data_25442 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Snu17p-Bud13p structure intermediate during RES complex assembly ; _BMRB_accession_number 25442 _BMRB_flat_file_name bmr25442.str _Entry_type original _Submission_date 2015-01-19 _Accession_date 2015-01-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Heterodimeric complex composed of Snu17p/Ist3p(25-138) and Bud13p(215 255)' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wysoczanski Piotr . . 2 Becker Stefan . . 3 Zweckstetter Markus . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 867 "13C chemical shifts" 527 "15N chemical shifts" 148 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-08-10 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 19766 'Heterotrimeric pre-mRNA Retention and Splicing Complex' 25443 'Snu17p-Pml1p structure intermediate during RES complex assembly' stop_ _Original_release_date 2015-08-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structures of intermediates during RES complex assembly ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26212312 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wysoczanski Piotr . . 2 Becker Stefan . . 3 Zweckstetter Markus . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 5 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12545 _Page_last 12545 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Heterodimeric complex composed of Snu17p/Ist3p(25-138) and Bud13p(215-255' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Snu17p _Molecular_mass 13496.103 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 118 _Mol_residue_sequence ; GAMGNEYKDNAYIYIGNLNR ELTEGDILTVFSEYGVPVDV ILSRDENTGESQGFAYLKYE DQRSTILAVDNLNGFKIGGR ALKIDHTFYRPKRSLQKYYE AVKEELDRDIVSKNNAEK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 ASN 6 GLU 7 TYR 8 LYS 9 ASP 10 ASN 11 ALA 12 TYR 13 ILE 14 TYR 15 ILE 16 GLY 17 ASN 18 LEU 19 ASN 20 ARG 21 GLU 22 LEU 23 THR 24 GLU 25 GLY 26 ASP 27 ILE 28 LEU 29 THR 30 VAL 31 PHE 32 SER 33 GLU 34 TYR 35 GLY 36 VAL 37 PRO 38 VAL 39 ASP 40 VAL 41 ILE 42 LEU 43 SER 44 ARG 45 ASP 46 GLU 47 ASN 48 THR 49 GLY 50 GLU 51 SER 52 GLN 53 GLY 54 PHE 55 ALA 56 TYR 57 LEU 58 LYS 59 TYR 60 GLU 61 ASP 62 GLN 63 ARG 64 SER 65 THR 66 ILE 67 LEU 68 ALA 69 VAL 70 ASP 71 ASN 72 LEU 73 ASN 74 GLY 75 PHE 76 LYS 77 ILE 78 GLY 79 GLY 80 ARG 81 ALA 82 LEU 83 LYS 84 ILE 85 ASP 86 HIS 87 THR 88 PHE 89 TYR 90 ARG 91 PRO 92 LYS 93 ARG 94 SER 95 LEU 96 GLN 97 LYS 98 TYR 99 TYR 100 GLU 101 ALA 102 VAL 103 LYS 104 GLU 105 GLU 106 LEU 107 ASP 108 ARG 109 ASP 110 ILE 111 VAL 112 SER 113 LYS 114 ASN 115 ASN 116 ALA 117 GLU 118 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 19766 Snu17p 100.00 118 100.00 100.00 2.79e-78 BMRB 25047 RRM 78.81 93 100.00 100.00 7.85e-60 BMRB 25443 Snu17p 100.00 118 100.00 100.00 2.79e-78 PDB 2MKC "Cooperative Structure Of The Heterotrimeric Pre-mrna Retention And Splicing Complex" 100.00 118 100.00 100.00 2.79e-78 PDB 2MY2 "Snu17p-bud13p Structure Intermediate During Res Complex Assembly" 100.00 118 100.00 100.00 2.79e-78 PDB 2MY3 "Snu17p-pml1p Structure Intermediate During Res Complex Assembly" 100.00 118 100.00 100.00 2.79e-78 PDB 4UQT "Rrm-peptide Structure In Res Complex" 78.81 93 100.00 100.00 7.85e-60 DBJ GAA24120 "K7_Ist3p [Saccharomyces cerevisiae Kyokai no. 7]" 99.15 148 97.44 98.29 3.23e-75 EMBL CAA86207 "unnamed protein product [Saccharomyces cerevisiae]" 99.15 148 97.44 98.29 3.23e-75 EMBL CAY80517 "Ist3p [Saccharomyces cerevisiae EC1118]" 99.15 148 97.44 98.29 3.23e-75 GB AAS56407 "YIR005W [Saccharomyces cerevisiae]" 99.15 148 97.44 98.29 3.23e-75 GB AEO21093 "IST3 [synthetic construct]" 99.15 148 97.44 98.29 3.23e-75 GB AHY76002 "Ist3p [Saccharomyces cerevisiae YJM993]" 99.15 148 97.44 98.29 3.23e-75 GB AJP39470 "Ist3p [Saccharomyces cerevisiae YJM1078]" 99.15 148 97.44 98.29 3.23e-75 GB AJR36763 "Ist3p [Saccharomyces cerevisiae YJM189]" 99.15 148 97.44 98.29 3.23e-75 REF NP_012270 "U2 snRNP complex subunit IST3 [Saccharomyces cerevisiae S288c]" 99.15 148 97.44 98.29 3.23e-75 SP P40565 "RecName: Full=U2 snRNP component IST3; AltName: Full=Increased sodium tolerance protein 3; AltName: Full=U2 snRNP protein SNU17" 99.15 148 97.44 98.29 3.23e-75 TPG DAA08551 "TPA: U2 snRNP complex subunit IST3 [Saccharomyces cerevisiae S288c]" 99.15 148 97.44 98.29 3.23e-75 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Bud13p _Molecular_mass 4888.440 _Mol_thiol_state 'not present' _Details . _Residue_count 41 _Mol_residue_sequence ; YDKPAPENRFAIMPGSRWDG VHRSNGFEEKWFAKQNEINE K ; loop_ _Residue_seq_code _Residue_label 1 TYR 2 ASP 3 LYS 4 PRO 5 ALA 6 PRO 7 GLU 8 ASN 9 ARG 10 PHE 11 ALA 12 ILE 13 MET 14 PRO 15 GLY 16 SER 17 ARG 18 TRP 19 ASP 20 GLY 21 VAL 22 HIS 23 ARG 24 SER 25 ASN 26 GLY 27 PHE 28 GLU 29 GLU 30 LYS 31 TRP 32 PHE 33 ALA 34 LYS 35 GLN 36 ASN 37 GLU 38 ILE 39 ASN 40 GLU 41 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP P46947 'Pre-mRNA-splicing factor CWC26' . . . . . stop_ 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 "baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae 'ATCC 204508 / S288c' IST3 $entity_2 "baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae 'ATCC 204508 / S288c' BUD13 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 BL21(DE3) pETM-11 $entity_2 'recombinant technology' . Escherichia coli BL21(DE3) 'modified pET-28b with TEV cleavage site' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '160-180 uL, 3 mm tube' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling 'sodium phosphate' 25 mM . . 'natural abundance' 'sodium chloride' 250 mM . . 'natural abundance' 'sodium azide' 1 mM . . 'natural abundance' $entity_1 . mM 0.8 1 '[U-13C; U-15N]' $entity_2 . mM 1.0 1.2 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '160-180 uL, 3 mm tube' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling 'sodium phosphate' 25 mM . . 'natural abundance' 'sodium chloride' 250 mM . . 'natural abundance' 'sodium azide' 1 mM . . 'natural abundance' entity_1 . mM 1 1.2 'natural abundance' $entity_2 . mM 0.8 1 '[U-13C; U-15N]' $entity_1 90 % . . 'natural abundance' Snu17p 10 % . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '160-180 uL, 3 mm tube' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 250 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' $entity_1 1 mM '[U-13C; U-15N]' $entity_2 1 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.34 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinment stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Analysis_CCPN _Saveframe_category software _Name Analysis_CCPN _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'HCN cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'HCN cryoprobe' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'HCN cryoprobe' save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'HCN cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_HNCA_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCA_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCO_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCO_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_HCCH-TOCSY_21 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_HCCH-TOCSY_22 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aromatic_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0.0 internal 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_SHIFT_LIST_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Analysis_CCPN stop_ loop_ _Experiment_label '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D HNCA' '3D HNCO' HCCH-TOCSY stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_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 1 1 GLY HA2 H 4.014 0.009 . 2 1 1 GLY HA3 H 3.963 0.007 . 3 1 1 GLY CA C 45.426 0.000 . 4 2 2 ALA HA H 4.335 0.007 . 5 2 2 ALA HB H 1.428 0.009 . 6 2 2 ALA CA C 53.634 0.000 . 7 2 2 ALA CB C 19.441 0.000 . 8 3 3 MET H H 8.636 0.002 . 9 3 3 MET HA H 4.499 0.006 . 10 3 3 MET HB2 H 2.025 0.005 . 11 3 3 MET HB3 H 2.102 0.003 . 12 3 3 MET HG2 H 2.528 0.003 . 13 3 3 MET HG3 H 2.590 0.004 . 14 3 3 MET HE H 2.051 0.005 . 15 3 3 MET CA C 55.772 0.000 . 16 3 3 MET CB C 32.968 0.000 . 17 3 3 MET CG C 32.224 0.018 . 18 3 3 MET CE C 17.036 0.095 . 19 3 3 MET N N 120.791 0.039 . 20 4 4 GLY H H 8.391 0.000 . 21 4 4 GLY HA2 H 4.028 0.007 . 22 4 4 GLY HA3 H 3.964 0.001 . 23 4 4 GLY CA C 45.531 0.092 . 24 4 4 GLY N N 109.879 0.000 . 25 5 5 ASN H H 7.954 0.006 . 26 5 5 ASN HA H 4.661 0.009 . 27 5 5 ASN HB2 H 2.750 0.007 . 28 5 5 ASN HB3 H 2.750 0.007 . 29 5 5 ASN CA C 53.419 0.000 . 30 5 5 ASN CB C 39.059 0.070 . 31 5 5 ASN N N 124.309 0.025 . 32 7 7 TYR H H 8.013 0.001 . 33 7 7 TYR HA H 4.463 0.005 . 34 7 7 TYR HB2 H 2.876 0.006 . 35 7 7 TYR HB3 H 2.991 0.004 . 36 7 7 TYR HD1 H 7.005 0.000 . 37 7 7 TYR HD2 H 7.005 0.000 . 38 7 7 TYR HE1 H 6.777 0.001 . 39 7 7 TYR HE2 H 6.777 0.001 . 40 7 7 TYR CA C 58.098 0.077 . 41 7 7 TYR CB C 38.252 0.056 . 42 7 7 TYR N N 120.088 0.009 . 43 8 8 LYS H H 7.845 0.002 . 44 8 8 LYS HA H 4.174 0.001 . 45 8 8 LYS HB2 H 1.662 0.006 . 46 8 8 LYS HB3 H 1.735 0.003 . 47 8 8 LYS HG2 H 1.294 0.005 . 48 8 8 LYS HG3 H 1.294 0.005 . 49 8 8 LYS HD2 H 1.591 0.005 . 50 8 8 LYS HD3 H 1.591 0.005 . 51 8 8 LYS HE2 H 2.940 0.004 . 52 8 8 LYS HE3 H 2.940 0.004 . 53 8 8 LYS CA C 56.835 0.074 . 54 8 8 LYS CB C 32.997 0.000 . 55 8 8 LYS CG C 24.685 0.000 . 56 8 8 LYS CD C 29.085 0.000 . 57 8 8 LYS CE C 42.160 0.000 . 58 8 8 LYS N N 121.766 0.029 . 59 9 9 ASP H H 8.043 0.007 . 60 9 9 ASP HA H 4.477 0.004 . 61 9 9 ASP HB2 H 2.808 0.002 . 62 9 9 ASP HB3 H 2.691 0.002 . 63 9 9 ASP CA C 54.660 0.001 . 64 9 9 ASP CB C 41.100 0.000 . 65 9 9 ASP N N 119.739 0.019 . 66 10 10 ASN H H 8.174 0.002 . 67 10 10 ASN HA H 4.875 0.003 . 68 10 10 ASN HB2 H 2.848 0.002 . 69 10 10 ASN HB3 H 2.848 0.002 . 70 10 10 ASN HD21 H 6.934 0.000 . 71 10 10 ASN HD22 H 7.415 0.000 . 72 10 10 ASN CA C 53.255 0.032 . 73 10 10 ASN CB C 39.105 0.012 . 74 10 10 ASN N N 119.260 0.037 . 75 10 10 ASN ND2 N 111.593 0.003 . 76 11 11 ALA H H 8.299 0.002 . 77 11 11 ALA HA H 4.544 0.006 . 78 11 11 ALA HB H 1.533 0.002 . 79 11 11 ALA CA C 52.866 0.032 . 80 11 11 ALA N N 122.869 0.013 . 81 12 12 TYR H H 8.340 0.009 . 82 12 12 TYR HA H 5.220 0.010 . 83 12 12 TYR HB2 H 2.807 0.011 . 84 12 12 TYR HB3 H 3.047 0.002 . 85 12 12 TYR HD1 H 7.039 0.007 . 86 12 12 TYR HD2 H 7.039 0.007 . 87 12 12 TYR HE1 H 6.610 0.005 . 88 12 12 TYR HE2 H 6.610 0.005 . 89 12 12 TYR CA C 57.621 0.065 . 90 12 12 TYR CB C 41.631 0.069 . 91 12 12 TYR CD1 C 133.798 0.025 . 92 12 12 TYR CD2 C 133.798 0.025 . 93 12 12 TYR CE1 C 118.007 0.016 . 94 12 12 TYR CE2 C 118.007 0.016 . 95 12 12 TYR N N 117.351 0.043 . 96 13 13 ILE H H 9.216 0.006 . 97 13 13 ILE HA H 5.052 0.004 . 98 13 13 ILE HB H 1.730 0.000 . 99 13 13 ILE HG12 H 1.375 0.000 . 100 13 13 ILE HG13 H 0.894 0.000 . 101 13 13 ILE HG2 H 0.861 0.004 . 102 13 13 ILE HD1 H 0.782 0.004 . 103 13 13 ILE CA C 59.995 0.037 . 104 13 13 ILE CB C 40.418 0.000 . 105 13 13 ILE CG2 C 19.167 0.034 . 106 13 13 ILE CD1 C 14.747 0.049 . 107 13 13 ILE N N 112.184 0.033 . 108 14 14 TYR H H 9.086 0.007 . 109 14 14 TYR HA H 4.690 0.000 . 110 14 14 TYR HB2 H 2.717 0.006 . 111 14 14 TYR HB3 H 2.792 0.005 . 112 14 14 TYR HD1 H 6.734 0.008 . 113 14 14 TYR HD2 H 6.734 0.008 . 114 14 14 TYR HE1 H 6.316 0.005 . 115 14 14 TYR HE2 H 6.316 0.005 . 116 14 14 TYR CA C 56.688 0.000 . 117 14 14 TYR CB C 40.564 0.027 . 118 14 14 TYR CD1 C 133.355 0.027 . 119 14 14 TYR CD2 C 133.355 0.027 . 120 14 14 TYR CE1 C 117.757 0.020 . 121 14 14 TYR CE2 C 117.757 0.020 . 122 14 14 TYR N N 123.504 0.034 . 123 15 15 ILE H H 8.448 0.003 . 124 15 15 ILE HA H 4.288 0.007 . 125 15 15 ILE HB H 1.259 0.009 . 126 15 15 ILE HG12 H 1.250 0.001 . 127 15 15 ILE HG13 H 1.166 0.000 . 128 15 15 ILE HG2 H 0.728 0.004 . 129 15 15 ILE HD1 H -0.243 0.004 . 130 15 15 ILE CA C 59.654 0.069 . 131 15 15 ILE CB C 40.260 0.020 . 132 15 15 ILE CG1 C 26.391 0.000 . 133 15 15 ILE CG2 C 19.182 0.042 . 134 15 15 ILE CD1 C 15.209 0.038 . 135 15 15 ILE N N 127.611 0.062 . 136 16 16 GLY H H 9.438 0.004 . 137 16 16 GLY HA2 H 3.634 0.009 . 138 16 16 GLY HA3 H 3.634 0.009 . 139 16 16 GLY CA C 43.240 0.068 . 140 16 16 GLY N N 112.660 0.028 . 141 17 17 ASN H H 8.497 0.005 . 142 17 17 ASN HA H 4.439 0.007 . 143 17 17 ASN HB2 H 3.876 0.011 . 144 17 17 ASN HB3 H 2.473 0.009 . 145 17 17 ASN HD21 H 6.919 0.009 . 146 17 17 ASN HD22 H 8.485 0.007 . 147 17 17 ASN CA C 53.251 0.130 . 148 17 17 ASN CB C 38.259 0.044 . 149 17 17 ASN N N 114.980 0.028 . 150 17 17 ASN ND2 N 112.448 0.024 . 151 18 18 LEU H H 7.859 0.003 . 152 18 18 LEU HA H 4.068 0.005 . 153 18 18 LEU HB2 H 1.099 0.006 . 154 18 18 LEU HB3 H 1.212 0.005 . 155 18 18 LEU HG H 1.243 0.003 . 156 18 18 LEU HD1 H 0.402 0.004 . 157 18 18 LEU HD2 H 0.641 0.005 . 158 18 18 LEU CA C 54.073 0.048 . 159 18 18 LEU CB C 42.912 0.016 . 160 18 18 LEU CG C 26.447 0.020 . 161 18 18 LEU CD1 C 26.457 0.043 . 162 18 18 LEU CD2 C 23.831 0.034 . 163 18 18 LEU N N 115.182 0.019 . 164 19 19 ASN H H 8.727 0.004 . 165 19 19 ASN HA H 4.464 0.003 . 166 19 19 ASN HB2 H 2.824 0.003 . 167 19 19 ASN HB3 H 2.720 0.004 . 168 19 19 ASN HD21 H 7.148 0.000 . 169 19 19 ASN HD22 H 8.071 0.000 . 170 19 19 ASN CA C 54.087 0.050 . 171 19 19 ASN CB C 38.703 0.014 . 172 19 19 ASN N N 122.392 0.023 . 173 19 19 ASN ND2 N 114.581 0.004 . 174 20 20 ARG H H 8.940 0.002 . 175 20 20 ARG HA H 3.937 0.007 . 176 20 20 ARG HB2 H 2.056 0.000 . 177 20 20 ARG HB3 H 1.914 0.000 . 178 20 20 ARG HG2 H 1.618 0.006 . 179 20 20 ARG HG3 H 1.790 0.002 . 180 20 20 ARG HD2 H 3.184 0.004 . 181 20 20 ARG HD3 H 3.236 0.002 . 182 20 20 ARG CA C 58.719 0.063 . 183 20 20 ARG CB C 29.719 0.022 . 184 20 20 ARG CG C 27.708 0.034 . 185 20 20 ARG CD C 43.073 0.044 . 186 20 20 ARG N N 126.283 0.038 . 187 21 21 GLU H H 8.867 0.002 . 188 21 21 GLU HA H 4.321 0.006 . 189 21 21 GLU HB2 H 1.472 0.000 . 190 21 21 GLU HB3 H 1.419 0.000 . 191 21 21 GLU HG2 H 1.781 0.003 . 192 21 21 GLU HG3 H 1.869 0.004 . 193 21 21 GLU CA C 56.778 0.052 . 194 21 21 GLU CG C 33.036 0.000 . 195 21 21 GLU N N 117.166 0.054 . 196 22 22 LEU H H 7.324 0.005 . 197 22 22 LEU HA H 4.540 0.007 . 198 22 22 LEU HB2 H 1.835 0.013 . 199 22 22 LEU HB3 H 1.334 0.006 . 200 22 22 LEU HG H 1.751 0.003 . 201 22 22 LEU HD1 H 0.856 0.003 . 202 22 22 LEU HD2 H 0.975 0.004 . 203 22 22 LEU CA C 55.505 0.033 . 204 22 22 LEU CB C 42.251 0.070 . 205 22 22 LEU CG C 27.539 0.029 . 206 22 22 LEU CD1 C 23.164 0.034 . 207 22 22 LEU CD2 C 27.187 0.029 . 208 22 22 LEU N N 119.643 0.034 . 209 23 23 THR H H 9.483 0.006 . 210 23 23 THR HA H 4.483 0.011 . 211 23 23 THR HB H 4.547 0.004 . 212 23 23 THR HG2 H 1.316 0.003 . 213 23 23 THR CA C 60.155 0.038 . 214 23 23 THR CB C 73.000 0.000 . 215 23 23 THR CG2 C 21.775 0.030 . 216 23 23 THR N N 114.564 0.037 . 217 24 24 GLU H H 10.410 0.006 . 218 24 24 GLU HA H 3.604 0.006 . 219 24 24 GLU HG2 H 2.615 0.003 . 220 24 24 GLU HG3 H 2.101 0.004 . 221 24 24 GLU CA C 62.158 0.067 . 222 24 24 GLU CG C 38.240 0.028 . 223 24 24 GLU N N 120.458 0.038 . 224 25 25 GLY H H 8.402 0.000 . 225 25 25 GLY HA2 H 3.746 0.003 . 226 25 25 GLY HA3 H 3.969 0.003 . 227 25 25 GLY CA C 47.219 0.065 . 228 25 25 GLY N N 105.261 0.000 . 229 26 26 ASP H H 7.539 0.004 . 230 26 26 ASP HA H 4.515 0.004 . 231 26 26 ASP HB2 H 2.693 0.000 . 232 26 26 ASP HB3 H 3.010 0.004 . 233 26 26 ASP CA C 58.005 0.031 . 234 26 26 ASP CB C 41.261 0.000 . 235 26 26 ASP N N 122.820 0.052 . 236 27 27 ILE H H 7.832 0.004 . 237 27 27 ILE HA H 3.609 0.005 . 238 27 27 ILE HB H 1.930 0.007 . 239 27 27 ILE HG12 H 1.622 0.006 . 240 27 27 ILE HG13 H 0.868 0.011 . 241 27 27 ILE HG2 H 0.521 0.006 . 242 27 27 ILE HD1 H 0.548 0.005 . 243 27 27 ILE CA C 65.348 0.021 . 244 27 27 ILE CB C 37.789 0.043 . 245 27 27 ILE CG1 C 28.768 0.039 . 246 27 27 ILE CG2 C 18.429 0.033 . 247 27 27 ILE CD1 C 13.719 0.026 . 248 27 27 ILE N N 118.686 0.027 . 249 28 28 LEU H H 8.731 0.004 . 250 28 28 LEU HA H 3.790 0.010 . 251 28 28 LEU HB2 H 1.385 0.007 . 252 28 28 LEU HB3 H 2.033 0.010 . 253 28 28 LEU HG H 1.673 0.006 . 254 28 28 LEU HD1 H 0.761 0.004 . 255 28 28 LEU HD2 H 0.831 0.013 . 256 28 28 LEU CA C 59.040 0.067 . 257 28 28 LEU CB C 42.520 0.028 . 258 28 28 LEU CG C 27.086 0.063 . 259 28 28 LEU CD1 C 24.187 0.033 . 260 28 28 LEU CD2 C 24.774 0.021 . 261 28 28 LEU N N 119.737 0.030 . 262 29 29 THR H H 8.251 0.003 . 263 29 29 THR HA H 4.045 0.003 . 264 29 29 THR HB H 4.462 0.005 . 265 29 29 THR HG2 H 1.449 0.004 . 266 29 29 THR CA C 67.196 0.072 . 267 29 29 THR CB C 69.194 0.053 . 268 29 29 THR CG2 C 21.889 0.053 . 269 29 29 THR N N 119.509 0.031 . 270 30 30 VAL H H 7.627 0.006 . 271 30 30 VAL HA H 3.869 0.008 . 272 30 30 VAL HB H 2.181 0.013 . 273 30 30 VAL HG1 H 1.098 0.004 . 274 30 30 VAL HG2 H 0.542 0.004 . 275 30 30 VAL CA C 65.727 0.084 . 276 30 30 VAL CB C 32.912 0.041 . 277 30 30 VAL CG1 C 21.731 0.042 . 278 30 30 VAL CG2 C 20.802 0.036 . 279 30 30 VAL N N 117.974 0.049 . 280 31 31 PHE H H 8.903 0.005 . 281 31 31 PHE HA H 3.908 0.005 . 282 31 31 PHE HB2 H 3.070 0.004 . 283 31 31 PHE HB3 H 2.911 0.015 . 284 31 31 PHE HD2 H 7.810 0.007 . 285 31 31 PHE HE2 H 6.992 0.008 . 286 31 31 PHE CA C 62.044 0.029 . 287 31 31 PHE CB C 37.217 0.006 . 288 31 31 PHE CD2 C 132.109 0.038 . 289 31 31 PHE CE2 C 130.536 0.049 . 290 31 31 PHE N N 113.937 0.053 . 291 32 32 SER H H 8.024 0.004 . 292 32 32 SER HA H 5.405 0.008 . 293 32 32 SER HB2 H 4.126 0.001 . 294 32 32 SER HB3 H 4.077 0.002 . 295 32 32 SER CA C 61.282 0.050 . 296 32 32 SER CB C 64.055 0.000 . 297 32 32 SER N N 118.854 0.021 . 298 33 33 GLU H H 6.935 0.006 . 299 33 33 GLU HA H 2.246 0.004 . 300 33 33 GLU HG2 H 0.519 0.001 . 301 33 33 GLU HG3 H 0.476 0.000 . 302 33 33 GLU CA C 59.596 0.010 . 303 33 33 GLU CG C 34.440 0.049 . 304 33 33 GLU N N 121.203 0.049 . 305 34 34 TYR H H 6.254 0.003 . 306 34 34 TYR HA H 4.953 0.012 . 307 34 34 TYR HB2 H 2.246 0.003 . 308 34 34 TYR HB3 H 3.433 0.002 . 309 34 34 TYR HD1 H 6.657 0.008 . 310 34 34 TYR HD2 H 6.657 0.008 . 311 34 34 TYR HE1 H 6.527 0.006 . 312 34 34 TYR HE2 H 6.527 0.006 . 313 34 34 TYR CA C 57.226 0.044 . 314 34 34 TYR CB C 38.821 0.000 . 315 34 34 TYR CD1 C 132.101 0.056 . 316 34 34 TYR CD2 C 132.101 0.056 . 317 34 34 TYR CE1 C 117.902 0.050 . 318 34 34 TYR CE2 C 117.902 0.050 . 319 34 34 TYR N N 108.039 0.033 . 320 35 35 GLY H H 7.247 0.004 . 321 35 35 GLY HA2 H 3.710 0.010 . 322 35 35 GLY HA3 H 4.184 0.003 . 323 35 35 GLY CA C 44.594 0.036 . 324 35 35 GLY N N 103.601 0.036 . 325 36 36 VAL H H 8.549 0.005 . 326 36 36 VAL HA H 4.537 0.008 . 327 36 36 VAL HB H 2.103 0.009 . 328 36 36 VAL HG1 H 0.905 0.000 . 329 36 36 VAL HG2 H 1.042 0.007 . 330 36 36 VAL CA C 59.942 0.017 . 331 36 36 VAL CB C 33.989 0.017 . 332 36 36 VAL CG1 C 20.982 0.000 . 333 36 36 VAL CG2 C 21.138 0.082 . 334 36 36 VAL N N 120.482 0.030 . 335 37 37 PRO HA H 4.543 0.000 . 336 37 37 PRO HB2 H 1.655 0.003 . 337 37 37 PRO HB3 H 1.611 0.002 . 338 37 37 PRO HG2 H 1.448 0.008 . 339 37 37 PRO HG3 H 1.949 0.005 . 340 37 37 PRO HD2 H 3.684 0.005 . 341 37 37 PRO CA C 62.043 0.000 . 342 37 37 PRO CB C 31.531 0.035 . 343 37 37 PRO CG C 28.467 0.026 . 344 37 37 PRO CD C 52.144 0.027 . 345 38 38 VAL H H 9.099 0.005 . 346 38 38 VAL HA H 4.439 0.004 . 347 38 38 VAL HB H 2.150 0.005 . 348 38 38 VAL HG1 H 0.578 0.005 . 349 38 38 VAL HG2 H 0.908 0.006 . 350 38 38 VAL CA C 61.064 0.031 . 351 38 38 VAL CB C 32.842 0.012 . 352 38 38 VAL CG1 C 18.852 0.030 . 353 38 38 VAL CG2 C 21.392 0.059 . 354 38 38 VAL N N 118.566 0.038 . 355 39 39 ASP H H 7.300 0.004 . 356 39 39 ASP HA H 4.920 0.007 . 357 39 39 ASP HB2 H 2.428 0.005 . 358 39 39 ASP HB3 H 2.650 0.005 . 359 39 39 ASP CA C 54.860 0.058 . 360 39 39 ASP CB C 44.441 0.018 . 361 39 39 ASP N N 118.912 0.043 . 362 40 40 VAL H H 8.052 0.004 . 363 40 40 VAL HA H 4.759 0.006 . 364 40 40 VAL HB H 1.918 0.007 . 365 40 40 VAL HG1 H 0.724 0.003 . 366 40 40 VAL HG2 H 0.771 0.002 . 367 40 40 VAL CA C 61.259 0.035 . 368 40 40 VAL CB C 34.464 0.019 . 369 40 40 VAL CG1 C 21.575 0.021 . 370 40 40 VAL CG2 C 20.106 0.024 . 371 40 40 VAL N N 123.365 0.079 . 372 41 41 ILE H H 9.031 0.005 . 373 41 41 ILE HA H 4.361 0.005 . 374 41 41 ILE HB H 1.839 0.006 . 375 41 41 ILE HG12 H 1.111 0.009 . 376 41 41 ILE HG13 H 1.436 0.007 . 377 41 41 ILE HG2 H 0.876 0.005 . 378 41 41 ILE HD1 H 0.795 0.006 . 379 41 41 ILE CA C 60.204 0.030 . 380 41 41 ILE CB C 41.220 0.014 . 381 41 41 ILE CG1 C 27.714 0.030 . 382 41 41 ILE CG2 C 17.958 0.015 . 383 41 41 ILE CD1 C 14.964 0.036 . 384 41 41 ILE N N 127.951 0.031 . 385 42 42 LEU H H 8.935 0.006 . 386 42 42 LEU HA H 4.415 0.010 . 387 42 42 LEU HB2 H 0.879 0.003 . 388 42 42 LEU HB3 H 1.897 0.002 . 389 42 42 LEU HG H 1.307 0.005 . 390 42 42 LEU HD1 H 0.734 0.004 . 391 42 42 LEU HD2 H 0.659 0.005 . 392 42 42 LEU CA C 53.832 0.041 . 393 42 42 LEU CB C 44.353 0.001 . 394 42 42 LEU CG C 27.318 0.000 . 395 42 42 LEU CD1 C 25.880 0.021 . 396 42 42 LEU CD2 C 23.623 0.033 . 397 42 42 LEU N N 130.034 0.008 . 398 43 43 SER H H 8.088 0.004 . 399 43 43 SER HA H 4.092 0.003 . 400 43 43 SER HB2 H 2.838 0.006 . 401 43 43 SER HB3 H 2.727 0.008 . 402 43 43 SER CA C 59.298 0.048 . 403 43 43 SER CB C 62.879 0.021 . 404 43 43 SER N N 121.977 0.020 . 405 44 44 ARG H H 8.081 0.005 . 406 44 44 ARG HA H 4.906 0.003 . 407 44 44 ARG HB2 H 1.233 0.003 . 408 44 44 ARG HB3 H 1.416 0.003 . 409 44 44 ARG HG2 H 1.526 0.015 . 410 44 44 ARG HG3 H 1.215 0.014 . 411 44 44 ARG HD2 H 3.151 0.000 . 412 44 44 ARG HD3 H 3.076 0.000 . 413 44 44 ARG CA C 54.363 0.012 . 414 44 44 ARG CB C 34.095 0.010 . 415 44 44 ARG CG C 28.285 0.000 . 416 44 44 ARG CD C 43.251 0.007 . 417 44 44 ARG N N 125.852 0.034 . 418 45 45 ASP H H 8.594 0.009 . 419 45 45 ASP HA H 4.425 0.005 . 420 45 45 ASP HB2 H 2.585 0.013 . 421 45 45 ASP HB3 H 3.007 0.004 . 422 45 45 ASP CA C 54.728 0.041 . 423 45 45 ASP CB C 43.318 0.009 . 424 45 45 ASP N N 123.150 0.045 . 425 46 46 GLU H H 9.250 0.008 . 426 46 46 GLU HA H 4.048 0.009 . 427 46 46 GLU HB2 H 2.075 0.006 . 428 46 46 GLU HB3 H 2.075 0.006 . 429 46 46 GLU HG2 H 2.334 0.006 . 430 46 46 GLU HG3 H 2.334 0.006 . 431 46 46 GLU CA C 59.018 0.058 . 432 46 46 GLU CB C 29.870 0.001 . 433 46 46 GLU CG C 36.215 0.056 . 434 46 46 GLU N N 127.786 0.043 . 435 47 47 ASN H H 8.857 0.006 . 436 47 47 ASN HA H 4.825 0.005 . 437 47 47 ASN HB2 H 3.010 0.005 . 438 47 47 ASN HB3 H 2.836 0.004 . 439 47 47 ASN HD21 H 7.034 0.003 . 440 47 47 ASN HD22 H 7.911 0.001 . 441 47 47 ASN CA C 55.321 0.029 . 442 47 47 ASN CB C 39.927 0.028 . 443 47 47 ASN N N 116.105 0.024 . 444 47 47 ASN ND2 N 114.886 0.040 . 445 48 48 THR H H 8.539 0.004 . 446 48 48 THR HA H 4.461 0.005 . 447 48 48 THR HB H 4.427 0.006 . 448 48 48 THR HG2 H 1.216 0.004 . 449 48 48 THR CA C 61.883 0.056 . 450 48 48 THR CB C 71.194 0.049 . 451 48 48 THR CG2 C 21.193 0.023 . 452 48 48 THR N N 108.395 0.042 . 453 49 49 GLY H H 8.293 0.004 . 454 49 49 GLY HA2 H 3.766 0.008 . 455 49 49 GLY HA3 H 4.198 0.009 . 456 49 49 GLY CA C 45.706 0.037 . 457 49 49 GLY N N 110.910 0.031 . 458 50 50 GLU H H 7.854 0.004 . 459 50 50 GLU HA H 4.162 0.006 . 460 50 50 GLU HB2 H 1.874 0.001 . 461 50 50 GLU HB3 H 2.023 0.003 . 462 50 50 GLU HG2 H 2.301 0.010 . 463 50 50 GLU HG3 H 2.301 0.010 . 464 50 50 GLU CA C 56.540 0.070 . 465 50 50 GLU CB C 30.948 0.047 . 466 50 50 GLU CG C 36.362 0.001 . 467 50 50 GLU N N 120.328 0.033 . 468 51 51 SER H H 8.950 0.009 . 469 51 51 SER HA H 4.391 0.000 . 470 51 51 SER HB2 H 4.011 0.000 . 471 51 51 SER HB3 H 4.051 0.000 . 472 51 51 SER CA C 58.361 0.028 . 473 51 51 SER CB C 64.438 0.038 . 474 51 51 SER N N 117.235 0.028 . 475 52 52 GLN H H 8.929 0.007 . 476 52 52 GLN HA H 4.516 0.005 . 477 52 52 GLN HB2 H 2.426 0.003 . 478 52 52 GLN HB3 H 1.502 0.007 . 479 52 52 GLN HG2 H 2.280 0.005 . 480 52 52 GLN HG3 H 2.231 0.007 . 481 52 52 GLN HE21 H 6.967 0.000 . 482 52 52 GLN HE22 H 7.434 0.000 . 483 52 52 GLN CA C 55.406 0.018 . 484 52 52 GLN CB C 29.624 0.036 . 485 52 52 GLN CG C 34.837 0.038 . 486 52 52 GLN N N 122.996 0.041 . 487 52 52 GLN NE2 N 112.255 0.004 . 488 53 53 GLY H H 8.876 0.007 . 489 53 53 GLY HA2 H 4.189 0.008 . 490 53 53 GLY HA3 H 3.549 0.007 . 491 53 53 GLY CA C 46.434 0.035 . 492 53 53 GLY N N 106.139 0.047 . 493 54 54 PHE H H 6.938 0.005 . 494 54 54 PHE HA H 5.436 0.004 . 495 54 54 PHE HB2 H 2.666 0.008 . 496 54 54 PHE HB3 H 3.119 0.014 . 497 54 54 PHE HD1 H 6.795 0.003 . 498 54 54 PHE HD2 H 6.795 0.003 . 499 54 54 PHE HE1 H 7.366 0.008 . 500 54 54 PHE HE2 H 7.366 0.008 . 501 54 54 PHE CA C 55.464 0.033 . 502 54 54 PHE CB C 41.207 0.031 . 503 54 54 PHE CD1 C 132.676 0.032 . 504 54 54 PHE CD2 C 132.676 0.032 . 505 54 54 PHE N N 112.294 0.035 . 506 55 55 ALA H H 9.098 0.007 . 507 55 55 ALA HA H 5.051 0.003 . 508 55 55 ALA HB H 0.940 0.005 . 509 55 55 ALA CA C 49.517 0.039 . 510 55 55 ALA CB C 24.966 0.012 . 511 55 55 ALA N N 121.935 0.047 . 512 56 56 TYR H H 8.572 0.006 . 513 56 56 TYR HA H 5.652 0.006 . 514 56 56 TYR HB2 H 2.353 0.007 . 515 56 56 TYR HB3 H 2.771 0.005 . 516 56 56 TYR HD1 H 6.800 0.003 . 517 56 56 TYR HD2 H 6.800 0.003 . 518 56 56 TYR CA C 56.128 0.023 . 519 56 56 TYR CB C 42.405 0.019 . 520 56 56 TYR CD1 C 132.897 0.028 . 521 56 56 TYR CD2 C 132.897 0.028 . 522 56 56 TYR N N 114.799 0.026 . 523 57 57 LEU H H 8.600 0.007 . 524 57 57 LEU HA H 5.100 0.005 . 525 57 57 LEU HG H 1.347 0.007 . 526 57 57 LEU HD1 H 0.209 0.005 . 527 57 57 LEU HD2 H -0.334 0.004 . 528 57 57 LEU CA C 54.552 0.032 . 529 57 57 LEU CG C 26.433 0.000 . 530 57 57 LEU CD1 C 27.295 0.015 . 531 57 57 LEU CD2 C 24.513 0.025 . 532 57 57 LEU N N 123.129 0.029 . 533 58 58 LYS H H 8.389 0.006 . 534 58 58 LYS HA H 4.553 0.000 . 535 58 58 LYS HB2 H 0.223 0.004 . 536 58 58 LYS HB3 H 0.935 0.005 . 537 58 58 LYS HG2 H 0.925 0.000 . 538 58 58 LYS HG3 H 0.925 0.000 . 539 58 58 LYS HD2 H 1.140 0.004 . 540 58 58 LYS HD3 H 1.373 0.003 . 541 58 58 LYS HE2 H 2.741 0.004 . 542 58 58 LYS HE3 H 2.741 0.004 . 543 58 58 LYS CA C 54.518 0.018 . 544 58 58 LYS CB C 36.254 0.006 . 545 58 58 LYS CG C 25.126 0.000 . 546 58 58 LYS CD C 29.673 0.037 . 547 58 58 LYS CE C 42.255 0.067 . 548 58 58 LYS N N 126.556 0.059 . 549 59 59 TYR H H 9.035 0.006 . 550 59 59 TYR HA H 5.061 0.005 . 551 59 59 TYR HB2 H 3.159 0.000 . 552 59 59 TYR CA C 58.271 0.043 . 553 59 59 TYR N N 126.761 0.045 . 554 60 60 GLU H H 8.796 0.004 . 555 60 60 GLU HA H 3.890 0.004 . 556 60 60 GLU HB2 H 2.122 0.012 . 557 60 60 GLU HB3 H 2.038 0.003 . 558 60 60 GLU HG2 H 2.228 0.009 . 559 60 60 GLU HG3 H 2.228 0.009 . 560 60 60 GLU CA C 59.244 0.053 . 561 60 60 GLU CB C 31.145 0.013 . 562 60 60 GLU CG C 36.608 0.060 . 563 60 60 GLU N N 120.097 0.030 . 564 61 61 ASP H H 8.006 0.008 . 565 61 61 ASP HA H 4.842 0.000 . 566 61 61 ASP HB2 H 2.420 0.005 . 567 61 61 ASP HB3 H 2.995 0.003 . 568 61 61 ASP CA C 51.550 0.014 . 569 61 61 ASP CB C 43.258 0.047 . 570 61 61 ASP N N 117.697 0.048 . 571 62 62 GLN H H 9.053 0.003 . 572 62 62 GLN HA H 4.223 0.006 . 573 62 62 GLN HB2 H 2.105 0.006 . 574 62 62 GLN HB3 H 2.195 0.005 . 575 62 62 GLN HG2 H 2.495 0.003 . 576 62 62 GLN HG3 H 2.430 0.006 . 577 62 62 GLN HE21 H 6.648 0.017 . 578 62 62 GLN HE22 H 7.410 0.013 . 579 62 62 GLN CA C 58.637 0.034 . 580 62 62 GLN CB C 27.994 0.027 . 581 62 62 GLN CG C 33.454 0.033 . 582 62 62 GLN N N 126.321 0.032 . 583 62 62 GLN NE2 N 110.754 0.002 . 584 63 63 ARG H H 8.960 0.009 . 585 63 63 ARG HA H 3.654 0.013 . 586 63 63 ARG HB2 H 0.576 0.000 . 587 63 63 ARG CA C 58.971 0.038 . 588 63 63 ARG N N 121.086 0.038 . 589 64 64 SER H H 8.143 0.004 . 590 64 64 SER HA H 3.704 0.012 . 591 64 64 SER HB2 H 3.160 0.000 . 592 64 64 SER HB3 H 3.160 0.000 . 593 64 64 SER CA C 63.589 0.044 . 594 64 64 SER N N 114.891 0.022 . 595 65 65 THR H H 7.633 0.006 . 596 65 65 THR HA H 3.765 0.009 . 597 65 65 THR HB H 4.185 0.006 . 598 65 65 THR HG2 H 1.574 0.004 . 599 65 65 THR CA C 66.198 0.051 . 600 65 65 THR CB C 68.461 0.019 . 601 65 65 THR CG2 C 23.587 0.039 . 602 65 65 THR N N 111.019 0.035 . 603 66 66 ILE H H 6.648 0.005 . 604 66 66 ILE HA H 3.673 0.006 . 605 66 66 ILE HB H 2.197 0.007 . 606 66 66 ILE HG12 H 1.655 0.005 . 607 66 66 ILE HG13 H 1.158 0.000 . 608 66 66 ILE HG2 H 0.976 0.005 . 609 66 66 ILE HD1 H 0.928 0.004 . 610 66 66 ILE CA C 64.506 0.027 . 611 66 66 ILE CB C 38.668 0.051 . 612 66 66 ILE CG1 C 28.712 0.012 . 613 66 66 ILE CG2 C 17.026 0.072 . 614 66 66 ILE CD1 C 13.712 0.066 . 615 66 66 ILE N N 123.242 0.035 . 616 67 67 LEU H H 6.899 0.003 . 617 67 67 LEU HA H 3.627 0.006 . 618 67 67 LEU HB2 H 1.135 0.005 . 619 67 67 LEU HB3 H 2.200 0.012 . 620 67 67 LEU HG H 1.967 0.000 . 621 67 67 LEU HD1 H 1.142 0.006 . 622 67 67 LEU HD2 H 0.898 0.005 . 623 67 67 LEU CA C 57.678 0.049 . 624 67 67 LEU CB C 41.866 0.000 . 625 67 67 LEU CD1 C 26.425 0.066 . 626 67 67 LEU CD2 C 24.694 0.075 . 627 67 67 LEU N N 113.375 0.035 . 628 68 68 ALA H H 8.201 0.003 . 629 68 68 ALA HA H 3.406 0.005 . 630 68 68 ALA HB H 1.744 0.004 . 631 68 68 ALA CA C 55.643 0.040 . 632 68 68 ALA CB C 19.395 0.048 . 633 68 68 ALA N N 120.327 0.046 . 634 69 69 VAL H H 8.235 0.003 . 635 69 69 VAL HA H 3.221 0.006 . 636 69 69 VAL HB H 1.901 0.006 . 637 69 69 VAL HG1 H 0.842 0.005 . 638 69 69 VAL HG2 H 0.396 0.004 . 639 69 69 VAL CA C 67.039 0.057 . 640 69 69 VAL CB C 31.896 0.019 . 641 69 69 VAL CG1 C 21.191 0.022 . 642 69 69 VAL CG2 C 23.006 0.026 . 643 69 69 VAL N N 118.977 0.029 . 644 70 70 ASP H H 8.152 0.003 . 645 70 70 ASP HA H 3.941 0.007 . 646 70 70 ASP HB2 H 0.987 0.013 . 647 70 70 ASP HB3 H 1.925 0.010 . 648 70 70 ASP CA C 57.576 0.049 . 649 70 70 ASP CB C 39.037 0.031 . 650 70 70 ASP N N 116.894 0.031 . 651 71 71 ASN H H 7.562 0.006 . 652 71 71 ASN HA H 5.009 0.010 . 653 71 71 ASN HB2 H 2.465 0.007 . 654 71 71 ASN HB3 H 2.267 0.000 . 655 71 71 ASN CA C 55.710 0.032 . 656 71 71 ASN CB C 42.091 0.124 . 657 71 71 ASN N N 110.936 0.038 . 658 72 72 LEU H H 8.406 0.005 . 659 72 72 LEU HA H 4.686 0.002 . 660 72 72 LEU HB2 H 1.884 0.011 . 661 72 72 LEU HB3 H 1.224 0.004 . 662 72 72 LEU HG H 1.022 0.000 . 663 72 72 LEU HD1 H 0.198 0.004 . 664 72 72 LEU HD2 H 0.009 0.005 . 665 72 72 LEU CA C 54.411 0.021 . 666 72 72 LEU CB C 42.477 0.033 . 667 72 72 LEU CG C 27.226 0.000 . 668 72 72 LEU CD1 C 23.079 0.039 . 669 72 72 LEU CD2 C 26.170 0.038 . 670 72 72 LEU N N 116.460 0.028 . 671 73 73 ASN H H 6.956 0.004 . 672 73 73 ASN HA H 4.419 0.007 . 673 73 73 ASN HB2 H 3.069 0.005 . 674 73 73 ASN HB3 H 2.892 0.005 . 675 73 73 ASN HD21 H 8.105 0.000 . 676 73 73 ASN HD22 H 7.365 0.000 . 677 73 73 ASN CA C 56.716 0.044 . 678 73 73 ASN CB C 39.452 0.045 . 679 73 73 ASN N N 118.618 0.053 . 680 73 73 ASN ND2 N 116.093 0.048 . 681 74 74 GLY H H 9.379 0.004 . 682 74 74 GLY HA2 H 3.664 0.009 . 683 74 74 GLY HA3 H 4.449 0.004 . 684 74 74 GLY CA C 45.912 0.035 . 685 74 74 GLY N N 116.095 0.018 . 686 75 75 PHE H H 8.211 0.005 . 687 75 75 PHE HA H 4.311 0.009 . 688 75 75 PHE HB2 H 2.719 0.007 . 689 75 75 PHE HB3 H 3.259 0.007 . 690 75 75 PHE HD1 H 6.858 0.005 . 691 75 75 PHE HD2 H 6.858 0.005 . 692 75 75 PHE HE1 H 7.348 0.005 . 693 75 75 PHE HE2 H 7.348 0.005 . 694 75 75 PHE HZ H 7.436 0.004 . 695 75 75 PHE CA C 58.979 0.048 . 696 75 75 PHE CB C 41.709 0.020 . 697 75 75 PHE CD1 C 131.744 0.017 . 698 75 75 PHE CD2 C 131.744 0.017 . 699 75 75 PHE CE1 C 131.795 0.054 . 700 75 75 PHE CE2 C 131.795 0.054 . 701 75 75 PHE CZ C 129.591 0.042 . 702 75 75 PHE N N 123.354 0.045 . 703 76 76 LYS H H 7.648 0.002 . 704 76 76 LYS HA H 4.598 0.005 . 705 76 76 LYS HB2 H 1.466 0.010 . 706 76 76 LYS HB3 H 1.180 0.005 . 707 76 76 LYS HG2 H 1.338 0.006 . 708 76 76 LYS HG3 H 0.846 0.007 . 709 76 76 LYS HD2 H 1.560 0.000 . 710 76 76 LYS HD3 H 1.481 0.000 . 711 76 76 LYS HE2 H 2.885 0.001 . 712 76 76 LYS HE3 H 2.885 0.001 . 713 76 76 LYS CA C 56.529 0.038 . 714 76 76 LYS CB C 33.073 0.025 . 715 76 76 LYS CG C 25.665 0.031 . 716 76 76 LYS CD C 29.507 0.010 . 717 76 76 LYS CE C 41.987 0.022 . 718 76 76 LYS N N 127.267 0.028 . 719 77 77 ILE H H 8.100 0.004 . 720 77 77 ILE HA H 4.406 0.006 . 721 77 77 ILE HB H 1.938 0.004 . 722 77 77 ILE HG12 H 1.366 0.007 . 723 77 77 ILE HG13 H 1.771 0.005 . 724 77 77 ILE HG2 H 1.047 0.006 . 725 77 77 ILE HD1 H 1.044 0.007 . 726 77 77 ILE CA C 60.214 0.042 . 727 77 77 ILE CB C 40.048 0.044 . 728 77 77 ILE CG1 C 27.166 0.021 . 729 77 77 ILE CG2 C 17.073 0.023 . 730 77 77 ILE CD1 C 13.741 0.026 . 731 77 77 ILE N N 121.576 0.032 . 732 78 78 GLY CA C 47.118 0.000 . 733 79 79 GLY HA2 H 3.602 0.013 . 734 79 79 GLY HA3 H 4.205 0.005 . 735 79 79 GLY CA C 45.171 0.032 . 736 80 80 ARG H H 7.379 0.006 . 737 80 80 ARG HA H 4.650 0.002 . 738 80 80 ARG HB2 H 2.006 0.006 . 739 80 80 ARG HB3 H 1.832 0.008 . 740 80 80 ARG HG2 H 1.590 0.003 . 741 80 80 ARG HG3 H 1.590 0.003 . 742 80 80 ARG HD2 H 2.947 0.006 . 743 80 80 ARG HD3 H 3.092 0.006 . 744 80 80 ARG CA C 54.849 0.043 . 745 80 80 ARG CB C 33.411 0.012 . 746 80 80 ARG CG C 27.503 0.011 . 747 80 80 ARG CD C 43.258 0.033 . 748 80 80 ARG N N 119.377 0.035 . 749 81 81 ALA H H 8.734 0.006 . 750 81 81 ALA HA H 4.137 0.004 . 751 81 81 ALA HB H 1.220 0.006 . 752 81 81 ALA CA C 51.454 0.047 . 753 81 81 ALA CB C 19.131 0.033 . 754 81 81 ALA N N 126.782 0.015 . 755 82 82 LEU H H 8.736 0.004 . 756 82 82 LEU HA H 4.390 0.007 . 757 82 82 LEU HB2 H 1.313 0.007 . 758 82 82 LEU HB3 H 2.507 0.000 . 759 82 82 LEU HG H 2.300 0.010 . 760 82 82 LEU HD1 H 1.136 0.005 . 761 82 82 LEU HD2 H 0.937 0.005 . 762 82 82 LEU CA C 56.196 0.000 . 763 82 82 LEU CB C 43.362 0.040 . 764 82 82 LEU CG C 27.051 0.012 . 765 82 82 LEU CD1 C 26.481 0.032 . 766 82 82 LEU CD2 C 23.834 0.043 . 767 82 82 LEU N N 125.769 0.038 . 768 83 83 LYS H H 7.838 0.004 . 769 83 83 LYS HA H 5.005 0.008 . 770 83 83 LYS HB2 H 1.707 0.003 . 771 83 83 LYS HB3 H 1.766 0.009 . 772 83 83 LYS HG2 H 1.478 0.005 . 773 83 83 LYS HG3 H 1.478 0.005 . 774 83 83 LYS HD2 H 1.788 0.005 . 775 83 83 LYS HD3 H 1.788 0.005 . 776 83 83 LYS HE2 H 3.021 0.006 . 777 83 83 LYS HE3 H 3.021 0.006 . 778 83 83 LYS CA C 54.790 0.043 . 779 83 83 LYS CB C 34.212 0.039 . 780 83 83 LYS CG C 24.965 0.032 . 781 83 83 LYS CD C 29.205 0.034 . 782 83 83 LYS CE C 42.503 0.040 . 783 83 83 LYS N N 123.851 0.038 . 784 84 84 ILE H H 8.727 0.002 . 785 84 84 ILE HA H 5.576 0.008 . 786 84 84 ILE HB H 1.733 0.007 . 787 84 84 ILE HG12 H 1.519 0.004 . 788 84 84 ILE HG13 H 1.248 0.007 . 789 84 84 ILE HG2 H 0.950 0.003 . 790 84 84 ILE HD1 H 1.036 0.003 . 791 84 84 ILE CA C 58.513 0.053 . 792 84 84 ILE CB C 40.310 0.011 . 793 84 84 ILE CG1 C 27.805 0.016 . 794 84 84 ILE CG2 C 20.041 0.035 . 795 84 84 ILE CD1 C 15.531 0.026 . 796 84 84 ILE N N 125.629 0.029 . 797 85 85 ASP H H 8.960 0.005 . 798 85 85 ASP HA H 5.094 0.010 . 799 85 85 ASP HB2 H 2.474 0.004 . 800 85 85 ASP HB3 H 2.798 0.004 . 801 85 85 ASP CA C 52.697 0.040 . 802 85 85 ASP CB C 45.574 0.028 . 803 85 85 ASP N N 124.427 0.030 . 804 86 86 HIS H H 8.783 0.004 . 805 86 86 HIS HA H 4.635 0.000 . 806 86 86 HIS HB2 H 2.885 0.009 . 807 86 86 HIS HB3 H 3.155 0.005 . 808 86 86 HIS HD2 H 7.123 0.002 . 809 86 86 HIS HE1 H 7.420 0.003 . 810 86 86 HIS CA C 58.158 0.072 . 811 86 86 HIS CB C 31.368 0.028 . 812 86 86 HIS CD2 C 121.355 0.020 . 813 86 86 HIS CE1 C 137.945 0.028 . 814 86 86 HIS N N 121.356 0.036 . 815 87 87 THR H H 8.032 0.005 . 816 87 87 THR HA H 4.691 0.000 . 817 87 87 THR HB H 4.108 0.000 . 818 87 87 THR HG2 H 1.213 0.004 . 819 87 87 THR CA C 60.890 0.014 . 820 87 87 THR CB C 70.215 0.000 . 821 87 87 THR CG2 C 20.780 0.021 . 822 87 87 THR N N 114.331 0.017 . 823 88 88 PHE H H 8.233 0.000 . 824 88 88 PHE HA H 4.305 0.001 . 825 88 88 PHE HB2 H 3.172 0.005 . 826 88 88 PHE HB3 H 2.944 0.010 . 827 88 88 PHE HD1 H 7.235 0.002 . 828 88 88 PHE HD2 H 7.235 0.002 . 829 88 88 PHE HE1 H 7.312 0.001 . 830 88 88 PHE HE2 H 7.312 0.001 . 831 88 88 PHE CA C 58.926 0.006 . 832 88 88 PHE CB C 39.673 0.024 . 833 88 88 PHE CD1 C 131.817 0.023 . 834 88 88 PHE CD2 C 131.817 0.023 . 835 88 88 PHE CE1 C 131.612 0.019 . 836 88 88 PHE CE2 C 131.612 0.019 . 837 88 88 PHE N N 118.673 0.000 . 838 89 89 TYR H H 8.246 0.007 . 839 89 89 TYR HA H 4.193 0.006 . 840 89 89 TYR HB2 H 2.186 0.019 . 841 89 89 TYR HB3 H 2.535 0.013 . 842 89 89 TYR HD1 H 6.174 0.004 . 843 89 89 TYR HD2 H 6.174 0.004 . 844 89 89 TYR HE1 H 6.312 0.003 . 845 89 89 TYR HE2 H 6.312 0.003 . 846 89 89 TYR CA C 58.510 0.021 . 847 89 89 TYR CB C 39.993 0.048 . 848 89 89 TYR CD1 C 132.391 0.032 . 849 89 89 TYR CD2 C 132.391 0.032 . 850 89 89 TYR CE1 C 117.613 0.018 . 851 89 89 TYR CE2 C 117.613 0.018 . 852 89 89 TYR N N 124.182 0.020 . 853 90 90 ARG H H 7.223 0.011 . 854 90 90 ARG HA H 4.219 0.007 . 855 90 90 ARG HB2 H 1.439 0.003 . 856 90 90 ARG HB3 H 1.575 0.007 . 857 90 90 ARG HG2 H 1.459 0.012 . 858 90 90 ARG HG3 H 1.459 0.012 . 859 90 90 ARG HD2 H 3.095 0.003 . 860 90 90 ARG HD3 H 3.095 0.003 . 861 90 90 ARG CA C 52.511 0.000 . 862 90 90 ARG CB C 31.298 0.011 . 863 90 90 ARG CG C 26.827 0.000 . 864 90 90 ARG CD C 43.517 0.015 . 865 90 90 ARG N N 125.111 0.032 . 866 91 91 PRO HA H 4.028 0.004 . 867 91 91 PRO HB2 H 2.009 0.008 . 868 91 91 PRO HB3 H 1.717 0.006 . 869 91 91 PRO HG2 H 1.638 0.013 . 870 91 91 PRO HG3 H 1.724 0.003 . 871 91 91 PRO HD2 H 2.905 0.004 . 872 91 91 PRO HD3 H 3.166 0.007 . 873 91 91 PRO CA C 62.759 0.011 . 874 91 91 PRO CB C 32.074 0.020 . 875 91 91 PRO CG C 27.089 0.020 . 876 91 91 PRO CD C 50.347 0.026 . 877 94 94 SER HA H 4.466 0.013 . 878 94 94 SER HB2 H 3.873 0.001 . 879 94 94 SER HB3 H 3.873 0.001 . 880 94 94 SER CA C 58.273 0.052 . 881 94 94 SER CB C 63.656 0.000 . 882 95 95 LEU HA H 4.369 0.004 . 883 95 95 LEU HB2 H 1.633 0.004 . 884 95 95 LEU HB3 H 1.675 0.003 . 885 95 95 LEU HG H 1.626 0.003 . 886 95 95 LEU HD1 H 0.858 0.002 . 887 95 95 LEU HD2 H 0.923 0.005 . 888 95 95 LEU CA C 55.482 0.036 . 889 95 95 LEU CB C 42.350 0.000 . 890 95 95 LEU CG C 27.155 0.056 . 891 95 95 LEU CD1 C 23.539 0.016 . 892 95 95 LEU CD2 C 25.012 0.031 . 893 97 97 LYS HA H 4.197 0.008 . 894 97 97 LYS HB2 H 1.637 0.001 . 895 97 97 LYS HB3 H 1.637 0.001 . 896 97 97 LYS HG2 H 1.238 0.009 . 897 97 97 LYS HG3 H 1.238 0.009 . 898 97 97 LYS HD2 H 1.623 0.002 . 899 97 97 LYS HD3 H 1.623 0.002 . 900 97 97 LYS HE2 H 2.949 0.000 . 901 97 97 LYS HE3 H 2.949 0.000 . 902 97 97 LYS CA C 56.923 0.000 . 903 97 97 LYS CB C 32.936 0.022 . 904 97 97 LYS CG C 24.500 0.000 . 905 97 97 LYS CD C 28.989 0.011 . 906 98 98 TYR H H 7.979 0.012 . 907 98 98 TYR HA H 4.477 0.009 . 908 98 98 TYR HB2 H 2.939 0.000 . 909 98 98 TYR HB3 H 2.989 0.000 . 910 98 98 TYR HD1 H 7.015 0.001 . 911 98 98 TYR HD2 H 7.015 0.001 . 912 98 98 TYR HE1 H 6.800 0.006 . 913 98 98 TYR HE2 H 6.800 0.006 . 914 98 98 TYR CA C 58.249 0.000 . 915 98 98 TYR CB C 38.659 0.012 . 916 98 98 TYR CD1 C 133.224 0.015 . 917 98 98 TYR CD2 C 133.224 0.015 . 918 98 98 TYR CE1 C 118.294 0.001 . 919 98 98 TYR CE2 C 118.294 0.001 . 920 98 98 TYR N N 120.486 0.008 . 921 99 99 TYR H H 7.918 0.001 . 922 99 99 TYR HA H 4.455 0.001 . 923 99 99 TYR HB2 H 2.998 0.000 . 924 99 99 TYR HB3 H 2.928 0.000 . 925 99 99 TYR HD1 H 7.077 0.002 . 926 99 99 TYR HD2 H 7.077 0.002 . 927 99 99 TYR HE1 H 6.831 0.002 . 928 99 99 TYR HE2 H 6.831 0.002 . 929 99 99 TYR CA C 58.281 0.060 . 930 99 99 TYR CB C 38.902 0.000 . 931 99 99 TYR CD1 C 133.250 0.016 . 932 99 99 TYR CD2 C 133.250 0.016 . 933 99 99 TYR CE1 C 117.703 0.004 . 934 99 99 TYR CE2 C 117.703 0.004 . 935 99 99 TYR N N 120.784 0.001 . 936 100 100 GLU H H 8.055 0.003 . 937 100 100 GLU HA H 4.171 0.000 . 938 100 100 GLU CA C 56.766 0.024 . 939 100 100 GLU N N 122.033 0.022 . 940 101 101 ALA H H 8.040 0.003 . 941 101 101 ALA HA H 4.283 0.004 . 942 101 101 ALA HB H 1.394 0.004 . 943 101 101 ALA CA C 52.795 0.057 . 944 101 101 ALA CB C 19.150 0.043 . 945 101 101 ALA N N 124.629 0.028 . 946 102 102 VAL H H 7.960 0.003 . 947 102 102 VAL HA H 4.039 0.003 . 948 102 102 VAL HB H 2.065 0.006 . 949 102 102 VAL HG1 H 0.912 0.003 . 950 102 102 VAL HG2 H 0.913 0.003 . 951 102 102 VAL CA C 62.675 0.074 . 952 102 102 VAL CB C 32.610 0.026 . 953 102 102 VAL CG1 C 20.862 0.010 . 954 102 102 VAL CG2 C 21.300 0.010 . 955 102 102 VAL N N 119.031 0.016 . 956 103 103 LYS H H 8.207 0.003 . 957 103 103 LYS HA H 4.258 0.001 . 958 103 103 LYS HB2 H 1.815 0.005 . 959 103 103 LYS HB3 H 1.755 0.005 . 960 103 103 LYS HG2 H 1.418 0.007 . 961 103 103 LYS HG3 H 1.418 0.007 . 962 103 103 LYS HD2 H 1.672 0.000 . 963 103 103 LYS HD3 H 1.672 0.000 . 964 103 103 LYS HE2 H 3.006 0.000 . 965 103 103 LYS HE3 H 3.006 0.000 . 966 103 103 LYS CA C 56.797 0.063 . 967 103 103 LYS CB C 33.012 0.039 . 968 103 103 LYS CG C 24.512 0.000 . 969 103 103 LYS CD C 28.961 0.000 . 970 103 103 LYS CE C 42.341 0.000 . 971 103 103 LYS N N 124.562 0.014 . 972 104 104 GLU H H 8.325 0.002 . 973 104 104 GLU HA H 4.263 0.009 . 974 104 104 GLU HB2 H 1.947 0.009 . 975 104 104 GLU HB3 H 2.049 0.005 . 976 104 104 GLU HG2 H 2.262 0.004 . 977 104 104 GLU HG3 H 2.262 0.004 . 978 104 104 GLU CA C 57.034 0.057 . 979 104 104 GLU CB C 30.351 0.030 . 980 104 104 GLU CG C 36.500 0.012 . 981 104 104 GLU N N 121.722 0.012 . 982 105 105 GLU H H 8.288 0.007 . 983 105 105 GLU HA H 4.264 0.008 . 984 105 105 GLU HB2 H 1.946 0.009 . 985 105 105 GLU HB3 H 2.049 0.005 . 986 105 105 GLU HG2 H 2.262 0.004 . 987 105 105 GLU HG3 H 2.262 0.004 . 988 105 105 GLU CA C 56.802 0.003 . 989 105 105 GLU CB C 30.351 0.030 . 990 105 105 GLU CG C 36.500 0.012 . 991 105 105 GLU N N 121.479 0.056 . 992 106 106 LEU H H 8.154 0.005 . 993 106 106 LEU HA H 4.316 0.003 . 994 106 106 LEU HB2 H 1.664 0.003 . 995 106 106 LEU HB3 H 1.578 0.003 . 996 106 106 LEU HG H 1.650 0.004 . 997 106 106 LEU HD1 H 0.906 0.015 . 998 106 106 LEU HD2 H 0.869 0.018 . 999 106 106 LEU CA C 55.545 0.038 . 1000 106 106 LEU CB C 42.538 0.010 . 1001 106 106 LEU CG C 27.041 0.041 . 1002 106 106 LEU CD1 C 25.174 0.000 . 1003 106 106 LEU CD2 C 23.590 0.000 . 1004 106 106 LEU N N 122.549 0.018 . 1005 107 107 ASP H H 8.273 0.001 . 1006 107 107 ASP HA H 4.587 0.015 . 1007 107 107 ASP HB2 H 2.637 0.007 . 1008 107 107 ASP HB3 H 2.745 0.000 . 1009 107 107 ASP CA C 54.715 0.000 . 1010 107 107 ASP CB C 41.125 0.024 . 1011 107 107 ASP N N 120.656 0.025 . 1012 108 108 ARG H H 8.041 0.008 . 1013 108 108 ARG HA H 4.272 0.008 . 1014 108 108 ARG HB2 H 1.875 0.007 . 1015 108 108 ARG HB3 H 1.798 0.009 . 1016 108 108 ARG HG2 H 1.629 0.005 . 1017 108 108 ARG HG3 H 1.669 0.002 . 1018 108 108 ARG HD2 H 3.205 0.003 . 1019 108 108 ARG HD3 H 3.204 0.003 . 1020 108 108 ARG CA C 56.778 0.000 . 1021 108 108 ARG CB C 30.835 0.023 . 1022 108 108 ARG CG C 27.467 0.000 . 1023 108 108 ARG CD C 43.461 0.013 . 1024 108 108 ARG N N 120.710 0.029 . 1025 109 109 ASP H H 8.331 0.003 . 1026 109 109 ASP HB2 H 2.636 0.000 . 1027 109 109 ASP HB3 H 2.705 0.000 . 1028 109 109 ASP CA C 54.862 0.000 . 1029 109 109 ASP N N 120.647 0.050 . 1030 110 110 ILE H H 7.910 0.002 . 1031 110 110 ILE HA H 4.140 0.004 . 1032 110 110 ILE HB H 1.927 0.008 . 1033 110 110 ILE HG12 H 1.204 0.008 . 1034 110 110 ILE HG13 H 1.473 0.007 . 1035 110 110 ILE HG2 H 0.906 0.003 . 1036 110 110 ILE HD1 H 0.879 0.012 . 1037 110 110 ILE CA C 61.760 0.040 . 1038 110 110 ILE CB C 38.643 0.042 . 1039 110 110 ILE CG1 C 27.536 0.008 . 1040 110 110 ILE CG2 C 17.670 0.008 . 1041 110 110 ILE CD1 C 13.034 0.024 . 1042 110 110 ILE N N 120.220 0.024 . 1043 111 111 VAL H H 8.018 0.007 . 1044 111 111 VAL HA H 4.095 0.003 . 1045 111 111 VAL HB H 2.111 0.001 . 1046 111 111 VAL HG1 H 0.960 0.008 . 1047 111 111 VAL HG2 H 0.961 0.008 . 1048 111 111 VAL CA C 62.982 0.045 . 1049 111 111 VAL CB C 32.438 0.012 . 1050 111 111 VAL CG1 C 21.194 0.000 . 1051 111 111 VAL CG2 C 21.104 0.077 . 1052 111 111 VAL N N 122.698 0.023 . 1053 112 112 SER HA H 4.439 0.003 . 1054 112 112 SER HB2 H 3.887 0.002 . 1055 112 112 SER HB3 H 3.887 0.002 . 1056 112 112 SER CA C 58.581 0.000 . 1057 112 112 SER CB C 63.717 0.000 . 1058 114 114 ASN HA H 4.690 0.001 . 1059 114 114 ASN HB2 H 2.854 0.005 . 1060 114 114 ASN HB3 H 2.779 0.009 . 1061 114 114 ASN CA C 53.462 0.043 . 1062 114 114 ASN CB C 39.073 0.019 . 1063 115 115 ASN HA H 4.690 0.001 . 1064 115 115 ASN HB2 H 2.854 0.005 . 1065 115 115 ASN HB3 H 2.779 0.009 . 1066 115 115 ASN CA C 53.476 0.040 . 1067 115 115 ASN CB C 39.073 0.019 . 1068 116 116 ALA H H 8.144 0.005 . 1069 116 116 ALA HA H 4.355 0.003 . 1070 116 116 ALA HB H 1.402 0.003 . 1071 116 116 ALA CA C 52.748 0.040 . 1072 116 116 ALA CB C 19.559 0.000 . 1073 116 116 ALA N N 123.691 0.006 . 1074 117 117 GLU H H 8.234 0.000 . 1075 117 117 GLU HA H 4.284 0.004 . 1076 117 117 GLU HB2 H 1.948 0.000 . 1077 117 117 GLU HB3 H 1.948 0.000 . 1078 117 117 GLU HG2 H 2.248 0.000 . 1079 117 117 GLU HG3 H 2.248 0.000 . 1080 117 117 GLU CA C 56.731 0.001 . 1081 117 117 GLU CB C 29.944 0.000 . 1082 117 117 GLU CG C 36.470 0.000 . 1083 117 117 GLU N N 120.174 0.007 . 1084 118 118 LYS H H 7.827 0.002 . 1085 118 118 LYS HA H 4.162 0.006 . 1086 118 118 LYS HB2 H 1.720 0.002 . 1087 118 118 LYS HB3 H 1.827 0.001 . 1088 118 118 LYS HG2 H 1.394 0.003 . 1089 118 118 LYS HG3 H 1.394 0.003 . 1090 118 118 LYS HD2 H 1.680 0.004 . 1091 118 118 LYS HD3 H 1.680 0.004 . 1092 118 118 LYS HE2 H 3.009 0.004 . 1093 118 118 LYS HE3 H 3.009 0.004 . 1094 118 118 LYS CA C 57.835 0.038 . 1095 118 118 LYS CB C 33.914 0.040 . 1096 118 118 LYS CG C 25.042 0.000 . 1097 118 118 LYS CD C 29.106 0.016 . 1098 118 118 LYS CE C 42.465 0.002 . 1099 118 118 LYS N N 126.990 0.025 . stop_ save_ save_SHIFT_LIST_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Analysis_CCPN stop_ loop_ _Experiment_label '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D HNCA' '3D HNCO' HCCH-TOCSY stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_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 1 302 1 TYR HA H 4.631 0.002 . 2 302 1 TYR HB2 H 3.123 0.000 . 3 302 1 TYR HB3 H 2.915 0.002 . 4 302 1 TYR HD1 H 7.139 0.006 . 5 302 1 TYR HD2 H 7.139 0.006 . 6 302 1 TYR C C 175.467 0.000 . 7 302 1 TYR CA C 357.681 0.016 . 8 302 1 TYR CB C 338.686 0.034 . 9 303 2 ASP H H 8.132 0.007 . 10 303 2 ASP HA H 4.567 0.003 . 11 303 2 ASP HB2 H 2.615 0.005 . 12 303 2 ASP HB3 H 2.615 0.005 . 13 303 2 ASP C C 175.543 0.000 . 14 303 2 ASP CA C 354.531 0.027 . 15 303 2 ASP CB C 341.273 0.000 . 16 303 2 ASP N N 421.487 0.032 . 17 304 3 LYS H H 7.843 0.010 . 18 304 3 LYS HA H 4.632 0.002 . 19 304 3 LYS HB2 H 1.688 0.004 . 20 304 3 LYS HB3 H 1.814 0.003 . 21 304 3 LYS HG2 H 1.407 0.004 . 22 304 3 LYS HG3 H 1.407 0.004 . 23 304 3 LYS HE2 H 2.967 0.000 . 24 304 3 LYS HE3 H 2.967 0.000 . 25 304 3 LYS CA C 353.984 0.010 . 26 304 3 LYS CB C 332.988 0.028 . 27 304 3 LYS CG C 324.616 0.059 . 28 304 3 LYS CE C 342.313 0.000 . 29 304 3 LYS N N 421.437 0.049 . 30 305 4 PRO HA H 4.463 0.001 . 31 305 4 PRO HB2 H 1.907 0.005 . 32 305 4 PRO HB3 H 2.291 0.002 . 33 305 4 PRO HG2 H 2.011 0.002 . 34 305 4 PRO HG3 H 2.039 0.011 . 35 305 4 PRO HD2 H 3.768 0.009 . 36 305 4 PRO HD3 H 3.630 0.011 . 37 305 4 PRO C C 176.386 0.000 . 38 305 4 PRO CA C 363.087 0.051 . 39 305 4 PRO CB C 332.146 0.029 . 40 305 4 PRO CG C 327.402 0.025 . 41 305 4 PRO CD C 350.648 0.050 . 42 306 5 ALA H H 8.286 0.013 . 43 306 5 ALA HA H 4.684 0.001 . 44 306 5 ALA HB H 1.234 0.013 . 45 306 5 ALA CA C 350.079 0.045 . 46 306 5 ALA CB C 318.868 0.055 . 47 306 5 ALA N N 424.918 0.080 . 48 307 6 PRO HA H 4.331 0.007 . 49 307 6 PRO HB2 H 1.737 0.007 . 50 307 6 PRO HB3 H 2.085 0.009 . 51 307 6 PRO HG2 H 1.641 0.004 . 52 307 6 PRO HG3 H 1.379 0.008 . 53 307 6 PRO HD2 H 3.288 0.009 . 54 307 6 PRO HD3 H 3.785 0.011 . 55 307 6 PRO C C 176.320 0.000 . 56 307 6 PRO CA C 362.665 0.066 . 57 307 6 PRO CB C 331.831 0.063 . 58 307 6 PRO CG C 327.195 0.017 . 59 307 6 PRO CD C 350.145 0.051 . 60 308 7 GLU H H 8.361 0.013 . 61 308 7 GLU HA H 4.346 0.011 . 62 308 7 GLU HB2 H 1.715 0.003 . 63 308 7 GLU HB3 H 1.896 0.004 . 64 308 7 GLU HG2 H 2.151 0.014 . 65 308 7 GLU HG3 H 2.175 0.019 . 66 308 7 GLU C C 176.511 0.000 . 67 308 7 GLU CA C 356.365 0.041 . 68 308 7 GLU CB C 330.834 0.044 . 69 308 7 GLU CG C 336.324 0.038 . 70 308 7 GLU N N 422.043 0.029 . 71 309 8 ASN H H 8.739 0.018 . 72 309 8 ASN HA H 5.325 0.006 . 73 309 8 ASN HB2 H 2.787 0.016 . 74 309 8 ASN HB3 H 2.787 0.016 . 75 309 8 ASN C C 177.246 0.000 . 76 309 8 ASN CA C 352.277 0.070 . 77 309 8 ASN CB C 342.798 0.008 . 78 309 8 ASN N N 415.308 0.044 . 79 310 9 ARG H H 9.857 0.018 . 80 310 9 ARG HA H 3.644 0.005 . 81 310 9 ARG HB2 H 0.351 0.000 . 82 310 9 ARG HB3 H 0.221 0.016 . 83 310 9 ARG HG2 H -0.080 0.000 . 84 310 9 ARG HG3 H -0.405 0.000 . 85 310 9 ARG HD2 H 1.992 0.007 . 86 310 9 ARG HD3 H 1.026 0.016 . 87 310 9 ARG C C 175.728 0.000 . 88 310 9 ARG CA C 358.124 0.075 . 89 310 9 ARG CD C 342.623 0.026 . 90 310 9 ARG N N 419.972 0.040 . 91 311 10 PHE H H 7.471 0.007 . 92 311 10 PHE HA H 4.993 0.011 . 93 311 10 PHE HB2 H 3.023 0.019 . 94 311 10 PHE HB3 H 3.398 0.007 . 95 311 10 PHE HD1 H 7.036 0.012 . 96 311 10 PHE HD2 H 7.036 0.012 . 97 311 10 PHE HE1 H 7.160 0.004 . 98 311 10 PHE HE2 H 7.160 0.004 . 99 311 10 PHE HZ H 7.215 0.003 . 100 311 10 PHE C C 173.948 0.000 . 101 311 10 PHE CA C 356.346 0.059 . 102 311 10 PHE CB C 341.700 0.040 . 103 311 10 PHE CD1 C 131.485 0.032 . 104 311 10 PHE CD2 C 131.485 0.032 . 105 311 10 PHE CE1 C 131.738 0.041 . 106 311 10 PHE CE2 C 131.738 0.041 . 107 311 10 PHE N N 417.477 0.050 . 108 312 11 ALA H H 7.867 0.009 . 109 312 11 ALA HA H 4.233 0.008 . 110 312 11 ALA HB H 1.488 0.005 . 111 312 11 ALA C C 176.616 0.000 . 112 312 11 ALA CA C 353.052 0.058 . 113 312 11 ALA CB C 316.774 0.029 . 114 312 11 ALA N N 422.649 0.028 . 115 313 12 ILE H H 8.108 0.009 . 116 313 12 ILE HA H 3.977 0.008 . 117 313 12 ILE HB H 1.320 0.008 . 118 313 12 ILE HG12 H 1.623 0.003 . 119 313 12 ILE HG13 H 0.924 0.006 . 120 313 12 ILE HG2 H 0.780 0.008 . 121 313 12 ILE HD1 H 0.633 0.007 . 122 313 12 ILE C C 177.029 0.000 . 123 313 12 ILE CA C 362.184 0.062 . 124 313 12 ILE CB C 339.785 0.036 . 125 313 12 ILE CG1 C 329.288 0.053 . 126 313 12 ILE CG2 C 317.526 0.058 . 127 313 12 ILE CD1 C 314.600 0.062 . 128 313 12 ILE N N 419.567 0.062 . 129 314 13 MET H H 8.452 0.012 . 130 314 13 MET HB2 H 2.030 0.012 . 131 314 13 MET HB3 H 1.946 0.010 . 132 314 13 MET HG2 H 2.611 0.015 . 133 314 13 MET HG3 H 2.834 0.009 . 134 314 13 MET HE H 2.122 0.005 . 135 314 13 MET CB C 332.173 0.072 . 136 314 13 MET CG C 332.686 0.084 . 137 314 13 MET CE C 317.645 0.039 . 138 314 13 MET N N 428.252 0.084 . 139 315 14 PRO HA H 4.144 0.008 . 140 315 14 PRO HB2 H 2.057 0.005 . 141 315 14 PRO HB3 H 1.906 0.007 . 142 315 14 PRO HG2 H 1.937 0.017 . 143 315 14 PRO HG3 H 1.758 0.022 . 144 315 14 PRO HD2 H 3.769 0.006 . 145 315 14 PRO HD3 H 3.602 0.009 . 146 315 14 PRO C C 178.222 0.000 . 147 315 14 PRO CA C 362.816 0.031 . 148 315 14 PRO CB C 333.586 0.069 . 149 315 14 PRO CG C 327.324 0.049 . 150 316 15 GLY H H 8.948 0.009 . 151 316 15 GLY HA2 H 4.105 0.000 . 152 316 15 GLY HA3 H 4.146 0.000 . 153 316 15 GLY C C 176.107 0.000 . 154 316 15 GLY N N 409.109 0.040 . 155 317 16 SER H H 8.686 0.012 . 156 317 16 SER HA H 4.266 0.006 . 157 317 16 SER HB2 H 4.017 0.004 . 158 317 16 SER HB3 H 4.017 0.004 . 159 317 16 SER C C 176.058 0.000 . 160 317 16 SER CA C 361.278 0.075 . 161 317 16 SER CB C 363.618 0.056 . 162 317 16 SER N N 416.964 0.050 . 163 318 17 ARG H H 8.933 0.009 . 164 318 17 ARG HA H 4.402 0.006 . 165 318 17 ARG HB2 H 1.999 0.004 . 166 318 17 ARG HB3 H 1.763 0.010 . 167 318 17 ARG HG2 H 1.711 0.003 . 168 318 17 ARG HG3 H 1.749 0.004 . 169 318 17 ARG HD2 H 3.165 0.003 . 170 318 17 ARG HD3 H 3.214 0.004 . 171 318 17 ARG C C 176.651 0.000 . 172 318 17 ARG CA C 355.450 0.008 . 173 318 17 ARG CB C 329.120 0.057 . 174 318 17 ARG CG C 327.430 0.021 . 175 318 17 ARG CD C 342.642 0.023 . 176 318 17 ARG N N 418.302 0.053 . 177 319 18 TRP H H 7.611 0.007 . 178 319 18 TRP HA H 5.289 0.036 . 179 319 18 TRP HB2 H 3.407 0.012 . 180 319 18 TRP HB3 H 2.801 0.031 . 181 319 18 TRP HD1 H 8.000 0.003 . 182 319 18 TRP HE1 H 10.341 0.000 . 183 319 18 TRP HE3 H 7.496 0.007 . 184 319 18 TRP HZ2 H 6.721 0.012 . 185 319 18 TRP HZ3 H 7.120 0.008 . 186 319 18 TRP HH2 H 7.051 0.007 . 187 319 18 TRP C C 175.985 0.000 . 188 319 18 TRP CA C 357.804 0.051 . 189 319 18 TRP CB C 328.163 0.077 . 190 319 18 TRP CD1 C 127.054 0.054 . 191 319 18 TRP CE3 C 121.036 0.032 . 192 319 18 TRP CZ2 C 114.109 0.037 . 193 319 18 TRP CZ3 C 123.195 0.082 . 194 319 18 TRP CH2 C 125.550 0.032 . 195 319 18 TRP N N 419.286 0.058 . 196 319 18 TRP NE1 N 435.960 0.000 . 197 320 19 ASP H H 7.560 0.009 . 198 320 19 ASP HA H 4.281 0.003 . 199 320 19 ASP HB2 H 2.883 0.003 . 200 320 19 ASP HB3 H 2.559 0.005 . 201 320 19 ASP CA C 353.538 0.040 . 202 320 19 ASP CB C 340.189 0.029 . 203 320 19 ASP N N 428.093 0.067 . 204 321 20 GLY H H 4.577 0.008 . 205 321 20 GLY HA2 H 0.596 0.017 . 206 321 20 GLY HA3 H 3.148 0.010 . 207 321 20 GLY CA C 344.168 0.025 . 208 322 21 VAL H H 6.833 0.004 . 209 322 21 VAL HA H 3.849 0.009 . 210 322 21 VAL HB H 2.139 0.001 . 211 322 21 VAL HG1 H 0.632 0.004 . 212 322 21 VAL HG2 H 0.837 0.004 . 213 322 21 VAL C C 174.900 0.000 . 214 322 21 VAL CA C 362.057 0.062 . 215 322 21 VAL CB C 331.747 0.012 . 216 322 21 VAL CG1 C 321.185 0.037 . 217 322 21 VAL CG2 C 320.420 0.060 . 218 322 21 VAL N N 422.053 0.052 . 219 323 22 HIS H H 8.725 0.009 . 220 323 22 HIS HA H 5.351 0.003 . 221 323 22 HIS HB2 H 3.349 0.010 . 222 323 22 HIS HB3 H 3.230 0.007 . 223 323 22 HIS HD2 H 7.345 0.014 . 224 323 22 HIS HE1 H 8.691 0.005 . 225 323 22 HIS CA C 355.084 0.022 . 226 323 22 HIS CB C 329.046 0.065 . 227 323 22 HIS CD2 C 121.252 0.021 . 228 323 22 HIS CE1 C 137.638 0.066 . 229 323 22 HIS N N 427.146 0.084 . 230 324 23 ARG H H 10.703 0.015 . 231 324 23 ARG HA H 4.028 0.005 . 232 324 23 ARG HB2 H 1.571 0.000 . 233 324 23 ARG HB3 H 0.013 0.000 . 234 324 23 ARG HG2 H 1.225 0.017 . 235 324 23 ARG HG3 H 1.848 0.008 . 236 324 23 ARG C C 172.956 0.000 . 237 324 23 ARG CA C 354.964 0.066 . 238 324 23 ARG CG C 328.290 0.007 . 239 324 23 ARG N N 433.808 0.084 . 240 325 24 SER H H 7.738 0.013 . 241 325 24 SER HA H 4.384 0.001 . 242 325 24 SER HB2 H 4.051 0.009 . 243 325 24 SER HB3 H 3.165 0.015 . 244 325 24 SER C C 173.472 0.000 . 245 325 24 SER CA C 356.122 0.044 . 246 325 24 SER CB C 365.087 0.068 . 247 325 24 SER N N 415.692 0.049 . 248 326 25 ASN H H 9.462 0.009 . 249 326 25 ASN HA H 4.860 0.008 . 250 326 25 ASN HB2 H 3.521 0.007 . 251 326 25 ASN HB3 H 2.605 0.009 . 252 326 25 ASN C C 176.493 0.000 . 253 326 25 ASN CA C 353.834 0.064 . 254 326 25 ASN CB C 338.383 0.076 . 255 326 25 ASN N N 426.314 0.062 . 256 327 26 GLY H H 9.424 0.009 . 257 327 26 GLY HA2 H 4.621 0.001 . 258 327 26 GLY HA3 H 3.894 0.008 . 259 327 26 GLY C C 176.069 0.000 . 260 327 26 GLY CA C 344.994 0.048 . 261 327 26 GLY N N 408.559 0.049 . 262 328 27 PHE H H 8.755 0.010 . 263 328 27 PHE HA H 3.826 0.007 . 264 328 27 PHE HB2 H 3.580 0.012 . 265 328 27 PHE HB3 H 2.687 0.014 . 266 328 27 PHE HD1 H 7.186 0.017 . 267 328 27 PHE HD2 H 7.186 0.017 . 268 328 27 PHE C C 178.329 0.000 . 269 328 27 PHE CA C 363.618 0.061 . 270 328 27 PHE CB C 339.826 0.067 . 271 328 27 PHE CD1 C 132.589 0.053 . 272 328 27 PHE CD2 C 132.589 0.053 . 273 328 27 PHE N N 422.843 0.110 . 274 329 28 GLU H H 8.652 0.010 . 275 329 28 GLU HA H 4.016 0.007 . 276 329 28 GLU HB2 H 2.762 0.007 . 277 329 28 GLU HB3 H 2.226 0.002 . 278 329 28 GLU C C 179.236 0.000 . 279 329 28 GLU CA C 360.826 0.060 . 280 329 28 GLU CB C 329.690 0.042 . 281 329 28 GLU N N 421.565 0.049 . 282 330 29 GLU H H 8.426 0.013 . 283 330 29 GLU HA H 4.260 0.005 . 284 330 29 GLU HB2 H 2.197 0.011 . 285 330 29 GLU HB3 H 2.152 0.007 . 286 330 29 GLU HG2 H 2.424 0.010 . 287 330 29 GLU HG3 H 2.472 0.006 . 288 330 29 GLU C C 180.118 0.000 . 289 330 29 GLU CA C 359.963 0.068 . 290 330 29 GLU CB C 329.899 0.067 . 291 330 29 GLU CG C 337.230 0.033 . 292 330 29 GLU N N 416.359 0.036 . 293 331 30 LYS H H 7.782 0.010 . 294 331 30 LYS HA H 4.045 0.003 . 295 331 30 LYS HB2 H 1.766 0.005 . 296 331 30 LYS HB3 H 1.676 0.004 . 297 331 30 LYS HG2 H 1.307 0.005 . 298 331 30 LYS HG3 H 1.502 0.006 . 299 331 30 LYS HD2 H 1.556 0.007 . 300 331 30 LYS HD3 H 1.607 0.002 . 301 331 30 LYS HE2 H 2.915 0.005 . 302 331 30 LYS HE3 H 2.915 0.005 . 303 331 30 LYS C C 178.497 0.000 . 304 331 30 LYS CA C 359.222 0.081 . 305 331 30 LYS CB C 332.041 0.058 . 306 331 30 LYS CG C 325.487 0.065 . 307 331 30 LYS CD C 329.284 0.062 . 308 331 30 LYS CE C 342.334 0.081 . 309 331 30 LYS N N 420.458 0.041 . 310 332 31 TRP H H 8.516 0.012 . 311 332 31 TRP HA H 3.749 0.009 . 312 332 31 TRP HB2 H 3.437 0.008 . 313 332 31 TRP HB3 H 2.755 0.012 . 314 332 31 TRP HD1 H 6.776 0.006 . 315 332 31 TRP HE1 H 9.903 0.012 . 316 332 31 TRP HE3 H 6.622 0.006 . 317 332 31 TRP HZ2 H 7.271 0.007 . 318 332 31 TRP HZ3 H 6.639 0.006 . 319 332 31 TRP HH2 H 7.039 0.011 . 320 332 31 TRP C C 179.408 0.000 . 321 332 31 TRP CA C 362.099 0.094 . 322 332 31 TRP CB C 328.795 0.053 . 323 332 31 TRP CD1 C 126.342 0.022 . 324 332 31 TRP CE3 C 120.704 0.073 . 325 332 31 TRP CZ2 C 114.225 0.034 . 326 332 31 TRP CZ3 C 122.082 0.025 . 327 332 31 TRP CH2 C 124.464 0.046 . 328 332 31 TRP N N 423.160 0.070 . 329 332 31 TRP NE1 N 428.542 0.096 . 330 333 32 PHE H H 8.493 0.011 . 331 333 32 PHE HA H 4.119 0.007 . 332 333 32 PHE HB2 H 3.239 0.008 . 333 333 32 PHE HB3 H 3.087 0.010 . 334 333 32 PHE HD1 H 7.557 0.006 . 335 333 32 PHE HD2 H 7.557 0.006 . 336 333 32 PHE HE1 H 7.316 0.005 . 337 333 32 PHE HE2 H 7.316 0.005 . 338 333 32 PHE HZ H 6.871 0.004 . 339 333 32 PHE C C 178.327 0.000 . 340 333 32 PHE CA C 362.090 0.077 . 341 333 32 PHE CB C 339.305 0.053 . 342 333 32 PHE CD1 C 132.403 0.019 . 343 333 32 PHE CD2 C 132.403 0.019 . 344 333 32 PHE CE1 C 131.264 0.048 . 345 333 32 PHE CE2 C 131.264 0.048 . 346 333 32 PHE CZ C 128.948 0.039 . 347 333 32 PHE N N 417.427 0.063 . 348 334 33 ALA H H 7.870 0.010 . 349 334 33 ALA HA H 4.205 0.007 . 350 334 33 ALA HB H 1.516 0.005 . 351 334 33 ALA C C 179.696 0.000 . 352 334 33 ALA CA C 354.698 0.055 . 353 334 33 ALA CB C 318.310 0.035 . 354 334 33 ALA N N 421.894 0.052 . 355 335 34 LYS H H 7.705 0.015 . 356 335 34 LYS HA H 4.094 0.011 . 357 335 34 LYS HB2 H 1.687 0.005 . 358 335 34 LYS HB3 H 1.687 0.005 . 359 335 34 LYS HG2 H 1.341 0.004 . 360 335 34 LYS HG3 H 1.341 0.004 . 361 335 34 LYS HD2 H 1.526 0.004 . 362 335 34 LYS HD3 H 1.526 0.004 . 363 335 34 LYS HE2 H 2.826 0.004 . 364 335 34 LYS HE3 H 2.826 0.004 . 365 335 34 LYS C C 178.022 0.000 . 366 335 34 LYS CA C 357.508 0.056 . 367 335 34 LYS CB C 331.926 0.032 . 368 335 34 LYS CG C 324.563 0.050 . 369 335 34 LYS CD C 328.700 0.018 . 370 335 34 LYS CE C 342.085 0.042 . 371 335 34 LYS N N 417.951 0.043 . 372 336 35 GLN H H 7.587 0.006 . 373 336 35 GLN HA H 3.882 0.008 . 374 336 35 GLN HB2 H 1.689 0.007 . 375 336 35 GLN HB3 H 1.934 0.004 . 376 336 35 GLN HG2 H 1.760 0.006 . 377 336 35 GLN HG3 H 1.874 0.004 . 378 336 35 GLN HE21 H 6.421 0.000 . 379 336 35 GLN HE22 H 6.623 0.009 . 380 336 35 GLN C C 176.868 0.000 . 381 336 35 GLN CA C 356.830 0.082 . 382 336 35 GLN CB C 328.286 0.063 . 383 336 35 GLN CG C 333.032 0.072 . 384 336 35 GLN N N 418.059 0.058 . 385 336 35 GLN NE2 N 412.160 0.005 . 386 337 36 ASN H H 7.889 0.009 . 387 337 36 ASN HA H 4.644 0.000 . 388 337 36 ASN HB2 H 2.850 0.005 . 389 337 36 ASN HB3 H 2.734 0.004 . 390 337 36 ASN HD21 H 6.873 0.004 . 391 337 36 ASN HD22 H 7.534 0.004 . 392 337 36 ASN C C 175.548 0.000 . 393 337 36 ASN CA C 354.022 0.013 . 394 337 36 ASN CB C 339.178 0.070 . 395 337 36 ASN N N 416.922 0.024 . 396 337 36 ASN ND2 N 412.795 0.004 . 397 338 37 GLU H H 7.808 0.015 . 398 338 37 GLU HA H 4.233 0.005 . 399 338 37 GLU HB2 H 2.071 0.016 . 400 338 37 GLU HB3 H 2.014 0.012 . 401 338 37 GLU HG2 H 2.313 0.009 . 402 338 37 GLU HG3 H 2.225 0.008 . 403 338 37 GLU C C 176.821 0.000 . 404 338 37 GLU CA C 357.358 0.072 . 405 338 37 GLU CB C 330.222 0.049 . 406 338 37 GLU CG C 336.386 0.060 . 407 338 37 GLU N N 420.249 0.064 . 408 339 38 ILE H H 7.882 0.009 . 409 339 38 ILE HA H 4.132 0.021 . 410 339 38 ILE HB H 1.882 0.006 . 411 339 38 ILE HG12 H 1.469 0.005 . 412 339 38 ILE HG13 H 1.184 0.006 . 413 339 38 ILE HG2 H 0.901 0.005 . 414 339 38 ILE HD1 H 0.844 0.015 . 415 339 38 ILE C C 176.288 0.000 . 416 339 38 ILE CA C 361.770 0.039 . 417 339 38 ILE CB C 338.695 0.077 . 418 339 38 ILE CG1 C 327.467 0.062 . 419 339 38 ILE CG2 C 317.615 0.057 . 420 339 38 ILE CD1 C 313.121 0.031 . 421 339 38 ILE N N 419.947 0.044 . 422 340 39 ASN H H 8.290 0.021 . 423 340 39 ASN HA H 4.761 0.004 . 424 340 39 ASN HB2 H 2.845 0.004 . 425 340 39 ASN HB3 H 2.744 0.003 . 426 340 39 ASN C C 174.943 0.000 . 427 340 39 ASN CA C 353.480 0.056 . 428 340 39 ASN CB C 339.588 0.161 . 429 340 39 ASN N N 421.974 0.085 . 430 341 40 GLU H H 8.177 0.013 . 431 341 40 GLU HA H 4.314 0.005 . 432 341 40 GLU HB2 H 2.098 0.006 . 433 341 40 GLU HB3 H 1.953 0.004 . 434 341 40 GLU HG2 H 2.257 0.009 . 435 341 40 GLU HG3 H 2.257 0.009 . 436 341 40 GLU C C 175.367 0.000 . 437 341 40 GLU CA C 356.784 0.029 . 438 341 40 GLU CB C 330.166 0.000 . 439 341 40 GLU N N 421.836 0.052 . 440 342 41 LYS H H 7.866 0.025 . 441 342 41 LYS HA H 4.321 0.000 . 442 342 41 LYS CA C 356.877 0.000 . 443 342 41 LYS N N 427.245 0.036 . stop_ save_