data_25443 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Snu17p-Pml1p structure intermediate during RES complex assembly ; _BMRB_accession_number 25443 _BMRB_flat_file_name bmr25443.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 Pml1p(22-42)' 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" 782 "13C chemical shifts" 572 "15N chemical shifts" 135 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' 25442 'Heterodimeric complex composed of Snu17p/Ist3p(25-138) and Bud13p(215 255)' 2MY2 'Heterodimeric complex composed of Snu17p/Ist3p(25-138) and Bud13p(215 255)' stop_ _Original_release_date 2015-08-10 save_ ############################# # Citation for this entry # ############################# save_The_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 Pml1p(22-42)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Snu17p $Snu17p Pml1p $Pml1p 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_Snu17p _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_author_seq_code _Residue_label 1 1 GLY 2 2 ALA 3 3 MET 4 4 GLY 5 5 ASN 6 6 GLU 7 7 TYR 8 8 LYS 9 9 ASP 10 10 ASN 11 11 ALA 12 12 TYR 13 13 ILE 14 14 TYR 15 15 ILE 16 16 GLY 17 17 ASN 18 18 LEU 19 19 ASN 20 20 ARG 21 21 GLU 22 22 LEU 23 23 THR 24 24 GLU 25 25 GLY 26 26 ASP 27 27 ILE 28 28 LEU 29 29 THR 30 30 VAL 31 31 PHE 32 32 SER 33 33 GLU 34 34 TYR 35 35 GLY 36 36 VAL 37 37 PRO 38 38 VAL 39 39 ASP 40 40 VAL 41 41 ILE 42 42 LEU 43 43 SER 44 44 ARG 45 45 ASP 46 46 GLU 47 47 ASN 48 48 THR 49 49 GLY 50 50 GLU 51 51 SER 52 52 GLN 53 53 GLY 54 54 PHE 55 55 ALA 56 56 TYR 57 57 LEU 58 58 LYS 59 59 TYR 60 60 GLU 61 61 ASP 62 62 GLN 63 63 ARG 64 64 SER 65 65 THR 66 66 ILE 67 67 LEU 68 68 ALA 69 69 VAL 70 70 ASP 71 71 ASN 72 72 LEU 73 73 ASN 74 74 GLY 75 75 PHE 76 76 LYS 77 77 ILE 78 78 GLY 79 79 GLY 80 80 ARG 81 81 ALA 82 82 LEU 83 83 LYS 84 84 ILE 85 85 ASP 86 86 HIS 87 87 THR 88 88 PHE 89 89 TYR 90 90 ARG 91 91 PRO 92 92 LYS 93 93 ARG 94 94 SER 95 95 LEU 96 96 GLN 97 97 LYS 98 98 TYR 99 99 TYR 100 100 GLU 101 101 ALA 102 102 VAL 103 103 LYS 104 104 GLU 105 105 GLU 106 106 LEU 107 107 ASP 108 108 ARG 109 109 ASP 110 110 ILE 111 111 VAL 112 112 SER 113 113 LYS 114 114 ASN 115 115 ASN 116 116 ALA 117 117 GLU 118 118 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 25442 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_Pml1p _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Pml1p _Molecular_mass 2514.800 _Mol_thiol_state 'not present' _Details . _Residue_count 23 _Mol_residue_sequence ; GSKSQYIDIMPDFSPSGLLE LES ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 200 GLY 2 201 SER 3 202 LYS 4 203 SER 5 204 GLN 6 205 TYR 7 206 ILE 8 207 ASP 9 208 ILE 10 209 MET 11 210 PRO 12 211 ASP 13 212 PHE 14 213 SER 15 214 PRO 16 215 SER 17 216 GLY 18 217 LEU 19 218 LEU 20 219 GLU 21 220 LEU 22 221 GLU 23 222 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $Snu17p "Baker's yeast" 559292 Eukaryota Fungi Saccharomyces cerevisiae 'ATCC 204508 / S288c' IST3 $Pml1p "Baker's yeast" 559292 Eukaryota Fungi Saccharomyces cerevisiae 'ATCC 204508 / S288c' PML1 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 $Snu17p 'recombinant technology' . Escherichia coli BL21(DE3) pETM-11 $Pml1p 'recombinant technology' . Escherichia coli BL21(DE3) 'modified pET-28b with TEV cleavage site' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Snu17p_13C15N _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' $Snu17p . mM 0.8 1 '[U-13C; U-15N]' $Pml1p . mM 1.2 1.5 'natural abundance' 'sodium azide' 1 mM . . 'natural abundance' D2O 10 % . . 'natural abundance' H2O 90 % . . 'natural abundance' stop_ save_ save_Pml1p_13C15N _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' $Snu17p . mM 1 1.2 'natural abundance' $Pml1p . mM 0.8 1 '[U-13C; U-15N]' 'sodium azide' 1 mM . . 'natural abundance' D2O 10 % . . 'natural abundance' H2O 90 % . . '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 'H2O 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 $Snu17p_13C15N save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Pml1p_13C15N save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Snu17p_13C15N save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Pml1p_13C15N save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Snu17p_13C15N save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Pml1p_13C15N save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Snu17p_13C15N save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Pml1p_13C15N save_ save_2D_1H-13C_HSQC_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $Snu17p_13C15N save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $Snu17p_13C15N save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $Pml1p_13C15N save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $Pml1p_13C15N save_ save_3D_HNCO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $Snu17p_13C15N save_ save_3D_HNCA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $Snu17p_13C15N save_ save_3D_HNCA_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $Pml1p_13C15N save_ save_3D_HN(CO)CA_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $Snu17p_13C15N save_ save_3D_HN(CO)CA_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $Pml1p_13C15N save_ save_3D_HCCH-TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $Snu17p_13C15N save_ save_3D_1H-15N_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $Snu17p_13C15N save_ save_3D_1H-15N_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $Pml1p_13C15N save_ save_HBCBCGCDHD_21 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDHD _Sample_label $Snu17p_13C15N save_ ####################### # Sample conditions # ####################### save_Standard_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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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 aromatic' '3D 1H-13C NOESY aliphatic' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D 1H-15N NOESY' HBCBCGCDHD stop_ loop_ _Sample_label $Snu17p_13C15N $Pml1p_13C15N stop_ _Sample_conditions_label $Standard_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Snu17p _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 2 2 ALA HA H 4.286 0.002 1 2 2 2 ALA HB H 1.322 0.001 2 3 2 2 ALA C C 177.853 0.000 1 4 2 2 ALA CA C 52.661 0.028 1 5 2 2 ALA CB C 19.308 0.008 1 6 3 3 MET H H 8.530 0.015 1 7 3 3 MET HA H 4.435 0.001 1 8 3 3 MET HB2 H 1.956 0.001 2 9 3 3 MET HB3 H 2.030 0.001 2 10 3 3 MET HG2 H 2.537 0.001 2 11 3 3 MET HG3 H 2.466 0.001 2 12 3 3 MET HE H 1.995 0.001 2 13 3 3 MET C C 176.731 0.000 1 14 3 3 MET CA C 55.503 0.032 1 15 3 3 MET CB C 32.795 0.000 1 16 3 3 MET CG C 31.859 0.000 1 17 3 3 MET CE C 16.836 0.000 1 18 3 3 MET N N 119.404 0.055 1 19 4 4 GLY H H 8.414 0.016 1 20 4 4 GLY HA2 H 3.949 0.000 2 21 4 4 GLY HA3 H 3.908 0.001 2 22 4 4 GLY C C 174.057 0.000 1 23 4 4 GLY CA C 45.363 0.035 1 24 4 4 GLY N N 109.968 0.055 1 25 5 5 ASN H H 8.326 0.014 1 26 5 5 ASN HA H 4.606 0.003 1 27 5 5 ASN HB2 H 2.686 0.014 2 28 5 5 ASN HB3 H 2.653 0.001 2 29 5 5 ASN C C 175.443 0.000 1 30 5 5 ASN CA C 53.530 0.032 1 31 5 5 ASN CB C 38.876 0.023 1 32 5 5 ASN N N 118.659 0.045 1 33 6 6 GLU H H 8.633 0.011 1 34 6 6 GLU HA H 4.097 0.004 1 35 6 6 GLU HB2 H 1.768 0.002 2 36 6 6 GLU HB3 H 1.831 0.001 2 37 6 6 GLU HG2 H 2.022 0.003 2 38 6 6 GLU HG3 H 2.089 0.005 2 39 6 6 GLU C C 176.261 0.000 1 40 6 6 GLU CA C 57.171 0.046 1 41 6 6 GLU CB C 29.715 0.052 1 42 6 6 GLU CG C 36.193 0.037 1 43 6 6 GLU N N 120.909 0.048 1 44 7 7 TYR H H 8.069 0.012 1 45 7 7 TYR HA H 4.440 0.004 1 46 7 7 TYR HB2 H 2.849 0.004 2 47 7 7 TYR HB3 H 2.990 0.005 2 48 7 7 TYR HD1 H 6.992 0.001 3 49 7 7 TYR HD2 H 6.992 0.001 3 50 7 7 TYR HE1 H 6.721 0.001 3 51 7 7 TYR HE2 H 6.721 0.001 3 52 7 7 TYR C C 175.789 0.000 1 53 7 7 TYR CA C 58.061 0.048 1 54 7 7 TYR CB C 38.193 0.024 1 55 7 7 TYR CD1 C 133.019 0.017 3 56 7 7 TYR CD2 C 133.019 0.017 3 57 7 7 TYR CE1 C 118.158 0.017 3 58 7 7 TYR CE2 C 118.158 0.017 3 59 7 7 TYR N N 120.283 0.055 1 60 8 8 LYS H H 7.868 0.009 1 61 8 8 LYS HA H 4.107 0.003 1 62 8 8 LYS HB2 H 1.674 0.002 2 63 8 8 LYS HB3 H 1.619 0.003 2 64 8 8 LYS HG2 H 1.248 0.004 2 65 8 8 LYS HG3 H 1.192 0.004 2 66 8 8 LYS HD2 H 1.499 0.006 2 67 8 8 LYS HD3 H 1.499 0.006 2 68 8 8 LYS HE2 H 2.836 0.006 2 69 8 8 LYS HE3 H 2.836 0.006 2 70 8 8 LYS C C 175.970 0.000 1 71 8 8 LYS CA C 56.550 0.050 1 72 8 8 LYS CB C 33.141 0.022 1 73 8 8 LYS CG C 24.588 0.026 1 74 8 8 LYS CD C 29.026 0.015 1 75 8 8 LYS N N 121.780 0.072 1 76 9 9 ASP H H 8.164 0.011 1 77 9 9 ASP HA H 4.577 0.003 1 78 9 9 ASP HB2 H 2.759 0.003 2 79 9 9 ASP HB3 H 2.606 0.002 2 80 9 9 ASP C C 175.979 0.000 1 81 9 9 ASP CA C 54.608 0.023 1 82 9 9 ASP CB C 41.455 0.071 1 83 9 9 ASP N N 119.825 0.060 1 84 10 10 ASN H H 8.284 0.016 1 85 10 10 ASN HA H 4.935 0.003 1 86 10 10 ASN HB2 H 2.888 0.008 2 87 10 10 ASN HB3 H 2.888 0.008 2 88 10 10 ASN HD21 H 6.892 0.000 2 89 10 10 ASN HD22 H 7.423 0.000 2 90 10 10 ASN C C 174.654 0.000 1 91 10 10 ASN CA C 52.792 0.048 1 92 10 10 ASN CB C 38.554 0.029 1 93 10 10 ASN N N 119.410 0.127 1 94 11 11 ALA H H 8.260 0.035 1 95 11 11 ALA HA H 4.521 0.011 1 96 11 11 ALA HB H 1.467 0.002 2 97 11 11 ALA CA C 53.148 0.053 1 98 11 11 ALA CB C 19.223 0.040 1 99 11 11 ALA N N 122.716 0.191 1 100 12 12 TYR HA H 4.943 0.002 1 101 12 12 TYR HB2 H 2.775 0.001 2 102 12 12 TYR HB3 H 2.703 0.003 2 103 12 12 TYR HD1 H 6.888 0.003 3 104 12 12 TYR HD2 H 6.888 0.003 3 105 12 12 TYR HE1 H 6.366 0.005 3 106 12 12 TYR HE2 H 6.366 0.005 3 107 12 12 TYR C C 177.075 0.000 1 108 12 12 TYR CA C 57.314 0.066 1 109 12 12 TYR CB C 42.614 0.019 1 110 12 12 TYR CD1 C 133.197 0.025 3 111 12 12 TYR CD2 C 133.197 0.025 3 112 12 12 TYR CE1 C 117.746 0.052 3 113 12 12 TYR CE2 C 117.746 0.052 3 114 13 13 ILE H H 9.358 0.013 1 115 13 13 ILE HA H 4.981 0.009 1 116 13 13 ILE HB H 1.612 0.007 1 117 13 13 ILE HG12 H 0.948 0.003 2 118 13 13 ILE HG13 H 1.396 0.001 2 119 13 13 ILE HG2 H 0.711 0.003 2 120 13 13 ILE HD1 H 0.710 0.003 2 121 13 13 ILE C C 174.500 0.000 1 122 13 13 ILE CA C 60.380 0.061 1 123 13 13 ILE CB C 39.792 0.050 1 124 13 13 ILE CG1 C 25.980 0.044 1 125 13 13 ILE CG2 C 18.751 0.034 1 126 13 13 ILE CD1 C 14.659 0.035 1 127 13 13 ILE N N 114.211 0.061 1 128 14 14 TYR H H 9.163 0.022 1 129 14 14 TYR HA H 4.579 0.003 1 130 14 14 TYR HB2 H 2.602 0.005 2 131 14 14 TYR HB3 H 2.679 0.020 2 132 14 14 TYR HD1 H 6.683 0.003 3 133 14 14 TYR HD2 H 6.683 0.003 3 134 14 14 TYR HE1 H 6.311 0.002 3 135 14 14 TYR HE2 H 6.311 0.002 3 136 14 14 TYR C C 173.192 0.000 1 137 14 14 TYR CA C 56.202 0.038 1 138 14 14 TYR CB C 40.163 0.002 1 139 14 14 TYR CD1 C 133.193 0.042 3 140 14 14 TYR CD2 C 133.193 0.042 3 141 14 14 TYR CE1 C 117.486 0.030 3 142 14 14 TYR CE2 C 117.486 0.030 3 143 14 14 TYR N N 124.891 0.090 1 144 15 15 ILE H H 8.569 0.008 1 145 15 15 ILE HA H 4.210 0.005 1 146 15 15 ILE HB H 1.200 0.003 1 147 15 15 ILE HG12 H 1.049 0.003 2 148 15 15 ILE HG13 H 0.393 0.004 2 149 15 15 ILE HG2 H 0.715 0.003 2 150 15 15 ILE HD1 H -0.277 0.002 2 151 15 15 ILE C C 173.823 0.000 1 152 15 15 ILE CA C 59.616 0.064 1 153 15 15 ILE CB C 39.735 0.037 1 154 15 15 ILE CG1 C 26.177 0.018 1 155 15 15 ILE CG2 C 19.798 0.056 1 156 15 15 ILE CD1 C 14.941 0.026 1 157 15 15 ILE N N 127.801 0.047 1 158 16 16 GLY H H 9.354 0.011 1 159 16 16 GLY HA2 H 3.592 0.007 2 160 16 16 GLY HA3 H 4.577 0.000 2 161 16 16 GLY C C 173.159 0.000 1 162 16 16 GLY CA C 43.244 0.072 1 163 16 16 GLY N N 112.441 0.050 1 164 17 17 ASN H H 8.552 0.011 1 165 17 17 ASN HA H 4.347 0.004 1 166 17 17 ASN HB2 H 3.833 0.008 2 167 17 17 ASN HB3 H 2.371 0.006 2 168 17 17 ASN C C 174.834 0.000 1 169 17 17 ASN CA C 53.214 0.065 1 170 17 17 ASN CB C 37.826 0.073 1 171 17 17 ASN N N 114.797 0.045 1 172 18 18 LEU H H 7.743 0.007 1 173 18 18 LEU HA H 3.994 0.005 1 174 18 18 LEU HB2 H 0.976 0.013 2 175 18 18 LEU HB3 H 1.068 0.005 2 176 18 18 LEU HG H 1.182 0.004 1 177 18 18 LEU HD1 H 0.592 0.002 2 178 18 18 LEU HD2 H 0.360 0.003 2 179 18 18 LEU C C 177.948 0.000 1 180 18 18 LEU CA C 53.772 0.041 1 181 18 18 LEU CB C 42.385 0.029 1 182 18 18 LEU CG C 26.246 0.042 1 183 18 18 LEU CD1 C 24.048 0.038 2 184 18 18 LEU CD2 C 26.946 0.065 2 185 18 18 LEU N N 114.526 0.069 1 186 19 19 ASN H H 8.758 0.016 1 187 19 19 ASN HA H 4.302 0.000 1 188 19 19 ASN HB2 H 2.591 0.005 2 189 19 19 ASN HB3 H 2.399 0.001 2 190 19 19 ASN C C 178.040 0.000 1 191 19 19 ASN CA C 54.421 0.055 1 192 19 19 ASN CB C 38.580 0.005 1 193 19 19 ASN N N 122.718 0.040 1 194 20 20 ARG H H 8.997 0.015 1 195 20 20 ARG HA H 3.790 0.005 1 196 20 20 ARG HB2 H 1.745 0.002 2 197 20 20 ARG HB3 H 2.012 0.003 2 198 20 20 ARG HG2 H 1.746 0.005 2 199 20 20 ARG HG3 H 1.408 0.004 2 200 20 20 ARG HD2 H 3.139 0.002 2 201 20 20 ARG HD3 H 3.107 0.003 2 202 20 20 ARG C C 175.566 0.000 1 203 20 20 ARG CA C 58.775 0.020 1 204 20 20 ARG CB C 29.642 0.007 1 205 20 20 ARG CG C 28.105 0.051 1 206 20 20 ARG CD C 42.881 0.060 1 207 20 20 ARG N N 128.821 0.040 1 208 21 21 GLU H H 9.043 0.012 1 209 21 21 GLU HA H 4.214 0.004 1 210 21 21 GLU HB2 H 2.067 0.007 2 211 21 21 GLU HB3 H 1.837 0.004 2 212 21 21 GLU HG2 H 2.168 0.002 2 213 21 21 GLU HG3 H 2.272 0.003 2 214 21 21 GLU C C 177.076 0.000 1 215 21 21 GLU CA C 56.677 0.057 1 216 21 21 GLU CB C 30.451 0.086 1 217 21 21 GLU CG C 37.136 0.072 1 218 21 21 GLU N N 117.438 0.055 1 219 22 22 LEU H H 7.183 0.008 1 220 22 22 LEU HA H 4.491 0.004 1 221 22 22 LEU HB2 H 1.773 0.005 2 222 22 22 LEU HB3 H 1.339 0.005 2 223 22 22 LEU HG H 1.673 0.002 1 224 22 22 LEU HD1 H 0.924 0.003 2 225 22 22 LEU HD2 H 0.794 0.006 2 226 22 22 LEU C C 178.389 0.000 1 227 22 22 LEU CA C 55.496 0.049 1 228 22 22 LEU CB C 42.148 0.049 1 229 22 22 LEU CG C 27.191 0.102 1 230 22 22 LEU CD1 C 27.795 0.048 2 231 22 22 LEU CD2 C 24.062 0.057 2 232 22 22 LEU N N 116.311 0.055 1 233 23 23 THR H H 8.743 0.007 1 234 23 23 THR HA H 4.289 0.004 1 235 23 23 THR HB H 5.187 0.002 1 236 23 23 THR HG2 H 1.171 0.002 2 237 23 23 THR C C 175.229 0.000 1 238 23 23 THR CA C 59.895 0.063 1 239 23 23 THR CB C 71.989 0.069 1 240 23 23 THR CG2 C 21.755 0.048 1 241 23 23 THR N N 113.850 0.058 1 242 24 24 GLU H H 9.641 0.007 1 243 24 24 GLU HA H 3.591 0.011 1 244 24 24 GLU HB2 H 1.272 0.007 2 245 24 24 GLU HB3 H 1.509 0.005 2 246 24 24 GLU HG2 H 2.511 0.009 2 247 24 24 GLU HG3 H 2.059 0.011 2 248 24 24 GLU C C 178.597 0.000 1 249 24 24 GLU CA C 63.490 0.065 1 250 24 24 GLU CB C 27.433 0.000 1 251 24 24 GLU CG C 38.370 0.035 1 252 24 24 GLU N N 119.724 0.067 1 253 25 25 GLY H H 8.423 0.010 1 254 25 25 GLY HA2 H 3.616 0.006 2 255 25 25 GLY HA3 H 3.937 0.001 2 256 25 25 GLY C C 175.425 0.000 1 257 25 25 GLY CA C 47.334 0.054 1 258 25 25 GLY N N 104.430 0.054 1 259 26 26 ASP H H 7.859 0.007 1 260 26 26 ASP HA H 4.530 0.003 1 261 26 26 ASP HB2 H 2.508 0.010 2 262 26 26 ASP HB3 H 3.209 0.007 2 263 26 26 ASP C C 177.878 0.000 1 264 26 26 ASP CA C 57.429 0.055 1 265 26 26 ASP CB C 41.612 0.078 1 266 26 26 ASP N N 123.128 0.063 1 267 27 27 ILE H H 8.055 0.009 1 268 27 27 ILE HA H 3.534 0.013 1 269 27 27 ILE HB H 1.888 0.004 1 270 27 27 ILE HG12 H 0.852 0.007 2 271 27 27 ILE HG13 H 1.631 0.003 2 272 27 27 ILE HG2 H 0.526 0.003 2 273 27 27 ILE HD1 H 0.550 0.005 2 274 27 27 ILE C C 178.225 0.000 1 275 27 27 ILE CA C 65.627 0.035 1 276 27 27 ILE CB C 37.614 0.065 1 277 27 27 ILE CG1 C 28.864 0.058 1 278 27 27 ILE CG2 C 17.896 0.035 1 279 27 27 ILE CD1 C 14.001 0.043 1 280 27 27 ILE N N 118.864 0.050 1 281 28 28 LEU H H 8.423 0.007 1 282 28 28 LEU HA H 3.861 0.004 1 283 28 28 LEU HB2 H 2.079 0.007 2 284 28 28 LEU HB3 H 1.634 0.005 2 285 28 28 LEU HG H 1.841 0.005 1 286 28 28 LEU HD1 H 0.939 0.005 2 287 28 28 LEU HD2 H 0.752 0.003 2 288 28 28 LEU C C 179.884 0.000 1 289 28 28 LEU CA C 58.758 0.045 1 290 28 28 LEU CB C 41.137 0.060 1 291 28 28 LEU CG C 26.943 0.029 1 292 28 28 LEU CD1 C 25.407 0.048 2 293 28 28 LEU CD2 C 23.147 0.029 2 294 28 28 LEU N N 119.416 0.052 1 295 29 29 THR H H 8.552 0.014 1 296 29 29 THR HA H 3.790 0.016 1 297 29 29 THR HB H 4.427 0.008 1 298 29 29 THR HG2 H 1.151 0.008 2 299 29 29 THR C C 176.530 0.000 1 300 29 29 THR CA C 67.322 0.063 1 301 29 29 THR CB C 68.372 0.031 1 302 29 29 THR CG2 C 22.060 0.052 1 303 29 29 THR N N 119.586 0.038 1 304 30 30 VAL H H 7.959 0.010 1 305 30 30 VAL HA H 3.601 0.002 1 306 30 30 VAL HB H 2.071 0.009 1 307 30 30 VAL HG1 H 1.113 0.003 2 308 30 30 VAL HG2 H 0.414 0.004 2 309 30 30 VAL C C 178.670 0.000 1 310 30 30 VAL CA C 66.081 0.069 1 311 30 30 VAL CB C 32.993 0.063 1 312 30 30 VAL CG1 C 23.423 0.056 2 313 30 30 VAL CG2 C 21.368 0.032 2 314 30 30 VAL N N 119.948 0.057 1 315 31 31 PHE H H 8.726 0.013 1 316 31 31 PHE HA H 4.006 0.003 1 317 31 31 PHE HB2 H 3.034 0.002 2 318 31 31 PHE HB3 H 2.846 0.001 2 319 31 31 PHE HD1 H 7.811 0.002 3 320 31 31 PHE HD2 H 7.811 0.002 3 321 31 31 PHE HE1 H 6.898 0.003 3 322 31 31 PHE HE2 H 6.898 0.003 3 323 31 31 PHE HZ H 7.019 0.002 1 324 31 31 PHE C C 180.133 0.000 1 325 31 31 PHE CA C 62.266 0.034 1 326 31 31 PHE CB C 37.711 0.028 1 327 31 31 PHE CD1 C 132.040 0.038 3 328 31 31 PHE CD2 C 132.040 0.038 3 329 31 31 PHE CE1 C 130.313 0.047 3 330 31 31 PHE CE2 C 130.313 0.047 3 331 31 31 PHE CZ C 129.743 0.050 1 332 31 31 PHE N N 113.636 0.055 1 333 32 32 SER H H 8.564 0.008 1 334 32 32 SER HA H 5.107 0.002 1 335 32 32 SER HB2 H 4.126 0.007 2 336 32 32 SER HB3 H 4.126 0.007 2 337 32 32 SER C C 173.450 0.000 1 338 32 32 SER CA C 61.440 0.065 1 339 32 32 SER CB C 62.690 0.074 1 340 32 32 SER N N 119.746 0.081 1 341 33 33 GLU H H 6.733 0.006 1 342 33 33 GLU HA H 3.854 0.003 1 343 33 33 GLU HB2 H 1.582 0.003 2 344 33 33 GLU HB3 H 1.115 0.001 2 345 33 33 GLU HG2 H 1.591 0.003 2 346 33 33 GLU HG3 H 1.805 0.006 2 347 33 33 GLU C C 176.471 0.000 1 348 33 33 GLU CA C 57.997 0.062 1 349 33 33 GLU CB C 29.503 0.034 1 350 33 33 GLU CG C 35.152 0.036 1 351 33 33 GLU N N 118.689 0.082 1 352 34 34 TYR H H 6.662 0.005 1 353 34 34 TYR HA H 4.469 0.001 1 354 34 34 TYR HB2 H 3.346 0.000 2 355 34 34 TYR HB3 H 2.400 0.001 2 356 34 34 TYR HD2 H 6.803 0.002 3 357 34 34 TYR HE2 H 6.447 0.001 3 358 34 34 TYR C C 174.351 0.000 1 359 34 34 TYR CA C 57.940 0.038 1 360 34 34 TYR CB C 39.557 0.029 1 361 34 34 TYR CD2 C 132.197 0.022 3 362 34 34 TYR CE2 C 118.280 0.025 3 363 34 34 TYR N N 111.313 0.068 1 364 35 35 GLY H H 7.302 0.009 1 365 35 35 GLY HA2 H 3.831 0.002 2 366 35 35 GLY HA3 H 3.932 0.006 2 367 35 35 GLY C C 170.709 0.000 1 368 35 35 GLY CA C 45.230 0.029 1 369 35 35 GLY N N 106.055 0.055 1 370 36 36 VAL H H 8.595 0.009 1 371 36 36 VAL HA H 4.492 0.005 1 372 36 36 VAL HB H 2.033 0.001 1 373 36 36 VAL HG1 H 0.818 0.002 0 374 36 36 VAL HG2 H 0.962 0.002 2 375 36 36 VAL CA C 59.912 0.040 1 376 36 36 VAL CB C 33.632 0.019 1 377 36 36 VAL CG1 C 20.580 0.038 2 378 36 36 VAL CG2 C 20.921 0.039 2 379 36 36 VAL N N 121.596 0.054 1 380 37 37 PRO HA H 4.499 0.005 1 381 37 37 PRO HB2 H 1.695 0.006 2 382 37 37 PRO HB3 H 1.594 0.005 2 383 37 37 PRO HG2 H 1.461 0.004 2 384 37 37 PRO HG3 H 2.008 0.003 2 385 37 37 PRO HD2 H 4.605 0.009 2 386 37 37 PRO HD3 H 3.736 0.002 2 387 37 37 PRO C C 176.150 0.000 1 388 37 37 PRO CA C 62.320 0.043 1 389 37 37 PRO CB C 31.945 0.041 1 390 37 37 PRO CG C 28.352 0.035 1 391 37 37 PRO CD C 51.343 0.044 1 392 38 38 VAL H H 9.006 0.013 1 393 38 38 VAL HA H 4.436 0.005 1 394 38 38 VAL HB H 2.190 0.004 1 395 38 38 VAL HG1 H 0.839 0.002 2 396 38 38 VAL HG2 H 0.422 0.002 2 397 38 38 VAL C C 175.124 0.000 1 398 38 38 VAL CA C 60.488 0.041 1 399 38 38 VAL CB C 32.560 0.049 1 400 38 38 VAL CG1 C 21.133 0.058 2 401 38 38 VAL CG2 C 18.545 0.022 2 402 38 38 VAL N N 114.135 0.086 1 403 39 39 ASP H H 7.454 0.006 1 404 39 39 ASP HA H 4.626 0.002 1 405 39 39 ASP HB2 H 2.624 0.001 2 406 39 39 ASP HB3 H 2.123 0.007 2 407 39 39 ASP C C 174.577 0.000 1 408 39 39 ASP CA C 54.706 0.015 1 409 39 39 ASP CB C 43.495 0.043 1 410 39 39 ASP N N 118.095 0.046 1 411 40 40 VAL H H 7.576 0.006 1 412 40 40 VAL HA H 4.897 0.001 1 413 40 40 VAL HB H 1.968 0.003 1 414 40 40 VAL HG1 H 0.778 0.003 2 415 40 40 VAL HG2 H 0.872 0.002 2 416 40 40 VAL C C 170.928 0.000 1 417 40 40 VAL CA C 60.729 0.007 1 418 40 40 VAL CB C 34.373 0.058 1 419 40 40 VAL CG1 C 21.417 0.040 2 420 40 40 VAL CG2 C 19.126 0.049 2 421 40 40 VAL N N 121.566 0.068 1 422 41 41 ILE H H 8.929 0.009 1 423 41 41 ILE HA H 4.752 0.002 1 424 41 41 ILE HB H 1.618 0.000 1 425 41 41 ILE HG12 H 1.738 0.015 2 426 41 41 ILE HG13 H 1.252 0.007 2 427 41 41 ILE HG2 H 0.696 0.003 2 428 41 41 ILE HD1 H 0.171 0.002 2 429 41 41 ILE C C 175.440 0.000 1 430 41 41 ILE CA C 61.609 0.037 1 431 41 41 ILE CG1 C 29.987 0.070 1 432 41 41 ILE CG2 C 19.719 0.037 1 433 41 41 ILE CD1 C 17.084 0.047 1 434 41 41 ILE N N 125.247 0.046 1 435 42 42 LEU H H 8.309 0.009 1 436 42 42 LEU HA H 4.387 0.005 1 437 42 42 LEU HB2 H 2.215 0.007 2 438 42 42 LEU HB3 H 2.215 0.007 2 439 42 42 LEU HG H 1.176 0.005 1 440 42 42 LEU HD1 H 0.635 0.011 2 441 42 42 LEU HD2 H 0.664 0.002 2 442 42 42 LEU C C 174.979 0.000 1 443 42 42 LEU CA C 53.345 0.042 1 444 42 42 LEU CB C 43.298 0.025 1 445 42 42 LEU CG C 26.913 0.020 1 446 42 42 LEU CD1 C 22.736 0.038 2 447 42 42 LEU CD2 C 25.537 0.079 2 448 42 42 LEU N N 128.791 0.084 1 449 43 43 SER H H 8.317 0.009 1 450 43 43 SER HA H 3.821 0.003 1 451 43 43 SER HB2 H 2.716 0.000 2 452 43 43 SER HB3 H 2.519 0.004 2 453 43 43 SER C C 173.870 0.000 1 454 43 43 SER CA C 59.707 0.044 1 455 43 43 SER CB C 62.714 0.017 1 456 43 43 SER N N 122.753 0.052 1 457 44 44 ARG H H 8.152 0.028 1 458 44 44 ARG HA H 4.763 0.014 1 459 44 44 ARG HB2 H 1.087 0.004 2 460 44 44 ARG HB3 H 1.087 0.004 2 461 44 44 ARG HD2 H 3.086 0.007 2 462 44 44 ARG HD3 H 2.775 0.000 2 463 44 44 ARG C C 175.094 0.000 1 464 44 44 ARG CA C 54.100 0.042 1 465 44 44 ARG CB C 34.218 0.013 1 466 44 44 ARG CD C 43.379 0.017 1 467 44 44 ARG N N 128.068 0.046 1 468 45 45 ASP H H 8.628 0.009 1 469 45 45 ASP HA H 4.172 0.004 1 470 45 45 ASP HB2 H 2.487 0.008 2 471 45 45 ASP HB3 H 2.955 0.007 2 472 45 45 ASP C C 177.467 0.000 1 473 45 45 ASP CA C 54.898 0.053 1 474 45 45 ASP CB C 43.568 0.060 1 475 45 45 ASP N N 123.595 0.051 1 476 46 46 GLU H H 9.013 0.010 1 477 46 46 GLU HA H 3.843 0.007 1 478 46 46 GLU HB2 H 1.990 0.003 2 479 46 46 GLU HB3 H 1.907 0.002 2 480 46 46 GLU HG2 H 2.240 0.001 2 481 46 46 GLU HG3 H 2.197 0.000 2 482 46 46 GLU C C 175.690 0.000 1 483 46 46 GLU CA C 58.861 0.078 1 484 46 46 GLU CB C 29.636 0.033 1 485 46 46 GLU CG C 36.353 0.048 1 486 46 46 GLU N N 125.161 0.062 1 487 47 47 ASN H H 8.926 0.008 1 488 47 47 ASN HA H 4.842 0.005 1 489 47 47 ASN HB2 H 2.707 0.003 2 490 47 47 ASN HB3 H 2.903 0.004 2 491 47 47 ASN HD21 H 6.984 0.000 2 492 47 47 ASN HD22 H 7.854 0.000 2 493 47 47 ASN C C 176.655 0.000 1 494 47 47 ASN CA C 54.897 0.040 1 495 47 47 ASN CB C 40.141 0.053 1 496 47 47 ASN N N 115.135 0.063 1 497 47 47 ASN ND2 N 114.732 0.001 1 498 48 48 THR H H 8.455 0.012 1 499 48 48 THR HA H 4.400 0.004 1 500 48 48 THR HB H 4.339 0.003 1 501 48 48 THR HG2 H 1.102 0.004 2 502 48 48 THR C C 176.484 0.000 1 503 48 48 THR CA C 61.513 0.068 1 504 48 48 THR CB C 71.189 0.012 1 505 48 48 THR CG2 C 20.965 0.057 1 506 48 48 THR N N 107.544 0.046 1 507 49 49 GLY H H 8.607 0.007 1 508 49 49 GLY HA2 H 3.574 0.006 2 509 49 49 GLY HA3 H 4.182 0.004 2 510 49 49 GLY C C 173.167 0.000 1 511 49 49 GLY CA C 45.628 0.070 1 512 49 49 GLY N N 111.753 0.049 1 513 50 50 GLU H H 7.796 0.007 1 514 50 50 GLU HA H 4.071 0.004 1 515 50 50 GLU HB2 H 1.815 0.007 2 516 50 50 GLU HB3 H 1.977 0.005 2 517 50 50 GLU HG2 H 2.240 0.002 2 518 50 50 GLU HG3 H 2.197 0.002 2 519 50 50 GLU C C 176.629 0.000 1 520 50 50 GLU CA C 56.500 0.034 1 521 50 50 GLU CB C 30.927 0.066 1 522 50 50 GLU CG C 36.366 0.025 1 523 50 50 GLU N N 119.978 0.054 1 524 51 51 SER H H 8.889 0.012 1 525 51 51 SER HA H 4.205 0.006 1 526 51 51 SER HB2 H 4.076 0.003 2 527 51 51 SER HB3 H 3.969 0.001 2 528 51 51 SER C C 176.532 0.000 1 529 51 51 SER CA C 58.320 0.011 1 530 51 51 SER CB C 64.596 0.013 1 531 51 51 SER N N 115.672 0.070 1 532 52 52 GLN H H 9.078 0.011 1 533 52 52 GLN HA H 4.421 0.015 1 534 52 52 GLN HB2 H 2.320 0.006 2 535 52 52 GLN HB3 H 1.272 0.017 2 536 52 52 GLN HG2 H 2.092 0.009 2 537 52 52 GLN HG3 H 2.214 0.004 2 538 52 52 GLN HE21 H 7.685 0.009 2 539 52 52 GLN HE22 H 6.854 0.000 2 540 52 52 GLN C C 177.396 0.000 1 541 52 52 GLN CA C 55.051 0.034 1 542 52 52 GLN CB C 29.874 0.082 1 543 52 52 GLN CG C 34.789 0.066 1 544 52 52 GLN N N 123.139 0.061 1 545 53 53 GLY H H 8.851 0.008 1 546 53 53 GLY HA2 H 4.095 0.001 2 547 53 53 GLY HA3 H 3.361 0.003 2 548 53 53 GLY C C 172.046 0.000 1 549 53 53 GLY CA C 46.550 0.036 1 550 53 53 GLY N N 105.904 0.053 1 551 54 54 PHE H H 6.827 0.006 1 552 54 54 PHE HA H 5.253 0.002 1 553 54 54 PHE HB2 H 3.152 0.002 2 554 54 54 PHE HB3 H 2.514 0.011 2 555 54 54 PHE HD2 H 6.732 0.003 3 556 54 54 PHE HE2 H 7.375 0.002 3 557 54 54 PHE HZ H 7.320 0.005 1 558 54 54 PHE C C 171.570 0.000 1 559 54 54 PHE CA C 55.592 0.043 1 560 54 54 PHE CB C 40.806 0.092 1 561 54 54 PHE CD2 C 132.615 0.047 3 562 54 54 PHE CE2 C 131.063 0.041 3 563 54 54 PHE CZ C 129.921 0.051 1 564 54 54 PHE N N 111.888 0.069 1 565 55 55 ALA H H 8.927 0.008 1 566 55 55 ALA HA H 5.032 0.000 1 567 55 55 ALA HB H 0.996 0.001 2 568 55 55 ALA C C 172.957 0.000 1 569 55 55 ALA CA C 49.477 0.019 1 570 55 55 ALA N N 121.888 0.067 1 571 56 56 TYR H H 9.020 0.009 1 572 56 56 TYR HA H 5.602 0.002 1 573 56 56 TYR HB2 H 2.512 0.005 2 574 56 56 TYR HB3 H 2.243 0.003 2 575 56 56 TYR HD1 H 6.747 0.005 3 576 56 56 TYR HD2 H 6.747 0.005 3 577 56 56 TYR HE1 H 6.988 0.002 3 578 56 56 TYR HE2 H 6.988 0.002 3 579 56 56 TYR C C 175.162 0.000 1 580 56 56 TYR CA C 55.444 0.020 1 581 56 56 TYR CB C 42.189 0.032 1 582 56 56 TYR CD1 C 133.238 0.019 3 583 56 56 TYR CD2 C 133.238 0.019 3 584 56 56 TYR CE1 C 117.634 0.088 3 585 56 56 TYR CE2 C 117.634 0.088 3 586 56 56 TYR N N 115.049 0.062 1 587 57 57 LEU H H 8.706 0.006 1 588 57 57 LEU HA H 4.713 0.000 1 589 57 57 LEU HB2 H 0.749 0.001 2 590 57 57 LEU HB3 H 0.991 0.001 2 591 57 57 LEU HG H 1.444 0.000 1 592 57 57 LEU HD1 H -0.357 0.003 2 593 57 57 LEU HD2 H 0.262 0.004 2 594 57 57 LEU C C 172.371 0.000 1 595 57 57 LEU CA C 54.712 0.055 1 596 57 57 LEU CB C 46.754 0.047 1 597 57 57 LEU CG C 26.406 0.000 1 598 57 57 LEU CD1 C 24.297 0.037 2 599 57 57 LEU CD2 C 26.769 0.040 2 600 57 57 LEU N N 122.745 0.084 1 601 58 58 LYS H H 7.948 0.007 1 602 58 58 LYS HA H 4.467 0.004 1 603 58 58 LYS HB2 H 0.790 0.008 2 604 58 58 LYS HB3 H -0.009 0.010 2 605 58 58 LYS HG2 H 1.015 0.008 2 606 58 58 LYS HG3 H 0.908 0.015 2 607 58 58 LYS HD2 H 1.161 0.003 2 608 58 58 LYS HD3 H 1.012 0.005 2 609 58 58 LYS HE2 H 2.680 0.004 2 610 58 58 LYS HE3 H 2.680 0.004 2 611 58 58 LYS C C 175.152 0.000 1 612 58 58 LYS CA C 54.494 0.010 1 613 58 58 LYS CB C 36.479 0.064 1 614 58 58 LYS CG C 24.577 0.048 1 615 58 58 LYS CD C 29.440 0.033 1 616 58 58 LYS CE C 42.157 0.030 1 617 58 58 LYS N N 125.469 0.038 1 618 59 59 TYR H H 8.957 0.013 1 619 59 59 TYR HA H 5.003 0.008 1 620 59 59 TYR HB2 H 3.198 0.006 2 621 59 59 TYR HB3 H 2.504 0.005 2 622 59 59 TYR HD1 H 6.710 0.003 3 623 59 59 TYR HD2 H 6.710 0.003 3 624 59 59 TYR HE1 H 6.409 0.003 3 625 59 59 TYR HE2 H 6.409 0.003 3 626 59 59 TYR HH H 9.233 0.002 1 627 59 59 TYR C C 176.020 0.000 1 628 59 59 TYR CA C 57.992 0.038 1 629 59 59 TYR CB C 41.715 0.057 1 630 59 59 TYR CD1 C 132.386 0.040 3 631 59 59 TYR CD2 C 132.386 0.040 3 632 59 59 TYR CE1 C 116.901 0.043 3 633 59 59 TYR CE2 C 116.901 0.043 3 634 59 59 TYR N N 126.261 0.046 1 635 60 60 GLU H H 8.845 0.010 1 636 60 60 GLU HA H 3.839 0.004 1 637 60 60 GLU HB2 H 2.064 0.001 2 638 60 60 GLU HB3 H 2.002 0.002 2 639 60 60 GLU HG2 H 2.186 0.005 2 640 60 60 GLU HG3 H 2.186 0.005 2 641 60 60 GLU C C 175.346 0.000 1 642 60 60 GLU CA C 59.057 0.062 1 643 60 60 GLU CB C 30.653 0.047 1 644 60 60 GLU CG C 36.243 0.055 1 645 60 60 GLU N N 120.342 0.046 1 646 61 61 ASP H H 7.922 0.010 1 647 61 61 ASP HA H 4.915 0.003 1 648 61 61 ASP HB2 H 2.927 0.007 2 649 61 61 ASP HB3 H 2.526 0.007 2 650 61 61 ASP C C 176.659 0.000 1 651 61 61 ASP CA C 51.856 0.048 1 652 61 61 ASP CB C 43.726 0.064 1 653 61 61 ASP N N 116.193 0.042 1 654 62 62 GLN H H 8.964 0.020 1 655 62 62 GLN HA H 4.221 0.005 1 656 62 62 GLN HB2 H 2.138 0.003 2 657 62 62 GLN HB3 H 2.138 0.003 2 658 62 62 GLN HG2 H 2.477 0.003 2 659 62 62 GLN HG3 H 2.477 0.003 2 660 62 62 GLN HE21 H 7.541 0.000 2 661 62 62 GLN HE22 H 6.868 0.000 2 662 62 62 GLN C C 178.430 0.000 1 663 62 62 GLN CA C 58.449 0.063 1 664 62 62 GLN CB C 28.076 0.023 1 665 62 62 GLN CG C 33.489 0.028 1 666 62 62 GLN N N 125.812 0.049 1 667 62 62 GLN NE2 N 111.731 0.000 1 668 63 63 ARG H H 8.965 0.017 1 669 63 63 ARG HA H 3.979 0.003 1 670 63 63 ARG HB2 H 1.780 0.000 2 671 63 63 ARG HB3 H 1.829 0.001 2 672 63 63 ARG HG2 H 1.637 0.000 2 673 63 63 ARG HG3 H 1.694 0.000 2 674 63 63 ARG HD2 H 3.200 0.007 2 675 63 63 ARG HD3 H 2.507 0.005 2 676 63 63 ARG C C 179.350 0.000 1 677 63 63 ARG CA C 59.398 0.041 1 678 63 63 ARG CB C 29.466 0.067 1 679 63 63 ARG CG C 27.302 0.001 1 680 63 63 ARG CD C 41.712 0.070 1 681 63 63 ARG N N 120.943 0.047 1 682 64 64 SER H H 8.065 0.016 1 683 64 64 SER HA H 3.898 0.005 1 684 64 64 SER HB2 H 3.221 0.008 2 685 64 64 SER HB3 H 2.381 0.006 2 686 64 64 SER C C 174.444 0.000 1 687 64 64 SER CA C 62.459 0.058 1 688 64 64 SER CB C 62.040 0.040 1 689 64 64 SER N N 115.358 0.030 1 690 65 65 THR H H 7.484 0.015 1 691 65 65 THR HA H 3.751 0.004 1 692 65 65 THR HB H 4.256 0.014 1 693 65 65 THR HG2 H 1.438 0.003 2 694 65 65 THR C C 175.357 0.000 1 695 65 65 THR CA C 66.292 0.062 1 696 65 65 THR CB C 68.457 0.047 1 697 65 65 THR CG2 C 23.496 0.056 1 698 65 65 THR N N 113.614 0.122 1 699 66 66 ILE H H 6.976 0.007 1 700 66 66 ILE HA H 3.653 0.005 1 701 66 66 ILE HG12 H 1.258 0.004 2 702 66 66 ILE HG13 H 1.624 0.004 2 703 66 66 ILE HG2 H 0.907 0.001 2 704 66 66 ILE HD1 H 0.872 0.002 2 705 66 66 ILE C C 177.518 0.000 1 706 66 66 ILE CA C 64.014 0.051 1 707 66 66 ILE CB C 42.194 0.000 1 708 66 66 ILE CG1 C 28.613 0.027 1 709 66 66 ILE CG2 C 17.252 0.037 1 710 66 66 ILE CD1 C 12.849 0.039 1 711 66 66 ILE N N 120.736 0.054 1 712 67 67 LEU H H 7.006 0.010 1 713 67 67 LEU HA H 3.921 0.007 1 714 67 67 LEU HB2 H 1.882 0.004 2 715 67 67 LEU HB3 H 1.338 0.005 2 716 67 67 LEU HG H 1.675 0.010 1 717 67 67 LEU HD1 H 0.884 0.006 2 718 67 67 LEU HD2 H 0.969 0.002 2 719 67 67 LEU C C 179.650 0.000 1 720 67 67 LEU CA C 57.452 0.046 1 721 67 67 LEU CB C 42.172 0.024 1 722 67 67 LEU CG C 26.927 0.000 1 723 67 67 LEU CD1 C 23.057 0.022 2 724 67 67 LEU CD2 C 25.359 0.078 2 725 67 67 LEU N N 117.584 0.098 1 726 68 68 ALA H H 8.121 0.007 1 727 68 68 ALA HA H 3.285 0.004 1 728 68 68 ALA HB H 1.663 0.003 2 729 68 68 ALA C C 179.216 0.000 1 730 68 68 ALA CA C 55.564 0.076 1 731 68 68 ALA CB C 18.852 0.027 1 732 68 68 ALA N N 121.025 0.103 1 733 69 69 VAL H H 8.012 0.010 1 734 69 69 VAL HA H 3.243 0.003 1 735 69 69 VAL HB H 2.078 0.008 1 736 69 69 VAL HG1 H 0.681 0.004 2 737 69 69 VAL HG2 H 0.880 0.002 2 738 69 69 VAL C C 178.541 0.000 1 739 69 69 VAL CA C 67.237 0.066 1 740 69 69 VAL CB C 31.679 0.054 1 741 69 69 VAL CG1 C 22.670 0.009 2 742 69 69 VAL CG2 C 21.405 0.081 2 743 69 69 VAL N N 117.799 0.070 1 744 70 70 ASP H H 8.216 0.011 1 745 70 70 ASP HA H 4.339 0.002 1 746 70 70 ASP HB2 H 2.616 0.003 2 747 70 70 ASP HB3 H 2.454 0.002 2 748 70 70 ASP C C 178.330 0.000 1 749 70 70 ASP CA C 57.131 0.033 1 750 70 70 ASP CB C 40.465 0.024 1 751 70 70 ASP N N 117.013 0.071 1 752 71 71 ASN H H 7.582 0.006 1 753 71 71 ASN HA H 4.587 0.003 1 754 71 71 ASN HB2 H 2.331 0.006 2 755 71 71 ASN HB3 H 2.036 0.012 2 756 71 71 ASN HD21 H 7.367 0.000 2 757 71 71 ASN HD22 H 7.497 0.000 2 758 71 71 ASN C C 176.314 0.000 1 759 71 71 ASN CA C 55.474 0.042 1 760 71 71 ASN CB C 40.592 0.058 1 761 71 71 ASN N N 112.777 0.070 1 762 71 71 ASN ND2 N 115.414 0.003 1 763 72 72 LEU H H 8.201 0.009 1 764 72 72 LEU HA H 4.494 0.007 1 765 72 72 LEU HB2 H 1.161 0.012 2 766 72 72 LEU HB3 H 1.741 0.008 2 767 72 72 LEU HG H 0.961 0.007 1 768 72 72 LEU HD1 H -0.041 0.002 2 769 72 72 LEU HD2 H 0.208 0.002 2 770 72 72 LEU C C 177.500 0.000 1 771 72 72 LEU CA C 54.590 0.060 1 772 72 72 LEU CB C 42.862 0.048 1 773 72 72 LEU CG C 26.527 0.023 1 774 72 72 LEU CD1 C 26.446 0.054 2 775 72 72 LEU CD2 C 22.606 0.036 2 776 72 72 LEU N N 116.551 0.066 1 777 73 73 ASN H H 7.406 0.008 1 778 73 73 ASN HA H 4.392 0.003 1 779 73 73 ASN HB2 H 2.928 0.003 2 780 73 73 ASN HB3 H 2.928 0.003 2 781 73 73 ASN HD21 H 7.992 0.003 2 782 73 73 ASN HD22 H 7.207 0.004 2 783 73 73 ASN C C 177.151 0.000 1 784 73 73 ASN CA C 56.276 0.037 1 785 73 73 ASN CB C 38.853 0.043 1 786 73 73 ASN N N 118.974 0.051 1 787 73 73 ASN ND2 N 114.885 0.013 1 788 74 74 GLY H H 9.106 0.012 1 789 74 74 GLY HA2 H 3.577 0.006 2 790 74 74 GLY HA3 H 4.304 0.007 2 791 74 74 GLY C C 172.756 0.000 1 792 74 74 GLY CA C 45.662 0.041 1 793 74 74 GLY N N 116.478 0.060 1 794 75 75 PHE H H 8.074 0.007 1 795 75 75 PHE HA H 4.328 0.002 1 796 75 75 PHE HB2 H 3.070 0.007 2 797 75 75 PHE HB3 H 3.070 0.007 2 798 75 75 PHE HD1 H 7.058 0.004 3 799 75 75 PHE HD2 H 7.058 0.004 3 800 75 75 PHE HE1 H 7.217 0.002 3 801 75 75 PHE HE2 H 7.217 0.002 3 802 75 75 PHE HZ H 7.246 0.001 1 803 75 75 PHE C C 175.065 0.000 1 804 75 75 PHE CA C 58.371 0.053 1 805 75 75 PHE CB C 40.947 0.045 1 806 75 75 PHE CD1 C 131.744 0.021 3 807 75 75 PHE CD2 C 131.744 0.021 3 808 75 75 PHE CE1 C 131.204 0.022 3 809 75 75 PHE CE2 C 131.204 0.022 3 810 75 75 PHE CZ C 129.743 0.034 1 811 75 75 PHE N N 123.853 0.054 1 812 76 76 LYS H H 7.766 0.012 1 813 76 76 LYS HA H 4.536 0.005 1 814 76 76 LYS HB2 H 1.183 0.003 2 815 76 76 LYS HB3 H 1.436 0.005 2 816 76 76 LYS HG2 H 1.284 0.005 2 817 76 76 LYS HG3 H 0.827 0.009 2 818 76 76 LYS HD2 H 1.459 0.012 2 819 76 76 LYS HD3 H 1.459 0.012 2 820 76 76 LYS HE2 H 2.810 0.012 2 821 76 76 LYS HE3 H 2.810 0.012 2 822 76 76 LYS C C 175.395 0.000 1 823 76 76 LYS CA C 56.227 0.021 1 824 76 76 LYS CB C 32.969 0.039 1 825 76 76 LYS CG C 25.454 0.051 1 826 76 76 LYS CD C 29.403 0.037 1 827 76 76 LYS CE C 41.737 0.025 1 828 76 76 LYS N N 126.700 0.055 1 829 77 77 ILE H H 8.005 0.007 1 830 77 77 ILE HA H 4.231 0.003 1 831 77 77 ILE HB H 1.727 0.003 1 832 77 77 ILE HG12 H 1.543 0.003 2 833 77 77 ILE HG13 H 1.128 0.005 2 834 77 77 ILE HG2 H 0.828 0.006 2 835 77 77 ILE HD1 H 0.920 0.003 2 836 77 77 ILE C C 177.605 0.000 1 837 77 77 ILE CA C 59.981 0.084 1 838 77 77 ILE CB C 40.409 0.056 1 839 77 77 ILE CG1 C 26.804 0.086 1 840 77 77 ILE CG2 C 18.215 0.049 1 841 77 77 ILE CD1 C 13.991 0.086 1 842 77 77 ILE N N 120.686 0.077 1 843 78 78 GLY H H 9.800 0.012 1 844 78 78 GLY HA2 H 3.552 0.004 2 845 78 78 GLY HA3 H 3.960 0.006 2 846 78 78 GLY C C 175.639 0.000 1 847 78 78 GLY CA C 47.227 0.029 1 848 78 78 GLY N N 118.352 0.045 1 849 79 79 GLY H H 8.795 0.013 1 850 79 79 GLY HA2 H 3.531 0.008 2 851 79 79 GLY HA3 H 4.114 0.003 2 852 79 79 GLY C C 173.371 0.000 1 853 79 79 GLY CA C 45.037 0.065 1 854 79 79 GLY N N 104.167 0.055 1 855 80 80 ARG H H 7.281 0.006 1 856 80 80 ARG HA H 4.590 0.004 1 857 80 80 ARG HB2 H 1.978 0.004 2 858 80 80 ARG HB3 H 1.758 0.005 2 859 80 80 ARG HG2 H 1.507 0.002 2 860 80 80 ARG HG3 H 1.488 0.004 2 861 80 80 ARG HD2 H 3.015 0.006 2 862 80 80 ARG HD3 H 2.841 0.005 2 863 80 80 ARG C C 174.563 0.000 1 864 80 80 ARG CA C 54.615 0.069 1 865 80 80 ARG CB C 33.487 0.042 1 866 80 80 ARG CG C 27.403 0.025 1 867 80 80 ARG CD C 43.005 0.036 1 868 80 80 ARG N N 119.090 0.055 1 869 81 81 ALA H H 8.651 0.013 1 870 81 81 ALA HA H 4.216 0.003 1 871 81 81 ALA HB H 1.135 0.001 2 872 81 81 ALA C C 177.149 0.000 1 873 81 81 ALA CA C 51.081 0.053 1 874 81 81 ALA CB C 19.226 0.048 1 875 81 81 ALA N N 126.039 0.052 1 876 82 82 LEU H H 8.805 0.009 1 877 82 82 LEU HA H 4.390 0.008 1 878 82 82 LEU HB2 H 2.376 0.006 2 879 82 82 LEU HB3 H 1.256 0.007 2 880 82 82 LEU HG H 2.242 0.004 1 881 82 82 LEU HD1 H 1.054 0.002 2 882 82 82 LEU HD2 H 0.846 0.003 2 883 82 82 LEU C C 177.498 0.000 1 884 82 82 LEU CA C 56.065 0.075 1 885 82 82 LEU CB C 43.267 0.021 1 886 82 82 LEU CG C 26.931 0.011 1 887 82 82 LEU CD1 C 26.271 0.045 2 888 82 82 LEU CD2 C 23.783 0.044 2 889 82 82 LEU N N 125.451 0.041 1 890 83 83 LYS H H 7.768 0.009 1 891 83 83 LYS C C 174.892 0.000 1 892 83 83 LYS CA C 54.892 0.009 1 893 83 83 LYS N N 123.253 0.075 1 894 84 84 ILE H H 8.616 0.011 1 895 84 84 ILE HA H 5.581 0.003 1 896 84 84 ILE HB H 1.589 0.006 1 897 84 84 ILE HG12 H 1.131 0.003 2 898 84 84 ILE HG13 H 1.518 0.003 2 899 84 84 ILE HG2 H 0.851 0.003 2 900 84 84 ILE HD1 H 0.925 0.002 2 901 84 84 ILE C C 174.901 0.000 1 902 84 84 ILE CA C 58.803 0.060 1 903 84 84 ILE CB C 40.306 0.014 1 904 84 84 ILE CG1 C 27.782 0.041 1 905 84 84 ILE CG2 C 19.605 0.059 1 906 84 84 ILE CD1 C 14.459 0.041 1 907 84 84 ILE N N 125.577 0.052 1 908 85 85 ASP H H 8.907 0.009 1 909 85 85 ASP HA H 4.909 0.006 1 910 85 85 ASP HB2 H 2.458 0.004 2 911 85 85 ASP HB3 H 2.672 0.006 2 912 85 85 ASP C C 174.826 0.000 1 913 85 85 ASP CA C 52.372 0.049 1 914 85 85 ASP CB C 45.290 0.053 1 915 85 85 ASP N N 125.373 0.092 1 916 86 86 HIS H H 8.970 0.012 1 917 86 86 HIS HB2 H 3.214 0.006 2 918 86 86 HIS HB3 H 2.961 0.007 2 919 86 86 HIS HD2 H 7.065 0.001 1 920 86 86 HIS HE1 H 7.468 0.002 1 921 86 86 HIS CA C 57.540 0.008 1 922 86 86 HIS CB C 30.985 0.115 1 923 86 86 HIS CD2 C 121.014 0.042 1 924 86 86 HIS CE1 C 137.353 0.037 1 925 86 86 HIS N N 121.396 0.078 1 926 87 87 THR H H 8.557 0.013 1 927 87 87 THR HA H 4.652 0.001 1 928 87 87 THR HB H 4.001 0.004 1 929 87 87 THR HG2 H 1.131 0.003 2 930 87 87 THR C C 171.272 0.000 1 931 87 87 THR CA C 60.710 0.043 1 932 87 87 THR CB C 69.764 0.026 1 933 87 87 THR CG2 C 20.283 0.062 1 934 87 87 THR N N 116.761 0.051 1 935 88 88 PHE H H 8.114 0.013 1 936 88 88 PHE HA H 5.273 0.010 1 937 88 88 PHE HB2 H 2.825 0.008 2 938 88 88 PHE HB3 H 3.016 0.004 2 939 88 88 PHE HD1 H 7.092 0.005 3 940 88 88 PHE HD2 H 7.092 0.005 3 941 88 88 PHE HE1 H 7.234 0.008 3 942 88 88 PHE HE2 H 7.234 0.008 3 943 88 88 PHE HZ H 7.223 0.004 1 944 88 88 PHE C C 174.288 0.000 1 945 88 88 PHE CA C 55.959 0.084 1 946 88 88 PHE CB C 41.079 0.074 1 947 88 88 PHE CD1 C 131.824 0.019 3 948 88 88 PHE CD2 C 131.824 0.019 3 949 88 88 PHE CE1 C 131.205 0.045 3 950 88 88 PHE CE2 C 131.205 0.045 3 951 88 88 PHE CZ C 129.731 0.030 1 952 88 88 PHE N N 120.343 0.085 1 953 89 89 TYR H H 8.176 0.014 1 954 89 89 TYR HA H 4.026 0.004 1 955 89 89 TYR HB2 H 1.445 0.003 2 956 89 89 TYR HB3 H 1.280 0.000 2 957 89 89 TYR HD1 H 5.578 0.004 3 958 89 89 TYR HD2 H 5.578 0.004 3 959 89 89 TYR HE1 H 6.190 0.003 3 960 89 89 TYR HE2 H 6.190 0.003 3 961 89 89 TYR C C 173.155 0.000 1 962 89 89 TYR CA C 57.493 0.076 1 963 89 89 TYR CB C 39.829 0.010 1 964 89 89 TYR CD1 C 131.747 0.071 3 965 89 89 TYR CD2 C 131.747 0.071 3 966 89 89 TYR CE1 C 117.118 0.040 3 967 89 89 TYR CE2 C 117.118 0.040 3 968 89 89 TYR N N 123.043 0.063 1 969 90 90 ARG H H 7.078 0.016 1 970 90 90 ARG HA H 4.398 0.004 1 971 90 90 ARG HB2 H 1.348 0.017 2 972 90 90 ARG HB3 H 1.451 0.003 2 973 90 90 ARG HG2 H 1.344 0.002 2 974 90 90 ARG HG3 H 1.392 0.002 2 975 90 90 ARG HD2 H 3.012 0.003 2 976 90 90 ARG HD3 H 3.012 0.003 2 977 90 90 ARG CA C 51.548 0.022 1 978 90 90 ARG CB C 30.882 0.037 1 979 90 90 ARG CG C 26.872 0.075 1 980 90 90 ARG CD C 43.257 0.060 1 981 90 90 ARG N N 129.004 0.053 1 982 91 91 PRO HA H 4.155 0.004 1 983 91 91 PRO HB2 H 2.072 0.006 2 984 91 91 PRO HB3 H 1.749 0.003 2 985 91 91 PRO HG2 H 1.749 0.002 2 986 91 91 PRO HG3 H 1.749 0.002 2 987 91 91 PRO HD2 H 3.477 0.007 2 988 91 91 PRO HD3 H 3.382 0.004 2 989 91 91 PRO C C 176.340 0.000 1 990 91 91 PRO CA C 62.454 0.049 1 991 91 91 PRO CB C 33.072 0.037 1 992 91 91 PRO CG C 26.935 0.018 1 993 91 91 PRO CD C 50.770 0.036 1 994 92 92 LYS H H 8.644 0.012 1 995 92 92 LYS CA C 54.711 0.000 1 996 92 92 LYS N N 119.682 0.096 1 997 93 93 ARG C C 178.899 0.000 1 998 93 93 ARG CA C 59.125 0.000 1 999 94 94 SER H H 8.299 0.013 1 1000 94 94 SER HA H 4.176 0.005 1 1001 94 94 SER HB2 H 3.948 0.005 2 1002 94 94 SER HB3 H 3.805 0.002 2 1003 94 94 SER C C 175.776 0.000 1 1004 94 94 SER CA C 60.031 0.043 1 1005 94 94 SER CB C 62.152 0.033 1 1006 94 94 SER N N 112.166 0.053 1 1007 95 95 LEU H H 7.159 0.006 1 1008 95 95 LEU HA H 4.651 0.004 1 1009 95 95 LEU HB2 H 1.405 0.004 2 1010 95 95 LEU HB3 H 1.002 0.007 2 1011 95 95 LEU HG H 1.304 0.004 1 1012 95 95 LEU HD1 H 0.716 0.003 2 1013 95 95 LEU HD2 H 0.457 0.003 2 1014 95 95 LEU C C 175.381 0.000 1 1015 95 95 LEU CA C 53.934 0.044 1 1016 95 95 LEU CB C 41.861 0.029 1 1017 95 95 LEU CG C 26.699 0.040 1 1018 95 95 LEU CD1 C 25.666 0.036 2 1019 95 95 LEU CD2 C 22.550 0.050 2 1020 95 95 LEU N N 122.179 0.049 1 1021 96 96 GLN H H 7.329 0.005 1 1022 96 96 GLN HA H 4.030 0.003 1 1023 96 96 GLN HB2 H 2.397 0.013 2 1024 96 96 GLN HB3 H 1.993 0.003 2 1025 96 96 GLN HG2 H 2.424 0.013 2 1026 96 96 GLN HG3 H 2.516 0.004 2 1027 96 96 GLN HE21 H 7.858 0.000 2 1028 96 96 GLN HE22 H 6.902 0.000 2 1029 96 96 GLN C C 177.751 0.000 1 1030 96 96 GLN CA C 60.705 0.044 1 1031 96 96 GLN CB C 28.822 0.033 1 1032 96 96 GLN CG C 33.193 0.041 1 1033 96 96 GLN N N 118.834 0.059 1 1034 96 96 GLN NE2 N 112.368 0.001 1 1035 97 97 LYS H H 8.614 0.009 1 1036 97 97 LYS HA H 4.060 0.004 1 1037 97 97 LYS HB2 H 1.823 0.003 2 1038 97 97 LYS HB3 H 1.884 0.003 2 1039 97 97 LYS HG2 H 1.406 0.004 2 1040 97 97 LYS HG3 H 1.513 0.005 2 1041 97 97 LYS HD2 H 1.653 0.000 2 1042 97 97 LYS HD3 H 1.616 0.002 2 1043 97 97 LYS HE2 H 2.934 0.009 2 1044 97 97 LYS HE3 H 2.925 0.005 2 1045 97 97 LYS C C 179.164 0.000 1 1046 97 97 LYS CA C 59.430 0.041 1 1047 97 97 LYS CB C 31.511 0.029 1 1048 97 97 LYS CG C 25.404 0.016 1 1049 97 97 LYS CD C 28.814 0.000 1 1050 97 97 LYS CE C 42.117 0.062 1 1051 97 97 LYS N N 116.469 0.043 1 1052 98 98 TYR H H 7.585 0.010 1 1053 98 98 TYR HA H 4.079 0.003 1 1054 98 98 TYR HB2 H 3.091 0.002 2 1055 98 98 TYR HB3 H 3.160 0.007 2 1056 98 98 TYR HD1 H 6.874 0.005 3 1057 98 98 TYR HD2 H 6.874 0.005 3 1058 98 98 TYR C C 177.316 0.000 1 1059 98 98 TYR CA C 62.205 0.073 1 1060 98 98 TYR CB C 37.162 0.008 1 1061 98 98 TYR CD1 C 133.265 0.044 3 1062 98 98 TYR CD2 C 133.265 0.044 3 1063 98 98 TYR N N 124.165 0.029 1 1064 99 99 TYR H H 8.660 0.015 1 1065 99 99 TYR HA H 5.078 0.004 1 1066 99 99 TYR HB2 H 3.198 0.016 2 1067 99 99 TYR HB3 H 3.418 0.002 2 1068 99 99 TYR HD1 H 7.590 0.005 3 1069 99 99 TYR HD2 H 7.590 0.005 3 1070 99 99 TYR HE1 H 6.947 0.007 3 1071 99 99 TYR HE2 H 6.947 0.007 3 1072 99 99 TYR C C 180.957 0.000 1 1073 99 99 TYR CA C 57.741 0.086 1 1074 99 99 TYR CB C 37.083 0.135 1 1075 99 99 TYR CD1 C 132.704 0.049 3 1076 99 99 TYR CD2 C 132.704 0.049 3 1077 99 99 TYR CE1 C 118.222 0.046 3 1078 99 99 TYR CE2 C 118.222 0.046 3 1079 99 99 TYR N N 117.955 0.062 1 1080 100 100 GLU H H 8.263 0.007 1 1081 100 100 GLU HA H 4.024 0.005 1 1082 100 100 GLU HB2 H 2.102 0.005 2 1083 100 100 GLU HB3 H 2.168 0.002 2 1084 100 100 GLU HG2 H 2.331 0.004 2 1085 100 100 GLU HG3 H 2.623 0.005 2 1086 100 100 GLU C C 178.571 0.000 1 1087 100 100 GLU CA C 59.400 0.072 1 1088 100 100 GLU CB C 29.660 0.039 1 1089 100 100 GLU CG C 36.634 0.052 1 1090 100 100 GLU N N 118.796 0.049 1 1091 101 101 ALA H H 7.966 0.009 1 1092 101 101 ALA HA H 4.244 0.005 1 1093 101 101 ALA HB H 1.511 0.005 2 1094 101 101 ALA C C 181.331 0.000 1 1095 101 101 ALA CA C 54.851 0.045 1 1096 101 101 ALA CB C 18.559 0.029 1 1097 101 101 ALA N N 123.346 0.048 1 1098 102 102 VAL H H 8.331 0.011 1 1099 102 102 VAL HA H 3.713 0.005 1 1100 102 102 VAL HB H 2.520 0.007 1 1101 102 102 VAL HG1 H 0.910 0.005 2 1102 102 102 VAL HG2 H 1.230 0.002 2 1103 102 102 VAL C C 176.967 0.000 1 1104 102 102 VAL CA C 67.433 0.059 1 1105 102 102 VAL CB C 31.721 0.046 1 1106 102 102 VAL CG1 C 23.008 0.048 2 1107 102 102 VAL CG2 C 22.335 0.042 2 1108 102 102 VAL N N 120.241 0.050 1 1109 103 103 LYS H H 8.201 0.010 1 1110 103 103 LYS HA H 3.859 0.002 1 1111 103 103 LYS HB2 H 1.906 0.002 2 1112 103 103 LYS HB3 H 1.906 0.002 2 1113 103 103 LYS HG2 H 1.508 0.003 2 1114 103 103 LYS HG3 H 1.407 0.004 2 1115 103 103 LYS HD2 H 1.669 0.004 2 1116 103 103 LYS HD3 H 1.669 0.004 2 1117 103 103 LYS HE2 H 2.954 0.008 2 1118 103 103 LYS HE3 H 2.954 0.008 2 1119 103 103 LYS C C 178.500 0.000 1 1120 103 103 LYS CA C 59.652 0.086 1 1121 103 103 LYS CB C 32.040 0.021 1 1122 103 103 LYS CG C 24.605 0.020 1 1123 103 103 LYS CD C 29.000 0.001 1 1124 103 103 LYS N N 120.001 0.040 1 1125 104 104 GLU H H 7.909 0.012 1 1126 104 104 GLU HA H 3.928 0.002 1 1127 104 104 GLU HB2 H 1.994 0.000 2 1128 104 104 GLU HB3 H 2.072 0.003 2 1129 104 104 GLU HG2 H 2.362 0.003 2 1130 104 104 GLU HG3 H 2.194 0.000 2 1131 104 104 GLU C C 178.645 0.000 1 1132 104 104 GLU CA C 59.110 0.070 1 1133 104 104 GLU CB C 29.607 0.022 1 1134 104 104 GLU CG C 36.333 0.011 1 1135 104 104 GLU N N 116.335 0.079 1 1136 105 105 GLU H H 7.257 0.009 1 1137 105 105 GLU HA H 3.844 0.005 1 1138 105 105 GLU HB2 H 1.257 0.000 2 1139 105 105 GLU HB3 H 1.391 0.008 2 1140 105 105 GLU HG2 H 0.377 0.006 2 1141 105 105 GLU HG3 H 1.259 0.007 2 1142 105 105 GLU C C 178.613 0.000 1 1143 105 105 GLU CA C 58.162 0.065 1 1144 105 105 GLU CB C 29.754 0.017 1 1145 105 105 GLU CG C 32.491 0.063 1 1146 105 105 GLU N N 119.210 0.033 1 1147 106 106 LEU H H 8.169 0.013 1 1148 106 106 LEU HA H 3.976 0.006 1 1149 106 106 LEU HB2 H 1.421 0.006 2 1150 106 106 LEU HB3 H 1.678 0.008 2 1151 106 106 LEU HG H 1.760 0.003 1 1152 106 106 LEU HD1 H 0.636 0.002 2 1153 106 106 LEU HD2 H 0.540 0.001 2 1154 106 106 LEU C C 178.646 0.000 1 1155 106 106 LEU CA C 56.699 0.062 1 1156 106 106 LEU CB C 40.455 0.080 1 1157 106 106 LEU CG C 26.568 0.043 1 1158 106 106 LEU CD1 C 22.564 0.045 2 1159 106 106 LEU CD2 C 25.462 0.065 2 1160 106 106 LEU N N 117.408 0.044 1 1161 107 107 ASP H H 8.003 0.013 1 1162 107 107 ASP HA H 4.521 0.001 1 1163 107 107 ASP HB2 H 2.663 0.007 2 1164 107 107 ASP HB3 H 2.663 0.007 2 1165 107 107 ASP C C 177.069 0.000 1 1166 107 107 ASP CA C 55.099 0.042 1 1167 107 107 ASP CB C 40.670 0.109 1 1168 107 107 ASP N N 119.073 0.073 1 1169 108 108 ARG H H 7.603 0.006 1 1170 108 108 ARG HA H 4.067 0.003 1 1171 108 108 ARG HB2 H 1.782 0.005 2 1172 108 108 ARG HB3 H 1.782 0.005 2 1173 108 108 ARG HG2 H 1.668 0.005 2 1174 108 108 ARG HG3 H 1.540 0.003 2 1175 108 108 ARG HD2 H 3.107 0.003 2 1176 108 108 ARG HD3 H 3.107 0.003 2 1177 108 108 ARG HE H 7.158 0.000 1 1178 108 108 ARG C C 176.990 0.000 1 1179 108 108 ARG CA C 57.517 0.042 1 1180 108 108 ARG CB C 30.407 0.044 1 1181 108 108 ARG CG C 27.032 0.066 1 1182 108 108 ARG CD C 43.255 0.048 1 1183 108 108 ARG N N 120.705 0.071 1 1184 109 109 ASP H H 8.226 0.010 1 1185 109 109 ASP HA H 4.521 0.001 1 1186 109 109 ASP HB2 H 2.675 0.002 2 1187 109 109 ASP HB3 H 2.559 0.004 2 1188 109 109 ASP C C 176.630 0.000 1 1189 109 109 ASP CA C 55.028 0.048 1 1190 109 109 ASP CB C 40.936 0.018 1 1191 109 109 ASP N N 120.246 0.085 1 1192 110 110 ILE H H 7.863 0.008 1 1193 110 110 ILE HA H 3.987 0.002 1 1194 110 110 ILE HB H 1.870 0.003 1 1195 110 110 ILE HG12 H 1.459 0.004 2 1196 110 110 ILE HG13 H 1.132 0.002 2 1197 110 110 ILE HG2 H 0.840 0.001 2 1198 110 110 ILE HD1 H 0.811 0.002 2 1199 110 110 ILE C C 176.996 0.000 1 1200 110 110 ILE CA C 62.241 0.042 1 1201 110 110 ILE CB C 38.359 0.051 1 1202 110 110 ILE CG1 C 27.715 0.045 1 1203 110 110 ILE CG2 C 17.560 0.016 1 1204 110 110 ILE CD1 C 13.098 0.017 1 1205 110 110 ILE N N 120.386 0.027 1 1206 111 111 VAL H H 8.016 0.011 1 1207 111 111 VAL HA H 3.946 0.008 1 1208 111 111 VAL HB H 2.042 0.002 1 1209 111 111 VAL HG1 H 0.922 0.000 2 1210 111 111 VAL HG2 H 0.882 0.001 2 1211 111 111 VAL C C 176.938 0.000 1 1212 111 111 VAL CA C 63.499 0.028 1 1213 111 111 VAL CB C 32.223 0.017 1 1214 111 111 VAL CG1 C 21.241 0.018 2 1215 111 111 VAL CG2 C 21.247 0.081 2 1216 111 111 VAL N N 122.548 0.053 1 1217 112 112 SER H H 8.187 0.015 1 1218 112 112 SER HA H 4.317 0.001 1 1219 112 112 SER HB2 H 3.828 0.010 2 1220 112 112 SER HB3 H 3.847 0.000 2 1221 112 112 SER C C 175.154 0.000 1 1222 112 112 SER CA C 59.025 0.017 1 1223 112 112 SER CB C 63.419 0.044 1 1224 112 112 SER N N 117.984 0.073 1 1225 113 113 LYS H H 8.152 0.013 1 1226 113 113 LYS HA H 4.209 0.004 1 1227 113 113 LYS HB2 H 1.802 0.009 2 1228 113 113 LYS HB3 H 1.726 0.004 2 1229 113 113 LYS HG2 H 1.408 0.002 2 1230 113 113 LYS HG3 H 1.344 0.002 2 1231 113 113 LYS HD2 H 1.599 0.001 2 1232 113 113 LYS HD3 H 1.599 0.001 2 1233 113 113 LYS HE2 H 2.923 0.001 2 1234 113 113 LYS HE3 H 2.923 0.001 2 1235 113 113 LYS C C 176.713 0.000 1 1236 113 113 LYS CA C 56.844 0.086 1 1237 113 113 LYS CB C 32.794 0.013 1 1238 113 113 LYS CG C 24.735 0.024 1 1239 113 113 LYS CD C 29.026 0.016 1 1240 113 113 LYS N N 122.727 0.046 1 1241 114 114 ASN H H 8.261 0.012 1 1242 114 114 ASN C C 175.227 0.000 1 1243 114 114 ASN CA C 53.549 0.000 1 1244 114 114 ASN N N 118.886 0.039 1 1245 115 115 ASN H H 8.257 0.014 1 1246 115 115 ASN C C 174.896 0.000 1 1247 115 115 ASN CA C 53.476 0.016 1 1248 115 115 ASN N N 119.345 0.049 1 1249 116 116 ALA H H 8.094 0.013 1 1250 116 116 ALA HA H 4.254 0.005 1 1251 116 116 ALA HB H 1.357 0.003 2 1252 116 116 ALA C C 177.567 0.000 1 1253 116 116 ALA CA C 52.678 0.044 1 1254 116 116 ALA CB C 19.243 0.008 1 1255 116 116 ALA N N 123.669 0.052 1 1256 117 117 GLU H H 8.221 0.015 1 1257 117 117 GLU C C 175.564 0.000 1 1258 117 117 GLU CA C 56.602 0.000 1 1259 117 117 GLU N N 120.083 0.060 1 1260 118 118 LYS H H 7.836 0.021 1 1261 118 118 LYS HA H 4.081 0.002 1 1262 118 118 LYS HB2 H 1.766 0.001 2 1263 118 118 LYS HB3 H 1.655 0.003 2 1264 118 118 LYS HG2 H 1.333 0.000 2 1265 118 118 LYS HG3 H 1.333 0.000 2 1266 118 118 LYS HD2 H 1.605 0.005 2 1267 118 118 LYS HD3 H 1.605 0.005 2 1268 118 118 LYS HE2 H 2.937 0.001 2 1269 118 118 LYS HE3 H 2.937 0.001 2 1270 118 118 LYS CA C 57.629 0.033 1 1271 118 118 LYS CB C 33.617 0.049 1 1272 118 118 LYS CG C 24.645 0.000 1 1273 118 118 LYS CD C 29.077 0.030 1 1274 118 118 LYS CE C 42.178 0.000 1 1275 118 118 LYS N N 127.115 0.032 1 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 aromatic' '3D 1H-13C NOESY aliphatic' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D 1H-15N NOESY' HBCBCGCDHD stop_ loop_ _Sample_label $Snu17p_13C15N $Pml1p_13C15N stop_ _Sample_conditions_label $Standard_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Pml1p _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 1 200 1 GLY HA2 H 3.816 0.001 2 2 200 1 GLY HA3 H 3.816 0.001 2 3 200 1 GLY CA C 43.563 0.000 1 4 202 3 LYS H H 8.310 0.001 1 5 202 3 LYS HA H 4.326 0.001 1 6 202 3 LYS HB2 H 1.821 0.003 2 7 202 3 LYS HB3 H 1.719 0.003 2 8 202 3 LYS HG2 H 1.422 0.003 2 9 202 3 LYS HG3 H 1.381 0.000 2 10 202 3 LYS HD2 H 1.629 0.000 2 11 202 3 LYS HD3 H 1.629 0.000 2 12 202 3 LYS HE2 H 2.940 0.004 2 13 202 3 LYS HE3 H 2.876 0.000 2 14 202 3 LYS CA C 56.361 0.028 1 15 202 3 LYS CB C 32.837 0.057 1 16 202 3 LYS CG C 24.569 0.000 1 17 202 3 LYS CD C 28.924 0.000 1 18 202 3 LYS CE C 42.093 0.002 1 19 202 3 LYS N N 117.071 0.000 1 20 204 5 GLN HA H 4.220 0.005 1 21 204 5 GLN HB2 H 1.902 0.003 2 22 204 5 GLN HB3 H 1.820 0.002 2 23 204 5 GLN HG2 H 2.123 0.009 2 24 204 5 GLN HG3 H 2.123 0.009 2 25 204 5 GLN HE21 H 6.816 0.000 2 26 204 5 GLN HE22 H 7.440 0.000 2 27 204 5 GLN CA C 55.837 0.041 1 28 204 5 GLN CB C 29.491 0.058 1 29 204 5 GLN CG C 33.477 0.000 1 30 204 5 GLN NE2 N 112.391 0.001 1 31 205 6 TYR H H 8.100 0.001 1 32 205 6 TYR HA H 4.632 0.002 1 33 205 6 TYR HB2 H 3.060 0.003 2 34 205 6 TYR HB3 H 2.838 0.002 2 35 205 6 TYR HD1 H 7.054 0.004 3 36 205 6 TYR HD2 H 7.054 0.004 3 37 205 6 TYR HE1 H 6.774 0.002 3 38 205 6 TYR HE2 H 6.774 0.002 3 39 205 6 TYR CA C 57.670 0.000 1 40 205 6 TYR CB C 38.954 0.046 1 41 205 6 TYR CD1 C 133.115 0.044 3 42 205 6 TYR CD2 C 133.115 0.044 3 43 205 6 TYR CE1 C 118.210 0.000 3 44 205 6 TYR CE2 C 118.210 0.000 3 45 205 6 TYR N N 120.928 0.024 1 46 206 7 ILE H H 7.997 0.001 1 47 206 7 ILE HA H 4.147 0.001 1 48 206 7 ILE HB H 1.725 0.003 1 49 206 7 ILE HG12 H 1.067 0.005 2 50 206 7 ILE HG13 H 1.272 0.005 2 51 206 7 ILE HG2 H 0.748 0.002 2 52 206 7 ILE HD1 H 0.671 0.002 2 53 206 7 ILE CA C 60.176 0.050 1 54 206 7 ILE CB C 39.182 0.028 1 55 206 7 ILE CG1 C 26.856 0.050 1 56 206 7 ILE CG2 C 17.330 0.019 1 57 206 7 ILE CD1 C 12.796 0.036 1 58 206 7 ILE N N 121.814 0.022 1 59 207 8 ASP H H 8.288 0.003 1 60 207 8 ASP HA H 4.658 0.004 1 61 207 8 ASP HB2 H 2.527 0.004 2 62 207 8 ASP HB3 H 2.447 0.001 2 63 207 8 ASP CB C 41.302 0.084 1 64 207 8 ASP N N 124.479 0.012 1 65 208 9 ILE H H 8.011 0.009 1 66 208 9 ILE HA H 3.981 0.001 1 67 208 9 ILE HB H 1.715 0.003 1 68 208 9 ILE HG12 H 1.389 0.004 2 69 208 9 ILE HG13 H 1.098 0.003 2 70 208 9 ILE HG2 H 0.648 0.002 2 71 208 9 ILE HD1 H 0.606 0.002 2 72 208 9 ILE CA C 60.883 0.066 1 73 208 9 ILE CB C 37.023 0.045 1 74 208 9 ILE CG1 C 27.298 0.046 1 75 208 9 ILE CG2 C 18.578 0.048 1 76 208 9 ILE CD1 C 12.201 0.027 1 77 208 9 ILE N N 124.855 0.033 1 78 209 10 MET H H 8.066 0.002 1 79 209 10 MET HA H 5.200 0.002 1 80 209 10 MET HB2 H 1.756 0.014 2 81 209 10 MET HB3 H 1.939 0.008 2 82 209 10 MET HG2 H 2.603 0.004 2 83 209 10 MET HG3 H 2.278 0.005 2 84 209 10 MET HE H 2.049 0.004 2 85 209 10 MET CA C 51.402 0.030 1 86 209 10 MET CB C 35.387 0.070 1 87 209 10 MET CG C 33.235 0.022 1 88 209 10 MET CE C 18.301 0.021 1 89 209 10 MET N N 124.698 0.037 1 90 210 11 PRO HB2 H 1.155 0.015 2 91 210 11 PRO HB3 H 0.622 0.010 2 92 210 11 PRO HG2 H 1.659 0.000 2 93 210 11 PRO HG3 H 1.915 0.005 2 94 210 11 PRO HD2 H 2.992 0.008 2 95 210 11 PRO HD3 H 3.581 0.011 2 96 210 11 PRO CB C 31.835 0.050 1 97 210 11 PRO CG C 27.215 0.070 1 98 210 11 PRO CD C 49.251 0.055 1 99 211 12 ASP H H 8.032 0.004 1 100 211 12 ASP HB2 H 2.439 0.015 2 101 211 12 ASP HB3 H 2.730 0.004 2 102 211 12 ASP CB C 42.076 0.053 1 103 211 12 ASP N N 119.932 0.039 1 104 212 13 PHE H H 8.854 0.003 1 105 212 13 PHE HA H 4.244 0.000 1 106 212 13 PHE HB2 H 3.401 0.006 2 107 212 13 PHE HB3 H 2.595 0.008 2 108 212 13 PHE HD1 H 7.047 0.005 3 109 212 13 PHE HD2 H 7.047 0.005 3 110 212 13 PHE HE1 H 6.909 0.003 3 111 212 13 PHE HE2 H 6.909 0.003 3 112 212 13 PHE HZ H 6.912 0.001 1 113 212 13 PHE CA C 58.632 0.000 1 114 212 13 PHE CB C 37.946 0.042 1 115 212 13 PHE CD1 C 131.602 0.083 3 116 212 13 PHE CD2 C 131.602 0.083 3 117 212 13 PHE CE1 C 130.342 0.049 3 118 212 13 PHE CE2 C 130.342 0.049 3 119 212 13 PHE CZ C 128.183 0.066 1 120 212 13 PHE N N 121.190 0.048 1 121 213 14 SER H H 8.750 0.002 1 122 213 14 SER HA H 4.654 0.005 1 123 213 14 SER HB2 H 4.013 0.001 2 124 213 14 SER HB3 H 3.884 0.006 2 125 213 14 SER CB C 62.580 0.021 1 126 213 14 SER N N 121.698 0.032 1 127 214 15 PRO HB2 H 2.344 0.009 2 128 214 15 PRO HB3 H 1.817 0.002 2 129 214 15 PRO HG2 H 2.090 0.004 2 130 214 15 PRO HG3 H 2.013 0.003 2 131 214 15 PRO HD2 H 3.833 0.005 2 132 214 15 PRO HD3 H 3.678 0.005 2 133 214 15 PRO CB C 31.888 0.075 1 134 214 15 PRO CG C 27.249 0.039 1 135 214 15 PRO CD C 50.294 0.029 1 136 215 16 SER H H 9.173 0.004 1 137 215 16 SER HA H 4.198 0.004 1 138 215 16 SER HB2 H 4.482 0.000 2 139 215 16 SER HB3 H 3.725 0.004 2 140 215 16 SER HG H 6.973 0.000 1 141 215 16 SER CA C 60.593 0.018 1 142 215 16 SER CB C 64.482 0.045 1 143 215 16 SER N N 119.486 0.036 1 144 216 17 GLY H H 9.086 0.003 1 145 216 17 GLY HA2 H 3.615 0.006 2 146 216 17 GLY HA3 H 4.447 0.000 2 147 216 17 GLY CA C 44.760 0.000 1 148 216 17 GLY N N 111.369 0.026 1 149 217 18 LEU H H 8.554 0.004 1 150 217 18 LEU HA H 4.035 0.002 1 151 217 18 LEU HB2 H 1.206 0.004 2 152 217 18 LEU HB3 H 1.527 0.003 2 153 217 18 LEU HG H 1.531 0.003 1 154 217 18 LEU HD1 H 0.691 0.004 2 155 217 18 LEU HD2 H 0.721 0.004 2 156 217 18 LEU CA C 57.098 0.071 1 157 217 18 LEU CB C 42.341 0.047 1 158 217 18 LEU CG C 28.047 0.081 1 159 217 18 LEU CD1 C 25.317 0.037 2 160 217 18 LEU CD2 C 23.756 0.031 2 161 217 18 LEU N N 121.901 0.039 1 162 218 19 LEU H H 8.191 0.002 1 163 218 19 LEU HA H 4.143 0.004 1 164 218 19 LEU HB2 H 1.754 0.016 2 165 218 19 LEU HB3 H 1.479 0.010 2 166 218 19 LEU HG H 1.542 0.004 1 167 218 19 LEU HD1 H 0.772 0.002 2 168 218 19 LEU HD2 H 1.029 0.002 2 169 218 19 LEU CA C 55.928 0.026 1 170 218 19 LEU CB C 40.323 0.062 1 171 218 19 LEU CG C 26.908 0.057 1 172 218 19 LEU CD1 C 22.547 0.041 2 173 218 19 LEU CD2 C 26.004 0.048 2 174 218 19 LEU N N 115.873 0.042 1 175 219 20 GLU H H 7.832 0.003 1 176 219 20 GLU HA H 4.204 0.002 1 177 219 20 GLU HB2 H 2.054 0.001 2 178 219 20 GLU HB3 H 1.880 0.004 2 179 219 20 GLU HG2 H 2.194 0.004 2 180 219 20 GLU HG3 H 2.194 0.004 2 181 219 20 GLU CA C 56.477 0.025 1 182 219 20 GLU CB C 29.736 0.032 1 183 219 20 GLU CG C 36.453 0.014 1 184 219 20 GLU N N 118.855 0.021 1 185 220 21 LEU H H 7.635 0.001 1 186 220 21 LEU HA H 4.301 0.004 1 187 220 21 LEU HB2 H 1.651 0.004 2 188 220 21 LEU HB3 H 1.549 0.002 2 189 220 21 LEU HG H 1.630 0.005 1 190 220 21 LEU HD1 H 0.876 0.004 2 191 220 21 LEU HD2 H 0.817 0.002 2 192 220 21 LEU CA C 54.968 0.056 1 193 220 21 LEU CB C 42.512 0.047 1 194 220 21 LEU CG C 26.751 0.036 1 195 220 21 LEU CD1 C 25.049 0.036 2 196 220 21 LEU CD2 C 23.175 0.063 2 197 220 21 LEU N N 121.422 0.025 1 198 221 22 GLU H H 8.256 0.003 1 199 221 22 GLU HA H 4.286 0.003 1 200 221 22 GLU HB2 H 2.063 0.004 2 201 221 22 GLU HB3 H 1.894 0.004 2 202 221 22 GLU HG2 H 2.255 0.003 2 203 221 22 GLU HG3 H 2.219 0.006 2 204 221 22 GLU CA C 56.389 0.037 1 205 221 22 GLU CB C 30.241 0.056 1 206 221 22 GLU CG C 36.279 0.055 1 207 221 22 GLU N N 121.608 0.012 1 208 222 23 SER H H 7.909 0.003 1 209 222 23 SER HA H 4.198 0.001 1 210 222 23 SER HB2 H 3.774 0.002 2 211 222 23 SER HB3 H 3.774 0.002 2 212 222 23 SER CA C 59.813 0.040 1 213 222 23 SER CB C 64.841 0.000 1 214 222 23 SER N N 122.429 0.032 1 stop_ save_