 0.0000 1 1010 89 91 ARG CD C 41.9300 0.0000 1 1011 89 91 ARG N N 121.2830 0.0000 1 1012 90 92 ASP H H 8.3670 0.0000 1 1013 90 92 ASP HA H 4.3210 0.0000 1 1014 90 92 ASP HB2 H 2.7680 0.0000 1 1015 90 92 ASP HB3 H 2.6340 0.0000 1 1016 90 92 ASP C C 177.2800 0.0000 1 1017 90 92 ASP CA C 57.8210 0.0000 1 1018 90 92 ASP CB C 39.4850 0.0000 1 1019 90 92 ASP N N 120.8260 0.0000 1 1020 91 93 ALA H H 7.8000 0.0000 1 1021 91 93 ALA HA H 4.1950 0.0000 1 1022 91 93 ALA HB H 1.5390 0.0000 1 1023 91 93 ALA C C 180.9310 0.0000 1 1024 91 93 ALA CA C 55.3760 0.0000 1 1025 91 93 ALA CB C 18.0920 0.0000 1 1026 91 93 ALA N N 124.3400 0.0000 1 1027 92 94 VAL H H 7.8850 0.0000 1 1028 92 94 VAL HA H 3.4370 0.0000 1 1029 92 94 VAL HB H 2.2790 0.0000 1 1030 92 94 VAL HG1 H 1.0480 0.0000 1 1031 92 94 VAL HG2 H 1.1830 0.0000 1 1032 92 94 VAL C C 176.6230 0.0000 1 1033 92 94 VAL CA C 66.9900 0.0000 1 1034 92 94 VAL CB C 31.5390 0.0000 1 1035 92 94 VAL CG1 C 22.3700 0.0000 1 1036 92 94 VAL CG2 C 24.2040 0.0000 1 1037 92 94 VAL N N 120.5460 0.0000 1 1038 93 95 LYS H H 8.7090 0.0000 1 1039 93 95 LYS HA H 4.8700 0.0000 1 1040 93 95 LYS HB2 H 1.7460 0.0000 1 1041 93 95 LYS HB3 H 1.9750 0.0000 1 1042 93 95 LYS HG2 H 1.4420 0.0000 2 1043 93 95 LYS HG3 H 1.4970 0.0000 2 1044 93 95 LYS HD2 H 1.4830 0.0000 2 1045 93 95 LYS HD3 H 1.6960 0.0000 2 1046 93 95 LYS HE2 H 2.8820 0.0000 2 1047 93 95 LYS HE3 H 2.9370 0.0000 2 1048 93 95 LYS C C 179.7440 0.0000 1 1049 93 95 LYS CA C 57.8210 0.0000 1 1050 93 95 LYS CB C 32.1500 0.0000 1 1051 93 95 LYS CG C 23.5930 0.0000 1 1052 93 95 LYS CD C 29.0940 0.0000 1 1053 93 95 LYS CE C 41.3180 0.0000 1 1054 93 95 LYS N N 122.3000 0.0000 1 1055 94 96 ASP H H 8.6540 0.0000 1 1056 94 96 ASP HA H 4.4400 0.0000 1 1057 94 96 ASP HB2 H 2.8000 0.0000 1 1058 94 96 ASP HB3 H 2.5770 0.0000 1 1059 94 96 ASP C C 179.4130 0.0000 1 1060 94 96 ASP CA C 57.2100 0.0000 1 1061 94 96 ASP CB C 40.7070 0.0000 1 1062 94 96 ASP N N 121.7350 0.0000 1 1063 95 97 LEU H H 7.6410 0.0000 1 1064 95 97 LEU HA H 4.2120 0.0000 1 1065 95 97 LEU HB2 H 1.5040 0.0000 2 1066 95 97 LEU HB3 H 1.8140 0.0000 2 1067 95 97 LEU HG H 1.7150 0.0000 1 1068 95 97 LEU HD1 H 0.9090 0.0000 2 1069 95 97 LEU HD2 H 0.8930 0.0000 2 1070 95 97 LEU C C 180.0030 0.0000 1 1071 95 97 LEU CA C 57.8210 0.0000 1 1072 95 97 LEU CB C 41.9300 0.0000 1 1073 95 97 LEU CG C 27.8720 0.0000 1 1074 95 97 LEU CD1 C 25.4270 0.0000 2 1075 95 97 LEU CD2 C 24.8160 0.0000 2 1076 95 97 LEU N N 122.7790 0.0000 1 1077 96 98 LEU H H 8.9530 0.0000 1 1078 96 98 LEU HA H 3.8110 0.0000 1 1079 96 98 LEU HB2 H 2.1860 0.0000 1 1080 96 98 LEU HB3 H 1.0500 0.0000 1 1081 96 98 LEU HG H 1.8160 0.0000 1 1082 96 98 LEU HD1 H 0.8330 0.0000 1 1083 96 98 LEU HD2 H 0.7720 0.0000 1 1084 96 98 LEU C C 178.5940 0.0000 1 1085 96 98 LEU CA C 59.0440 0.0000 1 1086 96 98 LEU CB C 41.3180 0.0000 1 1087 96 98 LEU CG C 27.2600 0.0000 1 1088 96 98 LEU CD1 C 27.2600 0.0000 1 1089 96 98 LEU CD2 C 24.2040 0.0000 1 1090 96 98 LEU N N 121.0620 0.0000 1 1091 97 99 GLN H H 8.2670 0.0000 1 1092 97 99 GLN HA H 4.1710 0.0000 1 1093 97 99 GLN HB2 H 2.1080 0.0000 1 1094 97 99 GLN HB3 H 2.2230 0.0000 1 1095 97 99 GLN HG2 H 2.2980 0.0000 2 1096 97 99 GLN HG3 H 2.5290 0.0000 2 1097 97 99 GLN HE21 H 7.5110 0.0000 2 1098 97 99 GLN HE22 H 6.9340 0.0000 2 1099 97 99 GLN C C 177.4790 0.0000 1 1100 97 99 GLN CA C 58.4320 0.0000 1 1101 97 99 GLN CB C 29.7050 0.0000 1 1102 97 99 GLN CG C 35.2060 0.0000 1 1103 97 99 GLN N N 118.0140 0.0000 1 1104 97 99 GLN NE2 N 113.6300 0.0000 1 1105 98 100 GLN H H 7.2480 0.0000 1 1106 98 100 GLN HA H 4.2970 0.0000 1 1107 98 100 GLN HB3 H 2.2140 0.0000 2 1108 98 100 GLN HG2 H 2.3250 0.0000 2 1109 98 100 GLN HG3 H 2.5250 0.0000 2 1110 98 100 GLN HE21 H 7.2660 0.0000 2 1111 98 100 GLN HE22 H 6.7710 0.0000 2 1112 98 100 GLN C C 177.9460 0.0000 1 1113 98 100 GLN CA C 57.2100 0.0000 1 1114 98 100 GLN CB C 29.7050 0.0000 1 1115 98 100 GLN CG C 33.9840 0.0000 1 1116 98 100 GLN N N 115.6680 0.0000 1 1117 98 100 GLN NE2 N 112.7630 0.0000 1 1118 99 101 LEU H H 8.1930 0.0000 1 1119 99 101 LEU HA H 4.1560 0.0000 1 1120 99 101 LEU HB2 H 1.1310 0.0000 1 1121 99 101 LEU HB3 H 0.7800 0.0000 1 1122 99 101 LEU HG H 1.6560 0.0000 1 1123 99 101 LEU HD1 H 0.6400 0.0000 1 1124 99 101 LEU HD2 H 0.9180 0.0000 1 1125 99 101 LEU C C 178.1830 0.0000 1 1126 99 101 LEU CA C 57.8210 0.0000 1 1127 99 101 LEU CB C 43.1520 0.0000 1 1128 99 101 LEU CG C 26.6490 0.0000 1 1129 99 101 LEU CD1 C 26.0380 0.0000 1 1130 99 101 LEU CD2 C 22.3700 0.0000 1 1131 99 101 LEU N N 121.8830 0.0000 1 1132 100 102 LEU H H 8.7460 0.0000 1 1133 100 102 LEU HA H 4.0710 0.0000 1 1134 100 102 LEU HB2 H 2.1020 0.0000 1 1135 100 102 LEU HB3 H 1.5040 0.0000 1 1136 100 102 LEU HG H 1.9430 0.0000 1 1137 100 102 LEU HD1 H 0.7870 0.0000 1 1138 100 102 LEU HD2 H 0.9120 0.0000 1 1139 100 102 LEU C C 177.7770 0.0000 1 1140 100 102 LEU CA C 60.8770 0.0000 1 1141 100 102 LEU CB C 37.6510 0.0000 1 1142 100 102 LEU CG C 27.2600 0.0000 1 1143 100 102 LEU CD1 C 24.8160 0.0000 1 1144 100 102 LEU CD2 C 23.5930 0.0000 1 1145 100 102 LEU N N 118.5170 0.0000 1 1146 101 103 PRO HA H 4.3150 0.0000 1 1147 101 103 PRO HB2 H 1.7440 0.0000 2 1148 101 103 PRO HB3 H 2.3560 0.0000 2 1149 101 103 PRO HG2 H 2.0590 0.0000 2 1150 101 103 PRO HG3 H 2.1250 0.0000 2 1151 101 103 PRO HD2 H 3.4130 0.0000 2 1152 101 103 PRO HD3 H 3.6180 0.0000 2 1153 101 103 PRO C C 178.5340 0.0000 1 1154 101 103 PRO CA C 65.7670 0.0000 1 1155 101 103 PRO CB C 30.9280 0.0000 1 1156 101 103 PRO CG C 28.4830 0.0000 1 1157 101 103 PRO CD C 51.0980 0.0000 1 1158 102 104 LYS H H 7.1110 0.0000 1 1159 102 104 LYS HA H 3.9310 0.0000 1 1160 102 104 LYS HB2 H 1.6500 0.0000 2 1161 102 104 LYS HB3 H 1.8230 0.0000 2 1162 102 104 LYS HG2 H 0.8750 0.0000 2 1163 102 104 LYS HG3 H 1.3600 0.0000 2 1164 102 104 LYS HD2 H 1.5660 0.0000 2 1165 102 104 LYS HD3 H 1.6190 0.0000 2 1166 102 104 LYS HE3 H 2.8840 0.0000 2 1167 102 104 LYS C C 177.1940 0.0000 1 1168 102 104 LYS CA C 58.4320 0.0000 1 1169 102 104 LYS CB C 32.1500 0.0000 1 1170 102 104 LYS CG C 24.8160 0.0000 1 1171 102 104 LYS CD C 29.7050 0.0000 1 1172 102 104 LYS CE C 41.9300 0.0000 1 1173 102 104 LYS N N 117.1770 0.0000 1 1174 103 105 PHE H H 7.3730 0.0000 1 1175 103 105 PHE HA H 4.6290 0.0000 1 1176 103 105 PHE HB2 H 2.4640 0.0000 1 1177 103 105 PHE HB3 H 3.4850 0.0000 1 1178 103 105 PHE HD1 H 7.6040 0.0000 3 1179 103 105 PHE HE1 H 7.5600 0.0000 3 1180 103 105 PHE HZ H 7.5540 0.0000 1 1181 103 105 PHE C C 174.5220 0.0000 1 1182 103 105 PHE CA C 57.8210 0.0000 1 1183 103 105 PHE CB C 40.7070 0.0000 1 1184 103 105 PHE CD1 C 133.3920 0.0000 3 1185 103 105 PHE CE1 C 131.9090 0.0000 3 1186 103 105 PHE CZ C 130.7890 0.0000 1 1187 103 105 PHE N N 116.1440 0.0000 1 1188 104 106 LYS H H 7.0360 0.0000 1 1189 104 106 LYS HA H 4.4230 0.0000 1 1190 104 106 LYS HB2 H 1.8660 0.0000 2 1191 104 106 LYS HB3 H 1.9050 0.0000 2 1192 104 106 LYS HG3 H 1.5970 0.0000 2 1193 104 106 LYS HD3 H 1.8110 0.0000 2 1194 104 106 LYS HE3 H 3.0700 0.0000 2 1195 104 106 LYS C C 176.7960 0.0000 1 1196 104 106 LYS CA C 57.2100 0.0000 1 1197 104 106 LYS CB C 33.3730 0.0000 1 1198 104 106 LYS CG C 24.8160 0.0000 1 1199 104 106 LYS CD C 29.7050 0.0000 1 1200 104 106 LYS CE C 41.9300 0.0000 1 1201 104 106 LYS N N 121.9490 0.0000 1 1202 105 107 ARG H H 8.6140 0.0000 1 1203 105 107 ARG HA H 4.3550 0.0000 1 1204 105 107 ARG HB2 H 1.7770 0.0000 2 1205 105 107 ARG HB3 H 1.8250 0.0000 2 1206 105 107 ARG HG2 H 1.6890 0.0000 2 1207 105 107 ARG HG3 H 1.7600 0.0000 2 1208 105 107 ARG HD2 H 3.0270 0.0000 2 1209 105 107 ARG HD3 H 3.1320 0.0000 2 1210 105 107 ARG C C 176.3030 0.0000 1 1211 105 107 ARG CA C 55.9870 0.0000 1 1212 105 107 ARG CB C 30.9280 0.0000 1 1213 105 107 ARG CG C 27.2600 0.0000 1 1214 105 107 ARG CD C 43.7630 0.0000 1 1215 105 107 ARG N N 125.8130 0.0000 1 1216 106 108 LYS H H 8.4330 0.0000 1 1217 106 108 LYS HA H 4.3290 0.0000 1 1218 106 108 LYS HB2 H 1.7760 0.0000 2 1219 106 108 LYS HB3 H 1.8690 0.0000 2 1220 106 108 LYS HG3 H 1.4880 0.0000 2 1221 106 108 LYS HD3 H 1.7100 0.0000 2 1222 106 108 LYS HE3 H 3.0230 0.0000 2 1223 106 108 LYS C C 175.9860 0.0000 1 1224 106 108 LYS CA C 55.9870 0.0000 1 1225 106 108 LYS CB C 33.3730 0.0000 1 1226 106 108 LYS CG C 24.8160 0.0000 1 1227 106 108 LYS CD C 29.0940 0.0000 1 1228 106 108 LYS CE C 41.9300 0.0000 1 1229 106 108 LYS N N 124.8500 0.0000 1 1230 107 109 ALA H H 8.3480 0.0000 1 1231 107 109 ALA HA H 4.3430 0.0000 1 1232 107 109 ALA HB H 1.3870 0.0000 1 1233 107 109 ALA C C 176.3760 0.0000 1 1234 107 109 ALA CA C 52.3200 0.0000 1 1235 107 109 ALA CB C 19.3140 0.0000 1 1236 107 109 ALA N N 127.3040 0.0000 1 1237 108 110 ASN H H 7.9340 0.0000 1 1238 108 110 ASN HA H 4.4390 0.0000 1 1239 108 110 ASN HB3 H 2.7690 0.0000 2 1240 108 110 ASN HD21 H 7.4700 0.0000 2 1241 108 110 ASN HD22 H 6.7630 0.0000 2 1242 108 110 ASN C C 179.4180 0.0000 1 1243 108 110 ASN CA C 54.7650 0.0000 1 1244 108 110 ASN CB C 40.0960 0.0000 1 1245 108 110 ASN N N 124.4570 0.0000 1 1246 108 110 ASN ND2 N 113.7460 0.0000 1 stop_ save_