data_34057 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of CUG-BP2 RRM3 in complex with 5'-UUUAA-3' RNA ; _BMRB_accession_number 34057 _BMRB_flat_file_name bmr34057.str _Entry_type original _Submission_date 2016-10-28 _Accession_date 2016-10-28 _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 'Diarra dit Konte' N. . . 2 Damberger F. F. . 3 Allain F. H.T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 coupling_constants 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 673 "13C chemical shifts" 335 "15N chemical shifts" 114 "coupling constants" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-10-05 original BMRB . stop_ _Original_release_date 2016-11-22 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of CUG-BP2 RRM3 in complex with 5'-UUUAA-3' RNA ; _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 'Diarra dit Konte' N. . . 2 Damberger F. F. . 3 Krepl M. . . 4 Sponer J. . . 5 Allain F. H.T. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 'CUGBP Elav-like family member 2/RNA Complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'CUGBP Elav-like family member 2' _Molecular_mass 12842.679 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MQKEGPEGANLFIYHLPQEF GDQDILQMFMPFGNVISAKV FIDKQTNLSKCFGFVSYDNP VSAQAAIQAMNGFQIGMKRL KVQLKRSKNDSKPW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLY 3 3 SER 4 4 SER 5 5 HIS 6 6 HIS 7 7 HIS 8 8 HIS 9 9 HIS 10 10 HIS 11 11 SER 12 12 SER 13 13 GLY 14 14 LEU 15 15 VAL 16 16 PRO 17 17 ARG 18 18 GLY 19 19 SER 20 20 HIS 21 21 MET 22 22 GLN 23 23 LYS 24 24 GLU 25 25 GLY 26 26 PRO 27 27 GLU 28 28 GLY 29 29 ALA 30 30 ASN 31 31 LEU 32 32 PHE 33 33 ILE 34 34 TYR 35 35 HIS 36 36 LEU 37 37 PRO 38 38 GLN 39 39 GLU 40 40 PHE 41 41 GLY 42 42 ASP 43 43 GLN 44 44 ASP 45 45 ILE 46 46 LEU 47 47 GLN 48 48 MET 49 49 PHE 50 50 MET 51 51 PRO 52 52 PHE 53 53 GLY 54 54 ASN 55 55 VAL 56 56 ILE 57 57 SER 58 58 ALA 59 59 LYS 60 60 VAL 61 61 PHE 62 62 ILE 63 63 ASP 64 64 LYS 65 65 GLN 66 66 THR 67 67 ASN 68 68 LEU 69 69 SER 70 70 LYS 71 71 CYS 72 72 PHE 73 73 GLY 74 74 PHE 75 75 VAL 76 76 SER 77 77 TYR 78 78 ASP 79 79 ASN 80 80 PRO 81 81 VAL 82 82 SER 83 83 ALA 84 84 GLN 85 85 ALA 86 86 ALA 87 87 ILE 88 88 GLN 89 89 ALA 90 90 MET 91 91 ASN 92 92 GLY 93 93 PHE 94 94 GLN 95 95 ILE 96 96 GLY 97 97 MET 98 98 LYS 99 99 ARG 100 100 LEU 101 101 LYS 102 102 VAL 103 103 GLN 104 104 LEU 105 105 LYS 106 106 ARG 107 107 SER 108 108 LYS 109 109 ASN 110 110 ASP 111 111 SER 112 112 LYS 113 113 PRO 114 114 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common "RNA (5'-R(*UP*UP*UP*AP*A)-3')" _Molecular_mass 1531.952 _Mol_thiol_state 'not present' _Details . _Residue_count 5 _Mol_residue_sequence ; UUUAA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 115 U 2 116 U 3 117 U 4 118 A 5 119 A stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'CELF2, BRUNOL3, CUGBP2, ETR3, NAPOR' $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . . . $entity_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details "0.6 mM [U-99% 13C; U-99% 15N] CUG-BP2 third RNA Recognition Motif, 1.8 mM unlabeled 5'-UUUAA-3' RNA, 95% H2O/5% D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 1.8 mM non-labeled $entity_1 0.6 mM '[U-99% 13C; U-99% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details "0.8 mM [U-99% 13C; U-99% 15N] CUG-BP2 third RNA Recognition Motif, 0.8 mM non-labeled 5'-UUUAA-3' RNA, 95% H2O/5% D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 0.8 mM non-labeled $entity_1 0.8 mM '[U-99% 13C; U-99% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details "0.8 mM [U-99% 15N] CUG-BP2 third RNA Recognition Motif, 0.8 mM non-labeled 5'-UUUAA-3' RNA, 95% H2O/5% D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 0.8 mM non-labeled $entity_1 0.8 mM '[U-99% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CANDID _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AvanceIII HD' _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 900 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 750 _Details . save_ save_NMR_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_long_range_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC long range' _Sample_label $sample_1 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_F2_13C-filtered_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D F2 13C-filtered 1H-1H NOESY' _Sample_label $sample_2 save_ save_natural_abundance_2D_13C-1H_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'natural abundance 2D 13C-1H HSQC' _Sample_label $sample_3 save_ save_3D_F1_13C-filtered_1H-1H_NOESY_13C-1H_HSQC_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D F1 13C-filtered 1H-1H NOESY 13C-1H HSQC aliphatic' _Sample_label $sample_2 save_ save_3D_F1_13C-filtered_1H-1H_NOESY_13C-1H_HSQC_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D F1 13C-filtered 1H-1H NOESY 13C-1H HSQC aromatic' _Sample_label $sample_2 save_ save_2D_spin-echo_difference_constant_time_HN(CO)CG_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D spin-echo difference constant time HN(CO)CG' _Sample_label $sample_2 save_ save_2D_spin-echo_difference_constant_time_1H-15N_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D spin-echo difference constant time 1H-15N HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 130 . mM pH 5.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 external indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 external indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '2D 1H-15N HSQC long range' '3D HNHA' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D F2 13C-filtered 1H-1H NOESY' 'natural abundance 2D 13C-1H HSQC' '3D F1 13C-filtered 1H-1H NOESY 13C-1H HSQC aliphatic' '3D F1 13C-filtered 1H-1H NOESY 13C-1H HSQC aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 13 13 GLY H H 8.399 0.020 . 2 13 13 GLY HA2 H 3.925 0.020 . 3 13 13 GLY HA3 H 3.925 0.020 . 4 13 13 GLY CA C 45.235 0.400 . 5 13 13 GLY N N 110.446 0.400 . 6 14 14 LEU H H 8.060 0.020 . 7 14 14 LEU HA H 4.315 0.020 . 8 14 14 LEU HB2 H 1.552 0.020 . 9 14 14 LEU HB3 H 1.495 0.020 . 10 14 14 LEU HG H 1.494 0.020 . 11 14 14 LEU HD1 H 0.830 0.020 . 12 14 14 LEU HD2 H 0.780 0.020 . 13 14 14 LEU CA C 55.273 0.400 . 14 14 14 LEU CB C 42.422 0.400 . 15 14 14 LEU CG C 26.877 0.400 . 16 14 14 LEU CD1 C 24.860 0.400 . 17 14 14 LEU CD2 C 23.500 0.400 . 18 14 14 LEU N N 121.478 0.400 . 19 15 15 VAL H H 8.095 0.020 . 20 15 15 VAL HA H 4.341 0.020 . 21 15 15 VAL HB H 2.002 0.020 . 22 15 15 VAL HG1 H 0.882 0.020 . 23 15 15 VAL HG2 H 0.882 0.020 . 24 15 15 VAL CA C 59.951 0.400 . 25 15 15 VAL CB C 32.706 0.400 . 26 15 15 VAL CG1 C 20.989 0.400 . 27 15 15 VAL N N 122.588 0.400 . 28 16 16 PRO HA H 4.348 0.020 . 29 16 16 PRO HG2 H 1.889 0.020 . 30 16 16 PRO HG3 H 1.974 0.020 . 31 16 16 PRO HD2 H 3.804 0.020 . 32 16 16 PRO HD3 H 3.589 0.020 . 33 16 16 PRO CA C 63.320 0.400 . 34 16 16 PRO CG C 27.450 0.400 . 35 16 16 PRO CD C 51.232 0.400 . 36 17 17 ARG H H 8.457 0.020 . 37 17 17 ARG HA H 4.269 0.020 . 38 17 17 ARG HB2 H 1.740 0.020 . 39 17 17 ARG HB3 H 1.804 0.020 . 40 17 17 ARG HG2 H 1.601 0.020 . 41 17 17 ARG HG3 H 1.648 0.020 . 42 17 17 ARG HD2 H 3.140 0.020 . 43 17 17 ARG HD3 H 3.140 0.020 . 44 17 17 ARG CA C 56.571 0.400 . 45 17 17 ARG CB C 30.921 0.400 . 46 17 17 ARG CG C 27.099 0.400 . 47 17 17 ARG CD C 43.407 0.400 . 48 17 17 ARG N N 121.890 0.400 . 49 18 18 GLY H H 8.455 0.020 . 50 18 18 GLY HA2 H 3.940 0.020 . 51 18 18 GLY HA3 H 3.940 0.020 . 52 18 18 GLY CA C 45.318 0.400 . 53 18 18 GLY N N 110.122 0.400 . 54 19 19 SER H H 8.201 0.020 . 55 19 19 SER HA H 4.356 0.020 . 56 19 19 SER HB2 H 3.804 0.020 . 57 19 19 SER HB3 H 3.759 0.020 . 58 19 19 SER CA C 58.500 0.400 . 59 19 19 SER CB C 63.870 0.400 . 60 19 19 SER N N 115.364 0.400 . 61 20 20 HIS H H 8.477 0.020 . 62 20 20 HIS HA H 4.626 0.020 . 63 20 20 HIS HB2 H 3.052 0.020 . 64 20 20 HIS HB3 H 3.153 0.020 . 65 20 20 HIS CA C 55.799 0.400 . 66 20 20 HIS CB C 29.795 0.400 . 67 20 20 HIS N N 120.118 0.400 . 68 21 21 MET H H 8.208 0.020 . 69 21 21 MET HA H 4.323 0.020 . 70 21 21 MET HB2 H 1.951 0.020 . 71 21 21 MET HB3 H 1.865 0.020 . 72 21 21 MET HG2 H 2.401 0.020 . 73 21 21 MET HG3 H 2.322 0.020 . 74 21 21 MET HE H 1.965 0.020 . 75 21 21 MET CA C 55.639 0.400 . 76 21 21 MET CB C 32.879 0.400 . 77 21 21 MET CG C 32.040 0.400 . 78 21 21 MET CE C 16.993 0.400 . 79 21 21 MET N N 120.834 0.400 . 80 22 22 GLN H H 8.470 0.020 . 81 22 22 GLN HA H 4.212 0.020 . 82 22 22 GLN HB2 H 1.788 0.020 . 83 22 22 GLN HB3 H 1.788 0.020 . 84 22 22 GLN HG2 H 2.178 0.020 . 85 22 22 GLN HG3 H 2.091 0.020 . 86 22 22 GLN HE21 H 6.715 0.020 . 87 22 22 GLN HE22 H 7.385 0.020 . 88 22 22 GLN CA C 55.531 0.400 . 89 22 22 GLN CB C 29.339 0.400 . 90 22 22 GLN CG C 33.555 0.400 . 91 22 22 GLN N N 121.825 0.400 . 92 22 22 GLN NE2 N 111.793 0.400 . 93 23 23 LYS H H 8.248 0.020 . 94 23 23 LYS HA H 4.212 0.020 . 95 23 23 LYS HB2 H 1.588 0.020 . 96 23 23 LYS HB3 H 1.666 0.020 . 97 23 23 LYS HD2 H 1.783 0.020 . 98 23 23 LYS HD3 H 1.939 0.020 . 99 23 23 LYS CA C 55.764 0.400 . 100 23 23 LYS CB C 33.398 0.400 . 101 23 23 LYS CD C 29.337 0.400 . 102 23 23 LYS N N 122.944 0.400 . 103 24 24 GLU H H 8.179 0.020 . 104 24 24 GLU HA H 4.461 0.020 . 105 24 24 GLU HB2 H 1.871 0.020 . 106 24 24 GLU HB3 H 2.130 0.020 . 107 24 24 GLU HG2 H 2.242 0.020 . 108 24 24 GLU HG3 H 2.109 0.020 . 109 24 24 GLU CA C 55.861 0.400 . 110 24 24 GLU CB C 31.837 0.400 . 111 24 24 GLU CG C 36.604 0.400 . 112 24 24 GLU N N 121.256 0.400 . 113 25 25 GLY H H 9.032 0.020 . 114 25 25 GLY HA2 H 4.176 0.020 . 115 25 25 GLY HA3 H 4.315 0.020 . 116 25 25 GLY CA C 44.124 0.400 . 117 25 25 GLY N N 109.582 0.400 . 118 26 26 PRO HA H 4.465 0.020 . 119 26 26 PRO HB2 H 2.340 0.020 . 120 26 26 PRO HB3 H 1.918 0.020 . 121 26 26 PRO HG2 H 2.013 0.020 . 122 26 26 PRO HG3 H 1.609 0.020 . 123 26 26 PRO HD2 H 3.623 0.020 . 124 26 26 PRO HD3 H 3.507 0.020 . 125 26 26 PRO CA C 62.520 0.400 . 126 26 26 PRO CB C 32.703 0.400 . 127 26 26 PRO CG C 27.250 0.400 . 128 26 26 PRO CD C 49.063 0.400 . 129 27 27 GLU H H 8.378 0.020 . 130 27 27 GLU HA H 4.045 0.020 . 131 27 27 GLU HB2 H 1.913 0.020 . 132 27 27 GLU HB3 H 2.023 0.020 . 133 27 27 GLU HG2 H 2.325 0.020 . 134 27 27 GLU HG3 H 2.286 0.020 . 135 27 27 GLU CA C 58.543 0.400 . 136 27 27 GLU CB C 29.323 0.400 . 137 27 27 GLU CG C 35.879 0.400 . 138 27 27 GLU N N 119.152 0.400 . 139 28 28 GLY H H 8.429 0.020 . 140 28 28 GLY HA2 H 3.786 0.020 . 141 28 28 GLY HA3 H 4.342 0.020 . 142 28 28 GLY CA C 45.470 0.400 . 143 28 28 GLY N N 112.523 0.400 . 144 29 29 ALA H H 8.351 0.020 . 145 29 29 ALA HA H 4.603 0.020 . 146 29 29 ALA HB H 1.122 0.020 . 147 29 29 ALA CA C 51.203 0.400 . 148 29 29 ALA CB C 20.924 0.400 . 149 29 29 ALA N N 119.579 0.400 . 150 30 30 ASN H H 7.476 0.020 . 151 30 30 ASN HA H 5.259 0.020 . 152 30 30 ASN HB2 H 2.607 0.020 . 153 30 30 ASN HB3 H 2.812 0.020 . 154 30 30 ASN HD21 H 6.716 0.020 . 155 30 30 ASN HD22 H 7.748 0.020 . 156 30 30 ASN CA C 53.178 0.400 . 157 30 30 ASN CB C 41.448 0.400 . 158 30 30 ASN N N 114.968 0.400 . 159 30 30 ASN ND2 N 118.078 0.400 . 160 31 31 LEU H H 9.457 0.020 . 161 31 31 LEU HA H 5.039 0.020 . 162 31 31 LEU HB2 H 1.068 0.020 . 163 31 31 LEU HB3 H 1.603 0.020 . 164 31 31 LEU HG H 1.486 0.020 . 165 31 31 LEU HD1 H 0.708 0.020 . 166 31 31 LEU HD2 H 0.743 0.020 . 167 31 31 LEU CA C 53.974 0.400 . 168 31 31 LEU CB C 45.669 0.400 . 169 31 31 LEU CG C 26.588 0.400 . 170 31 31 LEU CD1 C 25.314 0.400 . 171 31 31 LEU CD2 C 26.658 0.400 . 172 31 31 LEU N N 123.807 0.400 . 173 32 32 PHE H H 9.140 0.020 . 174 32 32 PHE HA H 5.169 0.020 . 175 32 32 PHE HB2 H 2.737 0.020 . 176 32 32 PHE HB3 H 2.737 0.020 . 177 32 32 PHE HD1 H 7.089 0.020 . 178 32 32 PHE HD2 H 7.089 0.020 . 179 32 32 PHE HE1 H 6.923 0.020 . 180 32 32 PHE HE2 H 6.923 0.020 . 181 32 32 PHE HZ H 6.735 0.020 . 182 32 32 PHE CA C 56.789 0.400 . 183 32 32 PHE CB C 43.221 0.400 . 184 32 32 PHE CD1 C 131.209 0.400 . 185 32 32 PHE CE1 C 130.497 0.400 . 186 32 32 PHE CZ C 129.297 0.400 . 187 32 32 PHE N N 119.903 0.400 . 188 33 33 ILE H H 8.203 0.020 . 189 33 33 ILE HA H 4.977 0.020 . 190 33 33 ILE HB H 1.257 0.020 . 191 33 33 ILE HG12 H 0.847 0.020 . 192 33 33 ILE HG13 H 1.077 0.020 . 193 33 33 ILE HG2 H 0.833 0.020 . 194 33 33 ILE HD1 H 0.183 0.020 . 195 33 33 ILE CA C 59.340 0.400 . 196 33 33 ILE CB C 41.125 0.400 . 197 33 33 ILE CG1 C 28.885 0.400 . 198 33 33 ILE CG2 C 20.537 0.400 . 199 33 33 ILE CD1 C 16.004 0.400 . 200 33 33 ILE N N 121.927 0.400 . 201 34 34 TYR H H 9.260 0.020 . 202 34 34 TYR HA H 4.989 0.020 . 203 34 34 TYR HB2 H 2.497 0.020 . 204 34 34 TYR HB3 H 2.661 0.020 . 205 34 34 TYR HD1 H 6.606 0.020 . 206 34 34 TYR HD2 H 6.606 0.020 . 207 34 34 TYR HE1 H 6.321 0.020 . 208 34 34 TYR HE2 H 6.321 0.020 . 209 34 34 TYR CA C 56.691 0.400 . 210 34 34 TYR CB C 40.734 0.400 . 211 34 34 TYR CD1 C 133.361 0.400 . 212 34 34 TYR CE1 C 117.743 0.400 . 213 34 34 TYR N N 122.392 0.400 . 214 35 35 HIS H H 8.471 0.020 . 215 35 35 HIS HA H 4.421 0.020 . 216 35 35 HIS HB2 H 3.980 0.020 . 217 35 35 HIS HB3 H 3.129 0.020 . 218 35 35 HIS HD2 H 7.142 0.020 . 219 35 35 HIS CA C 55.974 0.400 . 220 35 35 HIS CB C 26.475 0.400 . 221 35 35 HIS CD2 C 120.279 0.400 . 222 35 35 HIS N N 111.989 0.400 . 223 36 36 LEU H H 7.454 0.020 . 224 36 36 LEU HA H 3.976 0.020 . 225 36 36 LEU HB2 H 1.125 0.020 . 226 36 36 LEU HB3 H 1.020 0.020 . 227 36 36 LEU HG H 1.327 0.020 . 228 36 36 LEU HD1 H 0.648 0.020 . 229 36 36 LEU HD2 H 0.565 0.020 . 230 36 36 LEU CA C 53.146 0.400 . 231 36 36 LEU CB C 42.476 0.400 . 232 36 36 LEU CG C 27.014 0.400 . 233 36 36 LEU CD1 C 23.957 0.400 . 234 36 36 LEU CD2 C 26.675 0.400 . 235 36 36 LEU N N 113.660 0.400 . 236 37 37 PRO HA H 4.278 0.020 . 237 37 37 PRO HB2 H 1.391 0.020 . 238 37 37 PRO HB3 H 1.391 0.020 . 239 37 37 PRO HG2 H 1.235 0.020 . 240 37 37 PRO HG3 H 1.235 0.020 . 241 37 37 PRO HD2 H 2.347 0.020 . 242 37 37 PRO HD3 H 3.325 0.020 . 243 37 37 PRO CA C 63.059 0.400 . 244 37 37 PRO CB C 32.318 0.400 . 245 37 37 PRO CG C 28.256 0.400 . 246 37 37 PRO CD C 49.892 0.400 . 247 38 38 GLN H H 9.129 0.020 . 248 38 38 GLN HA H 4.103 0.020 . 249 38 38 GLN HB2 H 2.116 0.020 . 250 38 38 GLN HB3 H 2.119 0.020 . 251 38 38 GLN HG2 H 2.465 0.020 . 252 38 38 GLN HG3 H 2.359 0.020 . 253 38 38 GLN HE21 H 7.043 0.020 . 254 38 38 GLN HE22 H 7.631 0.020 . 255 38 38 GLN CA C 59.279 0.400 . 256 38 38 GLN CB C 28.942 0.400 . 257 38 38 GLN CG C 34.188 0.400 . 258 38 38 GLN N N 126.183 0.400 . 259 38 38 GLN NE2 N 112.908 0.400 . 260 39 39 GLU H H 9.195 0.020 . 261 39 39 GLU HA H 4.297 0.020 . 262 39 39 GLU HB2 H 2.089 0.020 . 263 39 39 GLU HB3 H 2.089 0.020 . 264 39 39 GLU HG2 H 2.353 0.020 . 265 39 39 GLU HG3 H 2.353 0.020 . 266 39 39 GLU CA C 57.456 0.400 . 267 39 39 GLU CB C 28.696 0.400 . 268 39 39 GLU CG C 36.314 0.400 . 269 39 39 GLU N N 114.213 0.400 . 270 40 40 PHE H H 7.552 0.020 . 271 40 40 PHE HA H 4.667 0.020 . 272 40 40 PHE HB2 H 2.825 0.020 . 273 40 40 PHE HB3 H 3.411 0.020 . 274 40 40 PHE HD1 H 6.971 0.020 . 275 40 40 PHE HD2 H 6.971 0.020 . 276 40 40 PHE HE1 H 7.310 0.020 . 277 40 40 PHE HE2 H 7.310 0.020 . 278 40 40 PHE HZ H 7.338 0.020 . 279 40 40 PHE CA C 58.018 0.400 . 280 40 40 PHE CB C 39.267 0.400 . 281 40 40 PHE CD1 C 129.679 0.400 . 282 40 40 PHE CE1 C 131.934 0.400 . 283 40 40 PHE CZ C 130.431 0.400 . 284 40 40 PHE N N 121.628 0.400 . 285 41 41 GLY H H 9.771 0.020 . 286 41 41 GLY HA2 H 4.614 0.020 . 287 41 41 GLY HA3 H 3.865 0.020 . 288 41 41 GLY CA C 43.322 0.400 . 289 41 41 GLY N N 113.290 0.400 . 290 42 42 ASP H H 8.669 0.020 . 291 42 42 ASP HA H 3.998 0.020 . 292 42 42 ASP HB2 H 2.575 0.020 . 293 42 42 ASP HB3 H 2.760 0.020 . 294 42 42 ASP CA C 58.278 0.400 . 295 42 42 ASP CB C 40.255 0.400 . 296 42 42 ASP N N 121.533 0.400 . 297 43 43 GLN H H 8.765 0.020 . 298 43 43 GLN HA H 3.959 0.020 . 299 43 43 GLN HB2 H 1.947 0.020 . 300 43 43 GLN HB3 H 2.015 0.020 . 301 43 43 GLN HG2 H 2.340 0.020 . 302 43 43 GLN HG3 H 2.340 0.020 . 303 43 43 GLN HE21 H 6.827 0.020 . 304 43 43 GLN HE22 H 7.533 0.020 . 305 43 43 GLN CA C 58.710 0.400 . 306 43 43 GLN CB C 27.925 0.400 . 307 43 43 GLN CG C 33.658 0.400 . 308 43 43 GLN N N 116.182 0.400 . 309 43 43 GLN NE2 N 112.007 0.400 . 310 44 44 ASP H H 7.146 0.020 . 311 44 44 ASP HA H 4.049 0.020 . 312 44 44 ASP HB2 H 1.123 0.020 . 313 44 44 ASP HB3 H 2.031 0.020 . 314 44 44 ASP CA C 57.186 0.400 . 315 44 44 ASP CB C 40.225 0.400 . 316 44 44 ASP N N 117.356 0.400 . 317 45 45 ILE H H 7.575 0.020 . 318 45 45 ILE HA H 4.109 0.020 . 319 45 45 ILE HB H 1.689 0.020 . 320 45 45 ILE HG12 H 1.479 0.020 . 321 45 45 ILE HG13 H 1.209 0.020 . 322 45 45 ILE HG2 H 0.850 0.020 . 323 45 45 ILE HD1 H 0.601 0.020 . 324 45 45 ILE CA C 64.770 0.400 . 325 45 45 ILE CB C 37.875 0.400 . 326 45 45 ILE CG1 C 28.925 0.400 . 327 45 45 ILE CG2 C 18.264 0.400 . 328 45 45 ILE CD1 C 13.906 0.400 . 329 45 45 ILE N N 116.686 0.400 . 330 46 46 LEU H H 7.889 0.020 . 331 46 46 LEU HA H 3.819 0.020 . 332 46 46 LEU HB2 H 1.616 0.020 . 333 46 46 LEU HB3 H 1.815 0.020 . 334 46 46 LEU HG H 1.490 0.020 . 335 46 46 LEU HD1 H 0.871 0.020 . 336 46 46 LEU HD2 H 0.843 0.020 . 337 46 46 LEU CA C 59.297 0.400 . 338 46 46 LEU CB C 41.728 0.400 . 339 46 46 LEU CG C 27.078 0.400 . 340 46 46 LEU CD1 C 25.359 0.400 . 341 46 46 LEU CD2 C 23.722 0.400 . 342 46 46 LEU N N 123.191 0.400 . 343 47 47 GLN H H 7.816 0.020 . 344 47 47 GLN HA H 3.924 0.020 . 345 47 47 GLN HB2 H 2.076 0.020 . 346 47 47 GLN HB3 H 2.076 0.020 . 347 47 47 GLN HG2 H 2.438 0.020 . 348 47 47 GLN HG3 H 2.438 0.020 . 349 47 47 GLN HE21 H 6.870 0.020 . 350 47 47 GLN HE22 H 7.474 0.020 . 351 47 47 GLN CA C 58.962 0.400 . 352 47 47 GLN CB C 28.341 0.400 . 353 47 47 GLN CG C 33.859 0.400 . 354 47 47 GLN N N 115.358 0.400 . 355 47 47 GLN NE2 N 111.959 0.400 . 356 48 48 MET H H 7.476 0.020 . 357 48 48 MET HA H 3.928 0.020 . 358 48 48 MET HB2 H 1.928 0.020 . 359 48 48 MET HB3 H 2.225 0.020 . 360 48 48 MET HG2 H 2.258 0.020 . 361 48 48 MET HG3 H 1.838 0.020 . 362 48 48 MET HE H 2.019 0.020 . 363 48 48 MET CA C 58.598 0.400 . 364 48 48 MET CB C 34.712 0.400 . 365 48 48 MET CG C 32.102 0.400 . 366 48 48 MET CE C 17.861 0.400 . 367 48 48 MET N N 115.399 0.400 . 368 49 49 PHE H H 7.685 0.020 . 369 49 49 PHE HA H 4.756 0.020 . 370 49 49 PHE HB2 H 3.544 0.020 . 371 49 49 PHE HB3 H 2.690 0.020 . 372 49 49 PHE HD1 H 7.916 0.020 . 373 49 49 PHE HD2 H 7.916 0.020 . 374 49 49 PHE HE1 H 6.902 0.020 . 375 49 49 PHE HE2 H 6.902 0.020 . 376 49 49 PHE HZ H 6.860 0.020 . 377 49 49 PHE CB C 38.603 0.400 . 378 49 49 PHE CD1 C 132.418 0.400 . 379 49 49 PHE CE1 C 130.081 0.400 . 380 49 49 PHE CZ C 128.384 0.400 . 381 49 49 PHE N N 112.428 0.400 . 382 50 50 MET H H 8.525 0.020 . 383 50 50 MET HA H 4.664 0.020 . 384 50 50 MET HB2 H 2.179 0.020 . 385 50 50 MET HB3 H 2.264 0.020 . 386 50 50 MET HG2 H 2.754 0.020 . 387 50 50 MET HG3 H 2.754 0.020 . 388 50 50 MET HE H 2.071 0.020 . 389 50 50 MET CA C 59.770 0.400 . 390 50 50 MET CB C 31.995 0.400 . 391 50 50 MET CG C 32.121 0.400 . 392 50 50 MET CE C 16.194 0.400 . 393 50 50 MET N N 127.442 0.400 . 394 51 51 PRO HA H 4.052 0.020 . 395 51 51 PRO HB2 H 0.119 0.020 . 396 51 51 PRO HB3 H 1.866 0.020 . 397 51 51 PRO HG2 H 1.598 0.020 . 398 51 51 PRO HG3 H 1.558 0.020 . 399 51 51 PRO HD2 H 2.835 0.020 . 400 51 51 PRO HD3 H 3.556 0.020 . 401 51 51 PRO CA C 65.796 0.400 . 402 51 51 PRO CB C 31.034 0.400 . 403 51 51 PRO CG C 27.901 0.400 . 404 51 51 PRO CD C 51.830 0.400 . 405 52 52 PHE H H 6.584 0.020 . 406 52 52 PHE HA H 4.325 0.020 . 407 52 52 PHE HB2 H 3.386 0.020 . 408 52 52 PHE HB3 H 2.792 0.020 . 409 52 52 PHE HD1 H 7.232 0.020 . 410 52 52 PHE HD2 H 7.232 0.020 . 411 52 52 PHE HE1 H 7.125 0.020 . 412 52 52 PHE HE2 H 7.125 0.020 . 413 52 52 PHE HZ H 7.018 0.020 . 414 52 52 PHE CA C 58.409 0.400 . 415 52 52 PHE CB C 38.550 0.400 . 416 52 52 PHE CD1 C 130.978 0.400 . 417 52 52 PHE CE1 C 131.844 0.400 . 418 52 52 PHE CZ C 130.045 0.400 . 419 52 52 PHE N N 110.021 0.400 . 420 53 53 GLY H H 7.659 0.020 . 421 53 53 GLY HA2 H 4.179 0.020 . 422 53 53 GLY HA3 H 3.892 0.020 . 423 53 53 GLY CA C 44.976 0.400 . 424 53 53 GLY N N 105.692 0.400 . 425 54 54 ASN H H 9.024 0.020 . 426 54 54 ASN HA H 4.673 0.020 . 427 54 54 ASN HB2 H 2.782 0.020 . 428 54 54 ASN HB3 H 2.782 0.020 . 429 54 54 ASN HD21 H 6.876 0.020 . 430 54 54 ASN HD22 H 7.908 0.020 . 431 54 54 ASN CA C 53.018 0.400 . 432 54 54 ASN CB C 37.617 0.400 . 433 54 54 ASN N N 117.257 0.400 . 434 54 54 ASN ND2 N 113.819 0.400 . 435 55 55 VAL H H 8.244 0.020 . 436 55 55 VAL HA H 3.802 0.020 . 437 55 55 VAL HB H 1.831 0.020 . 438 55 55 VAL HG1 H 0.678 0.020 . 439 55 55 VAL HG2 H 0.577 0.020 . 440 55 55 VAL CA C 62.578 0.400 . 441 55 55 VAL CB C 32.309 0.400 . 442 55 55 VAL CG1 C 22.546 0.400 . 443 55 55 VAL CG2 C 22.924 0.400 . 444 55 55 VAL N N 127.620 0.400 . 445 56 56 ILE H H 8.793 0.020 . 446 56 56 ILE HA H 4.035 0.020 . 447 56 56 ILE HB H 1.702 0.020 . 448 56 56 ILE HG12 H 0.735 0.020 . 449 56 56 ILE HG13 H 1.178 0.020 . 450 56 56 ILE HG2 H 0.699 0.020 . 451 56 56 ILE HD1 H 0.586 0.020 . 452 56 56 ILE CA C 62.597 0.400 . 453 56 56 ILE CB C 37.996 0.400 . 454 56 56 ILE CG1 C 27.075 0.400 . 455 56 56 ILE CG2 C 17.317 0.400 . 456 56 56 ILE CD1 C 13.101 0.400 . 457 56 56 ILE N N 127.314 0.400 . 458 57 57 SER H H 7.276 0.020 . 459 57 57 SER HA H 4.503 0.020 . 460 57 57 SER HB2 H 3.703 0.020 . 461 57 57 SER HB3 H 3.768 0.020 . 462 57 57 SER CA C 57.993 0.400 . 463 57 57 SER CB C 65.559 0.400 . 464 57 57 SER N N 113.806 0.400 . 465 58 58 ALA H H 8.069 0.020 . 466 58 58 ALA HA H 4.979 0.020 . 467 58 58 ALA HB H 1.124 0.020 . 468 58 58 ALA CA C 51.734 0.400 . 469 58 58 ALA CB C 21.351 0.400 . 470 58 58 ALA N N 125.579 0.400 . 471 59 59 LYS H H 8.536 0.020 . 472 59 59 LYS HA H 4.529 0.020 . 473 59 59 LYS HB2 H 1.420 0.020 . 474 59 59 LYS HB3 H 1.420 0.020 . 475 59 59 LYS HG2 H 1.025 0.020 . 476 59 59 LYS HG3 H 0.925 0.020 . 477 59 59 LYS HD2 H 1.541 0.020 . 478 59 59 LYS HD3 H 1.635 0.020 . 479 59 59 LYS HE2 H 2.810 0.020 . 480 59 59 LYS HE3 H 2.787 0.020 . 481 59 59 LYS CA C 54.218 0.400 . 482 59 59 LYS CB C 36.778 0.400 . 483 59 59 LYS CG C 23.864 0.400 . 484 59 59 LYS CD C 28.323 0.400 . 485 59 59 LYS CE C 41.939 0.400 . 486 59 59 LYS N N 121.198 0.400 . 487 60 60 VAL H H 8.420 0.020 . 488 60 60 VAL HA H 3.979 0.020 . 489 60 60 VAL HB H 1.804 0.020 . 490 60 60 VAL HG1 H 0.704 0.020 . 491 60 60 VAL HG2 H 0.861 0.020 . 492 60 60 VAL CA C 62.278 0.400 . 493 60 60 VAL CB C 33.117 0.400 . 494 60 60 VAL CG1 C 22.535 0.400 . 495 60 60 VAL CG2 C 21.298 0.400 . 496 60 60 VAL N N 122.862 0.400 . 497 61 61 PHE H H 8.245 0.020 . 498 61 61 PHE HA H 4.394 0.020 . 499 61 61 PHE HB2 H 1.983 0.020 . 500 61 61 PHE HB3 H 2.504 0.020 . 501 61 61 PHE HD1 H 6.633 0.020 . 502 61 61 PHE HD2 H 6.633 0.020 . 503 61 61 PHE HE1 H 7.027 0.020 . 504 61 61 PHE HE2 H 7.027 0.020 . 505 61 61 PHE CA C 58.888 0.400 . 506 61 61 PHE CB C 39.201 0.400 . 507 61 61 PHE CD1 C 131.722 0.400 . 508 61 61 PHE CE1 C 130.672 0.400 . 509 61 61 PHE N N 126.955 0.400 . 510 62 62 ILE H H 8.284 0.020 . 511 62 62 ILE HA H 4.442 0.020 . 512 62 62 ILE HB H 1.674 0.020 . 513 62 62 ILE HG12 H 1.259 0.020 . 514 62 62 ILE HG13 H 1.311 0.020 . 515 62 62 ILE HG2 H 0.678 0.020 . 516 62 62 ILE HD1 H 0.704 0.020 . 517 62 62 ILE CA C 58.550 0.400 . 518 62 62 ILE CB C 40.136 0.400 . 519 62 62 ILE CG1 C 26.770 0.400 . 520 62 62 ILE CG2 C 16.828 0.400 . 521 62 62 ILE CD1 C 11.335 0.400 . 522 62 62 ILE N N 122.066 0.400 . 523 63 63 ASP H H 8.683 0.020 . 524 63 63 ASP HA H 4.627 0.020 . 525 63 63 ASP HB2 H 2.455 0.020 . 526 63 63 ASP HB3 H 3.294 0.020 . 527 63 63 ASP CA C 54.257 0.400 . 528 63 63 ASP CB C 42.681 0.400 . 529 63 63 ASP N N 126.201 0.400 . 530 64 64 LYS H H 8.889 0.020 . 531 64 64 LYS HA H 4.067 0.020 . 532 64 64 LYS HB2 H 1.865 0.020 . 533 64 64 LYS HB3 H 1.865 0.020 . 534 64 64 LYS HG2 H 1.491 0.020 . 535 64 64 LYS HG3 H 1.491 0.020 . 536 64 64 LYS HD2 H 1.677 0.020 . 537 64 64 LYS HD3 H 1.677 0.020 . 538 64 64 LYS HE2 H 2.974 0.020 . 539 64 64 LYS HE3 H 2.974 0.020 . 540 64 64 LYS CA C 58.117 0.400 . 541 64 64 LYS CB C 32.323 0.400 . 542 64 64 LYS CG C 24.969 0.400 . 543 64 64 LYS CD C 29.015 0.400 . 544 64 64 LYS CE C 42.083 0.400 . 545 64 64 LYS N N 127.330 0.400 . 546 65 65 GLN H H 8.691 0.020 . 547 65 65 GLN HA H 4.272 0.020 . 548 65 65 GLN HB2 H 2.248 0.020 . 549 65 65 GLN HB3 H 2.185 0.020 . 550 65 65 GLN HG2 H 2.356 0.020 . 551 65 65 GLN HG3 H 2.428 0.020 . 552 65 65 GLN HE21 H 6.870 0.020 . 553 65 65 GLN HE22 H 7.640 0.020 . 554 65 65 GLN CA C 58.281 0.400 . 555 65 65 GLN CB C 29.279 0.400 . 556 65 65 GLN CG C 34.443 0.400 . 557 65 65 GLN N N 116.945 0.400 . 558 65 65 GLN NE2 N 112.179 0.400 . 559 66 66 THR H H 7.792 0.020 . 560 66 66 THR HA H 4.302 0.020 . 561 66 66 THR HB H 4.302 0.020 . 562 66 66 THR HG2 H 1.178 0.020 . 563 66 66 THR CA C 61.830 0.400 . 564 66 66 THR CB C 71.024 0.400 . 565 66 66 THR CG2 C 21.389 0.400 . 566 66 66 THR N N 106.970 0.400 . 567 67 67 ASN H H 8.493 0.020 . 568 67 67 ASN HA H 4.275 0.020 . 569 67 67 ASN HB2 H 2.823 0.020 . 570 67 67 ASN HB3 H 3.095 0.020 . 571 67 67 ASN HD21 H 6.740 0.020 . 572 67 67 ASN HD22 H 7.452 0.020 . 573 67 67 ASN CA C 55.231 0.400 . 574 67 67 ASN CB C 38.084 0.400 . 575 67 67 ASN N N 116.787 0.400 . 576 67 67 ASN ND2 N 112.142 0.400 . 577 68 68 LEU H H 7.609 0.020 . 578 68 68 LEU HA H 4.619 0.020 . 579 68 68 LEU HB2 H 1.414 0.020 . 580 68 68 LEU HB3 H 1.689 0.020 . 581 68 68 LEU HG H 1.571 0.020 . 582 68 68 LEU HD1 H 0.883 0.020 . 583 68 68 LEU HD2 H 0.859 0.020 . 584 68 68 LEU CA C 53.845 0.400 . 585 68 68 LEU CB C 44.162 0.400 . 586 68 68 LEU CG C 26.307 0.400 . 587 68 68 LEU CD1 C 25.128 0.400 . 588 68 68 LEU CD2 C 22.916 0.400 . 589 68 68 LEU N N 117.686 0.400 . 590 69 69 SER H H 8.716 0.020 . 591 69 69 SER HA H 4.486 0.020 . 592 69 69 SER HB2 H 3.980 0.020 . 593 69 69 SER HB3 H 4.103 0.020 . 594 69 69 SER CA C 58.465 0.400 . 595 69 69 SER CB C 63.985 0.400 . 596 69 69 SER N N 114.932 0.400 . 597 70 70 LYS H H 9.156 0.020 . 598 70 70 LYS HA H 4.118 0.020 . 599 70 70 LYS HB2 H 1.119 0.020 . 600 70 70 LYS HB3 H 2.240 0.020 . 601 70 70 LYS HG2 H 1.521 0.020 . 602 70 70 LYS HG3 H 1.521 0.020 . 603 70 70 LYS HD2 H 1.830 0.020 . 604 70 70 LYS HD3 H 1.746 0.020 . 605 70 70 LYS HE2 H 3.080 0.020 . 606 70 70 LYS HE3 H 3.080 0.020 . 607 70 70 LYS CA C 56.917 0.400 . 608 70 70 LYS CB C 32.791 0.400 . 609 70 70 LYS CG C 26.142 0.400 . 610 70 70 LYS CD C 29.420 0.400 . 611 70 70 LYS CE C 42.053 0.400 . 612 70 70 LYS N N 125.200 0.400 . 613 71 71 CYS H H 10.095 0.020 . 614 71 71 CYS HB2 H 3.518 0.020 . 615 71 71 CYS HB3 H 3.518 0.020 . 616 71 71 CYS CB C 24.999 0.400 . 617 71 71 CYS N N 111.895 0.400 . 618 72 72 PHE H H 7.540 0.020 . 619 72 72 PHE HA H 5.334 0.020 . 620 72 72 PHE HB2 H 3.146 0.020 . 621 72 72 PHE HB3 H 3.219 0.020 . 622 72 72 PHE HD1 H 6.915 0.020 . 623 72 72 PHE HD2 H 6.915 0.020 . 624 72 72 PHE HE1 H 6.855 0.020 . 625 72 72 PHE HE2 H 6.855 0.020 . 626 72 72 PHE HZ H 6.735 0.020 . 627 72 72 PHE CA C 55.415 0.400 . 628 72 72 PHE CB C 42.543 0.400 . 629 72 72 PHE CD1 C 132.556 0.400 . 630 72 72 PHE CE1 C 131.090 0.400 . 631 72 72 PHE CZ C 129.528 0.400 . 632 72 72 PHE N N 113.933 0.400 . 633 73 73 GLY H H 9.120 0.020 . 634 73 73 GLY HA2 H 4.269 0.020 . 635 73 73 GLY HA3 H 3.687 0.020 . 636 73 73 GLY CA C 45.709 0.400 . 637 73 73 GLY N N 107.194 0.400 . 638 74 74 PHE H H 8.603 0.020 . 639 74 74 PHE HA H 5.388 0.020 . 640 74 74 PHE HB2 H 2.713 0.020 . 641 74 74 PHE HB3 H 2.675 0.020 . 642 74 74 PHE HD1 H 6.660 0.020 . 643 74 74 PHE HD2 H 6.660 0.020 . 644 74 74 PHE HE1 H 6.912 0.020 . 645 74 74 PHE HE2 H 6.912 0.020 . 646 74 74 PHE HZ H 7.034 0.020 . 647 74 74 PHE CA C 55.676 0.400 . 648 74 74 PHE CB C 44.014 0.400 . 649 74 74 PHE CD1 C 131.873 0.400 . 650 74 74 PHE CE1 C 130.684 0.400 . 651 74 74 PHE CZ C 129.227 0.400 . 652 74 74 PHE N N 118.584 0.400 . 653 75 75 VAL H H 7.833 0.020 . 654 75 75 VAL HA H 4.375 0.020 . 655 75 75 VAL HB H 1.036 0.020 . 656 75 75 VAL HG1 H 0.167 0.020 . 657 75 75 VAL HG2 H 0.172 0.020 . 658 75 75 VAL CA C 60.625 0.400 . 659 75 75 VAL CB C 36.657 0.400 . 660 75 75 VAL CG1 C 21.940 0.400 . 661 75 75 VAL CG2 C 21.057 0.400 . 662 75 75 VAL N N 122.590 0.400 . 663 76 76 SER H H 8.600 0.020 . 664 76 76 SER HA H 5.246 0.020 . 665 76 76 SER HB2 H 3.657 0.020 . 666 76 76 SER HB3 H 3.948 0.020 . 667 76 76 SER CA C 56.434 0.400 . 668 76 76 SER CB C 66.759 0.400 . 669 76 76 SER N N 119.927 0.400 . 670 77 77 TYR H H 8.420 0.020 . 671 77 77 TYR HA H 5.454 0.020 . 672 77 77 TYR HB2 H 3.387 0.020 . 673 77 77 TYR HB3 H 2.842 0.020 . 674 77 77 TYR HD1 H 6.742 0.020 . 675 77 77 TYR HD2 H 6.742 0.020 . 676 77 77 TYR HE1 H 6.492 0.020 . 677 77 77 TYR HE2 H 6.492 0.020 . 678 77 77 TYR CA C 57.071 0.400 . 679 77 77 TYR CB C 42.889 0.400 . 680 77 77 TYR CD1 C 132.163 0.400 . 681 77 77 TYR CE1 C 118.096 0.400 . 682 77 77 TYR N N 121.169 0.400 . 683 78 78 ASP H H 7.819 0.020 . 684 78 78 ASP HA H 4.547 0.020 . 685 78 78 ASP HB2 H 2.503 0.020 . 686 78 78 ASP HB3 H 3.232 0.020 . 687 78 78 ASP CA C 53.481 0.400 . 688 78 78 ASP CB C 40.855 0.400 . 689 78 78 ASP N N 112.933 0.400 . 690 79 79 ASN H H 7.176 0.020 . 691 79 79 ASN HA H 5.108 0.020 . 692 79 79 ASN HB2 H 2.932 0.020 . 693 79 79 ASN HB3 H 2.867 0.020 . 694 79 79 ASN HD21 H 7.274 0.020 . 695 79 79 ASN HD22 H 7.983 0.020 . 696 79 79 ASN CA C 51.385 0.400 . 697 79 79 ASN CB C 41.584 0.400 . 698 79 79 ASN N N 114.034 0.400 . 699 79 79 ASN ND2 N 114.641 0.400 . 700 80 80 PRO HA H 4.213 0.020 . 701 80 80 PRO HB2 H 2.103 0.020 . 702 80 80 PRO HB3 H 2.247 0.020 . 703 80 80 PRO HG2 H 2.017 0.020 . 704 80 80 PRO HG3 H 2.152 0.020 . 705 80 80 PRO HD2 H 3.565 0.020 . 706 80 80 PRO HD3 H 4.055 0.020 . 707 80 80 PRO CA C 64.897 0.400 . 708 80 80 PRO CB C 32.873 0.400 . 709 80 80 PRO CG C 27.450 0.400 . 710 80 80 PRO CD C 51.818 0.400 . 711 81 81 VAL H H 8.075 0.020 . 712 81 81 VAL HA H 3.673 0.020 . 713 81 81 VAL HB H 2.076 0.020 . 714 81 81 VAL HG1 H 1.013 0.020 . 715 81 81 VAL HG2 H 0.931 0.020 . 716 81 81 VAL CA C 66.647 0.400 . 717 81 81 VAL CB C 31.368 0.400 . 718 81 81 VAL CG1 C 22.338 0.400 . 719 81 81 VAL CG2 C 21.057 0.400 . 720 81 81 VAL N N 120.893 0.400 . 721 82 82 SER H H 7.818 0.020 . 722 82 82 SER HA H 3.985 0.020 . 723 82 82 SER HB2 H 2.854 0.020 . 724 82 82 SER HB3 H 3.220 0.020 . 725 82 82 SER CA C 61.725 0.400 . 726 82 82 SER CB C 63.062 0.400 . 727 82 82 SER N N 117.811 0.400 . 728 83 83 ALA H H 6.366 0.020 . 729 83 83 ALA HA H 3.782 0.020 . 730 83 83 ALA HB H 1.526 0.020 . 731 83 83 ALA CA C 55.194 0.400 . 732 83 83 ALA CB C 18.149 0.400 . 733 83 83 ALA N N 120.079 0.400 . 734 84 84 GLN H H 7.741 0.020 . 735 84 84 GLN HA H 3.874 0.020 . 736 84 84 GLN HB2 H 2.136 0.020 . 737 84 84 GLN HB3 H 2.136 0.020 . 738 84 84 GLN HG2 H 2.484 0.020 . 739 84 84 GLN HG3 H 2.484 0.020 . 740 84 84 GLN HE21 H 6.811 0.020 . 741 84 84 GLN HE22 H 7.817 0.020 . 742 84 84 GLN CA C 58.867 0.400 . 743 84 84 GLN CB C 27.892 0.400 . 744 84 84 GLN CG C 33.523 0.400 . 745 84 84 GLN N N 115.869 0.400 . 746 84 84 GLN NE2 N 112.056 0.400 . 747 85 85 ALA H H 7.822 0.020 . 748 85 85 ALA HA H 4.010 0.020 . 749 85 85 ALA HB H 1.575 0.020 . 750 85 85 ALA CA C 55.114 0.400 . 751 85 85 ALA CB C 17.729 0.400 . 752 85 85 ALA N N 122.805 0.400 . 753 86 86 ALA H H 7.853 0.020 . 754 86 86 ALA HA H 2.440 0.020 . 755 86 86 ALA HB H 1.448 0.020 . 756 86 86 ALA CA C 54.796 0.400 . 757 86 86 ALA CB C 18.976 0.400 . 758 86 86 ALA N N 121.653 0.400 . 759 87 87 ILE H H 8.065 0.020 . 760 87 87 ILE HA H 3.261 0.020 . 761 87 87 ILE HB H 1.783 0.020 . 762 87 87 ILE HG12 H 0.640 0.020 . 763 87 87 ILE HG13 H 1.783 0.020 . 764 87 87 ILE HG2 H 0.913 0.020 . 765 87 87 ILE HD1 H 0.767 0.020 . 766 87 87 ILE CA C 66.668 0.400 . 767 87 87 ILE CB C 38.608 0.400 . 768 87 87 ILE CG1 C 30.384 0.400 . 769 87 87 ILE CG2 C 17.311 0.400 . 770 87 87 ILE CD1 C 13.885 0.400 . 771 87 87 ILE N N 118.541 0.400 . 772 88 88 GLN H H 7.737 0.020 . 773 88 88 GLN HA H 3.916 0.020 . 774 88 88 GLN HB2 H 2.077 0.020 . 775 88 88 GLN HB3 H 2.077 0.020 . 776 88 88 GLN HG2 H 2.437 0.020 . 777 88 88 GLN HG3 H 2.437 0.020 . 778 88 88 GLN HE21 H 6.808 0.020 . 779 88 88 GLN HE22 H 7.334 0.020 . 780 88 88 GLN CA C 58.713 0.400 . 781 88 88 GLN CB C 28.295 0.400 . 782 88 88 GLN CG C 33.763 0.400 . 783 88 88 GLN N N 116.597 0.400 . 784 88 88 GLN NE2 N 111.327 0.400 . 785 89 89 ALA H H 7.502 0.020 . 786 89 89 ALA HA H 4.248 0.020 . 787 89 89 ALA HB H 1.232 0.020 . 788 89 89 ALA CA C 54.468 0.400 . 789 89 89 ALA CB C 21.545 0.400 . 790 89 89 ALA N N 117.142 0.400 . 791 90 90 MET H H 8.241 0.020 . 792 90 90 MET HA H 4.867 0.020 . 793 90 90 MET HB2 H 2.044 0.020 . 794 90 90 MET HB3 H 1.849 0.020 . 795 90 90 MET HE H 1.130 0.020 . 796 90 90 MET CA C 53.713 0.400 . 797 90 90 MET CB C 32.058 0.400 . 798 90 90 MET CE C 15.478 0.400 . 799 90 90 MET N N 111.165 0.400 . 800 91 91 ASN H H 8.487 0.020 . 801 91 91 ASN HA H 4.501 0.020 . 802 91 91 ASN HB2 H 3.102 0.020 . 803 91 91 ASN HB3 H 2.994 0.020 . 804 91 91 ASN HD21 H 7.059 0.020 . 805 91 91 ASN HD22 H 7.872 0.020 . 806 91 91 ASN CA C 56.525 0.400 . 807 91 91 ASN CB C 38.690 0.400 . 808 91 91 ASN N N 118.845 0.400 . 809 91 91 ASN ND2 N 114.507 0.400 . 810 92 92 GLY H H 9.002 0.020 . 811 92 92 GLY HA2 H 4.363 0.020 . 812 92 92 GLY HA3 H 3.637 0.020 . 813 92 92 GLY CA C 45.654 0.400 . 814 92 92 GLY N N 118.298 0.400 . 815 93 93 PHE H H 7.930 0.020 . 816 93 93 PHE HA H 4.231 0.020 . 817 93 93 PHE HB2 H 2.970 0.020 . 818 93 93 PHE HB3 H 3.338 0.020 . 819 93 93 PHE HD1 H 7.094 0.020 . 820 93 93 PHE HD2 H 7.094 0.020 . 821 93 93 PHE HE1 H 7.284 0.020 . 822 93 93 PHE HE2 H 7.284 0.020 . 823 93 93 PHE HZ H 7.288 0.020 . 824 93 93 PHE CA C 59.570 0.400 . 825 93 93 PHE CB C 41.137 0.400 . 826 93 93 PHE CD1 C 131.817 0.400 . 827 93 93 PHE CE1 C 131.413 0.400 . 828 93 93 PHE CZ C 129.813 0.400 . 829 93 93 PHE N N 123.290 0.400 . 830 94 94 GLN H H 8.018 0.020 . 831 94 94 GLN HA H 4.648 0.020 . 832 94 94 GLN HB2 H 1.803 0.020 . 833 94 94 GLN HB3 H 1.714 0.020 . 834 94 94 GLN HG2 H 2.085 0.020 . 835 94 94 GLN HG3 H 2.085 0.020 . 836 94 94 GLN HE21 H 6.663 0.020 . 837 94 94 GLN HE22 H 7.416 0.020 . 838 94 94 GLN CA C 55.731 0.400 . 839 94 94 GLN CB C 29.126 0.400 . 840 94 94 GLN CG C 33.537 0.400 . 841 94 94 GLN N N 128.505 0.400 . 842 94 94 GLN NE2 N 110.649 0.400 . 843 95 95 ILE H H 8.116 0.020 . 844 95 95 ILE HA H 4.179 0.020 . 845 95 95 ILE HB H 1.700 0.020 . 846 95 95 ILE HG12 H 1.104 0.020 . 847 95 95 ILE HG13 H 1.562 0.020 . 848 95 95 ILE HG2 H 0.861 0.020 . 849 95 95 ILE HD1 H 0.935 0.020 . 850 95 95 ILE CA C 60.374 0.400 . 851 95 95 ILE CB C 39.669 0.400 . 852 95 95 ILE CG1 C 27.657 0.400 . 853 95 95 ILE CG2 C 16.976 0.400 . 854 95 95 ILE CD1 C 14.908 0.400 . 855 95 95 ILE N N 126.391 0.400 . 856 96 96 GLY H H 8.952 0.020 . 857 96 96 GLY HA2 H 3.903 0.020 . 858 96 96 GLY HA3 H 3.635 0.020 . 859 96 96 GLY CA C 47.004 0.400 . 860 96 96 GLY N N 117.599 0.400 . 861 97 97 MET H H 8.933 0.020 . 862 97 97 MET HA H 4.425 0.020 . 863 97 97 MET HB2 H 1.962 0.020 . 864 97 97 MET HB3 H 2.244 0.020 . 865 97 97 MET HG2 H 2.501 0.020 . 866 97 97 MET HG3 H 2.632 0.020 . 867 97 97 MET HE H 2.052 0.020 . 868 97 97 MET CA C 55.646 0.400 . 869 97 97 MET CB C 32.174 0.400 . 870 97 97 MET CG C 32.292 0.400 . 871 97 97 MET CE C 16.803 0.400 . 872 97 97 MET N N 123.360 0.400 . 873 98 98 LYS H H 7.894 0.020 . 874 98 98 LYS HA H 4.518 0.020 . 875 98 98 LYS HB2 H 1.849 0.020 . 876 98 98 LYS HB3 H 1.849 0.020 . 877 98 98 LYS HG2 H 1.318 0.020 . 878 98 98 LYS HG3 H 1.256 0.020 . 879 98 98 LYS HD2 H 1.393 0.020 . 880 98 98 LYS HD3 H 1.393 0.020 . 881 98 98 LYS HE2 H 2.860 0.020 . 882 98 98 LYS HE3 H 2.860 0.020 . 883 98 98 LYS CA C 55.331 0.400 . 884 98 98 LYS CB C 34.882 0.400 . 885 98 98 LYS CG C 25.358 0.400 . 886 98 98 LYS CD C 28.911 0.400 . 887 98 98 LYS N N 119.679 0.400 . 888 99 99 ARG H H 8.234 0.020 . 889 99 99 ARG HA H 4.831 0.020 . 890 99 99 ARG HB2 H 1.401 0.020 . 891 99 99 ARG HB3 H 1.558 0.020 . 892 99 99 ARG HG2 H 1.268 0.020 . 893 99 99 ARG HG3 H 1.489 0.020 . 894 99 99 ARG HD2 H 3.073 0.020 . 895 99 99 ARG HD3 H 3.123 0.020 . 896 99 99 ARG HE H 7.215 0.020 . 897 99 99 ARG CA C 54.498 0.400 . 898 99 99 ARG CB C 31.825 0.400 . 899 99 99 ARG CG C 28.036 0.400 . 900 99 99 ARG CD C 43.429 0.400 . 901 99 99 ARG N N 119.743 0.400 . 902 99 99 ARG NE N 84.682 0.400 . 903 100 100 LEU H H 9.073 0.020 . 904 100 100 LEU HA H 4.413 0.020 . 905 100 100 LEU HB2 H 1.456 0.020 . 906 100 100 LEU HB3 H 2.201 0.020 . 907 100 100 LEU HG H 2.021 0.020 . 908 100 100 LEU HD1 H 0.799 0.020 . 909 100 100 LEU HD2 H 0.946 0.020 . 910 100 100 LEU CA C 55.955 0.400 . 911 100 100 LEU CB C 43.404 0.400 . 912 100 100 LEU CG C 26.981 0.400 . 913 100 100 LEU CD1 C 24.169 0.400 . 914 100 100 LEU CD2 C 25.905 0.400 . 915 100 100 LEU N N 123.252 0.400 . 916 101 101 LYS H H 8.065 0.020 . 917 101 101 LYS HA H 5.123 0.020 . 918 101 101 LYS HB2 H 1.531 0.020 . 919 101 101 LYS HB3 H 1.455 0.020 . 920 101 101 LYS HG2 H 1.406 0.020 . 921 101 101 LYS HG3 H 1.243 0.020 . 922 101 101 LYS HD2 H 1.595 0.020 . 923 101 101 LYS HD3 H 1.685 0.020 . 924 101 101 LYS HE2 H 2.880 0.020 . 925 101 101 LYS HE3 H 2.880 0.020 . 926 101 101 LYS CA C 54.961 0.400 . 927 101 101 LYS CB C 34.727 0.400 . 928 101 101 LYS CG C 24.947 0.400 . 929 101 101 LYS CD C 29.081 0.400 . 930 101 101 LYS N N 123.591 0.400 . 931 102 102 VAL H H 8.702 0.020 . 932 102 102 VAL HA H 4.862 0.020 . 933 102 102 VAL HB H 1.828 0.020 . 934 102 102 VAL HG1 H 0.881 0.020 . 935 102 102 VAL HG2 H 0.985 0.020 . 936 102 102 VAL CA C 61.260 0.400 . 937 102 102 VAL CB C 34.441 0.400 . 938 102 102 VAL CG1 C 23.635 0.400 . 939 102 102 VAL CG2 C 21.858 0.400 . 940 102 102 VAL N N 125.897 0.400 . 941 103 103 GLN H H 9.007 0.020 . 942 103 103 GLN HA H 4.825 0.020 . 943 103 103 GLN HB2 H 2.390 0.020 . 944 103 103 GLN HB3 H 2.390 0.020 . 945 103 103 GLN HG2 H 2.249 0.020 . 946 103 103 GLN HG3 H 2.091 0.020 . 947 103 103 GLN HE21 H 6.938 0.020 . 948 103 103 GLN HE22 H 7.695 0.020 . 949 103 103 GLN CA C 53.575 0.400 . 950 103 103 GLN CB C 33.405 0.400 . 951 103 103 GLN CG C 33.764 0.400 . 952 103 103 GLN N N 123.027 0.400 . 953 103 103 GLN NE2 N 111.926 0.400 . 954 104 104 LEU H H 8.750 0.020 . 955 104 104 LEU HA H 4.493 0.020 . 956 104 104 LEU HB2 H 1.633 0.020 . 957 104 104 LEU HB3 H 1.571 0.020 . 958 104 104 LEU HG H 0.924 0.020 . 959 104 104 LEU HD1 H 0.803 0.020 . 960 104 104 LEU HD2 H 0.803 0.020 . 961 104 104 LEU CA C 55.775 0.400 . 962 104 104 LEU CB C 42.603 0.400 . 963 104 104 LEU CG C 25.520 0.400 . 964 104 104 LEU CD1 C 23.800 0.400 . 965 104 104 LEU N N 122.285 0.400 . 966 105 105 LYS H H 8.424 0.020 . 967 105 105 LYS HA H 4.295 0.020 . 968 105 105 LYS HB2 H 1.619 0.020 . 969 105 105 LYS HB3 H 1.364 0.020 . 970 105 105 LYS HG2 H 1.403 0.020 . 971 105 105 LYS HG3 H 1.403 0.020 . 972 105 105 LYS HD2 H 1.518 0.020 . 973 105 105 LYS HD3 H 1.518 0.020 . 974 105 105 LYS HE2 H 2.842 0.020 . 975 105 105 LYS HE3 H 2.842 0.020 . 976 105 105 LYS CA C 56.790 0.400 . 977 105 105 LYS CB C 33.726 0.400 . 978 105 105 LYS CG C 25.234 0.400 . 979 105 105 LYS CD C 29.915 0.400 . 980 105 105 LYS CE C 42.121 0.400 . 981 105 105 LYS N N 124.011 0.400 . 982 106 106 ARG H H 8.822 0.020 . 983 106 106 ARG HA H 4.396 0.020 . 984 106 106 ARG HB2 H 1.776 0.020 . 985 106 106 ARG HB3 H 1.648 0.020 . 986 106 106 ARG HG2 H 1.574 0.020 . 987 106 106 ARG HG3 H 1.574 0.020 . 988 106 106 ARG HD2 H 3.029 0.020 . 989 106 106 ARG HD3 H 3.029 0.020 . 990 106 106 ARG HE H 7.155 0.020 . 991 106 106 ARG CA C 56.328 0.400 . 992 106 106 ARG CB C 31.465 0.400 . 993 106 106 ARG CG C 27.246 0.400 . 994 106 106 ARG CD C 43.450 0.400 . 995 106 106 ARG N N 127.634 0.400 . 996 106 106 ARG NE N 84.516 0.400 . 997 107 107 SER H H 8.697 0.020 . 998 107 107 SER HA H 4.480 0.020 . 999 107 107 SER HB2 H 3.864 0.020 . 1000 107 107 SER HB3 H 3.832 0.020 . 1001 107 107 SER CA C 58.359 0.400 . 1002 107 107 SER CB C 64.219 0.400 . 1003 107 107 SER N N 118.822 0.400 . 1004 108 108 LYS H H 8.588 0.020 . 1005 108 108 LYS HA H 4.222 0.020 . 1006 108 108 LYS HB2 H 1.713 0.020 . 1007 108 108 LYS HB3 H 1.775 0.020 . 1008 108 108 LYS HG2 H 1.340 0.020 . 1009 108 108 LYS HG3 H 1.340 0.020 . 1010 108 108 LYS HD2 H 1.596 0.020 . 1011 108 108 LYS HD3 H 1.596 0.020 . 1012 108 108 LYS HE2 H 2.907 0.020 . 1013 108 108 LYS HE3 H 2.907 0.020 . 1014 108 108 LYS CA C 56.676 0.400 . 1015 108 108 LYS CB C 32.923 0.400 . 1016 108 108 LYS CG C 24.703 0.400 . 1017 108 108 LYS CD C 29.122 0.400 . 1018 108 108 LYS CE C 42.117 0.400 . 1019 108 108 LYS N N 123.482 0.400 . 1020 109 109 ASN H H 8.459 0.020 . 1021 109 109 ASN HA H 4.650 0.020 . 1022 109 109 ASN HB2 H 2.801 0.020 . 1023 109 109 ASN HB3 H 2.667 0.020 . 1024 109 109 ASN HD21 H 6.914 0.020 . 1025 109 109 ASN HD22 H 7.595 0.020 . 1026 109 109 ASN CA C 53.663 0.400 . 1027 109 109 ASN CB C 38.828 0.400 . 1028 109 109 ASN N N 119.058 0.400 . 1029 109 109 ASN ND2 N 112.918 0.400 . 1030 110 110 ASP H H 8.126 0.020 . 1031 110 110 ASP HA H 4.577 0.020 . 1032 110 110 ASP HB2 H 2.637 0.020 . 1033 110 110 ASP HB3 H 2.653 0.020 . 1034 110 110 ASP CA C 54.640 0.400 . 1035 110 110 ASP CB C 41.201 0.400 . 1036 110 110 ASP N N 120.727 0.400 . 1037 111 111 SER H H 8.167 0.020 . 1038 111 111 SER HA H 4.342 0.020 . 1039 111 111 SER HB2 H 3.813 0.020 . 1040 111 111 SER HB3 H 3.813 0.020 . 1041 111 111 SER CA C 58.371 0.400 . 1042 111 111 SER CB C 63.959 0.400 . 1043 111 111 SER N N 115.533 0.400 . 1044 112 112 LYS H H 8.117 0.020 . 1045 112 112 LYS HA H 4.474 0.020 . 1046 112 112 LYS HB2 H 1.570 0.020 . 1047 112 112 LYS HB3 H 1.570 0.020 . 1048 112 112 LYS HG2 H 1.291 0.020 . 1049 112 112 LYS HG3 H 1.291 0.020 . 1050 112 112 LYS CA C 54.161 0.400 . 1051 112 112 LYS CB C 32.543 0.400 . 1052 112 112 LYS CG C 24.429 0.400 . 1053 112 112 LYS N N 123.609 0.400 . 1054 113 113 PRO HA H 4.333 0.020 . 1055 113 113 PRO HB2 H 1.795 0.020 . 1056 113 113 PRO HB3 H 2.048 0.020 . 1057 113 113 PRO HG2 H 1.799 0.020 . 1058 113 113 PRO HG3 H 1.690 0.020 . 1059 113 113 PRO HD2 H 3.370 0.020 . 1060 113 113 PRO HD3 H 3.601 0.020 . 1061 113 113 PRO CA C 63.610 0.400 . 1062 113 113 PRO CB C 31.575 0.400 . 1063 113 113 PRO CG C 26.996 0.400 . 1064 113 113 PRO CD C 50.572 0.400 . 1065 114 114 TRP H H 7.454 0.020 . 1066 114 114 TRP HA H 4.407 0.020 . 1067 114 114 TRP HB2 H 3.128 0.020 . 1068 114 114 TRP HB3 H 3.211 0.020 . 1069 114 114 TRP HD1 H 7.112 0.020 . 1070 114 114 TRP HE1 H 9.993 0.020 . 1071 114 114 TRP HE3 H 7.518 0.020 . 1072 114 114 TRP HZ2 H 7.326 0.020 . 1073 114 114 TRP HZ3 H 6.982 0.020 . 1074 114 114 TRP HH2 H 7.048 0.020 . 1075 114 114 TRP CA C 58.602 0.400 . 1076 114 114 TRP CB C 29.866 0.400 . 1077 114 114 TRP CD1 C 126.910 0.400 . 1078 114 114 TRP CE3 C 121.418 0.400 . 1079 114 114 TRP CZ2 C 114.277 0.400 . 1080 114 114 TRP CZ3 C 121.440 0.400 . 1081 114 114 TRP CH2 C 124.290 0.400 . 1082 114 114 TRP N N 125.124 0.400 . 1083 114 114 TRP NE1 N 128.674 0.400 . stop_ save_ save_assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '2D 1H-15N HSQC long range' '3D HNHA' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D F2 13C-filtered 1H-1H NOESY' 'natural abundance 2D 13C-1H HSQC' '3D F1 13C-filtered 1H-1H NOESY 13C-1H HSQC aliphatic' '3D F1 13C-filtered 1H-1H NOESY 13C-1H HSQC aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 115 1 U H1' H 5.837 0.020 . 2 115 1 U H2' H 4.415 0.020 . 3 115 1 U H3' H 4.562 0.020 . 4 115 1 U H4' H 4.259 0.020 . 5 115 1 U H5 H 5.753 0.020 . 6 115 1 U H5' H 3.793 0.020 . 7 115 1 U H5'' H 3.850 0.020 . 8 115 1 U H6 H 7.801 0.020 . 9 116 2 U H1' H 5.876 0.020 . 10 116 2 U H2' H 4.349 0.020 . 11 116 2 U H3' H 4.650 0.020 . 12 116 2 U H4' H 4.288 0.020 . 13 116 2 U H5 H 5.777 0.020 . 14 116 2 U H5' H 4.167 0.020 . 15 116 2 U H5'' H 4.089 0.020 . 16 116 2 U H6 H 7.769 0.020 . 17 117 3 U H1' H 5.837 0.020 . 18 117 3 U H2' H 4.306 0.020 . 19 117 3 U H3' H 4.621 0.020 . 20 117 3 U H5 H 5.779 0.020 . 21 117 3 U H5' H 4.034 0.020 . 22 117 3 U H5'' H 4.082 0.020 . 23 117 3 U H6 H 7.705 0.020 . 24 118 4 A H1' H 5.934 0.020 . 25 118 4 A H2 H 8.011 0.020 . 26 118 4 A H2' H 4.670 0.020 . 27 118 4 A H3' H 4.791 0.020 . 28 118 4 A H4' H 4.471 0.020 . 29 118 4 A H5' H 4.160 0.020 . 30 118 4 A H5'' H 4.160 0.020 . 31 118 4 A H8 H 8.245 0.020 . 32 119 5 A H1' H 5.999 0.020 . 33 119 5 A H2 H 8.141 0.020 . 34 119 5 A H2' H 4.547 0.020 . 35 119 5 A H3' H 4.470 0.020 . 36 119 5 A H4' H 4.347 0.020 . 37 119 5 A H5' H 4.172 0.020 . 38 119 5 A H5'' H 4.304 0.020 . 39 119 5 A H8 H 8.296 0.020 . stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_1 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '2D spin-echo difference constant time HN(CO)CG' '2D spin-echo difference constant time 1H-15N HSQC' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JCOCG 34 TYR C 34 TYR CG 2.45 . . 0.87 2 3JCOCG 35 HIS C 35 HIS CG 5.03 . . 0.09 3 3JCOCG 40 PHE C 40 PHE CG 3.56 . . 0.25 4 3JCOCG 49 PHE C 49 PHE CG 4.05 . . 0.07 5 3JCOCG 52 PHE C 52 PHE CG 3.92 . . 0.06 6 3JCOCG 61 PHE C 61 PHE CG 3.16 . . 0.15 7 3JCOCG 72 PHE C 72 PHE CG 2.44 . . 0.61 8 3JCOCG 74 PHE C 74 PHE CG 1.29 . . 0.24 9 3JCOCG 77 TYR C 77 TYR CG 3.68 . . 0.12 10 3JCOCG 93 PHE C 93 PHE CG 0.6 . . 0.1 11 3JNCG 32 PHE N 32 PHE CG 1 . . 0.18 12 3JNCG 34 TYR N 34 TYR CG 0.52 . . 0.19 13 3JNCG 35 HIS N 35 HIS CG 0.79 . . 0.33 14 3JNCG 40 PHE N 40 PHE CG 0.56 . . 0.11 15 3JNCG 49 PHE N 49 PHE CG 0.43 . . 0.08 16 3JNCG 52 PHE N 52 PHE CG 0.53 . . 0.14 17 3JNCG 61 PHE N 61 PHE CG 0.92 . . 0.1 18 3JNCG 74 PHE N 74 PHE CG 0.92 . . 0.1 19 3JNCG 93 PHE N 93 PHE CG 2.23 . . 0.04 stop_ save_ save_coupling_constants_2 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '2D spin-echo difference constant time HN(CO)CG' '2D spin-echo difference constant time 1H-15N HSQC' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 13 GLY H 13 GLY HA 6.46 . . . 2 3JHNHA 14 LEU H 14 LEU HA 6.96 . . . 3 3JHNHA 15 VAL H 15 VAL HA 7.97 . . . 4 3JHNHA 17 ARG H 17 ARG HA 6.05 . . . 5 3JHNHA 18 GLY H 18 GLY HA 7.27 . . . 6 3JHNHA 19 SER H 19 SER HA 6.95 . . . 7 3JHNHA 20 HIS H 20 HIS HA 6.75 . . . 8 3JHNHA 22 GLN H 22 GLN HA 7.59 . . . 9 3JHNHA 23 LYS H 23 LYS HA 6.57 . . . 10 3JHNHA 24 GLU H 24 GLU HA 7.09 . . . 11 3JHNHA 25 GLY H 25 GLY HA 7.25 . . . 12 3JHNHA 27 GLU H 27 GLU HA 2.22 . . . 13 3JHNHA 28 GLY H 28 GLY HA 6.93 . . . 14 3JHNHA 29 ALA H 29 ALA HA 7.86 . . . 15 3JHNHA 30 ASN H 30 ASN HA 7.93 . . . 16 3JHNHA 31 LEU H 31 LEU HA 8.12 . . . 17 3JHNHA 32 PHE H 32 PHE HA 8.97 . . . 18 3JHNHA 33 ILE H 33 ILE HA 8.38 . . . 19 3JHNHA 34 TYR H 34 TYR HA 8.2 . . . 20 3JHNHA 39 GLU H 39 GLU HA 4.93 . . . 21 3JHNHA 40 PHE H 40 PHE HA 5.26 . . . 22 3JHNHA 41 GLY H 41 GLY HA 8.81 . . . 23 3JHNHA 42 ASP H 42 ASP HA 1.72 . . . 24 3JHNHA 43 GLN H 43 GLN HA 3.95 . . . 25 3JHNHA 44 ASP H 44 ASP HA 5.71 . . . 26 3JHNHA 45 ILE H 45 ILE HA 5.5 . . . 27 3JHNHA 46 LEU H 46 LEU HA 2.86 . . . 28 3JHNHA 47 GLN H 47 GLN HA 3.61 . . . 29 3JHNHA 48 MET H 48 MET HA 4.62 . . . 30 3JHNHA 49 PHE H 49 PHE HA 6.83 . . . 31 3JHNHA 50 MET H 50 MET HA 3.21 . . . 32 3JHNHA 52 PHE H 52 PHE HA 7.58 . . . 33 3JHNHA 53 GLY H 53 GLY HA 5.02 . . . 34 3JHNHA 54 ASN H 54 ASN HA 5.53 . . . 35 3JHNHA 55 VAL H 55 VAL HA 6.47 . . . 36 3JHNHA 56 ILE H 56 ILE HA 8.3 . . . 37 3JHNHA 57 SER H 57 SER HA 6.51 . . . 38 3JHNHA 58 ALA H 58 ALA HA 6.92 . . . 39 3JHNHA 59 LYS H 59 LYS HA 7.28 . . . 40 3JHNHA 60 VAL H 60 VAL HA 8.17 . . . 41 3JHNHA 62 ILE H 62 ILE HA 8.75 . . . 42 3JHNHA 63 ASP H 63 ASP HA 6.64 . . . 43 3JHNHA 64 LYS H 64 LYS HA 4.06 . . . 44 3JHNHA 65 GLN H 65 GLN HA 7.24 . . . 45 3JHNHA 66 THR H 66 THR HA 8.36 . . . 46 3JHNHA 67 ASN H 67 ASN HA 6.41 . . . 47 3JHNHA 68 LEU H 68 LEU HA 8.16 . . . 48 3JHNHA 74 PHE H 74 PHE HA 8.98 . . . 49 3JHNHA 75 VAL H 75 VAL HA 3.75 . . . 50 3JHNHA 76 SER H 76 SER HA 9.28 . . . 51 3JHNHA 77 TYR H 77 TYR HA 9.11 . . . 52 3JHNHA 78 ASP H 78 ASP HA 4.37 . . . 53 3JHNHA 79 ASN H 79 ASN HA 7.79 . . . 54 3JHNHA 81 VAL H 81 VAL HA 5.27 . . . 55 3JHNHA 82 SER H 82 SER HA 3.88 . . . 56 3JHNHA 83 ALA H 83 ALA HA 4.22 . . . 57 3JHNHA 84 GLN H 84 GLN HA 4.36 . . . 58 3JHNHA 85 ALA H 85 ALA HA 6.06 . . . 59 3JHNHA 86 ALA H 86 ALA HA 3.86 . . . 60 3JHNHA 87 ILE H 87 ILE HA 3.49 . . . 61 3JHNHA 88 GLN H 88 GLN HA 3.46 . . . 62 3JHNHA 89 ALA H 89 ALA HA 5.98 . . . 63 3JHNHA 90 MET H 90 MET HA 7.68 . . . 64 3JHNHA 91 ASN H 91 ASN HA 4.18 . . . 65 3JHNHA 92 GLY H 92 GLY HA 6.96 . . . 66 3JHNHA 93 PHE H 93 PHE HA 2.26 . . . 67 3JHNHA 94 GLN H 94 GLN HA 5.65 . . . 68 3JHNHA 95 ILE H 95 ILE HA 8.49 . . . 69 3JHNHA 96 GLY H 96 GLY HA 4.06 . . . 70 3JHNHA 96 GLY H 96 GLY HA 5.48 . . . 71 3JHNHA 98 LYS H 98 LYS HA 8.58 . . . 72 3JHNHA 99 ARG H 99 ARG HA 8.56 . . . 73 3JHNHA 100 LEU H 100 LEU HA 3.45 . . . 74 3JHNHA 101 LYS H 101 LYS HA 2.79 . . . 75 3JHNHA 102 VAL H 102 VAL HA 8.51 . . . 76 3JHNHA 103 GLN H 103 GLN HA 7.47 . . . 77 3JHNHA 104 LEU H 104 LEU HA 4.06 . . . 78 3JHNHA 105 LYS H 105 LYS HA 3.77 . . . 79 3JHNHA 106 ARG H 106 ARG HA 7.44 . . . 80 3JHNHA 107 SER H 107 SER HA 6.58 . . . 81 3JHNHA 108 LYS H 108 LYS HA 6.25 . . . 82 3JHNHA 109 ASN H 109 ASN HA 5.26 . . . 83 3JHNHA 110 ASP H 110 ASP HA 6.24 . . . 84 3JHNHA 111 SER H 111 SER HA 7.67 . . . 85 3JHNHA 112 LYS H 112 LYS HA 5.92 . . . 86 3JHNHA 114 TRP H 114 TRP HA 7 . . . stop_ save_