data_25047 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; RRM-Peptide and RES Complex ; _BMRB_accession_number 25047 _BMRB_flat_file_name bmr25047.str _Entry_type original _Submission_date 2014-06-25 _Accession_date 2014-06-25 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tripsianes Konstantinos . . 2 Friberg A. . . 3 Barrandon C. . . 4 Seraphin B. . . 5 Sattler M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 747 "13C chemical shifts" 427 "15N chemical shifts" 132 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-08-26 original author . stop_ _Original_release_date 2014-08-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A Novel RRM-Peptide Interaction in the RES Complex' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tripsianes Konstantinos . . 2 Friberg A. . . 3 Barrandon C. . . 4 Seraphin B. . . 5 Sattler M. . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RRM-PEPTIDE and RES COMPLEX' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RRM $RRM RES $RES stop_ _System_molecular_weight 14417.0139 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RRM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RRM _Molecular_mass 10207.3111 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; GAMGNEYKDNAYIYIGNLNR ELTEGDILTVFSEYGVPVDV ILSRDENTGESQGFAYLKYE DQRSTILAVDNLNGFKIGGR ALKIDHTFYRPKR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -4 GLY 2 -3 ALA 3 -2 MET 4 -1 GLY 5 25 ASN 6 26 GLU 7 27 TYR 8 28 LYS 9 29 ASP 10 30 ASN 11 31 ALA 12 32 TYR 13 33 ILE 14 34 TYR 15 35 ILE 16 36 GLY 17 37 ASN 18 38 LEU 19 39 ASN 20 40 ARG 21 41 GLU 22 42 LEU 23 43 THR 24 44 GLU 25 45 GLY 26 46 ASP 27 47 ILE 28 48 LEU 29 49 THR 30 50 VAL 31 51 PHE 32 52 SER 33 53 GLU 34 54 TYR 35 55 GLY 36 56 VAL 37 57 PRO 38 58 VAL 39 59 ASP 40 60 VAL 41 61 ILE 42 62 LEU 43 63 SER 44 64 ARG 45 65 ASP 46 66 GLU 47 67 ASN 48 68 THR 49 69 GLY 50 70 GLU 51 71 SER 52 72 GLN 53 73 GLY 54 74 PHE 55 75 ALA 56 76 TYR 57 77 LEU 58 78 LYS 59 79 TYR 60 80 GLU 61 81 ASP 62 82 GLN 63 83 ARG 64 84 SER 65 85 THR 66 86 ILE 67 87 LEU 68 88 ALA 69 89 VAL 70 90 ASP 71 91 ASN 72 92 LEU 73 93 ASN 74 94 GLY 75 95 PHE 76 96 LYS 77 97 ILE 78 98 GLY 79 99 GLY 80 100 ARG 81 101 ALA 82 102 LEU 83 103 LYS 84 104 ILE 85 105 ASP 86 106 HIS 87 107 THR 88 108 PHE 89 109 TYR 90 110 ARG 91 111 PRO 92 112 LYS 93 113 ARG 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 6.19e-60 BMRB 25442 Snu17p 100.00 118 100.00 100.00 6.19e-60 BMRB 25443 Snu17p 100.00 118 100.00 100.00 6.19e-60 PDB 2MKC "Cooperative Structure Of The Heterotrimeric Pre-mrna Retention And Splicing Complex" 100.00 118 100.00 100.00 6.19e-60 PDB 2MY2 "Snu17p-bud13p Structure Intermediate During Res Complex Assembly" 100.00 118 100.00 100.00 6.19e-60 PDB 2MY3 "Snu17p-pml1p Structure Intermediate During Res Complex Assembly" 100.00 118 100.00 100.00 6.19e-60 PDB 4UQT "Rrm-peptide Structure In Res Complex" 100.00 93 100.00 100.00 1.08e-59 stop_ save_ save_RES _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RES _Molecular_mass 4209.7028 _Mol_thiol_state 'not present' _Details . _Residue_count 39 _Mol_residue_sequence ; GAMGNRFAIMPGSRWDGVHR SNGFEEKWFAKQNEINEKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -4 GLY 2 -3 ALA 3 -2 MET 4 -1 GLY 5 222 ASN 6 223 ARG 7 224 PHE 8 225 ALA 9 226 ILE 10 227 MET 11 228 PRO 12 229 GLY 13 230 SER 14 231 ARG 15 232 TRP 16 233 ASP 17 234 GLY 18 235 VAL 19 236 HIS 20 237 ARG 21 238 SER 22 239 ASN 23 240 GLY 24 241 PHE 25 242 GLU 26 243 GLU 27 244 LYS 28 245 TRP 29 246 PHE 30 247 ALA 31 248 LYS 32 249 GLN 33 250 ASN 34 251 GLU 35 252 ILE 36 253 ASN 37 254 GLU 38 255 LYS 39 256 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 4UQT "Rrm-peptide Structure In Res Complex" 100.00 39 100.00 100.00 4.46e-19 DBJ GAA23224 "K7_Bud13p [Saccharomyces cerevisiae Kyokai no. 7]" 89.74 266 100.00 100.00 4.32e-15 EMBL CAA59179 "G1642 [Saccharomyces cerevisiae]" 89.74 266 100.00 100.00 4.32e-15 EMBL CAA96886 "unnamed protein product [Saccharomyces cerevisiae]" 89.74 266 100.00 100.00 4.32e-15 EMBL CAY79593 "Bud13p [Saccharomyces cerevisiae EC1118]" 89.74 266 100.00 100.00 4.49e-15 GB AAS56830 "YGL174W [Saccharomyces cerevisiae]" 89.74 266 100.00 100.00 4.32e-15 GB AHY79214 "Bud13p [Saccharomyces cerevisiae YJM993]" 89.74 266 100.00 100.00 4.49e-15 GB EDN61950 "bud site selection protein [Saccharomyces cerevisiae YJM789]" 89.74 266 100.00 100.00 4.49e-15 GB EDV10384 "hypothetical protein SCRG_01165 [Saccharomyces cerevisiae RM11-1a]" 89.74 266 100.00 100.00 4.49e-15 GB EDZ72293 "YGL174Wp-like protein [Saccharomyces cerevisiae AWRI1631]" 89.74 266 100.00 100.00 5.16e-15 REF NP_011341 "Bud13p [Saccharomyces cerevisiae S288c]" 89.74 266 100.00 100.00 4.32e-15 SP P46947 "RecName: Full=Pre-mRNA-splicing factor CWC26; AltName: Full=Bud site selection protein 13; AltName: Full=Complexed with CEF1 pr" 89.74 266 100.00 100.00 4.32e-15 TPG DAA07939 "TPA: Bud13p [Saccharomyces cerevisiae S288c]" 89.74 266 100.00 100.00 4.32e-15 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RRM 'Baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae $RES 'Baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $RRM 'recombinant technology' 'Escherichia coli' Escherichia coli Bl21(DE3) 'Plyss 24D' na $RES 'recombinant technology' 'Escherichia coli' Escherichia coli Bl21(DE3) 'Plyss 24D' na stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_new_1 _Saveframe_category sample _Sample_type solution _Details '0.5mM Snu17p-Bud13p stoichiometric complex' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RRM 0.5 mM '[U-13C; U-15N]' $RES 0.5 mM '[U-13C; U-15N]' H2O 93 % 'natural abundance' D2O 7 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address PDBe . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version any loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version any loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.1 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_TALOS _Saveframe_category software _Name TALOS _Version any loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-EDITED_3D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-EDITED 3D NOESY' _Sample_label $sample_new_1 save_ save_13C-_EDITED_3D_NOESY_(ALIPHATICS)_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C- EDITED 3D NOESY (ALIPHATICS)' _Sample_label $sample_new_1 save_ save_13C-EDITED_3D_NOESY_(AROMATICS)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-EDITED 3D NOESY (AROMATICS)' _Sample_label $sample_new_1 save_ save_13C-_EDITED_3D_NOESY_(ALIPHATICS)_F1_15N/13C_FILTERED_4 _Saveframe_category NMR_applied_experiment _Experiment_name '13C- EDITED 3D NOESY (ALIPHATICS) F1 15N/13C FILTERED' _Sample_label $sample_new_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_new_1 _Saveframe_category sample_conditions _Details 'pH [6.3], temp [298.0], pressure [1.0], ionStrength [25.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 25.000 . mM pH 6.300 . pH pressure 1.000 . atm temperature 298.000 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details 'Origin xeasy file /home/kostas/Bud13Snu17/PDBe/res/res.prot' loop_ _Experiment_label '15N-EDITED 3D NOESY' '13C- EDITED 3D NOESY (ALIPHATICS)' '13C-EDITED 3D NOESY (AROMATICS)' '13C- EDITED 3D NOESY (ALIPHATICS) F1 15N/13C FILTERED' stop_ loop_ _Sample_label $sample_new_1 stop_ _Sample_conditions_label $sample_conditions_new_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name RRM _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 25 5 ASN HA H 4.635 0.020 1 2 25 5 ASN CA C 53.217 0.200 1 3 26 6 GLU H H 8.403 0.008 1 4 26 6 GLU HA H 4.201 0.002 1 5 26 6 GLU HB2 H 1.766 0.002 2 6 26 6 GLU HB3 H 1.899 0.001 2 7 26 6 GLU HG2 H 2.119 0.003 2 8 26 6 GLU HG3 H 2.047 0.002 2 9 26 6 GLU CA C 56.451 0.058 1 10 26 6 GLU CB C 30.358 0.030 1 11 26 6 GLU CG C 36.176 0.037 1 12 26 6 GLU N N 121.869 0.011 1 13 27 7 TYR H H 8.158 0.003 1 14 27 7 TYR HA H 4.491 0.021 1 15 27 7 TYR HB2 H 2.981 0.003 2 16 27 7 TYR HB3 H 2.784 0.003 2 17 27 7 TYR HD1 H 6.995 0.003 1 18 27 7 TYR HD2 H 6.995 0.003 1 19 27 7 TYR HE1 H 6.756 0.001 1 20 27 7 TYR HE2 H 6.756 0.001 1 21 27 7 TYR CA C 57.624 0.062 1 22 27 7 TYR CB C 38.306 0.081 1 23 27 7 TYR CD1 C 133.065 0.019 1 24 27 7 TYR CD2 C 133.065 0.019 1 25 27 7 TYR CE1 C 118.239 0.013 1 26 27 7 TYR CE2 C 118.239 0.013 1 27 27 7 TYR N N 120.922 0.011 1 28 28 8 LYS H H 7.955 0.002 1 29 28 8 LYS HA H 4.106 0.005 1 30 28 8 LYS HB2 H 1.569 0.020 2 31 28 8 LYS HB3 H 1.726 0.001 2 32 28 8 LYS HG2 H 1.316 0.008 1 33 28 8 LYS HG3 H 1.316 0.008 1 34 28 8 LYS HD2 H 1.575 0.020 1 35 28 8 LYS HD3 H 1.575 0.020 1 36 28 8 LYS HE2 H 2.925 0.006 1 37 28 8 LYS HE3 H 2.925 0.006 1 38 28 8 LYS CA C 56.396 0.049 1 39 28 8 LYS CB C 33.156 0.021 1 40 28 8 LYS CG C 24.590 0.027 1 41 28 8 LYS CD C 29.001 0.067 1 42 28 8 LYS CE C 42.123 0.002 1 43 28 8 LYS N N 122.165 0.023 1 44 29 9 ASP H H 8.062 0.003 1 45 29 9 ASP HA H 4.508 0.003 1 46 29 9 ASP HB2 H 2.649 0.020 2 47 29 9 ASP HB3 H 2.692 0.001 2 48 29 9 ASP CA C 54.234 0.003 1 49 29 9 ASP CB C 41.103 0.033 1 50 29 9 ASP N N 118.437 0.015 1 51 30 10 ASN H H 8.169 0.006 1 52 30 10 ASN HA H 4.637 0.020 1 53 30 10 ASN HB2 H 2.671 0.020 1 54 30 10 ASN HB3 H 2.671 0.020 1 55 30 10 ASN HD21 H 7.585 0.020 1 56 30 10 ASN HD22 H 6.919 0.020 1 57 30 10 ASN CA C 53.228 0.031 1 58 30 10 ASN CB C 39.042 0.061 1 59 30 10 ASN N N 118.300 0.020 1 60 30 10 ASN ND2 N 112.826 0.002 1 61 31 11 ALA H H 8.487 0.010 1 62 31 11 ALA HA H 4.479 0.020 1 63 31 11 ALA HB H 1.535 0.020 1 64 31 11 ALA CA C 53.136 0.200 1 65 31 11 ALA CB C 20.379 0.200 1 66 31 11 ALA N N 124.197 0.015 1 67 32 12 TYR H H 8.416 0.015 1 68 32 12 TYR HA H 5.295 0.008 1 69 32 12 TYR HB2 H 3.127 0.003 2 70 32 12 TYR HB3 H 2.744 0.029 2 71 32 12 TYR HD1 H 7.030 0.001 1 72 32 12 TYR HD2 H 7.030 0.001 1 73 32 12 TYR HE1 H 6.587 0.002 1 74 32 12 TYR HE2 H 6.587 0.002 1 75 32 12 TYR CA C 57.569 0.072 1 76 32 12 TYR CB C 41.160 0.091 1 77 32 12 TYR CD1 C 133.675 0.068 1 78 32 12 TYR CD2 C 133.675 0.068 1 79 32 12 TYR CE1 C 117.858 0.159 1 80 32 12 TYR CE2 C 117.858 0.159 1 81 32 12 TYR N N 115.066 0.027 1 82 33 13 ILE H H 9.142 0.012 1 83 33 13 ILE HA H 5.002 0.008 1 84 33 13 ILE HB H 1.701 0.012 1 85 33 13 ILE HG12 H 1.087 0.020 2 86 33 13 ILE HG13 H 1.339 0.020 2 87 33 13 ILE HG2 H 0.787 0.015 1 88 33 13 ILE HD1 H 0.741 0.020 1 89 33 13 ILE CA C 59.665 0.200 1 90 33 13 ILE CB C 40.298 0.027 1 91 33 13 ILE CG1 C 25.510 0.200 1 92 33 13 ILE CG2 C 19.071 0.200 1 93 33 13 ILE CD1 C 14.690 0.200 1 94 33 13 ILE N N 111.851 0.037 1 95 34 14 TYR H H 9.119 0.007 1 96 34 14 TYR HA H 4.665 0.020 1 97 34 14 TYR HB2 H 2.704 0.020 2 98 34 14 TYR HB3 H 2.827 0.020 2 99 34 14 TYR HD1 H 6.730 0.001 1 100 34 14 TYR HD2 H 6.730 0.001 1 101 34 14 TYR HE1 H 6.280 0.001 1 102 34 14 TYR HE2 H 6.280 0.001 1 103 34 14 TYR CA C 56.568 0.044 1 104 34 14 TYR CB C 40.638 0.071 1 105 34 14 TYR CD1 C 133.310 0.123 1 106 34 14 TYR CD2 C 133.310 0.123 1 107 34 14 TYR CE1 C 117.671 0.200 1 108 34 14 TYR CE2 C 117.671 0.200 1 109 34 14 TYR N N 123.326 0.032 1 110 35 15 ILE H H 8.392 0.020 1 111 35 15 ILE HA H 4.261 0.020 1 112 35 15 ILE HB H 1.209 0.020 1 113 35 15 ILE HG12 H 0.439 0.005 2 114 35 15 ILE HG13 H 1.102 0.020 2 115 35 15 ILE HG2 H 0.675 0.001 1 116 35 15 ILE HD1 H -0.289 0.006 1 117 35 15 ILE CA C 59.505 0.010 1 118 35 15 ILE CB C 40.110 0.034 1 119 35 15 ILE CG1 C 26.075 0.060 1 120 35 15 ILE CG2 C 18.850 0.004 1 121 35 15 ILE CD1 C 15.111 0.200 1 122 35 15 ILE N N 127.458 0.074 1 123 36 16 GLY H H 9.454 0.005 1 124 36 16 GLY HA2 H 4.772 0.020 2 125 36 16 GLY HA3 H 3.615 0.014 2 126 36 16 GLY CA C 43.169 0.062 1 127 36 16 GLY N N 112.706 0.009 1 128 37 17 ASN H H 8.578 0.020 1 129 37 17 ASN HA H 4.430 0.005 1 130 37 17 ASN HB2 H 2.414 0.020 1 131 37 17 ASN HB3 H 2.414 0.020 1 132 37 17 ASN CA C 52.979 0.080 1 133 37 17 ASN CB C 38.415 0.200 1 134 37 17 ASN N N 115.112 0.200 1 135 38 18 LEU H H 7.854 0.013 1 136 38 18 LEU HA H 4.024 0.020 1 137 38 18 LEU HB2 H 1.070 0.017 2 138 38 18 LEU HB3 H 1.176 0.020 2 139 38 18 LEU HG H 1.189 0.020 1 140 38 18 LEU HD1 H 0.602 0.014 2 141 38 18 LEU HD2 H 0.353 0.009 2 142 38 18 LEU CA C 53.991 0.070 1 143 38 18 LEU CB C 42.682 0.038 1 144 38 18 LEU CG C 26.309 0.089 1 145 38 18 LEU CD1 C 23.706 0.019 2 146 38 18 LEU CD2 C 26.337 0.019 2 147 38 18 LEU N N 115.390 0.064 1 148 39 19 ASN H H 8.740 0.003 1 149 39 19 ASN HA H 4.432 0.020 1 150 39 19 ASN HB2 H 2.788 0.015 2 151 39 19 ASN HB3 H 2.738 0.006 2 152 39 19 ASN HD21 H 8.060 0.005 1 153 39 19 ASN HD22 H 7.141 0.020 1 154 39 19 ASN CA C 53.954 0.200 1 155 39 19 ASN CB C 38.565 0.038 1 156 39 19 ASN N N 122.561 0.055 1 157 39 19 ASN ND2 N 114.527 0.028 1 158 40 20 ARG H H 8.981 0.002 1 159 40 20 ARG HA H 3.922 0.005 1 160 40 20 ARG HB2 H 2.019 0.007 2 161 40 20 ARG HB3 H 1.888 0.003 2 162 40 20 ARG HG2 H 1.591 0.005 2 163 40 20 ARG HG3 H 1.761 0.009 2 164 40 20 ARG HD2 H 3.155 0.020 2 165 40 20 ARG HD3 H 3.225 0.003 2 166 40 20 ARG CA C 58.654 0.105 1 167 40 20 ARG CB C 29.788 0.070 1 168 40 20 ARG CG C 27.573 0.114 1 169 40 20 ARG CD C 43.012 0.126 1 170 40 20 ARG N N 125.995 0.017 1 171 41 21 GLU H H 8.896 0.016 1 172 41 21 GLU HA H 4.283 0.019 1 173 41 21 GLU HB2 H 2.094 0.005 2 174 41 21 GLU HB3 H 1.920 0.006 2 175 41 21 GLU HG2 H 2.282 0.003 2 176 41 21 GLU HG3 H 2.237 0.003 2 177 41 21 GLU CA C 56.731 0.047 1 178 41 21 GLU CB C 29.694 0.046 1 179 41 21 GLU CG C 36.618 0.135 1 180 41 21 GLU N N 117.149 0.013 1 181 42 22 LEU H H 7.317 0.005 1 182 42 22 LEU HA H 4.493 0.005 1 183 42 22 LEU HB2 H 1.291 0.020 2 184 42 22 LEU HB3 H 1.806 0.020 2 185 42 22 LEU HG H 1.720 0.008 1 186 42 22 LEU HD1 H 0.945 0.020 2 187 42 22 LEU HD2 H 0.836 0.020 2 188 42 22 LEU CA C 55.342 0.105 1 189 42 22 LEU CB C 42.108 0.031 1 190 42 22 LEU CG C 27.330 0.111 1 191 42 22 LEU CD1 C 27.232 0.200 2 192 42 22 LEU CD2 C 23.063 0.200 2 193 42 22 LEU N N 119.944 0.041 1 194 43 23 THR H H 9.463 0.020 1 195 43 23 THR HA H 4.413 0.003 1 196 43 23 THR HB H 4.448 0.020 1 197 43 23 THR HG2 H 1.414 0.020 1 198 43 23 THR CA C 59.951 0.049 1 199 43 23 THR CB C 73.005 0.200 1 200 43 23 THR CG2 C 21.770 0.200 1 201 43 23 THR N N 114.403 0.062 1 202 44 24 GLU H H 10.382 0.031 1 203 44 24 GLU HA H 3.547 0.020 1 204 44 24 GLU HG2 H 2.024 0.001 2 205 44 24 GLU HG3 H 2.539 0.004 2 206 44 24 GLU CA C 61.906 0.065 1 207 44 24 GLU CG C 38.019 0.011 1 208 44 24 GLU N N 120.357 0.200 1 209 45 25 GLY HA2 H 3.697 0.020 2 210 45 25 GLY HA3 H 3.879 0.020 2 211 45 25 GLY CA C 47.147 0.008 1 212 46 26 ASP H H 7.484 0.020 1 213 46 26 ASP HA H 4.484 0.003 1 214 46 26 ASP HB2 H 2.664 0.020 2 215 46 26 ASP HB3 H 2.970 0.020 2 216 46 26 ASP CA C 57.870 0.080 1 217 46 26 ASP CB C 42.071 0.200 1 218 46 26 ASP N N 122.709 0.055 1 219 47 27 ILE H H 7.808 0.014 1 220 47 27 ILE HA H 3.561 0.010 1 221 47 27 ILE HB H 1.872 0.020 1 222 47 27 ILE HG12 H 1.587 0.006 2 223 47 27 ILE HG13 H 0.793 0.015 2 224 47 27 ILE HG2 H 0.471 0.020 1 225 47 27 ILE HD1 H 0.486 0.014 1 226 47 27 ILE CA C 65.275 0.052 1 227 47 27 ILE CB C 37.764 0.037 1 228 47 27 ILE CG1 C 28.731 0.058 1 229 47 27 ILE CG2 C 18.336 0.200 1 230 47 27 ILE CD1 C 13.641 0.200 1 231 47 27 ILE N N 118.611 0.021 1 232 48 28 LEU H H 8.775 0.003 1 233 48 28 LEU HA H 3.763 0.004 1 234 48 28 LEU HB2 H 2.009 0.009 2 235 48 28 LEU HB3 H 1.344 0.009 2 236 48 28 LEU HG H 1.664 0.016 1 237 48 28 LEU HD1 H 0.835 0.020 2 238 48 28 LEU HD2 H 0.752 0.006 2 239 48 28 LEU CA C 58.959 0.040 1 240 48 28 LEU CB C 42.425 0.053 1 241 48 28 LEU CG C 27.096 0.031 1 242 48 28 LEU CD1 C 24.716 0.020 2 243 48 28 LEU CD2 C 24.043 0.006 2 244 48 28 LEU N N 119.850 0.024 1 245 49 29 THR H H 8.247 0.001 1 246 49 29 THR HA H 4.029 0.005 1 247 49 29 THR HB H 4.434 0.014 1 248 49 29 THR HG2 H 1.410 0.020 1 249 49 29 THR CA C 67.041 0.004 1 250 49 29 THR CB C 69.068 0.027 1 251 49 29 THR CG2 C 21.869 0.007 1 252 49 29 THR N N 119.660 0.040 1 253 50 30 VAL H H 7.633 0.002 1 254 50 30 VAL HA H 3.848 0.006 1 255 50 30 VAL HB H 2.157 0.010 1 256 50 30 VAL HG1 H 0.500 0.020 2 257 50 30 VAL HG2 H 1.058 0.012 2 258 50 30 VAL CA C 65.537 0.007 1 259 50 30 VAL CB C 33.001 0.200 1 260 50 30 VAL CG1 C 20.763 0.134 2 261 50 30 VAL CG2 C 21.655 0.006 2 262 50 30 VAL N N 117.803 0.033 1 263 51 31 PHE H H 8.962 0.016 1 264 51 31 PHE HA H 3.853 0.020 1 265 51 31 PHE HB2 H 2.883 0.012 2 266 51 31 PHE HB3 H 3.046 0.006 2 267 51 31 PHE HD1 H 7.782 0.020 1 268 51 31 PHE HD2 H 7.782 0.020 1 269 51 31 PHE HE1 H 6.947 0.020 1 270 51 31 PHE HE2 H 6.947 0.020 1 271 51 31 PHE HZ H 7.146 0.020 1 272 51 31 PHE CA C 61.988 0.040 1 273 51 31 PHE CB C 36.982 0.032 1 274 51 31 PHE CD1 C 132.056 0.228 1 275 51 31 PHE CD2 C 132.056 0.228 1 276 51 31 PHE CE1 C 130.343 0.200 1 277 51 31 PHE CE2 C 130.343 0.200 1 278 51 31 PHE N N 113.891 0.048 1 279 52 32 SER H H 7.976 0.001 1 280 52 32 SER HA H 5.378 0.020 1 281 52 32 SER HB2 H 4.046 0.017 1 282 52 32 SER HB3 H 4.046 0.017 1 283 52 32 SER HG H 6.116 0.029 1 284 52 32 SER CA C 61.184 0.067 1 285 52 32 SER CB C 63.862 0.027 1 286 52 32 SER N N 118.797 0.014 1 287 53 33 GLU H H 6.886 0.017 1 288 53 33 GLU HA H 2.154 0.036 1 289 53 33 GLU HB2 H 0.609 0.018 1 290 53 33 GLU HB3 H 0.609 0.018 1 291 53 33 GLU HG2 H 0.448 0.020 1 292 53 33 GLU HG3 H 0.448 0.020 1 293 53 33 GLU CA C 59.362 0.136 1 294 53 33 GLU CB C 27.992 0.077 1 295 53 33 GLU CG C 34.838 0.010 1 296 53 33 GLU N N 121.361 0.022 1 297 54 34 TYR H H 6.274 0.013 1 298 54 34 TYR HA H 4.110 0.009 1 299 54 34 TYR HB2 H 2.200 0.005 2 300 54 34 TYR HB3 H 3.401 0.006 2 301 54 34 TYR HD1 H 6.628 0.002 1 302 54 34 TYR HD2 H 6.628 0.002 1 303 54 34 TYR HE1 H 6.502 0.014 1 304 54 34 TYR HE2 H 6.502 0.014 1 305 54 34 TYR HH H 8.244 0.004 1 306 54 34 TYR CA C 57.046 0.050 1 307 54 34 TYR CB C 38.926 0.182 1 308 54 34 TYR CD1 C 131.898 0.076 1 309 54 34 TYR CD2 C 131.898 0.076 1 310 54 34 TYR CE1 C 117.693 0.238 1 311 54 34 TYR CE2 C 117.693 0.238 1 312 54 34 TYR N N 108.171 0.007 1 313 55 35 GLY H H 7.229 0.015 1 314 55 35 GLY HA2 H 3.662 0.009 2 315 55 35 GLY HA3 H 4.161 0.020 2 316 55 35 GLY CA C 44.483 0.065 1 317 55 35 GLY N N 103.539 0.011 1 318 56 36 VAL H H 8.564 0.024 1 319 56 36 VAL HA H 4.517 0.010 1 320 56 36 VAL HB H 2.072 0.020 1 321 56 36 VAL HG1 H 0.877 0.006 2 322 56 36 VAL HG2 H 1.011 0.020 2 323 56 36 VAL CA C 59.806 0.152 1 324 56 36 VAL CB C 33.898 0.207 1 325 56 36 VAL CG1 C 20.944 0.200 2 326 56 36 VAL CG2 C 21.015 0.200 2 327 56 36 VAL N N 120.607 0.024 1 328 57 37 PRO HA H 4.485 0.012 1 329 57 37 PRO HB2 H 1.578 0.009 2 330 57 37 PRO HB3 H 1.639 0.015 2 331 57 37 PRO HG2 H 1.906 0.020 2 332 57 37 PRO HG3 H 1.414 0.020 2 333 57 37 PRO HD2 H 3.638 0.012 1 334 57 37 PRO HD3 H 3.638 0.012 1 335 57 37 PRO CA C 61.993 0.200 1 336 57 37 PRO CB C 31.498 0.066 1 337 57 37 PRO CG C 28.447 0.100 1 338 57 37 PRO CD C 52.285 0.200 1 339 58 38 VAL H H 9.108 0.012 1 340 58 38 VAL HA H 4.458 0.009 1 341 58 38 VAL HB H 2.172 0.003 1 342 58 38 VAL HG1 H 0.911 0.003 2 343 58 38 VAL HG2 H 0.558 0.007 2 344 58 38 VAL CA C 60.966 0.059 1 345 58 38 VAL CB C 32.878 0.024 1 346 58 38 VAL CG1 C 21.350 0.003 2 347 58 38 VAL CG2 C 18.625 0.004 2 348 58 38 VAL N N 118.511 0.016 1 349 59 39 ASP H H 7.296 0.016 1 350 59 39 ASP HA H 4.915 0.010 1 351 59 39 ASP HB2 H 2.625 0.004 2 352 59 39 ASP HB3 H 2.439 0.011 2 353 59 39 ASP CA C 54.714 0.056 1 354 59 39 ASP CB C 44.261 0.049 1 355 59 39 ASP N N 119.569 0.041 1 356 60 40 VAL H H 8.116 0.003 1 357 60 40 VAL HA H 4.694 0.003 1 358 60 40 VAL HB H 1.910 0.005 1 359 60 40 VAL HG1 H 0.747 0.020 2 360 60 40 VAL HG2 H 0.692 0.001 2 361 60 40 VAL CA C 61.174 0.200 1 362 60 40 VAL CB C 34.344 0.004 1 363 60 40 VAL CG1 C 20.106 0.022 2 364 60 40 VAL CG2 C 21.445 0.004 2 365 60 40 VAL N N 123.888 0.015 1 366 61 41 ILE H H 9.011 0.009 1 367 61 41 ILE HA H 4.330 0.004 1 368 61 41 ILE HB H 1.844 0.005 1 369 61 41 ILE HG12 H 1.095 0.008 2 370 61 41 ILE HG13 H 1.409 0.020 2 371 61 41 ILE HG2 H 0.861 0.005 1 372 61 41 ILE HD1 H 0.830 0.020 1 373 61 41 ILE CA C 60.096 0.200 1 374 61 41 ILE CB C 40.956 0.059 1 375 61 41 ILE CG1 C 27.649 0.031 1 376 61 41 ILE CG2 C 17.911 0.200 1 377 61 41 ILE CD1 C 15.117 0.005 1 378 61 41 ILE N N 128.091 0.065 1 379 62 42 LEU H H 8.987 0.023 1 380 62 42 LEU HA H 4.368 0.020 1 381 62 42 LEU HB2 H 1.874 0.009 2 382 62 42 LEU HB3 H 0.813 0.020 2 383 62 42 LEU HG H 1.250 0.008 1 384 62 42 LEU HD1 H 0.617 0.020 2 385 62 42 LEU HD2 H 0.703 0.020 2 386 62 42 LEU CA C 53.818 0.104 1 387 62 42 LEU CB C 44.206 0.083 1 388 62 42 LEU CG C 27.435 0.070 1 389 62 42 LEU CD1 C 23.468 0.041 2 390 62 42 LEU CD2 C 25.967 0.005 2 391 62 42 LEU N N 130.231 0.025 1 392 63 43 SER H H 8.063 0.020 1 393 63 43 SER HA H 4.066 0.020 1 394 63 43 SER HB2 H 2.728 0.020 2 395 63 43 SER HB3 H 2.768 0.020 2 396 63 43 SER CA C 59.247 0.200 1 397 63 43 SER CB C 62.772 0.065 1 398 63 43 SER N N 122.398 0.020 1 399 64 44 ARG H H 8.165 0.020 1 400 64 44 ARG HA H 4.871 0.003 1 401 64 44 ARG HB2 H 1.206 0.011 2 402 64 44 ARG HB3 H 1.421 0.020 2 403 64 44 ARG HG2 H 1.194 0.020 1 404 64 44 ARG HG3 H 1.194 0.020 1 405 64 44 ARG HD2 H 3.035 0.008 2 406 64 44 ARG HD3 H 3.186 0.011 2 407 64 44 ARG CA C 54.309 0.036 1 408 64 44 ARG CB C 34.014 0.068 1 409 64 44 ARG CG C 28.187 0.006 1 410 64 44 ARG CD C 43.154 0.039 1 411 64 44 ARG N N 125.574 0.039 1 412 65 45 ASP H H 8.596 0.015 1 413 65 45 ASP HA H 4.418 0.001 1 414 65 45 ASP HB2 H 2.587 0.006 2 415 65 45 ASP HB3 H 2.991 0.005 2 416 65 45 ASP CA C 54.692 0.019 1 417 65 45 ASP CB C 43.179 0.029 1 418 65 45 ASP N N 123.192 0.049 1 419 66 46 GLU H H 9.339 0.005 1 420 66 46 GLU HA H 4.022 0.004 1 421 66 46 GLU HB2 H 2.062 0.009 1 422 66 46 GLU HB3 H 2.062 0.009 1 423 66 46 GLU HG2 H 2.311 0.020 1 424 66 46 GLU HG3 H 2.311 0.020 1 425 66 46 GLU CA C 59.032 0.035 1 426 66 46 GLU CB C 29.777 0.009 1 427 66 46 GLU CG C 36.059 0.073 1 428 66 46 GLU N N 128.022 0.022 1 429 67 47 ASN H H 8.854 0.004 1 430 67 47 ASN HA H 4.785 0.001 1 431 67 47 ASN HB2 H 2.984 0.020 2 432 67 47 ASN HB3 H 2.803 0.020 2 433 67 47 ASN HD21 H 7.947 0.004 1 434 67 47 ASN HD22 H 7.069 0.001 1 435 67 47 ASN CA C 55.270 0.200 1 436 67 47 ASN CB C 39.784 0.035 1 437 67 47 ASN N N 115.977 0.022 1 438 67 47 ASN ND2 N 115.232 0.049 1 439 68 48 THR H H 8.516 0.015 1 440 68 48 THR HA H 4.444 0.003 1 441 68 48 THR HB H 4.394 0.007 1 442 68 48 THR HG2 H 1.185 0.001 1 443 68 48 THR CA C 61.725 0.015 1 444 68 48 THR CB C 71.072 0.037 1 445 68 48 THR CG2 C 21.115 0.200 1 446 68 48 THR N N 108.290 0.031 1 447 69 49 GLY H H 8.276 0.002 1 448 69 49 GLY HA2 H 3.784 0.020 2 449 69 49 GLY HA3 H 4.193 0.020 2 450 69 49 GLY CA C 45.608 0.016 1 451 69 49 GLY N N 110.962 0.021 1 452 70 50 GLU H H 7.877 0.002 1 453 70 50 GLU HA H 4.141 0.001 1 454 70 50 GLU HB2 H 1.861 0.020 2 455 70 50 GLU HB3 H 1.998 0.020 2 456 70 50 GLU HG2 H 2.285 0.001 1 457 70 50 GLU HG3 H 2.285 0.001 1 458 70 50 GLU CA C 56.508 0.025 1 459 70 50 GLU CB C 30.853 0.037 1 460 70 50 GLU CG C 36.240 0.005 1 461 70 50 GLU N N 120.351 0.072 1 462 71 51 SER H H 9.030 0.003 1 463 71 51 SER HA H 4.383 0.008 1 464 71 51 SER HB2 H 3.958 0.008 2 465 71 51 SER HB3 H 4.033 0.005 2 466 71 51 SER CA C 58.254 0.200 1 467 71 51 SER CB C 64.323 0.078 1 468 71 51 SER N N 117.698 0.053 1 469 72 52 GLN H H 8.939 0.026 1 470 72 52 GLN HA H 4.516 0.015 1 471 72 52 GLN HB2 H 1.508 0.009 2 472 72 52 GLN HB3 H 2.422 0.003 2 473 72 52 GLN HG2 H 2.203 0.005 2 474 72 52 GLN HG3 H 2.296 0.009 2 475 72 52 GLN HE21 H 7.497 0.002 1 476 72 52 GLN HE22 H 6.956 0.001 1 477 72 52 GLN CA C 55.226 0.064 1 478 72 52 GLN CB C 29.483 0.106 1 479 72 52 GLN CG C 34.657 0.055 1 480 72 52 GLN N N 122.982 0.018 1 481 72 52 GLN NE2 N 112.077 0.042 1 482 73 53 GLY H H 8.880 0.004 1 483 73 53 GLY HA2 H 3.532 0.020 2 484 73 53 GLY HA3 H 4.177 0.020 2 485 73 53 GLY CA C 46.299 0.013 1 486 73 53 GLY N N 106.230 0.028 1 487 74 54 PHE H H 6.927 0.020 1 488 74 54 PHE HA H 5.413 0.008 1 489 74 54 PHE HB2 H 2.637 0.023 2 490 74 54 PHE HB3 H 3.088 0.012 2 491 74 54 PHE HD1 H 6.749 0.008 1 492 74 54 PHE HD2 H 6.749 0.008 1 493 74 54 PHE HE1 H 7.306 0.006 1 494 74 54 PHE HE2 H 7.306 0.006 1 495 74 54 PHE HZ H 6.849 0.002 1 496 74 54 PHE CA C 55.234 0.007 1 497 74 54 PHE CB C 41.128 0.197 1 498 74 54 PHE CD1 C 132.709 0.114 1 499 74 54 PHE CD2 C 132.709 0.114 1 500 74 54 PHE CE1 C 131.296 0.200 1 501 74 54 PHE CE2 C 131.296 0.200 1 502 74 54 PHE CZ C 129.105 0.098 1 503 74 54 PHE N N 112.348 0.030 1 504 75 55 ALA H H 9.101 0.016 1 505 75 55 ALA HA H 4.987 0.020 1 506 75 55 ALA HB H 0.889 0.020 1 507 75 55 ALA CA C 49.428 0.200 1 508 75 55 ALA CB C 24.905 0.200 1 509 75 55 ALA N N 121.911 0.015 1 510 76 56 TYR H H 8.484 0.005 1 511 76 56 TYR HA H 5.638 0.005 1 512 76 56 TYR HB2 H 2.766 0.012 2 513 76 56 TYR HB3 H 2.324 0.020 2 514 76 56 TYR HD1 H 6.772 0.004 1 515 76 56 TYR HD2 H 6.772 0.004 1 516 76 56 TYR HE1 H 6.584 0.020 1 517 76 56 TYR HE2 H 6.584 0.020 1 518 76 56 TYR CA C 55.992 0.003 1 519 76 56 TYR CB C 42.539 0.165 1 520 76 56 TYR CD1 C 132.838 0.200 1 521 76 56 TYR CD2 C 132.838 0.200 1 522 76 56 TYR CE1 C 117.703 0.200 1 523 76 56 TYR CE2 C 117.703 0.200 1 524 76 56 TYR N N 114.462 0.036 1 525 77 57 LEU H H 8.513 0.020 1 526 77 57 LEU HA H 5.117 0.012 1 527 77 57 LEU HB2 H 1.046 0.023 2 528 77 57 LEU HB3 H 0.881 0.009 2 529 77 57 LEU HG H 1.325 0.001 1 530 77 57 LEU HD1 H 0.167 0.007 2 531 77 57 LEU HD2 H -0.372 0.011 2 532 77 57 LEU CA C 54.423 0.072 1 533 77 57 LEU CB C 46.873 0.115 1 534 77 57 LEU CG C 26.422 0.123 1 535 77 57 LEU CD1 C 27.292 0.027 2 536 77 57 LEU CD2 C 24.525 0.010 2 537 77 57 LEU N N 122.850 0.017 1 538 78 58 LYS H H 8.443 0.006 1 539 78 58 LYS HA H 4.547 0.020 1 540 78 58 LYS HB2 H 0.919 0.011 2 541 78 58 LYS HB3 H 0.178 0.009 2 542 78 58 LYS HD2 H 1.335 0.012 2 543 78 58 LYS HD3 H 1.115 0.019 2 544 78 58 LYS HE2 H 2.720 0.003 1 545 78 58 LYS HE3 H 2.720 0.003 1 546 78 58 LYS CA C 54.350 0.082 1 547 78 58 LYS CB C 36.491 0.089 1 548 78 58 LYS CD C 29.602 0.038 1 549 78 58 LYS CE C 42.214 0.025 1 550 78 58 LYS N N 126.547 0.017 1 551 79 59 TYR H H 9.069 0.020 1 552 79 59 TYR HA H 5.052 0.020 1 553 79 59 TYR HB2 H 3.144 0.039 2 554 79 59 TYR HB3 H 2.566 0.020 2 555 79 59 TYR HD1 H 6.569 0.020 1 556 79 59 TYR HD2 H 6.569 0.020 1 557 79 59 TYR HE1 H 6.289 0.020 1 558 79 59 TYR HE2 H 6.289 0.020 1 559 79 59 TYR HH H 8.952 0.002 1 560 79 59 TYR CA C 58.046 0.127 1 561 79 59 TYR CB C 42.610 0.019 1 562 79 59 TYR CD1 C 133.898 0.036 1 563 79 59 TYR CD2 C 133.898 0.036 1 564 79 59 TYR CE1 C 117.902 0.028 1 565 79 59 TYR CE2 C 117.902 0.028 1 566 79 59 TYR N N 126.950 0.089 1 567 80 60 GLU H H 8.854 0.003 1 568 80 60 GLU HA H 3.881 0.004 1 569 80 60 GLU HB2 H 2.015 0.020 2 570 80 60 GLU HB3 H 2.115 0.001 2 571 80 60 GLU HG2 H 2.195 0.020 1 572 80 60 GLU HG3 H 2.195 0.020 1 573 80 60 GLU CA C 59.066 0.200 1 574 80 60 GLU CB C 31.180 0.067 1 575 80 60 GLU CG C 36.481 0.200 1 576 80 60 GLU N N 120.278 0.022 1 577 81 61 ASP H H 8.002 0.020 1 578 81 61 ASP HA H 4.807 0.020 1 579 81 61 ASP HB2 H 2.393 0.020 2 580 81 61 ASP HB3 H 2.977 0.020 2 581 81 61 ASP CA C 51.465 0.200 1 582 81 61 ASP CB C 42.980 0.088 1 583 81 61 ASP N N 117.660 0.060 1 584 82 62 GLN H H 9.019 0.007 1 585 82 62 GLN HA H 4.262 0.004 1 586 82 62 GLN HB2 H 2.094 0.013 2 587 82 62 GLN HB3 H 2.116 0.002 2 588 82 62 GLN HG2 H 2.404 0.005 2 589 82 62 GLN HG3 H 2.483 0.007 2 590 82 62 GLN HE21 H 7.363 0.020 1 591 82 62 GLN HE22 H 6.611 0.005 1 592 82 62 GLN CA C 58.706 0.200 1 593 82 62 GLN CB C 27.724 0.041 1 594 82 62 GLN CG C 33.432 0.022 1 595 82 62 GLN N N 126.569 0.031 1 596 82 62 GLN NE2 N 110.768 0.023 1 597 83 63 ARG H H 8.792 0.005 1 598 83 63 ARG HA H 3.574 0.013 1 599 83 63 ARG HB2 H 0.552 0.031 2 600 83 63 ARG HB3 H 1.132 0.010 2 601 83 63 ARG HG2 H 1.423 0.020 1 602 83 63 ARG HG3 H 1.423 0.020 1 603 83 63 ARG HD2 H 2.938 0.020 1 604 83 63 ARG HD3 H 2.938 0.020 1 605 83 63 ARG HE H 7.316 0.020 1 606 83 63 ARG CA C 58.850 0.102 1 607 83 63 ARG CB C 28.555 0.104 1 608 83 63 ARG CG C 25.389 0.200 1 609 83 63 ARG CD C 43.148 0.200 1 610 83 63 ARG N N 120.391 0.039 1 611 83 63 ARG NE N 82.577 0.065 1 612 84 64 SER H H 8.198 0.022 1 613 84 64 SER HA H 3.655 0.016 1 614 84 64 SER HB2 H 3.123 0.001 2 615 84 64 SER HB3 H 1.770 0.003 2 616 84 64 SER HG H 5.763 0.020 1 617 84 64 SER CA C 63.552 0.201 1 618 84 64 SER CB C 61.967 0.052 1 619 84 64 SER N N 114.891 0.033 1 620 85 65 THR H H 7.719 0.004 1 621 85 65 THR HA H 3.726 0.001 1 622 85 65 THR HB H 4.112 0.004 1 623 85 65 THR HG2 H 1.591 0.001 1 624 85 65 THR CA C 66.055 0.090 1 625 85 65 THR CB C 68.451 0.085 1 626 85 65 THR CG2 C 23.248 0.015 1 627 85 65 THR N N 110.975 0.018 1 628 86 66 ILE H H 6.655 0.010 1 629 86 66 ILE HA H 3.626 0.014 1 630 86 66 ILE HB H 2.177 0.011 1 631 86 66 ILE HG12 H 1.131 0.006 2 632 86 66 ILE HG13 H 1.624 0.010 2 633 86 66 ILE HG2 H 0.919 0.014 1 634 86 66 ILE HD1 H 0.904 0.020 1 635 86 66 ILE CA C 64.362 0.065 1 636 86 66 ILE CB C 38.857 0.087 1 637 86 66 ILE CG1 C 28.695 0.061 1 638 86 66 ILE CG2 C 17.164 0.021 1 639 86 66 ILE CD1 C 13.948 0.006 1 640 86 66 ILE N N 123.554 0.018 1 641 87 67 LEU H H 6.830 0.005 1 642 87 67 LEU HA H 3.581 0.020 1 643 87 67 LEU HB2 H 2.186 0.018 2 644 87 67 LEU HB3 H 1.148 0.020 2 645 87 67 LEU HG H 1.930 0.020 1 646 87 67 LEU HD1 H 1.131 0.015 2 647 87 67 LEU HD2 H 0.850 0.016 2 648 87 67 LEU CA C 57.520 0.095 1 649 87 67 LEU CB C 41.980 0.093 1 650 87 67 LEU CG C 25.738 0.192 1 651 87 67 LEU CD1 C 26.456 0.013 2 652 87 67 LEU CD2 C 24.604 0.105 2 653 87 67 LEU N N 113.215 0.031 1 654 88 68 ALA H H 8.169 0.001 1 655 88 68 ALA HA H 3.377 0.020 1 656 88 68 ALA HB H 1.717 0.020 1 657 88 68 ALA CA C 55.538 0.029 1 658 88 68 ALA CB C 19.391 0.012 1 659 88 68 ALA N N 120.425 0.017 1 660 89 69 VAL H H 8.163 0.020 1 661 89 69 VAL HA H 3.168 0.003 1 662 89 69 VAL HB H 1.835 0.003 1 663 89 69 VAL HG1 H 0.819 0.009 2 664 89 69 VAL HG2 H 0.279 0.001 2 665 89 69 VAL CA C 66.920 0.020 1 666 89 69 VAL CB C 31.856 0.012 1 667 89 69 VAL CG1 C 21.086 0.011 2 668 89 69 VAL CG2 C 22.920 0.003 2 669 89 69 VAL N N 119.084 0.008 1 670 90 70 ASP H H 8.166 0.005 1 671 90 70 ASP HA H 3.870 0.002 1 672 90 70 ASP HB2 H 0.943 0.020 2 673 90 70 ASP HB3 H 1.893 0.020 2 674 90 70 ASP CA C 57.401 0.016 1 675 90 70 ASP CB C 38.933 0.014 1 676 90 70 ASP N N 116.840 0.029 1 677 91 71 ASN H H 7.524 0.007 1 678 91 71 ASN HA H 4.952 0.020 1 679 91 71 ASN HB2 H 2.226 0.001 2 680 91 71 ASN HB3 H 2.433 0.020 2 681 91 71 ASN CA C 55.562 0.087 1 682 91 71 ASN CB C 41.923 0.084 1 683 91 71 ASN N N 110.808 0.022 1 684 92 72 LEU H H 8.374 0.020 1 685 92 72 LEU HA H 4.657 0.004 1 686 92 72 LEU HB2 H 1.180 0.029 2 687 92 72 LEU HB3 H 1.864 0.009 2 688 92 72 LEU HG H 0.986 0.002 1 689 92 72 LEU HD1 H -0.030 0.009 2 690 92 72 LEU HD2 H 0.167 0.006 2 691 92 72 LEU CA C 54.240 0.189 1 692 92 72 LEU CB C 42.445 0.110 1 693 92 72 LEU CG C 27.114 0.109 1 694 92 72 LEU CD1 C 26.141 0.050 2 695 92 72 LEU CD2 C 23.065 0.005 2 696 92 72 LEU N N 116.405 0.031 1 697 93 73 ASN H H 6.944 0.006 1 698 93 73 ASN HA H 4.389 0.001 1 699 93 73 ASN HB2 H 2.864 0.020 2 700 93 73 ASN HB3 H 3.059 0.010 2 701 93 73 ASN HD21 H 8.053 0.003 1 702 93 73 ASN HD22 H 7.347 0.004 1 703 93 73 ASN CA C 56.670 0.045 1 704 93 73 ASN CB C 39.455 0.053 1 705 93 73 ASN N N 118.416 0.060 1 706 93 73 ASN ND2 N 116.166 0.116 1 707 94 74 GLY H H 9.381 0.012 1 708 94 74 GLY HA2 H 4.408 0.020 2 709 94 74 GLY HA3 H 3.603 0.020 2 710 94 74 GLY CA C 45.760 0.016 1 711 94 74 GLY N N 116.394 0.008 1 712 95 75 PHE H H 8.215 0.018 1 713 95 75 PHE HA H 4.290 0.008 1 714 95 75 PHE HB2 H 2.696 0.004 2 715 95 75 PHE HB3 H 3.220 0.006 2 716 95 75 PHE HD1 H 6.837 0.009 1 717 95 75 PHE HD2 H 6.837 0.009 1 718 95 75 PHE HE1 H 7.327 0.004 1 719 95 75 PHE HE2 H 7.327 0.004 1 720 95 75 PHE HZ H 7.401 0.020 1 721 95 75 PHE CA C 58.813 0.049 1 722 95 75 PHE CB C 41.560 0.162 1 723 95 75 PHE CD1 C 131.597 0.213 1 724 95 75 PHE CD2 C 131.597 0.213 1 725 95 75 PHE CE1 C 131.534 0.200 1 726 95 75 PHE CE2 C 131.534 0.200 1 727 95 75 PHE CZ C 129.656 0.200 1 728 95 75 PHE N N 123.354 0.026 1 729 96 76 LYS H H 7.685 0.020 1 730 96 76 LYS HA H 4.572 0.019 1 731 96 76 LYS HB2 H 1.440 0.020 2 732 96 76 LYS HB3 H 1.136 0.011 2 733 96 76 LYS HG2 H 1.321 0.006 2 734 96 76 LYS HG3 H 0.798 0.009 2 735 96 76 LYS HD2 H 1.441 0.020 2 736 96 76 LYS HD3 H 1.539 0.006 2 737 96 76 LYS HE2 H 2.861 0.003 1 738 96 76 LYS HE3 H 2.861 0.003 1 739 96 76 LYS CA C 56.393 0.069 1 740 96 76 LYS CB C 33.043 0.024 1 741 96 76 LYS CG C 25.680 0.036 1 742 96 76 LYS CD C 29.533 0.187 1 743 96 76 LYS CE C 41.945 0.200 1 744 96 76 LYS N N 127.135 0.024 1 745 97 77 ILE H H 8.081 0.013 1 746 97 77 ILE HA H 4.360 0.006 1 747 97 77 ILE HB H 1.907 0.008 1 748 97 77 ILE HG12 H 1.740 0.008 2 749 97 77 ILE HG13 H 1.333 0.010 2 750 97 77 ILE HG2 H 1.019 0.001 1 751 97 77 ILE HD1 H 1.014 0.001 1 752 97 77 ILE CA C 60.107 0.053 1 753 97 77 ILE CB C 40.016 0.017 1 754 97 77 ILE CG1 C 27.115 0.030 1 755 97 77 ILE CG2 C 17.006 0.011 1 756 97 77 ILE CD1 C 13.678 0.018 1 757 97 77 ILE N N 121.600 0.025 1 758 98 78 GLY HA2 H 3.955 0.020 2 759 98 78 GLY HA3 H 3.743 0.020 2 760 98 78 GLY CA C 47.108 0.010 1 761 99 79 GLY H H 8.642 0.009 1 762 99 79 GLY HA2 H 3.560 0.020 2 763 99 79 GLY HA3 H 4.173 0.020 2 764 99 79 GLY CA C 44.990 0.060 1 765 99 79 GLY N N 104.157 0.200 1 766 100 80 ARG H H 7.385 0.008 1 767 100 80 ARG HA H 4.649 0.010 1 768 100 80 ARG HB2 H 1.808 0.004 2 769 100 80 ARG HB3 H 1.971 0.008 2 770 100 80 ARG HG2 H 1.582 0.007 2 771 100 80 ARG HG3 H 1.535 0.005 2 772 100 80 ARG HD2 H 2.904 0.007 2 773 100 80 ARG HD3 H 3.058 0.006 2 774 100 80 ARG CA C 54.666 0.035 1 775 100 80 ARG CB C 33.424 0.105 1 776 100 80 ARG CG C 27.568 0.078 1 777 100 80 ARG CD C 43.213 0.067 1 778 100 80 ARG N N 119.414 0.023 1 779 101 81 ALA H H 8.087 0.018 1 780 101 81 ALA HA H 4.065 0.020 1 781 101 81 ALA HB H 1.143 0.020 1 782 101 81 ALA CA C 51.401 0.014 1 783 101 81 ALA CB C 19.061 0.002 1 784 101 81 ALA N N 121.610 0.023 1 785 102 82 LEU H H 8.741 0.008 1 786 102 82 LEU HA H 4.369 0.015 1 787 102 82 LEU HB2 H 1.300 0.006 2 788 102 82 LEU HB3 H 2.437 0.020 2 789 102 82 LEU HG H 2.280 0.003 1 790 102 82 LEU HD1 H 1.099 0.011 2 791 102 82 LEU HD2 H 0.901 0.008 2 792 102 82 LEU CA C 56.070 0.194 1 793 102 82 LEU CB C 43.217 0.102 1 794 102 82 LEU CG C 27.069 0.154 1 795 102 82 LEU CD1 C 26.355 0.054 2 796 102 82 LEU CD2 C 23.670 0.011 2 797 102 82 LEU N N 125.731 0.153 1 798 103 83 LYS H H 7.833 0.020 1 799 103 83 LYS HA H 5.002 0.011 1 800 103 83 LYS HB2 H 1.729 0.010 1 801 103 83 LYS HB3 H 1.729 0.010 1 802 103 83 LYS HG2 H 1.457 0.020 2 803 103 83 LYS HG3 H 1.444 0.024 2 804 103 83 LYS HD2 H 1.724 0.001 2 805 103 83 LYS HD3 H 1.814 0.008 2 806 103 83 LYS HE2 H 2.986 0.009 1 807 103 83 LYS HE3 H 2.986 0.009 1 808 103 83 LYS CA C 54.518 0.004 1 809 103 83 LYS CB C 34.026 0.053 1 810 103 83 LYS CG C 24.967 0.180 1 811 103 83 LYS CD C 29.069 0.069 1 812 103 83 LYS N N 123.850 0.042 1 813 104 84 ILE H H 8.758 0.020 1 814 104 84 ILE HA H 5.556 0.024 1 815 104 84 ILE HB H 1.726 0.018 1 816 104 84 ILE HG12 H 1.246 0.011 2 817 104 84 ILE HG13 H 1.461 0.003 2 818 104 84 ILE HG2 H 0.906 0.010 1 819 104 84 ILE HD1 H 1.023 0.020 1 820 104 84 ILE CA C 58.091 0.057 1 821 104 84 ILE CB C 40.007 0.056 1 822 104 84 ILE CG1 C 27.623 0.165 1 823 104 84 ILE CG2 C 19.900 0.023 1 824 104 84 ILE CD1 C 15.535 0.017 1 825 104 84 ILE N N 125.962 0.053 1 826 105 85 ASP H H 8.921 0.006 1 827 105 85 ASP HA H 5.072 0.003 1 828 105 85 ASP HB2 H 2.418 0.001 2 829 105 85 ASP HB3 H 2.774 0.001 2 830 105 85 ASP CA C 52.522 0.022 1 831 105 85 ASP CB C 45.450 0.013 1 832 105 85 ASP N N 123.880 0.016 1 833 106 86 HIS H H 8.806 0.020 1 834 106 86 HIS HA H 4.532 0.020 1 835 106 86 HIS HB2 H 2.804 0.020 2 836 106 86 HIS HB3 H 3.039 0.020 2 837 106 86 HIS HE1 H 7.416 0.009 1 838 106 86 HIS CA C 58.145 0.007 1 839 106 86 HIS CB C 30.765 0.063 1 840 106 86 HIS CE1 C 137.408 0.199 1 841 106 86 HIS N N 121.364 0.021 1 842 107 87 THR H H 7.766 0.008 1 843 107 87 THR HA H 4.783 0.020 1 844 107 87 THR HB H 4.086 0.020 1 845 107 87 THR HG2 H 1.222 0.020 1 846 107 87 THR CA C 60.149 0.200 1 847 107 87 THR CB C 70.005 0.054 1 848 107 87 THR CG2 C 20.504 0.007 1 849 107 87 THR N N 114.294 0.024 1 850 108 88 PHE H H 8.380 0.018 1 851 108 88 PHE HA H 4.801 0.002 1 852 108 88 PHE HB2 H 3.212 0.020 2 853 108 88 PHE HB3 H 2.937 0.020 2 854 108 88 PHE HD1 H 7.279 0.004 1 855 108 88 PHE HD2 H 7.279 0.004 1 856 108 88 PHE CA C 57.677 0.200 1 857 108 88 PHE CB C 39.111 0.035 1 858 108 88 PHE CD1 C 131.657 0.049 1 859 108 88 PHE CD2 C 131.657 0.049 1 860 108 88 PHE N N 124.590 0.046 1 861 109 89 TYR H H 8.163 0.002 1 862 109 89 TYR HA H 3.996 0.008 1 863 109 89 TYR HB2 H 2.529 0.001 2 864 109 89 TYR HB3 H 2.037 0.020 2 865 109 89 TYR HD1 H 5.926 0.001 1 866 109 89 TYR HD2 H 5.926 0.001 1 867 109 89 TYR HE1 H 6.129 0.004 1 868 109 89 TYR HE2 H 6.129 0.004 1 869 109 89 TYR CA C 59.066 0.065 1 870 109 89 TYR CB C 39.872 0.046 1 871 109 89 TYR CD1 C 132.057 0.037 1 872 109 89 TYR CD2 C 132.057 0.037 1 873 109 89 TYR CE1 C 117.186 0.200 1 874 109 89 TYR CE2 C 117.186 0.200 1 875 109 89 TYR N N 124.864 0.019 1 876 110 90 ARG H H 7.019 0.008 1 877 110 90 ARG HA H 4.036 0.004 1 878 110 90 ARG HB2 H 1.392 0.020 2 879 110 90 ARG HB3 H 1.536 0.020 2 880 110 90 ARG HG2 H 1.462 0.015 2 881 110 90 ARG HG3 H 1.486 0.006 2 882 110 90 ARG HD2 H 3.118 0.015 1 883 110 90 ARG HD3 H 3.118 0.015 1 884 110 90 ARG CA C 52.227 0.021 1 885 110 90 ARG CB C 31.372 0.039 1 886 110 90 ARG CG C 26.849 0.031 1 887 110 90 ARG CD C 43.502 0.050 1 888 110 90 ARG N N 125.306 0.036 1 889 111 91 PRO HA H 3.932 0.020 1 890 111 91 PRO HB2 H 2.015 0.011 2 891 111 91 PRO HB3 H 1.698 0.008 2 892 111 91 PRO HG2 H 1.657 0.014 2 893 111 91 PRO HG3 H 1.723 0.003 2 894 111 91 PRO HD2 H 2.718 0.004 2 895 111 91 PRO HD3 H 3.099 0.016 2 896 111 91 PRO CA C 62.384 0.121 1 897 111 91 PRO CB C 32.051 0.048 1 898 111 91 PRO CG C 27.197 0.071 1 899 111 91 PRO CD C 50.300 0.020 1 900 112 92 LYS H H 8.146 0.002 1 901 112 92 LYS HA H 4.198 0.012 1 902 112 92 LYS HB2 H 1.768 0.001 2 903 112 92 LYS HB3 H 1.667 0.019 2 904 112 92 LYS HG2 H 1.348 0.020 2 905 112 92 LYS HG3 H 1.391 0.020 2 906 112 92 LYS HD2 H 1.641 0.003 1 907 112 92 LYS HD3 H 1.641 0.003 1 908 112 92 LYS HE2 H 2.963 0.015 1 909 112 92 LYS HE3 H 2.963 0.015 1 910 112 92 LYS CA C 56.163 0.129 1 911 112 92 LYS CB C 32.971 0.030 1 912 112 92 LYS CG C 24.643 0.088 1 913 112 92 LYS CD C 29.058 0.011 1 914 112 92 LYS CE C 42.125 0.008 1 915 112 92 LYS N N 121.707 0.138 1 916 113 93 ARG H H 7.901 0.008 1 917 113 93 ARG HA H 4.131 0.009 1 918 113 93 ARG HB2 H 1.653 0.011 2 919 113 93 ARG HB3 H 1.795 0.016 2 920 113 93 ARG HG2 H 1.524 0.020 1 921 113 93 ARG HG3 H 1.524 0.020 1 922 113 93 ARG HD2 H 3.143 0.010 1 923 113 93 ARG HD3 H 3.143 0.010 1 924 113 93 ARG CA C 57.283 0.024 1 925 113 93 ARG CB C 31.645 0.078 1 926 113 93 ARG CG C 27.306 0.082 1 927 113 93 ARG CD C 43.381 0.105 1 928 113 93 ARG N N 128.214 0.019 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details 'Origin xeasy file /home/kostas/Bud13Snu17/PDBe/res/res.prot' loop_ _Experiment_label '15N-EDITED 3D NOESY' '13C- EDITED 3D NOESY (ALIPHATICS)' '13C-EDITED 3D NOESY (AROMATICS)' '13C- EDITED 3D NOESY (ALIPHATICS) F1 15N/13C FILTERED' stop_ loop_ _Sample_label $sample_new_1 stop_ _Sample_conditions_label $sample_conditions_new_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name RES _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 1 222 5 ASN H H 8.569 0.009 1 2 222 5 ASN HA H 5.225 0.002 1 3 222 5 ASN HB2 H 2.408 0.020 2 4 222 5 ASN HB3 H 2.597 0.020 2 5 222 5 ASN CA C 52.352 0.039 1 6 222 5 ASN CB C 36.941 0.155 1 7 222 5 ASN N N 113.225 0.059 1 8 223 6 ARG H H 9.802 0.024 1 9 223 6 ARG HA H 3.628 0.012 1 10 223 6 ARG HB2 H 0.147 0.020 2 11 223 6 ARG HB3 H 0.357 0.030 2 12 223 6 ARG HG2 H -0.490 0.010 2 13 223 6 ARG HG3 H -0.082 0.020 2 14 223 6 ARG HD2 H 1.082 0.007 2 15 223 6 ARG HD3 H 1.985 0.015 2 16 223 6 ARG HE H 8.305 0.008 1 17 223 6 ARG CA C 57.855 0.095 1 18 223 6 ARG CB C 28.148 0.233 1 19 223 6 ARG CG C 23.649 0.153 1 20 223 6 ARG CD C 42.387 0.124 1 21 223 6 ARG N N 119.827 0.013 1 22 223 6 ARG NE N 85.147 0.026 1 23 224 7 PHE H H 7.410 0.004 1 24 224 7 PHE HA H 4.938 0.020 1 25 224 7 PHE HB2 H 2.306 0.004 2 26 224 7 PHE HB3 H 3.358 0.002 2 27 224 7 PHE HD1 H 7.002 0.001 1 28 224 7 PHE HD2 H 7.002 0.001 1 29 224 7 PHE HE1 H 7.304 0.020 1 30 224 7 PHE HE2 H 7.304 0.020 1 31 224 7 PHE HZ H 7.142 0.020 1 32 224 7 PHE CA C 56.369 0.036 1 33 224 7 PHE CB C 41.614 0.083 1 34 224 7 PHE CD1 C 133.040 0.044 1 35 224 7 PHE CD2 C 133.040 0.044 1 36 224 7 PHE CE1 C 130.895 0.200 1 37 224 7 PHE CE2 C 130.895 0.200 1 38 224 7 PHE N N 117.840 0.045 1 39 225 8 ALA H H 7.909 0.020 1 40 225 8 ALA HA H 4.169 0.020 1 41 225 8 ALA HB H 1.458 0.020 1 42 225 8 ALA CA C 53.014 0.039 1 43 225 8 ALA CB C 16.718 0.003 1 44 225 8 ALA N N 122.309 0.003 1 45 226 9 ILE H H 8.138 0.005 1 46 226 9 ILE HA H 3.922 0.005 1 47 226 9 ILE HB H 1.286 0.001 1 48 226 9 ILE HG12 H 1.534 0.008 2 49 226 9 ILE HG13 H 0.873 0.014 2 50 226 9 ILE HG2 H 0.733 0.005 1 51 226 9 ILE HD1 H 0.598 0.020 1 52 226 9 ILE CA C 62.104 0.074 1 53 226 9 ILE CB C 39.627 0.043 1 54 226 9 ILE CG1 C 29.197 0.063 1 55 226 9 ILE CG2 C 17.370 0.013 1 56 226 9 ILE CD1 C 14.582 0.034 1 57 226 9 ILE N N 119.703 0.025 1 58 227 10 MET H H 8.625 0.003 1 59 227 10 MET HA H 4.639 0.005 1 60 227 10 MET HB2 H 1.923 0.006 2 61 227 10 MET HB3 H 1.999 0.016 2 62 227 10 MET HG2 H 2.589 0.004 2 63 227 10 MET HG3 H 2.802 0.003 2 64 227 10 MET CA C 52.996 0.120 1 65 227 10 MET CB C 31.660 0.075 1 66 227 10 MET CG C 32.454 0.052 1 67 227 10 MET N N 129.029 0.014 1 68 228 11 PRO HA H 4.085 0.004 1 69 228 11 PRO HB2 H 1.993 0.020 2 70 228 11 PRO HB3 H 1.873 0.001 2 71 228 11 PRO HG2 H 1.767 0.020 2 72 228 11 PRO HG3 H 1.946 0.002 2 73 228 11 PRO HD2 H 3.562 0.005 2 74 228 11 PRO HD3 H 3.787 0.011 2 75 228 11 PRO CA C 62.723 0.019 1 76 228 11 PRO CB C 33.529 0.114 1 77 228 11 PRO CG C 27.104 0.015 1 78 228 11 PRO CD C 50.642 0.003 1 79 229 12 GLY H H 8.935 0.010 1 80 229 12 GLY HA2 H 4.276 0.001 1 81 229 12 GLY HA3 H 4.276 0.001 1 82 229 12 GLY CA C 45.608 0.020 1 83 229 12 GLY N N 109.888 0.025 1 84 230 13 SER H H 8.699 0.004 1 85 230 13 SER HA H 4.253 0.020 1 86 230 13 SER HB2 H 4.017 0.020 1 87 230 13 SER HB3 H 4.017 0.020 1 88 230 13 SER CA C 61.097 0.001 1 89 230 13 SER CB C 63.355 0.007 1 90 230 13 SER N N 117.271 0.009 1 91 231 14 ARG H H 8.957 0.011 1 92 231 14 ARG HA H 4.373 0.014 1 93 231 14 ARG HB2 H 1.764 0.014 2 94 231 14 ARG HB3 H 1.987 0.020 2 95 231 14 ARG HG2 H 1.703 0.016 2 96 231 14 ARG HG3 H 1.679 0.007 2 97 231 14 ARG HD2 H 3.160 0.010 2 98 231 14 ARG HD3 H 3.189 0.004 2 99 231 14 ARG CA C 55.230 0.009 1 100 231 14 ARG CB C 29.064 0.160 1 101 231 14 ARG CG C 27.351 0.070 1 102 231 14 ARG CD C 42.423 0.160 1 103 231 14 ARG N N 118.298 0.005 1 104 232 15 TRP H H 7.748 0.003 1 105 232 15 TRP HA H 5.229 0.010 1 106 232 15 TRP HB2 H 2.777 0.020 2 107 232 15 TRP HB3 H 3.402 0.011 2 108 232 15 TRP HD1 H 7.989 0.002 1 109 232 15 TRP HE1 H 10.367 0.020 1 110 232 15 TRP HE3 H 7.586 0.008 1 111 232 15 TRP HZ2 H 6.677 0.007 1 112 232 15 TRP HZ3 H 7.155 0.009 1 113 232 15 TRP HH2 H 7.000 0.007 1 114 232 15 TRP CA C 57.633 0.052 1 115 232 15 TRP CB C 28.131 0.123 1 116 232 15 TRP CD1 C 126.939 0.200 1 117 232 15 TRP CE3 C 121.166 0.102 1 118 232 15 TRP CZ2 C 113.892 0.329 1 119 232 15 TRP CZ3 C 122.917 0.088 1 120 232 15 TRP CH2 C 125.540 0.072 1 121 232 15 TRP N N 119.732 0.011 1 122 232 15 TRP NE1 N 135.753 0.014 1 123 233 16 ASP H H 7.567 0.006 1 124 233 16 ASP HA H 4.251 0.005 1 125 233 16 ASP HB2 H 2.538 0.004 2 126 233 16 ASP HB3 H 2.855 0.002 2 127 233 16 ASP CA C 53.439 0.058 1 128 233 16 ASP CB C 40.002 0.030 1 129 233 16 ASP N N 128.547 0.043 1 130 234 17 GLY H H 4.616 0.006 1 131 234 17 GLY HA2 H 3.135 0.005 1 132 234 17 GLY HA3 H 3.135 0.005 1 133 234 17 GLY CA C 44.109 0.041 1 134 234 17 GLY N N 123.208 0.037 1 135 235 18 VAL H H 6.772 0.002 1 136 235 18 VAL HA H 3.798 0.001 1 137 235 18 VAL HB H 2.081 0.010 1 138 235 18 VAL HG1 H 0.813 0.003 2 139 235 18 VAL HG2 H 0.610 0.002 2 140 235 18 VAL CA C 61.979 0.027 1 141 235 18 VAL CB C 31.713 0.033 1 142 235 18 VAL CG1 C 20.313 0.042 2 143 235 18 VAL CG2 C 21.185 0.008 2 144 235 18 VAL N N 122.109 0.032 1 145 236 19 HIS H H 8.767 0.003 1 146 236 19 HIS HA H 5.348 0.020 1 147 236 19 HIS HB2 H 3.325 0.020 1 148 236 19 HIS HB3 H 3.325 0.020 1 149 236 19 HIS HD2 H 7.383 0.020 1 150 236 19 HIS HE1 H 8.854 0.011 1 151 236 19 HIS CA C 54.888 0.020 1 152 236 19 HIS CB C 28.734 0.042 1 153 236 19 HIS CD2 C 120.946 0.200 1 154 236 19 HIS CE1 C 137.252 0.104 1 155 236 19 HIS N N 126.628 0.014 1 156 237 20 ARG H H 10.985 0.011 1 157 237 20 ARG HA H 4.011 0.012 1 158 237 20 ARG HB2 H -0.094 0.028 2 159 237 20 ARG HB3 H 1.558 0.013 2 160 237 20 ARG HG2 H 1.175 0.007 1 161 237 20 ARG HG3 H 1.175 0.007 1 162 237 20 ARG HD2 H 2.654 0.020 1 163 237 20 ARG HD3 H 2.654 0.020 1 164 237 20 ARG HE H 7.483 0.020 1 165 237 20 ARG CA C 54.892 0.049 1 166 237 20 ARG CB C 30.008 0.033 1 167 237 20 ARG CG C 28.037 0.353 1 168 237 20 ARG CD C 42.023 0.200 1 169 237 20 ARG N N 134.091 0.072 1 170 237 20 ARG NE N 83.120 0.054 1 171 238 21 SER H H 7.853 0.015 1 172 238 21 SER HA H 4.366 0.010 1 173 238 21 SER HB2 H 3.133 0.020 2 174 238 21 SER HB3 H 4.005 0.008 2 175 238 21 SER CA C 55.962 0.200 1 176 238 21 SER CB C 64.931 0.122 1 177 238 21 SER N N 115.716 0.040 1 178 239 22 ASN H H 9.418 0.007 1 179 239 22 ASN HA H 4.831 0.002 1 180 239 22 ASN HB2 H 2.575 0.001 2 181 239 22 ASN HB3 H 3.480 0.005 2 182 239 22 ASN HD21 H 7.886 0.004 1 183 239 22 ASN HD22 H 7.392 0.020 1 184 239 22 ASN CA C 53.659 0.044 1 185 239 22 ASN CB C 38.288 0.070 1 186 239 22 ASN N N 126.368 0.047 1 187 239 22 ASN ND2 N 110.430 0.079 1 188 240 23 GLY H H 9.411 0.008 1 189 240 23 GLY HA2 H 3.845 0.020 2 190 240 23 GLY HA3 H 4.582 0.020 2 191 240 23 GLY CA C 44.859 0.046 1 192 240 23 GLY N N 108.533 0.037 1 193 241 24 PHE H H 8.674 0.005 1 194 241 24 PHE HA H 3.798 0.001 1 195 241 24 PHE HB2 H 2.621 0.020 2 196 241 24 PHE HB3 H 3.539 0.005 2 197 241 24 PHE HD1 H 7.127 0.001 1 198 241 24 PHE HD2 H 7.127 0.001 1 199 241 24 PHE CA C 63.349 0.030 1 200 241 24 PHE CB C 39.707 0.097 1 201 241 24 PHE CD1 C 132.384 0.092 1 202 241 24 PHE CD2 C 132.384 0.092 1 203 241 24 PHE N N 122.837 0.036 1 204 242 25 GLU H H 8.656 0.020 1 205 242 25 GLU HA H 3.953 0.020 1 206 242 25 GLU HB2 H 2.114 0.004 2 207 242 25 GLU HB3 H 2.688 0.020 2 208 242 25 GLU HG2 H 2.602 0.020 1 209 242 25 GLU HG3 H 2.602 0.020 1 210 242 25 GLU CA C 60.461 0.046 1 211 242 25 GLU CB C 29.556 0.026 1 212 242 25 GLU CG C 36.929 0.200 1 213 242 25 GLU N N 121.450 0.023 1 214 243 26 GLU H H 8.473 0.003 1 215 243 26 GLU HA H 4.191 0.003 1 216 243 26 GLU HB2 H 2.090 0.020 2 217 243 26 GLU HB3 H 2.148 0.020 2 218 243 26 GLU HG2 H 2.408 0.014 1 219 243 26 GLU HG3 H 2.408 0.014 1 220 243 26 GLU CA C 59.865 0.030 1 221 243 26 GLU CB C 29.770 0.027 1 222 243 26 GLU CG C 37.202 0.003 1 223 243 26 GLU N N 116.282 0.025 1 224 244 27 LYS H H 7.662 0.012 1 225 244 27 LYS HA H 3.998 0.004 1 226 244 27 LYS HB2 H 1.704 0.020 2 227 244 27 LYS HB3 H 1.556 0.020 2 228 244 27 LYS HG2 H 1.227 0.004 2 229 244 27 LYS HG3 H 1.434 0.007 2 230 244 27 LYS HD2 H 1.489 0.020 2 231 244 27 LYS HD3 H 1.538 0.020 2 232 244 27 LYS HE2 H 2.851 0.015 1 233 244 27 LYS HE3 H 2.851 0.015 1 234 244 27 LYS CA C 58.910 0.070 1 235 244 27 LYS CB C 32.059 0.059 1 236 244 27 LYS CG C 25.403 0.053 1 237 244 27 LYS CD C 29.265 0.262 1 238 244 27 LYS CE C 42.092 0.028 1 239 244 27 LYS N N 119.871 0.022 1 240 245 28 TRP H H 8.421 0.003 1 241 245 28 TRP HA H 3.720 0.004 1 242 245 28 TRP HB2 H 2.736 0.005 2 243 245 28 TRP HB3 H 3.377 0.006 2 244 245 28 TRP HD1 H 6.816 0.002 1 245 245 28 TRP HE1 H 10.013 0.004 1 246 245 28 TRP HE3 H 6.609 0.020 1 247 245 28 TRP HZ2 H 7.262 0.004 1 248 245 28 TRP HZ3 H 6.742 0.004 1 249 245 28 TRP HH2 H 7.045 0.003 1 250 245 28 TRP CA C 61.508 0.027 1 251 245 28 TRP CB C 28.715 0.084 1 252 245 28 TRP CD1 C 126.404 0.200 1 253 245 28 TRP CE3 C 120.769 0.200 1 254 245 28 TRP CZ2 C 114.308 0.133 1 255 245 28 TRP CZ3 C 121.842 0.200 1 256 245 28 TRP CH2 C 124.320 0.020 1 257 245 28 TRP N N 122.767 0.025 1 258 245 28 TRP NE1 N 128.831 0.049 1 259 246 29 PHE H H 8.299 0.012 1 260 246 29 PHE HA H 4.207 0.001 1 261 246 29 PHE HB2 H 3.222 0.005 2 262 246 29 PHE HB3 H 3.001 0.020 2 263 246 29 PHE HD1 H 7.495 0.006 1 264 246 29 PHE HD2 H 7.495 0.006 1 265 246 29 PHE HE1 H 7.282 0.002 1 266 246 29 PHE HE2 H 7.282 0.002 1 267 246 29 PHE HZ H 6.856 0.006 1 268 246 29 PHE CA C 61.018 0.016 1 269 246 29 PHE CB C 39.300 0.055 1 270 246 29 PHE CD1 C 132.423 0.018 1 271 246 29 PHE CD2 C 132.423 0.018 1 272 246 29 PHE CE1 C 131.156 0.020 1 273 246 29 PHE CE2 C 131.156 0.020 1 274 246 29 PHE CZ C 128.956 0.120 1 275 246 29 PHE N N 116.991 0.013 1 276 247 30 ALA H H 7.556 0.008 1 277 247 30 ALA HA H 4.228 0.020 1 278 247 30 ALA HB H 1.451 0.020 1 279 247 30 ALA CA C 53.401 0.033 1 280 247 30 ALA CB C 18.823 0.002 1 281 247 30 ALA N N 120.730 0.010 1 282 248 31 LYS H H 7.518 0.002 1 283 248 31 LYS HA H 4.169 0.006 1 284 248 31 LYS HB2 H 1.705 0.001 2 285 248 31 LYS HB3 H 1.622 0.003 2 286 248 31 LYS HG2 H 1.255 0.012 1 287 248 31 LYS HG3 H 1.255 0.012 1 288 248 31 LYS HD2 H 1.478 0.020 1 289 248 31 LYS HD3 H 1.478 0.020 1 290 248 31 LYS HE2 H 2.799 0.020 1 291 248 31 LYS HE3 H 2.799 0.020 1 292 248 31 LYS CA C 55.941 0.004 1 293 248 31 LYS CB C 32.061 0.053 1 294 248 31 LYS CG C 24.462 0.007 1 295 248 31 LYS CD C 28.887 0.046 1 296 248 31 LYS CE C 42.051 0.109 1 297 248 31 LYS N N 117.019 0.011 1 298 249 32 GLN H H 7.857 0.002 1 299 249 32 GLN HA H 3.867 0.002 1 300 249 32 GLN HB2 H 1.733 0.005 2 301 249 32 GLN HB3 H 1.891 0.010 2 302 249 32 GLN HG2 H 2.079 0.004 1 303 249 32 GLN HG3 H 2.079 0.004 1 304 249 32 GLN HE21 H 7.309 0.020 1 305 249 32 GLN HE22 H 6.669 0.020 1 306 249 32 GLN CA C 56.450 0.016 1 307 249 32 GLN CB C 28.537 0.032 1 308 249 32 GLN CG C 33.649 0.023 1 309 249 32 GLN N N 118.568 0.009 1 310 249 32 GLN NE2 N 112.030 0.023 1 311 250 33 ASN H H 8.065 0.006 1 312 250 33 ASN HA H 4.535 0.001 1 313 250 33 ASN HB2 H 2.579 0.001 2 314 250 33 ASN HB3 H 2.432 0.020 2 315 250 33 ASN HD21 H 7.260 0.001 1 316 250 33 ASN HD22 H 6.668 0.001 1 317 250 33 ASN CA C 53.491 0.052 1 318 250 33 ASN CB C 39.002 0.034 1 319 250 33 ASN N N 117.864 0.009 1 320 250 33 ASN ND2 N 113.001 0.016 1 321 251 34 GLU H H 8.249 0.014 1 322 251 34 GLU HA H 4.310 0.001 1 323 251 34 GLU HB2 H 2.035 0.020 2 324 251 34 GLU HB3 H 1.898 0.001 2 325 251 34 GLU HG2 H 2.201 0.020 1 326 251 34 GLU HG3 H 2.201 0.020 1 327 251 34 GLU CA C 56.539 0.200 1 328 251 34 GLU CB C 30.508 0.033 1 329 251 34 GLU CG C 36.266 0.200 1 330 251 34 GLU N N 120.198 0.012 1 331 252 35 ILE H H 8.161 0.004 1 332 252 35 ILE HA H 4.144 0.001 1 333 252 35 ILE HB H 1.863 0.005 1 334 252 35 ILE HG12 H 1.154 0.015 2 335 252 35 ILE HG13 H 1.442 0.003 2 336 252 35 ILE HG2 H 0.883 0.006 1 337 252 35 ILE HD1 H 0.782 0.020 1 338 252 35 ILE CA C 61.322 0.030 1 339 252 35 ILE CB C 38.617 0.026 1 340 252 35 ILE CG1 C 27.367 0.026 1 341 252 35 ILE CG2 C 17.676 0.041 1 342 252 35 ILE CD1 C 13.002 0.014 1 343 252 35 ILE N N 121.392 0.015 1 344 253 36 ASN H H 8.499 0.016 1 345 253 36 ASN HA H 4.768 0.004 1 346 253 36 ASN HB2 H 2.743 0.020 2 347 253 36 ASN HB3 H 2.845 0.020 2 348 253 36 ASN HD21 H 7.607 0.006 1 349 253 36 ASN HD22 H 6.917 0.020 1 350 253 36 ASN CB C 39.141 0.019 1 351 253 36 ASN N N 122.946 0.010 1 352 253 36 ASN ND2 N 112.760 0.029 1 353 254 37 GLU H H 8.469 0.018 1 354 254 37 GLU HA H 4.296 0.007 1 355 254 37 GLU HB2 H 2.068 0.020 2 356 254 37 GLU HB3 H 1.972 0.002 2 357 254 37 GLU HG2 H 2.238 0.020 1 358 254 37 GLU HG3 H 2.238 0.020 1 359 254 37 GLU CA C 56.339 0.158 1 360 254 37 GLU CB C 30.452 0.027 1 361 254 37 GLU CG C 36.325 0.095 1 362 254 37 GLU N N 122.364 0.012 1 363 255 38 LYS H H 8.346 0.005 1 364 255 38 LYS HA H 4.292 0.020 1 365 255 38 LYS HB2 H 1.793 0.020 1 366 255 38 LYS HB3 H 1.793 0.020 1 367 255 38 LYS HG2 H 1.408 0.020 1 368 255 38 LYS HG3 H 1.408 0.020 1 369 255 38 LYS CA C 56.685 0.200 1 370 255 38 LYS CB C 32.855 0.200 1 371 255 38 LYS N N 122.689 0.031 1 372 256 39 LYS H H 8.339 0.020 1 373 256 39 LYS HA H 4.319 0.001 1 374 256 39 LYS HB2 H 1.838 0.020 1 375 256 39 LYS HB3 H 1.838 0.020 1 376 256 39 LYS HG2 H 1.434 0.020 1 377 256 39 LYS HG3 H 1.434 0.020 1 378 256 39 LYS CA C 56.251 0.046 1 stop_ save_