data_16683 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; RRM domain of mRNA export adaptor REF2-I bound to HSV-1 ICP27 peptide ; _BMRB_accession_number 16683 _BMRB_flat_file_name bmr16683.str _Entry_type original _Submission_date 2010-01-18 _Accession_date 2010-01-18 _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 Tunnicliffe Richard B. . 2 Golovanov Alexander P. . 3 Wilson Stuart A. . 4 Hautbergue Guillaume M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 899 "13C chemical shifts" 627 "15N chemical shifts" 159 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-01-25 original author . stop_ _Original_release_date 2011-01-25 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Basis for the Recognition of Cellular mRNA Export Factor REF by Herpes Viral Proteins HSV-1 ICP27 and HVS ORF57.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21253573 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tunnicliffe Richard B. . 2 Hautbergue Guillaume M. . 3 Kalra Priti . . 4 Jackson Brian R. . 5 Whitehouse Adrian . . 6 Wilson Stuart A. . 7 Golovanov Alexander P. . stop_ _Journal_abbreviation 'PLoS Pathog.' _Journal_name_full 'PLoS pathogens' _Journal_volume 7 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e1001244 _Page_last . _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'REF2-I/HSV-1 ICP27 peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label REF_54-155 $REF_54-155 ICP27_103-138 $ICP27_103-138 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_REF_54-155 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common REF_54-155 _Molecular_mass 13596.237 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 124 _Mol_residue_sequence ; MASMTGGQQMGRDPDKWQHD LFDSGCGGGEGVETGAKLLV SNLDFGVSDADIQELFAEFG TLKKAAVDYDRSGRSLGTAD VHFERRADALKAMKQYKGVP LDGRPMDIQLVASQIDLEHH HHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 40 MET 2 41 ALA 3 42 SER 4 43 MET 5 44 THR 6 45 GLY 7 46 GLY 8 47 GLN 9 48 GLN 10 49 MET 11 50 GLY 12 51 ARG 13 52 ASP 14 53 PRO 15 54 ASP 16 55 LYS 17 56 TRP 18 57 GLN 19 58 HIS 20 59 ASP 21 60 LEU 22 61 PHE 23 62 ASP 24 63 SER 25 64 GLY 26 65 CYS 27 66 GLY 28 67 GLY 29 68 GLY 30 69 GLU 31 70 GLY 32 71 VAL 33 72 GLU 34 73 THR 35 74 GLY 36 75 ALA 37 76 LYS 38 77 LEU 39 78 LEU 40 79 VAL 41 80 SER 42 81 ASN 43 82 LEU 44 83 ASP 45 84 PHE 46 85 GLY 47 86 VAL 48 87 SER 49 88 ASP 50 89 ALA 51 90 ASP 52 91 ILE 53 92 GLN 54 93 GLU 55 94 LEU 56 95 PHE 57 96 ALA 58 97 GLU 59 98 PHE 60 99 GLY 61 100 THR 62 101 LEU 63 102 LYS 64 103 LYS 65 104 ALA 66 105 ALA 67 106 VAL 68 107 ASP 69 108 TYR 70 109 ASP 71 110 ARG 72 111 SER 73 112 GLY 74 113 ARG 75 114 SER 76 115 LEU 77 116 GLY 78 117 THR 79 118 ALA 80 119 ASP 81 120 VAL 82 121 HIS 83 122 PHE 84 123 GLU 85 124 ARG 86 125 ARG 87 126 ALA 88 127 ASP 89 128 ALA 90 129 LEU 91 130 LYS 92 131 ALA 93 132 MET 94 133 LYS 95 134 GLN 96 135 TYR 97 136 LYS 98 137 GLY 99 138 VAL 100 139 PRO 101 140 LEU 102 141 ASP 103 142 GLY 104 143 ARG 105 144 PRO 106 145 MET 107 146 ASP 108 147 ILE 109 148 GLN 110 149 LEU 111 150 VAL 112 151 ALA 113 152 SER 114 153 GLN 115 154 ILE 116 155 ASP 117 156 LEU 118 157 GLU 119 158 HIS 120 159 HIS 121 160 HIS 122 161 HIS 123 162 HIS 124 163 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 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 16697 REF_54-155 100.00 124 100.00 100.00 2.67e-84 BMRB 17693 RNA_AND_EXPORT_FACTOR-BINDING_PROTEIN_2 100.00 124 100.00 100.00 2.67e-84 PDB 2KT5 "Rrm Domain Of Mrna Export Adaptor Ref2-I Bound To Hsv-1 Icp27 Peptide" 100.00 124 100.00 100.00 2.67e-84 PDB 2YKA "Rrm Domain Of Mrna Export Adaptor Ref2-i Bound To Hvs Orf57 Peptide" 99.19 124 100.00 100.00 1.82e-83 stop_ save_ save_ICP27_103-138 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ICP27_103-138 _Molecular_mass 4268.970 _Mol_thiol_state 'all free' _Details . _Residue_count 40 _Mol_residue_sequence ; GPLGSVWSRLGARRPSCSPE RHGGKVARLQPPPTKAQPAR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 99 GLY 2 100 PRO 3 101 LEU 4 102 GLY 5 103 SER 6 104 VAL 7 105 TRP 8 106 SER 9 107 ARG 10 108 LEU 11 109 GLY 12 110 ALA 13 111 ARG 14 112 ARG 15 113 PRO 16 114 SER 17 115 CYS 18 116 SER 19 117 PRO 20 118 GLU 21 119 ARG 22 120 HIS 23 121 GLY 24 122 GLY 25 123 LYS 26 124 VAL 27 125 ALA 28 126 ARG 29 127 LEU 30 128 GLN 31 129 PRO 32 130 PRO 33 131 PRO 34 132 THR 35 133 LYS 36 134 ALA 37 135 GLN 38 136 PRO 39 137 ALA 40 138 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 16696 ICP27_103-138 100.00 40 100.00 100.00 5.97e-18 PDB 2KT5 "Rrm Domain Of Mrna Export Adaptor Ref2-I Bound To Hsv-1 Icp27 Peptide" 100.00 40 100.00 100.00 5.97e-18 DBJ BAE44978 "ICP27 [Human herpesvirus 1]" 87.50 512 97.14 100.00 1.62e-12 DBJ BAE44979 "ICP27 [Human herpesvirus 1]" 87.50 512 97.14 100.00 1.64e-12 DBJ BAE44980 "ICP27 [Human herpesvirus 1]" 87.50 512 97.14 100.00 1.62e-12 DBJ BAE44981 "ICP27 [Human herpesvirus 1]" 87.50 512 97.14 100.00 1.62e-12 DBJ BAE44982 "ICP27 [Human herpesvirus 1]" 87.50 512 97.14 100.00 1.62e-12 EMBL CAA32290 "immediate early protein [Human herpesvirus 1]" 87.50 512 97.14 100.00 1.52e-12 GB AAF43147 "ICP27 [human herpesvirus 1]" 87.50 512 100.00 100.00 4.44e-13 GB ACM62278 "multifunctional expression regulator [Human herpesvirus 1]" 87.50 512 97.14 100.00 1.56e-12 GB ACU57136 "immediate-early protein ICP27 [Human herpesvirus 1]" 87.50 512 97.14 100.00 1.50e-12 GB ADD60047 "multifunctional expression regulator [Human herpesvirus 1]" 87.50 512 97.14 100.00 1.66e-12 GB ADD60124 "multifunctional expression regulator [Human herpesvirus 1]" 87.50 512 97.14 100.00 1.69e-12 REF NP_044657 "multifunctional expression regulator [Human herpesvirus 1]" 87.50 512 97.14 100.00 1.52e-12 SP P10238 "RecName: Full=mRNA export factor; AltName: Full=Immediate-early protein IE63; AltName: Full=Infected cell protein 27; Short=ICP" 87.50 512 97.14 100.00 1.52e-12 SP P36295 "RecName: Full=mRNA export factor; AltName: Full=Immediate-early protein IE63; AltName: Full=Infected cell protein 27; Short=ICP" 87.50 511 97.14 100.00 1.54e-12 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _Organism_acronym _ICTVdb_decimal_code _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $REF_54-155 Mouse . . 10090 Eukaryota Metazoa Mus musculus $ICP27_103-138 'Herpes simplex virus type 1' HHV-1 00.031.1.01.001. 10298 . . Simplexvirus . 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 $REF_54-155 'recombinant technology' . Escherichia coli 'BL21 (DE3) RP' pET24b $ICP27_103-138 'recombinant technology' . Escherichia coli 'BL21 (DE3) RP' pGEX-6P-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '13C/15N-REF 54-155 and unlabelled ICP27 103-138 (1:2)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $REF_54-155 1 mM '[U-99% 13C; U-99% 15N]' $ICP27_103-138 2 mM 'natural abundance' 'Na phosphate buffer' 20 mM 'natural abundance' NaCl 50 mM 'natural abundance' L-Arg 50 mM 'natural abundance' L-Glu 50 mM 'natural abundance' 2-mercaptoethanol 50 mM 'natural abundance' DTT 10 mM 'natural abundance' EDTA 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '13C/15N ICP27 103-138 and unlabelled REF 54-155 (1:2)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ICP27_103-138 1 mM '[U-99% 13C; U-99% 15N]' $REF_54-155 2 mM 'natural abundance' 'Na phosphate buffer' 20 mM 'natural abundance' NaCl 50 mM 'natural abundance' L-Arg 50 mM 'natural abundance' L-Glu 50 mM 'natural abundance' 2-mercaptoethanol 50 mM 'natural abundance' DTT 10 mM 'natural abundance' EDTA 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'P.GUNTERT ET AL.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details 'Majority of spectra acquired on 600' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II+' _Field_strength 700 _Details 'Used for carbonyl backbone assignment spectra' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details 'Used for filtered NOESY spectra' save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_filtered_13C-NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'filtered 13C-NOESY' _Sample_label $sample_1 save_ save_filtered_13C-NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'filtered 13C-NOESY' _Sample_label $sample_2 save_ save_3D_13C-separated_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_2 save_ save_3D_15N-separated_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_2 save_ save_3D_Standard_triple-resonance_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Standard triple-resonance' _Sample_label $sample_1 save_ save_3d_Standard_triple-resonance_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3d Standard triple-resonance' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details '20 mM Na phosphate buffer, pH 6.2, 50 mM NaCl, 50 mM L-Arg, 50 mM L-Glu, 50 mM 2-mercaptoethanol, 10 mM DTT, 10 mM EDTA' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 0.5 mM pH 6.2 0.05 pH pressure 1 . atm temperature 303 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_shift_ref _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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_1 _Saveframe_category assigned_chemical_shifts _Details 'The file contains assignments for REF(54-155) merged with assignments of ICP27(103-138). Numbering of ICP27 peptide with the N-terminal tag starts from residue 200 in the file.' loop_ _Software_label $CYANA $SPARKY stop_ loop_ _Experiment_label '3D Standard triple-resonance' '3d Standard triple-resonance' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $shift_ref _Mol_system_component_name REF_54-155 _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 42 3 SER HA H 4.559 0.020 1 2 42 3 SER HB2 H 3.898 0.020 1 3 42 3 SER C C 174.420 0.100 1 4 42 3 SER CA C 58.354 0.100 1 5 42 3 SER CB C 63.912 0.100 1 6 43 4 MET H H 8.673 0.020 1 7 43 4 MET HA H 4.625 0.020 1 8 43 4 MET HB2 H 2.167 0.020 1 9 43 4 MET HB3 H 2.074 0.020 1 10 43 4 MET HE H 2.090 0.020 1 11 43 4 MET HG2 H 2.642 0.020 1 12 43 4 MET HG3 H 2.517 0.020 1 13 43 4 MET C C 176.440 0.100 1 14 43 4 MET CA C 55.781 0.100 1 15 43 4 MET CB C 32.862 0.100 1 16 43 4 MET CE C 17.710 0.100 1 17 43 4 MET CG C 32.942 0.100 1 18 43 4 MET N N 122.745 0.100 1 19 44 5 THR H H 8.233 0.020 1 20 44 5 THR HA H 4.386 0.020 1 21 44 5 THR HB H 4.291 0.020 1 22 44 5 THR HG2 H 1.223 0.020 1 23 44 5 THR C C 175.110 0.100 1 24 44 5 THR CA C 61.985 0.100 1 25 44 5 THR CB C 70.039 0.100 1 26 44 5 THR CG2 C 21.462 0.100 1 27 44 5 THR N N 114.663 0.100 1 28 45 6 GLY H H 8.461 0.020 1 29 45 6 GLY HA2 H 4.030 0.020 1 30 45 6 GLY HA3 H 4.030 0.020 1 31 45 6 GLY C C 174.710 0.100 1 32 45 6 GLY CA C 45.543 0.100 1 33 45 6 GLY N N 111.233 0.100 1 34 46 7 GLY HA2 H 3.997 0.020 1 35 46 7 GLY HA3 H 3.986 0.020 1 36 46 7 GLY C C 174.290 0.100 1 37 46 7 GLY CA C 45.322 0.100 1 38 47 8 GLN H H 8.325 0.020 1 39 47 8 GLN HA H 4.346 0.020 1 40 47 8 GLN HB2 H 2.084 0.020 1 41 47 8 GLN HB3 H 2.110 0.020 1 42 47 8 GLN HE21 H 6.870 0.020 1 43 47 8 GLN HE22 H 7.534 0.020 1 44 47 8 GLN HG2 H 2.370 0.020 1 45 47 8 GLN HG3 H 2.378 0.020 1 46 47 8 GLN C C 176.050 0.100 1 47 47 8 GLN CA C 56.180 0.100 1 48 47 8 GLN CB C 29.462 0.100 1 49 47 8 GLN CG C 33.564 0.100 1 50 47 8 GLN N N 119.716 0.100 1 51 47 8 GLN NE2 N 112.200 0.100 1 52 48 9 GLN H H 8.505 0.020 1 53 48 9 GLN HA H 4.345 0.020 1 54 48 9 GLN HB2 H 2.011 0.020 1 55 48 9 GLN HB3 H 2.118 0.020 1 56 48 9 GLN HE21 H 6.867 0.020 1 57 48 9 GLN HE22 H 7.512 0.020 1 58 48 9 GLN HG2 H 2.359 0.020 1 59 48 9 GLN HG3 H 2.376 0.020 1 60 48 9 GLN C C 175.960 0.100 1 61 48 9 GLN CA C 56.257 0.100 1 62 48 9 GLN CB C 28.964 0.100 1 63 48 9 GLN CG C 33.564 0.100 1 64 48 9 GLN N N 121.317 0.100 1 65 48 9 GLN NE2 N 112.300 0.100 1 66 49 10 MET H H 8.427 0.020 1 67 49 10 MET HA H 4.491 0.020 1 68 49 10 MET HB2 H 2.028 0.020 1 69 49 10 MET HB3 H 2.106 0.020 1 70 49 10 MET HG2 H 2.558 0.020 1 71 49 10 MET HG3 H 2.638 0.020 1 72 49 10 MET C C 176.640 0.100 1 73 49 10 MET CA C 55.735 0.100 1 74 49 10 MET CB C 32.524 0.100 1 75 49 10 MET CG C 32.012 0.100 1 76 49 10 MET N N 121.446 0.100 1 77 50 11 GLY H H 8.434 0.020 1 78 50 11 GLY HA2 H 3.976 0.020 1 79 50 11 GLY HA3 H 3.980 0.020 1 80 50 11 GLY C C 173.760 0.100 1 81 50 11 GLY CA C 45.336 0.100 1 82 50 11 GLY N N 109.911 0.100 1 83 51 12 ARG H H 8.133 0.020 1 84 51 12 ARG HA H 4.383 0.020 1 85 51 12 ARG HB2 H 1.740 0.020 1 86 51 12 ARG HB3 H 1.831 0.020 1 87 51 12 ARG HD2 H 3.133 0.020 1 88 51 12 ARG HD3 H 3.124 0.020 1 89 51 12 ARG HG2 H 1.599 0.020 1 90 51 12 ARG HG3 H 1.591 0.020 1 91 51 12 ARG C C 175.680 0.100 1 92 51 12 ARG CA C 55.850 0.100 1 93 51 12 ARG CB C 30.924 0.100 1 94 51 12 ARG CD C 43.260 0.100 1 95 51 12 ARG CG C 26.764 0.100 1 96 51 12 ARG N N 120.041 0.100 1 97 52 13 ASP H H 8.455 0.020 1 98 52 13 ASP HA H 4.893 0.020 1 99 52 13 ASP HB2 H 2.578 0.020 1 100 52 13 ASP HB3 H 2.791 0.020 1 101 52 13 ASP C C 174.780 0.100 1 102 52 13 ASP CA C 52.299 0.100 1 103 52 13 ASP CB C 41.183 0.100 1 104 52 13 ASP N N 123.029 0.100 1 105 53 14 PRO HA H 4.276 0.020 1 106 53 14 PRO HB2 H 1.948 0.020 1 107 53 14 PRO HB3 H 2.249 0.020 1 108 53 14 PRO HD2 H 3.867 0.020 1 109 53 14 PRO HD3 H 3.802 0.020 1 110 53 14 PRO HG2 H 1.998 0.020 1 111 53 14 PRO HG3 H 2.004 0.020 1 112 53 14 PRO C C 177.070 0.100 1 113 53 14 PRO CA C 63.816 0.100 1 114 53 14 PRO CB C 32.098 0.100 1 115 53 14 PRO CD C 50.756 0.100 1 116 53 14 PRO CG C 27.202 0.100 1 117 54 15 ASP H H 8.354 0.020 1 118 54 15 ASP HA H 4.584 0.020 1 119 54 15 ASP HB2 H 2.629 0.020 1 120 54 15 ASP HB3 H 2.646 0.020 1 121 54 15 ASP C C 176.690 0.100 1 122 54 15 ASP CA C 54.968 0.100 1 123 54 15 ASP CB C 41.116 0.100 1 124 54 15 ASP N N 118.771 0.100 1 125 55 16 LYS H H 7.902 0.020 1 126 55 16 LYS HA H 4.226 0.020 1 127 55 16 LYS HB2 H 1.740 0.020 1 128 55 16 LYS HB3 H 1.694 0.020 1 129 55 16 LYS HD2 H 1.614 0.020 1 130 55 16 LYS HD3 H 1.608 0.020 1 131 55 16 LYS HE2 H 2.929 0.020 1 132 55 16 LYS HE3 H 2.943 0.020 1 133 55 16 LYS HG2 H 1.264 0.020 1 134 55 16 LYS HG3 H 1.251 0.020 1 135 55 16 LYS C C 176.450 0.100 1 136 55 16 LYS CA C 56.761 0.100 1 137 55 16 LYS CB C 32.820 0.100 1 138 55 16 LYS CD C 29.017 0.100 1 139 55 16 LYS CE C 42.050 0.100 1 140 55 16 LYS CG C 24.421 0.100 1 141 55 16 LYS N N 120.156 0.100 1 142 56 17 TRP H H 7.962 0.020 1 143 56 17 TRP HA H 4.663 0.020 1 144 56 17 TRP HB2 H 3.267 0.020 1 145 56 17 TRP HB3 H 3.280 0.020 1 146 56 17 TRP HD1 H 7.273 0.020 1 147 56 17 TRP HE1 H 10.168 0.020 1 148 56 17 TRP HE3 H 7.610 0.020 1 149 56 17 TRP HH2 H 7.221 0.020 1 150 56 17 TRP HZ2 H 7.479 0.020 1 151 56 17 TRP HZ3 H 7.116 0.020 1 152 56 17 TRP C C 176.240 0.100 1 153 56 17 TRP CA C 57.405 0.100 1 154 56 17 TRP CB C 29.104 0.100 1 155 56 17 TRP CD1 C 127.210 0.100 1 156 56 17 TRP CE3 C 121.563 0.100 1 157 56 17 TRP CH2 C 124.728 0.100 1 158 56 17 TRP CZ2 C 114.634 0.100 1 159 56 17 TRP CZ3 C 121.360 0.100 1 160 56 17 TRP N N 120.480 0.100 1 161 56 17 TRP NE1 N 129.349 0.100 1 162 57 18 GLN H H 8.011 0.020 1 163 57 18 GLN HA H 4.166 0.020 1 164 57 18 GLN HB2 H 1.835 0.020 1 165 57 18 GLN HB3 H 1.960 0.020 1 166 57 18 GLN HE21 H 6.805 0.020 1 167 57 18 GLN HE22 H 7.433 0.020 1 168 57 18 GLN HG2 H 2.091 0.020 1 169 57 18 GLN HG3 H 2.110 0.020 1 170 57 18 GLN C C 175.710 0.100 1 171 57 18 GLN CA C 56.280 0.100 1 172 57 18 GLN CB C 28.844 0.100 1 173 57 18 GLN CG C 32.554 0.100 1 174 57 18 GLN N N 120.900 0.100 1 175 57 18 GLN NE2 N 112.058 0.100 1 176 58 19 HIS H H 8.162 0.020 1 177 58 19 HIS HA H 4.544 0.020 1 178 58 19 HIS HB2 H 3.186 0.020 1 179 58 19 HIS HB3 H 3.111 0.020 1 180 58 19 HIS HD2 H 7.175 0.020 1 181 58 19 HIS HE1 H 8.213 0.020 1 182 58 19 HIS C C 174.660 0.100 1 183 58 19 HIS CA C 56.260 0.100 1 184 58 19 HIS CB C 29.544 0.100 1 185 58 19 HIS CD2 C 121.060 0.100 1 186 58 19 HIS CE1 C 137.560 0.100 1 187 58 19 HIS N N 119.286 0.100 1 188 59 20 ASP H H 8.380 0.020 1 189 59 20 ASP HA H 4.571 0.020 1 190 59 20 ASP HB2 H 2.666 0.020 1 191 59 20 ASP HB3 H 2.646 0.020 1 192 59 20 ASP C C 176.160 0.100 1 193 59 20 ASP CA C 54.660 0.100 1 194 59 20 ASP CB C 41.130 0.100 1 195 59 20 ASP N N 120.646 0.100 1 196 60 21 LEU H H 8.069 0.020 1 197 60 21 LEU HA H 4.234 0.020 1 198 60 21 LEU HB2 H 1.408 0.020 1 199 60 21 LEU HB3 H 1.492 0.020 1 200 60 21 LEU HD1 H 0.799 0.020 1 201 60 21 LEU HD2 H 0.861 0.020 1 202 60 21 LEU HG H 1.501 0.020 1 203 60 21 LEU C C 177.210 0.100 1 204 60 21 LEU CA C 55.718 0.100 1 205 60 21 LEU CB C 42.270 0.100 1 206 60 21 LEU CD1 C 23.612 0.100 1 207 60 21 LEU CD2 C 24.892 0.100 1 208 60 21 LEU CG C 26.932 0.100 1 209 60 21 LEU N N 121.482 0.100 1 210 61 22 PHE H H 8.123 0.020 1 211 61 22 PHE HA H 4.610 0.020 1 212 61 22 PHE HB2 H 3.028 0.020 1 213 61 22 PHE HB3 H 3.186 0.020 1 214 61 22 PHE HD1 H 7.259 0.020 1 215 61 22 PHE HD2 H 7.259 0.020 1 216 61 22 PHE HE1 H 7.327 0.020 1 217 61 22 PHE HE2 H 7.327 0.020 1 218 61 22 PHE HZ H 7.307 0.020 1 219 61 22 PHE C C 175.510 0.100 1 220 61 22 PHE CA C 57.612 0.100 1 221 61 22 PHE CB C 39.427 0.100 1 222 61 22 PHE CD1 C 131.501 0.100 1 223 61 22 PHE CD2 C 131.501 0.100 1 224 61 22 PHE CE1 C 130.460 0.100 1 225 61 22 PHE CE2 C 130.460 0.100 1 226 61 22 PHE CZ C 129.648 0.100 1 227 61 22 PHE N N 119.541 0.100 1 228 62 23 ASP H H 8.200 0.020 1 229 62 23 ASP HA H 4.653 0.020 1 230 62 23 ASP HB2 H 2.751 0.020 1 231 62 23 ASP HB3 H 2.660 0.020 1 232 62 23 ASP C C 176.280 0.100 1 233 62 23 ASP CA C 54.313 0.100 1 234 62 23 ASP CB C 41.440 0.100 1 235 62 23 ASP N N 121.666 0.100 1 236 63 24 SER H H 8.328 0.020 1 237 63 24 SER HA H 4.402 0.020 1 238 63 24 SER HB2 H 3.989 0.020 1 239 63 24 SER HB3 H 3.938 0.020 1 240 63 24 SER C C 175.360 0.100 1 241 63 24 SER CA C 59.033 0.100 1 242 63 24 SER CB C 63.885 0.100 1 243 63 24 SER N N 116.981 0.100 1 244 64 25 GLY H H 8.546 0.020 1 245 64 25 GLY HA2 H 4.024 0.020 1 246 64 25 GLY HA3 H 4.049 0.020 1 247 64 25 GLY C C 174.440 0.100 1 248 64 25 GLY CA C 45.596 0.100 1 249 64 25 GLY N N 110.617 0.100 1 250 65 26 CYS H H 8.223 0.020 1 251 65 26 CYS HA H 4.573 0.020 1 252 65 26 CYS HB2 H 2.983 0.020 1 253 65 26 CYS HB3 H 2.977 0.020 1 254 65 26 CYS HG H 1.531 0.020 1 255 65 26 CYS C C 175.160 0.100 1 256 65 26 CYS CA C 58.595 0.100 1 257 65 26 CYS CB C 27.939 0.100 1 258 65 26 CYS N N 118.209 0.100 1 259 66 27 GLY H H 8.577 0.020 1 260 66 27 GLY HA2 H 4.016 0.020 1 261 66 27 GLY HA3 H 4.005 0.020 1 262 66 27 GLY C C 174.660 0.100 1 263 66 27 GLY CA C 45.424 0.100 1 264 66 27 GLY N N 111.116 0.100 1 265 67 28 GLY H H 8.356 0.020 1 266 67 28 GLY HA2 H 4.030 0.020 1 267 67 28 GLY HA3 H 4.030 0.020 1 268 67 28 GLY C C 174.690 0.100 1 269 67 28 GLY CA C 45.444 0.100 1 270 67 28 GLY N N 108.826 0.100 1 271 68 29 GLY H H 8.334 0.020 1 272 68 29 GLY HA2 H 3.997 0.020 1 273 68 29 GLY HA3 H 4.009 0.020 1 274 68 29 GLY C C 174.250 0.100 1 275 68 29 GLY CA C 45.214 0.100 1 276 68 29 GLY N N 108.591 0.100 1 277 69 30 GLU H H 8.483 0.020 1 278 69 30 GLU HA H 4.336 0.020 1 279 69 30 GLU HB2 H 1.993 0.020 1 280 69 30 GLU HB3 H 2.110 0.020 1 281 69 30 GLU HG2 H 2.301 0.020 1 282 69 30 GLU HG3 H 2.340 0.020 1 283 69 30 GLU C C 177.100 0.100 1 284 69 30 GLU CA C 56.880 0.100 1 285 69 30 GLU CB C 29.944 0.100 1 286 69 30 GLU CG C 36.070 0.100 1 287 69 30 GLU N N 120.451 0.100 1 288 70 31 GLY H H 8.518 0.020 1 289 70 31 GLY HA2 H 3.997 0.020 1 290 70 31 GLY HA3 H 4.010 0.020 1 291 70 31 GLY C C 173.980 0.100 1 292 70 31 GLY CA C 45.400 0.100 1 293 70 31 GLY N N 109.872 0.100 1 294 71 32 VAL H H 7.897 0.020 1 295 71 32 VAL HA H 4.199 0.020 1 296 71 32 VAL HB H 2.104 0.020 1 297 71 32 VAL HG1 H 0.940 0.020 1 298 71 32 VAL HG2 H 0.925 0.020 1 299 71 32 VAL C C 175.970 0.100 1 300 71 32 VAL CA C 62.051 0.100 1 301 71 32 VAL CB C 32.634 0.100 1 302 71 32 VAL CG1 C 21.175 0.100 1 303 71 32 VAL CG2 C 20.576 0.100 1 304 71 32 VAL N N 118.633 0.100 1 305 72 33 GLU H H 8.579 0.020 1 306 72 33 GLU HA H 4.487 0.020 1 307 72 33 GLU HB2 H 2.155 0.020 1 308 72 33 GLU HB3 H 2.103 0.020 1 309 72 33 GLU HG2 H 2.378 0.020 1 310 72 33 GLU HG3 H 2.362 0.020 1 311 72 33 GLU C C 176.500 0.100 1 312 72 33 GLU CA C 56.440 0.100 1 313 72 33 GLU CB C 30.502 0.100 1 314 72 33 GLU CG C 36.662 0.100 1 315 72 33 GLU N N 124.961 0.100 1 316 73 34 THR H H 8.300 0.020 1 317 73 34 THR HA H 4.525 0.020 1 318 73 34 THR HB H 4.442 0.020 1 319 73 34 THR HG2 H 1.286 0.020 1 320 73 34 THR C C 175.580 0.100 1 321 73 34 THR CA C 61.842 0.100 1 322 73 34 THR CB C 70.256 0.100 1 323 73 34 THR CG2 C 21.543 0.100 1 324 73 34 THR N N 115.614 0.100 1 325 74 35 GLY H H 8.890 0.020 1 326 74 35 GLY HA2 H 3.852 0.020 1 327 74 35 GLY HA3 H 4.245 0.020 1 328 74 35 GLY C C 173.200 0.100 1 329 74 35 GLY CA C 45.608 0.100 1 330 74 35 GLY N N 112.187 0.100 1 331 75 36 ALA H H 8.080 0.020 1 332 75 36 ALA HA H 4.614 0.020 1 333 75 36 ALA HB H 1.270 0.020 1 334 75 36 ALA C C 174.320 0.100 1 335 75 36 ALA CA C 51.915 0.100 1 336 75 36 ALA CB C 22.711 0.100 1 337 75 36 ALA N N 118.476 0.100 1 338 76 37 LYS H H 8.613 0.020 1 339 76 37 LYS HA H 5.062 0.020 1 340 76 37 LYS HB2 H 1.374 0.020 1 341 76 37 LYS HB3 H 1.572 0.020 1 342 76 37 LYS HD2 H 1.368 0.020 1 343 76 37 LYS HD3 H 1.360 0.020 1 344 76 37 LYS HE2 H 2.631 0.020 1 345 76 37 LYS HE3 H 2.648 0.020 1 346 76 37 LYS HG2 H 0.972 0.020 1 347 76 37 LYS HG3 H 0.650 0.020 1 348 76 37 LYS C C 174.320 0.100 1 349 76 37 LYS CA C 55.064 0.100 1 350 76 37 LYS CB C 34.896 0.100 1 351 76 37 LYS CD C 29.631 0.100 1 352 76 37 LYS CE C 41.600 0.100 1 353 76 37 LYS CG C 24.672 0.100 1 354 76 37 LYS N N 121.442 0.100 1 355 77 38 LEU H H 9.439 0.020 1 356 77 38 LEU HA H 5.300 0.020 1 357 77 38 LEU HB2 H 1.737 0.020 1 358 77 38 LEU HB3 H 1.106 0.020 1 359 77 38 LEU HD1 H 0.836 0.020 1 360 77 38 LEU HD2 H 0.822 0.020 1 361 77 38 LEU HG H 0.967 0.020 1 362 77 38 LEU C C 175.910 0.100 1 363 77 38 LEU CA C 52.615 0.100 1 364 77 38 LEU CB C 44.104 0.100 1 365 77 38 LEU CD1 C 23.262 0.100 1 366 77 38 LEU CD2 C 23.170 0.100 1 367 77 38 LEU CG C 26.493 0.100 1 368 77 38 LEU N N 120.812 0.100 1 369 78 39 LEU H H 9.031 0.020 1 370 78 39 LEU HA H 5.026 0.020 1 371 78 39 LEU HB2 H 1.429 0.020 1 372 78 39 LEU HB3 H 1.684 0.020 1 373 78 39 LEU HD1 H 0.854 0.020 1 374 78 39 LEU HD2 H 0.891 0.020 1 375 78 39 LEU HG H 1.480 0.020 1 376 78 39 LEU C C 176.400 0.100 1 377 78 39 LEU CA C 54.086 0.100 1 378 78 39 LEU CB C 43.220 0.100 1 379 78 39 LEU CD1 C 24.562 0.100 1 380 78 39 LEU CD2 C 24.264 0.100 1 381 78 39 LEU CG C 27.314 0.100 1 382 78 39 LEU N N 124.258 0.100 1 383 79 40 VAL H H 8.987 0.020 1 384 79 40 VAL HA H 4.995 0.020 1 385 79 40 VAL HB H 1.894 0.020 1 386 79 40 VAL HG1 H 1.027 0.020 1 387 79 40 VAL HG2 H 0.734 0.020 1 388 79 40 VAL C C 174.530 0.100 1 389 79 40 VAL CA C 60.774 0.100 1 390 79 40 VAL CB C 32.765 0.100 1 391 79 40 VAL CG1 C 21.722 0.100 1 392 79 40 VAL CG2 C 21.699 0.100 1 393 79 40 VAL N N 130.056 0.100 1 394 80 41 SER H H 9.650 0.020 1 395 80 41 SER HA H 5.349 0.020 1 396 80 41 SER HB2 H 3.783 0.020 1 397 80 41 SER HB3 H 4.030 0.020 1 398 80 41 SER C C 173.040 0.100 1 399 80 41 SER CA C 57.238 0.100 1 400 80 41 SER CB C 65.405 0.100 1 401 80 41 SER N N 121.171 0.100 1 402 81 42 ASN H H 8.752 0.020 1 403 81 42 ASN HA H 4.501 0.020 1 404 81 42 ASN HB2 H 2.511 0.020 1 405 81 42 ASN HB3 H 2.529 0.020 1 406 81 42 ASN HD21 H 8.300 0.020 1 407 81 42 ASN HD22 H 7.338 0.020 1 408 81 42 ASN C C 176.850 0.100 1 409 81 42 ASN CA C 54.153 0.100 1 410 81 42 ASN CB C 39.352 0.100 1 411 81 42 ASN N N 115.559 0.100 1 412 81 42 ASN ND2 N 112.100 0.100 1 413 82 43 LEU H H 8.156 0.020 1 414 82 43 LEU HA H 4.170 0.020 1 415 82 43 LEU HB2 H 1.226 0.020 1 416 82 43 LEU HB3 H 1.189 0.020 1 417 82 43 LEU HD1 H 0.738 0.020 1 418 82 43 LEU HD2 H 0.774 0.020 1 419 82 43 LEU HG H 0.466 0.020 1 420 82 43 LEU C C 177.700 0.100 1 421 82 43 LEU CA C 54.103 0.100 1 422 82 43 LEU CB C 42.830 0.100 1 423 82 43 LEU CD1 C 21.884 0.100 1 424 82 43 LEU CD2 C 22.080 0.100 1 425 82 43 LEU CG C 25.916 0.100 1 426 82 43 LEU N N 117.151 0.100 1 427 83 44 ASP H H 9.520 0.020 1 428 83 44 ASP HA H 4.180 0.020 1 429 83 44 ASP HB2 H 2.575 0.020 1 430 83 44 ASP HB3 H 2.680 0.020 1 431 83 44 ASP C C 177.920 0.100 1 432 83 44 ASP CA C 54.814 0.100 1 433 83 44 ASP CB C 43.688 0.100 1 434 83 44 ASP N N 122.011 0.100 1 435 84 45 PHE H H 8.213 0.020 1 436 84 45 PHE HA H 4.404 0.020 1 437 84 45 PHE HB2 H 3.074 0.020 1 438 84 45 PHE HB3 H 3.441 0.020 1 439 84 45 PHE HD1 H 7.282 0.020 1 440 84 45 PHE HD2 H 7.282 0.020 1 441 84 45 PHE HE1 H 7.255 0.020 1 442 84 45 PHE HE2 H 7.255 0.020 1 443 84 45 PHE HZ H 7.263 0.020 1 444 84 45 PHE C C 175.470 0.100 1 445 84 45 PHE CA C 59.460 0.100 1 446 84 45 PHE CB C 37.864 0.100 1 447 84 45 PHE CD1 C 131.267 0.100 1 448 84 45 PHE CD2 C 131.267 0.100 1 449 84 45 PHE CE1 C 130.866 0.100 1 450 84 45 PHE CE2 C 130.866 0.100 1 451 84 45 PHE CZ C 130.460 0.100 1 452 84 45 PHE N N 124.810 0.100 1 453 85 46 GLY H H 9.156 0.020 1 454 85 46 GLY HA2 H 4.267 0.020 1 455 85 46 GLY HA3 H 3.636 0.020 1 456 85 46 GLY C C 174.990 0.100 1 457 85 46 GLY CA C 44.960 0.100 1 458 85 46 GLY N N 107.308 0.100 1 459 86 47 VAL H H 7.345 0.020 1 460 86 47 VAL HA H 3.907 0.020 1 461 86 47 VAL HB H 2.052 0.020 1 462 86 47 VAL HG1 H 1.069 0.020 1 463 86 47 VAL HG2 H 0.997 0.020 1 464 86 47 VAL C C 175.940 0.100 1 465 86 47 VAL CA C 64.260 0.100 1 466 86 47 VAL CB C 30.634 0.100 1 467 86 47 VAL CG1 C 24.159 0.100 1 468 86 47 VAL CG2 C 22.030 0.100 1 469 86 47 VAL N N 122.661 0.100 1 470 87 48 SER H H 8.918 0.020 1 471 87 48 SER HA H 4.961 0.020 1 472 87 48 SER HB2 H 4.500 0.020 1 473 87 48 SER HB3 H 3.988 0.020 1 474 87 48 SER C C 174.990 0.100 1 475 87 48 SER CA C 56.364 0.100 1 476 87 48 SER CB C 68.244 0.100 1 477 87 48 SER N N 125.216 0.100 1 478 88 49 ASP H H 8.791 0.020 1 479 88 49 ASP HA H 4.189 0.020 1 480 88 49 ASP HB2 H 2.775 0.020 1 481 88 49 ASP HB3 H 2.940 0.020 1 482 88 49 ASP C C 177.820 0.100 1 483 88 49 ASP CA C 58.156 0.100 1 484 88 49 ASP CB C 40.400 0.100 1 485 88 49 ASP N N 119.966 0.100 1 486 89 50 ALA H H 8.135 0.020 1 487 89 50 ALA HA H 4.110 0.020 1 488 89 50 ALA HB H 1.452 0.020 1 489 89 50 ALA C C 180.380 0.100 1 490 89 50 ALA CA C 55.074 0.100 1 491 89 50 ALA CB C 18.257 0.100 1 492 89 50 ALA N N 119.806 0.100 1 493 90 51 ASP H H 7.675 0.020 1 494 90 51 ASP HA H 4.110 0.020 1 495 90 51 ASP HB2 H 2.245 0.020 1 496 90 51 ASP HB3 H 3.373 0.020 1 497 90 51 ASP C C 176.970 0.100 1 498 90 51 ASP CA C 57.640 0.100 1 499 90 51 ASP CB C 41.560 0.100 1 500 90 51 ASP N N 119.104 0.100 1 501 91 52 ILE H H 7.356 0.020 1 502 91 52 ILE HA H 3.777 0.020 1 503 91 52 ILE HB H 2.065 0.020 1 504 91 52 ILE HD1 H 0.534 0.020 1 505 91 52 ILE HG12 H 0.979 0.020 1 506 91 52 ILE HG13 H 1.658 0.020 1 507 91 52 ILE HG2 H 0.704 0.020 1 508 91 52 ILE C C 177.890 0.100 1 509 91 52 ILE CA C 61.557 0.100 1 510 91 52 ILE CB C 35.769 0.100 1 511 91 52 ILE CD1 C 8.952 0.100 1 512 91 52 ILE CG1 C 26.191 0.100 1 513 91 52 ILE CG2 C 18.449 0.100 1 514 91 52 ILE N N 116.598 0.100 1 515 92 53 GLN H H 8.727 0.020 1 516 92 53 GLN HA H 3.695 0.020 1 517 92 53 GLN HB2 H 2.254 0.020 1 518 92 53 GLN HB3 H 2.158 0.020 1 519 92 53 GLN HE21 H 7.495 0.020 1 520 92 53 GLN HE22 H 6.834 0.020 1 521 92 53 GLN HG2 H 2.463 0.020 1 522 92 53 GLN HG3 H 2.474 0.020 1 523 92 53 GLN C C 177.100 0.100 1 524 92 53 GLN CA C 59.830 0.100 1 525 92 53 GLN CB C 27.862 0.100 1 526 92 53 GLN CG C 34.099 0.100 1 527 92 53 GLN N N 120.119 0.100 1 528 92 53 GLN NE2 N 109.900 0.100 1 529 93 54 GLU H H 7.971 0.020 1 530 93 54 GLU HA H 4.066 0.020 1 531 93 54 GLU HB2 H 2.203 0.020 1 532 93 54 GLU HB3 H 1.972 0.020 1 533 93 54 GLU HG2 H 2.576 0.020 1 534 93 54 GLU HG3 H 2.333 0.020 1 535 93 54 GLU C C 178.920 0.100 1 536 93 54 GLU CA C 59.865 0.100 1 537 93 54 GLU CB C 29.551 0.100 1 538 93 54 GLU CG C 36.332 0.100 1 539 93 54 GLU N N 117.316 0.100 1 540 94 55 LEU H H 7.734 0.020 1 541 94 55 LEU HA H 3.965 0.020 1 542 94 55 LEU HB2 H 0.668 0.020 1 543 94 55 LEU HB3 H 1.507 0.020 1 544 94 55 LEU HD1 H 0.240 0.020 1 545 94 55 LEU HD2 H -0.031 0.020 1 546 94 55 LEU HG H 1.171 0.020 1 547 94 55 LEU C C 180.440 0.100 1 548 94 55 LEU CA C 57.533 0.100 1 549 94 55 LEU CB C 43.195 0.100 1 550 94 55 LEU CD1 C 25.252 0.100 1 551 94 55 LEU CD2 C 23.730 0.100 1 552 94 55 LEU CG C 25.824 0.100 1 553 94 55 LEU N N 115.398 0.100 1 554 95 56 PHE H H 8.202 0.020 1 555 95 56 PHE HA H 4.868 0.020 1 556 95 56 PHE HB2 H 2.935 0.020 1 557 95 56 PHE HB3 H 3.362 0.020 1 558 95 56 PHE HD1 H 7.838 0.020 1 559 95 56 PHE HD2 H 7.838 0.020 1 560 95 56 PHE HE1 H 7.098 0.020 1 561 95 56 PHE HE2 H 7.098 0.020 1 562 95 56 PHE HZ H 7.086 0.020 1 563 95 56 PHE C C 177.110 0.100 1 564 95 56 PHE CA C 62.449 0.100 1 565 95 56 PHE CB C 39.143 0.100 1 566 95 56 PHE CD1 C 132.059 0.100 1 567 95 56 PHE CD2 C 132.059 0.100 1 568 95 56 PHE CE1 C 130.255 0.100 1 569 95 56 PHE CE2 C 130.255 0.100 1 570 95 56 PHE CZ C 131.064 0.100 1 571 95 56 PHE N N 114.093 0.100 1 572 96 57 ALA H H 8.786 0.020 1 573 96 57 ALA HA H 4.655 0.020 1 574 96 57 ALA HB H 1.694 0.020 1 575 96 57 ALA C C 179.020 0.100 1 576 96 57 ALA CA C 54.624 0.100 1 577 96 57 ALA CB C 18.177 0.100 1 578 96 57 ALA N N 122.827 0.100 1 579 97 58 GLU H H 7.219 0.020 1 580 97 58 GLU HA H 4.055 0.020 1 581 97 58 GLU HB2 H 1.964 0.020 1 582 97 58 GLU HB3 H 1.800 0.020 1 583 97 58 GLU HG2 H 2.255 0.020 1 584 97 58 GLU HG3 H 2.055 0.020 1 585 97 58 GLU C C 177.000 0.100 1 586 97 58 GLU CA C 57.620 0.100 1 587 97 58 GLU CB C 30.431 0.100 1 588 97 58 GLU CG C 35.584 0.100 1 589 97 58 GLU N N 113.995 0.100 1 590 98 59 PHE H H 7.890 0.020 1 591 98 59 PHE HA H 4.360 0.020 1 592 98 59 PHE HB2 H 3.485 0.020 1 593 98 59 PHE HB3 H 3.159 0.020 1 594 98 59 PHE HD1 H 7.486 0.020 1 595 98 59 PHE HD2 H 7.486 0.020 1 596 98 59 PHE HE1 H 7.279 0.020 1 597 98 59 PHE HE2 H 7.279 0.020 1 598 98 59 PHE HZ H 6.891 0.020 1 599 98 59 PHE C C 174.610 0.100 1 600 98 59 PHE CA C 60.010 0.100 1 601 98 59 PHE CB C 40.710 0.100 1 602 98 59 PHE CD1 C 131.255 0.100 1 603 98 59 PHE CD2 C 131.255 0.100 1 604 98 59 PHE CE1 C 131.057 0.100 1 605 98 59 PHE CE2 C 131.057 0.100 1 606 98 59 PHE CZ C 129.407 0.100 1 607 98 59 PHE N N 114.242 0.100 1 608 99 60 GLY H H 7.525 0.020 1 609 99 60 GLY HA2 H 4.908 0.020 1 610 99 60 GLY HA3 H 3.939 0.020 1 611 99 60 GLY C C 171.800 0.100 1 612 99 60 GLY CA C 44.960 0.100 1 613 99 60 GLY N N 105.434 0.100 1 614 100 61 THR H H 8.247 0.020 1 615 100 61 THR HA H 4.146 0.020 1 616 100 61 THR HB H 4.088 0.020 1 617 100 61 THR HG2 H 1.241 0.020 1 618 100 61 THR C C 175.080 0.100 1 619 100 61 THR CA C 64.221 0.100 1 620 100 61 THR CB C 69.381 0.100 1 621 100 61 THR CG2 C 22.405 0.100 1 622 100 61 THR N N 112.985 0.100 1 623 101 62 LEU H H 8.946 0.020 1 624 101 62 LEU HA H 4.592 0.020 1 625 101 62 LEU HB2 H 1.723 0.020 1 626 101 62 LEU HB3 H 1.025 0.020 1 627 101 62 LEU HD1 H -0.088 0.020 1 628 101 62 LEU HD2 H -0.088 0.020 1 629 101 62 LEU HG H 0.797 0.020 1 630 101 62 LEU C C 177.450 0.100 1 631 101 62 LEU CA C 53.660 0.100 1 632 101 62 LEU CB C 42.970 0.100 1 633 101 62 LEU CD1 C 23.071 0.100 1 634 101 62 LEU CD2 C 23.033 0.100 1 635 101 62 LEU CG C 26.211 0.100 1 636 101 62 LEU N N 127.740 0.100 1 637 102 63 LYS H H 8.926 0.020 1 638 102 63 LYS HA H 4.322 0.020 1 639 102 63 LYS HB2 H 1.706 0.020 1 640 102 63 LYS HB3 H 1.283 0.020 1 641 102 63 LYS HD2 H 1.434 0.020 1 642 102 63 LYS HD3 H 1.449 0.020 1 643 102 63 LYS HE2 H 2.915 0.020 1 644 102 63 LYS HE3 H 2.885 0.020 1 645 102 63 LYS HG2 H 1.261 0.020 1 646 102 63 LYS HG3 H 1.217 0.020 1 647 102 63 LYS C C 176.390 0.100 1 648 102 63 LYS CA C 56.612 0.100 1 649 102 63 LYS CB C 33.061 0.100 1 650 102 63 LYS CD C 28.435 0.100 1 651 102 63 LYS CE C 41.503 0.100 1 652 102 63 LYS CG C 24.632 0.100 1 653 102 63 LYS N N 121.552 0.100 1 654 103 64 LYS H H 7.440 0.020 1 655 103 64 LYS HA H 4.273 0.020 1 656 103 64 LYS HB2 H 1.756 0.020 1 657 103 64 LYS HB3 H 1.297 0.020 1 658 103 64 LYS HD2 H 1.279 0.020 1 659 103 64 LYS HD3 H 1.448 0.020 1 660 103 64 LYS HE2 H 2.821 0.020 1 661 103 64 LYS HE3 H 2.889 0.020 1 662 103 64 LYS HG2 H 1.155 0.020 1 663 103 64 LYS HG3 H 1.339 0.020 1 664 103 64 LYS C C 174.020 0.100 1 665 103 64 LYS CA C 56.543 0.100 1 666 103 64 LYS CB C 35.604 0.100 1 667 103 64 LYS CD C 29.242 0.100 1 668 103 64 LYS CE C 42.180 0.100 1 669 103 64 LYS CG C 24.660 0.100 1 670 103 64 LYS N N 117.265 0.100 1 671 104 65 ALA H H 8.703 0.020 1 672 104 65 ALA HA H 4.931 0.020 1 673 104 65 ALA HB H 1.276 0.020 1 674 104 65 ALA C C 173.760 0.100 1 675 104 65 ALA CA C 52.368 0.100 1 676 104 65 ALA CB C 20.170 0.100 1 677 104 65 ALA N N 128.166 0.100 1 678 105 66 ALA H H 8.182 0.020 1 679 105 66 ALA HA H 4.795 0.020 1 680 105 66 ALA HB H 1.402 0.020 1 681 105 66 ALA C C 176.320 0.100 1 682 105 66 ALA CA C 51.203 0.100 1 683 105 66 ALA CB C 22.502 0.100 1 684 105 66 ALA N N 123.692 0.100 1 685 106 67 VAL H H 9.267 0.020 1 686 106 67 VAL HA H 3.941 0.020 1 687 106 67 VAL HB H 1.951 0.020 1 688 106 67 VAL HG1 H 0.728 0.020 1 689 106 67 VAL HG2 H 0.477 0.020 1 690 106 67 VAL C C 174.960 0.100 1 691 106 67 VAL CA C 62.640 0.100 1 692 106 67 VAL CB C 32.494 0.100 1 693 106 67 VAL CG1 C 22.972 0.100 1 694 106 67 VAL CG2 C 20.495 0.100 1 695 106 67 VAL N N 127.972 0.100 1 696 107 68 ASP H H 8.474 0.020 1 697 107 68 ASP HA H 4.689 0.020 1 698 107 68 ASP HB2 H 2.684 0.020 1 699 107 68 ASP HB3 H 2.799 0.020 1 700 107 68 ASP C C 173.220 0.100 1 701 107 68 ASP CA C 54.400 0.100 1 702 107 68 ASP CB C 41.810 0.100 1 703 107 68 ASP N N 125.365 0.100 1 704 108 69 TYR H H 8.402 0.020 1 705 108 69 TYR HA H 5.082 0.020 1 706 108 69 TYR HB2 H 2.787 0.020 1 707 108 69 TYR HB3 H 2.759 0.020 1 708 108 69 TYR HD1 H 6.938 0.020 1 709 108 69 TYR HD2 H 6.939 0.020 1 710 108 69 TYR HE1 H 6.960 0.020 1 711 108 69 TYR HE2 H 6.959 0.020 1 712 108 69 TYR C C 176.820 0.100 1 713 108 69 TYR CA C 57.107 0.100 1 714 108 69 TYR CB C 42.470 0.100 1 715 108 69 TYR CD1 C 133.351 0.100 1 716 108 69 TYR CD2 C 133.299 0.100 1 717 108 69 TYR CE1 C 118.055 0.100 1 718 108 69 TYR CE2 C 118.060 0.100 1 719 108 69 TYR N N 120.304 0.100 1 720 109 70 ASP H H 9.031 0.020 1 721 109 70 ASP HA H 4.748 0.020 1 722 109 70 ASP HB2 H 2.722 0.020 1 723 109 70 ASP HB3 H 3.463 0.020 1 724 109 70 ASP C C 178.360 0.100 1 725 109 70 ASP CA C 52.193 0.100 1 726 109 70 ASP CB C 41.347 0.100 1 727 109 70 ASP N N 121.122 0.100 1 728 110 71 ARG H H 8.491 0.020 1 729 110 71 ARG HA H 4.191 0.020 1 730 110 71 ARG HB2 H 1.947 0.020 1 731 110 71 ARG HB3 H 1.971 0.020 1 732 110 71 ARG HD2 H 3.280 0.020 1 733 110 71 ARG HD3 H 3.259 0.020 1 734 110 71 ARG HG2 H 1.784 0.020 1 735 110 71 ARG HG3 H 1.770 0.020 1 736 110 71 ARG C C 177.320 0.100 1 737 110 71 ARG CA C 58.540 0.100 1 738 110 71 ARG CB C 29.602 0.100 1 739 110 71 ARG CD C 43.210 0.100 1 740 110 71 ARG CG C 26.922 0.100 1 741 110 71 ARG N N 117.585 0.100 1 742 111 72 SER H H 8.429 0.020 1 743 111 72 SER HA H 4.631 0.020 1 744 111 72 SER HB2 H 3.998 0.020 1 745 111 72 SER HB3 H 4.009 0.020 1 746 111 72 SER C C 174.470 0.100 1 747 111 72 SER CA C 58.460 0.100 1 748 111 72 SER CB C 64.160 0.100 1 749 111 72 SER N N 115.561 0.100 1 750 112 73 GLY H H 8.251 0.020 1 751 112 73 GLY HA2 H 3.597 0.020 1 752 112 73 GLY HA3 H 4.237 0.020 1 753 112 73 GLY C C 173.590 0.100 1 754 112 73 GLY CA C 45.390 0.100 1 755 112 73 GLY N N 109.771 0.100 1 756 113 74 ARG H H 8.293 0.020 1 757 113 74 ARG HA H 4.510 0.020 1 758 113 74 ARG HB2 H 1.854 0.020 1 759 113 74 ARG HB3 H 1.832 0.020 1 760 113 74 ARG HD2 H 3.144 0.020 1 761 113 74 ARG HD3 H 3.116 0.020 1 762 113 74 ARG HG2 H 1.616 0.020 1 763 113 74 ARG HG3 H 1.607 0.020 1 764 113 74 ARG C C 176.200 0.100 1 765 113 74 ARG CA C 55.330 0.100 1 766 113 74 ARG CB C 30.722 0.100 1 767 113 74 ARG CD C 43.260 0.100 1 768 113 74 ARG CG C 27.082 0.100 1 769 113 74 ARG N N 122.247 0.100 1 770 114 75 SER H H 8.817 0.020 1 771 114 75 SER HA H 4.113 0.020 1 772 114 75 SER HB2 H 3.884 0.020 1 773 114 75 SER HB3 H 4.141 0.020 1 774 114 75 SER C C 175.860 0.100 1 775 114 75 SER CA C 58.320 0.100 1 776 114 75 SER CB C 64.020 0.100 1 777 114 75 SER N N 118.519 0.100 1 778 115 76 LEU H H 8.767 0.020 1 779 115 76 LEU HA H 4.432 0.020 1 780 115 76 LEU HB2 H 1.626 0.020 1 781 115 76 LEU HB3 H 1.526 0.020 1 782 115 76 LEU HD1 H 0.951 0.020 1 783 115 76 LEU HD2 H 0.725 0.020 1 784 115 76 LEU HG H 1.656 0.020 1 785 115 76 LEU C C 178.870 0.100 1 786 115 76 LEU CA C 54.903 0.100 1 787 115 76 LEU CB C 42.109 0.100 1 788 115 76 LEU CD1 C 23.004 0.100 1 789 115 76 LEU CD2 C 25.584 0.100 1 790 115 76 LEU CG C 26.960 0.100 1 791 115 76 LEU N N 125.136 0.100 1 792 116 77 GLY H H 9.623 0.020 1 793 116 77 GLY HA2 H 3.432 0.020 1 794 116 77 GLY HA3 H 4.130 0.020 1 795 116 77 GLY C C 172.130 0.100 1 796 116 77 GLY CA C 46.140 0.100 1 797 116 77 GLY N N 109.474 0.100 1 798 117 78 THR H H 7.062 0.020 1 799 117 78 THR HA H 5.372 0.020 1 800 117 78 THR HB H 4.330 0.020 1 801 117 78 THR HG2 H 1.087 0.020 1 802 117 78 THR C C 172.370 0.100 1 803 117 78 THR CA C 58.433 0.100 1 804 117 78 THR CB C 72.246 0.100 1 805 117 78 THR CG2 C 21.163 0.100 1 806 117 78 THR N N 106.681 0.100 1 807 118 79 ALA H H 9.234 0.020 1 808 118 79 ALA HA H 4.798 0.020 1 809 118 79 ALA HB H 0.929 0.020 1 810 118 79 ALA C C 174.400 0.100 1 811 118 79 ALA CA C 50.926 0.100 1 812 118 79 ALA CB C 22.844 0.100 1 813 118 79 ALA N N 119.463 0.100 1 814 119 80 ASP H H 8.222 0.020 1 815 119 80 ASP HA H 5.123 0.020 1 816 119 80 ASP HB2 H 2.668 0.020 1 817 119 80 ASP HB3 H 2.594 0.020 1 818 119 80 ASP C C 175.160 0.100 1 819 119 80 ASP CA C 52.880 0.100 1 820 119 80 ASP CB C 43.507 0.100 1 821 119 80 ASP N N 121.364 0.100 1 822 120 81 VAL H H 8.242 0.020 1 823 120 81 VAL HA H 4.395 0.020 1 824 120 81 VAL HB H 1.621 0.020 1 825 120 81 VAL HG1 H 0.366 0.020 1 826 120 81 VAL HG2 H 0.158 0.020 1 827 120 81 VAL C C 173.960 0.100 1 828 120 81 VAL CA C 61.195 0.100 1 829 120 81 VAL CB C 33.999 0.100 1 830 120 81 VAL CG1 C 22.662 0.100 1 831 120 81 VAL CG2 C 20.576 0.100 1 832 120 81 VAL N N 122.682 0.100 1 833 121 82 HIS H H 9.248 0.020 1 834 121 82 HIS HA H 5.498 0.020 1 835 121 82 HIS HB2 H 2.919 0.020 1 836 121 82 HIS HB3 H 3.193 0.020 1 837 121 82 HIS HD2 H 6.926 0.020 1 838 121 82 HIS HE1 H 7.857 0.020 1 839 121 82 HIS C C 175.000 0.100 1 840 121 82 HIS CA C 53.329 0.100 1 841 121 82 HIS CB C 34.053 0.100 1 842 121 82 HIS CD2 C 116.871 0.100 1 843 121 82 HIS CE1 C 138.317 0.100 1 844 121 82 HIS N N 127.317 0.100 1 845 122 83 PHE H H 9.345 0.020 1 846 122 83 PHE HA H 4.851 0.020 1 847 122 83 PHE HB2 H 2.809 0.020 1 848 122 83 PHE HB3 H 3.727 0.020 1 849 122 83 PHE HD1 H 7.344 0.020 1 850 122 83 PHE HD2 H 7.342 0.020 1 851 122 83 PHE HE1 H 7.286 0.020 1 852 122 83 PHE HE2 H 7.286 0.020 1 853 122 83 PHE C C 175.620 0.100 1 854 122 83 PHE CA C 58.428 0.100 1 855 122 83 PHE CB C 41.508 0.100 1 856 122 83 PHE CD1 C 131.260 0.100 1 857 122 83 PHE CD2 C 131.260 0.100 1 858 122 83 PHE CE1 C 137.060 0.100 1 859 122 83 PHE CE2 C 137.060 0.100 1 860 122 83 PHE N N 125.501 0.100 1 861 123 84 GLU H H 8.154 0.020 1 862 123 84 GLU HA H 4.100 0.020 1 863 123 84 GLU HB2 H 2.026 0.020 1 864 123 84 GLU HB3 H 2.235 0.020 1 865 123 84 GLU HG2 H 2.167 0.020 1 866 123 84 GLU HG3 H 2.195 0.020 1 867 123 84 GLU C C 176.510 0.100 1 868 123 84 GLU CA C 59.580 0.100 1 869 123 84 GLU CB C 30.339 0.100 1 870 123 84 GLU CG C 36.712 0.100 1 871 123 84 GLU N N 120.522 0.100 1 872 124 85 ARG H H 9.377 0.020 1 873 124 85 ARG HA H 4.899 0.020 1 874 124 85 ARG HB2 H 1.992 0.020 1 875 124 85 ARG HB3 H 1.992 0.020 1 876 124 85 ARG HD2 H 3.388 0.020 1 877 124 85 ARG HD3 H 3.341 0.020 1 878 124 85 ARG HG2 H 1.678 0.020 1 879 124 85 ARG HG3 H 1.844 0.020 1 880 124 85 ARG C C 176.840 0.100 1 881 124 85 ARG CA C 54.270 0.100 1 882 124 85 ARG CB C 31.234 0.100 1 883 124 85 ARG CD C 43.460 0.100 1 884 124 85 ARG CG C 26.714 0.100 1 885 124 85 ARG N N 115.392 0.100 1 886 125 86 ARG H H 9.360 0.020 1 887 125 86 ARG HA H 3.737 0.020 1 888 125 86 ARG HB2 H 1.828 0.020 1 889 125 86 ARG HB3 H 1.828 0.020 1 890 125 86 ARG HD2 H 3.182 0.020 1 891 125 86 ARG HD3 H 3.182 0.020 1 892 125 86 ARG HG2 H 1.591 0.020 1 893 125 86 ARG HG3 H 1.591 0.020 1 894 125 86 ARG C C 177.250 0.100 1 895 125 86 ARG CA C 59.945 0.100 1 896 125 86 ARG CB C 29.692 0.100 1 897 125 86 ARG CD C 42.555 0.100 1 898 125 86 ARG CG C 25.448 0.100 1 899 125 86 ARG N N 127.385 0.100 1 900 126 87 ALA H H 9.176 0.020 1 901 126 87 ALA HA H 3.965 0.020 1 902 126 87 ALA HB H 1.431 0.020 1 903 126 87 ALA C C 180.010 0.100 1 904 126 87 ALA CA C 55.256 0.100 1 905 126 87 ALA CB C 18.592 0.100 1 906 126 87 ALA N N 118.410 0.100 1 907 127 88 ASP H H 6.737 0.020 1 908 127 88 ASP HA H 4.363 0.020 1 909 127 88 ASP HB2 H 2.915 0.020 1 910 127 88 ASP HB3 H 2.745 0.020 1 911 127 88 ASP C C 176.270 0.100 1 912 127 88 ASP CA C 56.690 0.100 1 913 127 88 ASP CB C 40.520 0.100 1 914 127 88 ASP N N 117.647 0.100 1 915 128 89 ALA H H 6.709 0.020 1 916 128 89 ALA HA H 2.850 0.020 1 917 128 89 ALA HB H 1.184 0.020 1 918 128 89 ALA C C 178.110 0.100 1 919 128 89 ALA CA C 53.976 0.100 1 920 128 89 ALA CB C 18.858 0.100 1 921 128 89 ALA N N 121.456 0.100 1 922 129 90 LEU H H 7.862 0.020 1 923 129 90 LEU HA H 3.838 0.020 1 924 129 90 LEU HB2 H 1.482 0.020 1 925 129 90 LEU HB3 H 1.723 0.020 1 926 129 90 LEU HD1 H 0.840 0.020 1 927 129 90 LEU HD2 H 0.816 0.020 1 928 129 90 LEU HG H 0.877 0.020 1 929 129 90 LEU C C 179.670 0.100 1 930 129 90 LEU CA C 58.070 0.100 1 931 129 90 LEU CB C 41.180 0.100 1 932 129 90 LEU CD1 C 23.312 0.100 1 933 129 90 LEU CD2 C 23.312 0.100 1 934 129 90 LEU CG C 25.092 0.100 1 935 129 90 LEU N N 115.755 0.100 1 936 130 91 LYS H H 7.308 0.020 1 937 130 91 LYS HA H 3.883 0.020 1 938 130 91 LYS HB2 H 1.965 0.020 1 939 130 91 LYS HB3 H 1.969 0.020 1 940 130 91 LYS HD2 H 1.909 0.020 1 941 130 91 LYS HD3 H 1.921 0.020 1 942 130 91 LYS HE2 H 3.103 0.020 1 943 130 91 LYS HE3 H 3.111 0.020 1 944 130 91 LYS HG2 H 1.702 0.020 1 945 130 91 LYS HG3 H 1.516 0.020 1 946 130 91 LYS C C 178.290 0.100 1 947 130 91 LYS CA C 59.839 0.100 1 948 130 91 LYS CB C 33.726 0.100 1 949 130 91 LYS CD C 29.472 0.100 1 950 130 91 LYS CE C 42.400 0.100 1 951 130 91 LYS CG C 25.492 0.100 1 952 130 91 LYS N N 119.631 0.100 1 953 131 92 ALA H H 7.605 0.020 1 954 131 92 ALA HA H 2.402 0.020 1 955 131 92 ALA HB H 1.308 0.020 1 956 131 92 ALA C C 178.650 0.100 1 957 131 92 ALA CA C 54.317 0.100 1 958 131 92 ALA CB C 19.472 0.100 1 959 131 92 ALA N N 122.173 0.100 1 960 132 93 MET H H 8.209 0.020 1 961 132 93 MET HA H 3.877 0.020 1 962 132 93 MET HB2 H 1.959 0.020 1 963 132 93 MET HB3 H 2.027 0.020 1 964 132 93 MET HE H 2.108 0.020 1 965 132 93 MET HG2 H 2.234 0.020 1 966 132 93 MET HG3 H 2.465 0.020 1 967 132 93 MET C C 176.860 0.100 1 968 132 93 MET CA C 59.836 0.100 1 969 132 93 MET CB C 33.083 0.100 1 970 132 93 MET CE C 16.882 0.100 1 971 132 93 MET CG C 31.282 0.100 1 972 132 93 MET N N 116.144 0.100 1 973 133 94 LYS H H 7.680 0.020 1 974 133 94 LYS HA H 3.969 0.020 1 975 133 94 LYS HB2 H 1.885 0.020 1 976 133 94 LYS HB3 H 1.872 0.020 1 977 133 94 LYS HD2 H 1.683 0.020 1 978 133 94 LYS HD3 H 1.688 0.020 1 979 133 94 LYS HE2 H 2.972 0.020 1 980 133 94 LYS HE3 H 2.977 0.020 1 981 133 94 LYS HG2 H 1.528 0.020 1 982 133 94 LYS HG3 H 1.451 0.020 1 983 133 94 LYS C C 178.590 0.100 1 984 133 94 LYS CA C 58.840 0.100 1 985 133 94 LYS CB C 32.112 0.100 1 986 133 94 LYS CD C 29.142 0.100 1 987 133 94 LYS CE C 42.080 0.100 1 988 133 94 LYS CG C 25.092 0.100 1 989 133 94 LYS N N 116.856 0.100 1 990 134 95 GLN H H 7.499 0.020 1 991 134 95 GLN HA H 3.961 0.020 1 992 134 95 GLN HB2 H 1.331 0.020 1 993 134 95 GLN HB3 H 1.744 0.020 1 994 134 95 GLN HE21 H 6.959 0.020 1 995 134 95 GLN HE22 H 7.313 0.020 1 996 134 95 GLN HG2 H 1.882 0.020 1 997 134 95 GLN HG3 H 2.038 0.020 1 998 134 95 GLN C C 177.600 0.100 1 999 134 95 GLN CA C 58.200 0.100 1 1000 134 95 GLN CB C 28.372 0.100 1 1001 134 95 GLN CG C 32.692 0.100 1 1002 134 95 GLN N N 116.753 0.100 1 1003 134 95 GLN NE2 N 111.800 0.100 1 1004 135 96 TYR H H 7.543 0.020 1 1005 135 96 TYR HA H 4.996 0.020 1 1006 135 96 TYR HB2 H 3.468 0.020 1 1007 135 96 TYR HB3 H 3.429 0.020 1 1008 135 96 TYR HD1 H 6.731 0.020 1 1009 135 96 TYR HD2 H 6.731 0.020 1 1010 135 96 TYR HE1 H 6.607 0.020 1 1011 135 96 TYR HE2 H 6.607 0.020 1 1012 135 96 TYR C C 176.710 0.100 1 1013 135 96 TYR CA C 57.067 0.100 1 1014 135 96 TYR CB C 40.270 0.100 1 1015 135 96 TYR CD1 C 130.920 0.100 1 1016 135 96 TYR CD2 C 131.860 0.100 1 1017 135 96 TYR CE1 C 118.160 0.100 1 1018 135 96 TYR CE2 C 118.161 0.100 1 1019 135 96 TYR N N 112.388 0.100 1 1020 136 97 LYS H H 8.337 0.020 1 1021 136 97 LYS HA H 3.891 0.020 1 1022 136 97 LYS HB2 H 2.010 0.020 1 1023 136 97 LYS HB3 H 2.028 0.020 1 1024 136 97 LYS HD2 H 1.856 0.020 1 1025 136 97 LYS HD3 H 1.833 0.020 1 1026 136 97 LYS HE2 H 3.174 0.020 1 1027 136 97 LYS HE3 H 3.168 0.020 1 1028 136 97 LYS HG2 H 1.574 0.020 1 1029 136 97 LYS HG3 H 1.596 0.020 1 1030 136 97 LYS C C 177.950 0.100 1 1031 136 97 LYS CA C 60.243 0.100 1 1032 136 97 LYS CB C 31.932 0.100 1 1033 136 97 LYS CD C 29.466 0.100 1 1034 136 97 LYS CE C 42.280 0.100 1 1035 136 97 LYS CG C 25.443 0.100 1 1036 136 97 LYS N N 122.022 0.100 1 1037 137 98 GLY H H 9.369 0.020 1 1038 137 98 GLY HA2 H 3.630 0.020 1 1039 137 98 GLY HA3 H 4.352 0.020 1 1040 137 98 GLY C C 173.450 0.100 1 1041 137 98 GLY CA C 45.610 0.100 1 1042 137 98 GLY N N 116.507 0.100 1 1043 138 99 VAL H H 8.374 0.020 1 1044 138 99 VAL HA H 4.240 0.020 1 1045 138 99 VAL HB H 2.429 0.020 1 1046 138 99 VAL HG1 H 1.159 0.020 1 1047 138 99 VAL HG2 H 1.098 0.020 1 1048 138 99 VAL CA C 61.130 0.100 1 1049 138 99 VAL CB C 32.542 0.100 1 1050 138 99 VAL CG1 C 23.517 0.100 1 1051 138 99 VAL CG2 C 21.033 0.100 1 1052 138 99 VAL N N 124.638 0.100 1 1053 139 100 PRO HA H 4.360 0.020 1 1054 139 100 PRO HB2 H 1.685 0.020 1 1055 139 100 PRO HB3 H 1.861 0.020 1 1056 139 100 PRO HD2 H 3.548 0.020 1 1057 139 100 PRO HD3 H 3.558 0.020 1 1058 139 100 PRO HG2 H 1.874 0.020 1 1059 139 100 PRO HG3 H 2.130 0.020 1 1060 139 100 PRO C C 174.530 0.100 1 1061 139 100 PRO CA C 62.079 0.100 1 1062 139 100 PRO CB C 31.862 0.100 1 1063 139 100 PRO CD C 51.559 0.100 1 1064 139 100 PRO CG C 28.412 0.100 1 1065 140 101 LEU H H 8.075 0.020 1 1066 140 101 LEU HA H 4.878 0.020 1 1067 140 101 LEU HB2 H 1.450 0.020 1 1068 140 101 LEU HB3 H 1.455 0.020 1 1069 140 101 LEU HD1 H 0.606 0.020 1 1070 140 101 LEU HD2 H 0.619 0.020 1 1071 140 101 LEU HG H 0.678 0.020 1 1072 140 101 LEU C C 177.520 0.100 1 1073 140 101 LEU CA C 54.180 0.100 1 1074 140 101 LEU CB C 43.575 0.100 1 1075 140 101 LEU CD1 C 22.805 0.100 1 1076 140 101 LEU CD2 C 23.112 0.100 1 1077 140 101 LEU CG C 26.063 0.100 1 1078 140 101 LEU N N 125.347 0.100 1 1079 141 102 ASP H H 8.963 0.020 1 1080 141 102 ASP HA H 4.372 0.020 1 1081 141 102 ASP HB2 H 2.766 0.020 1 1082 141 102 ASP HB3 H 2.745 0.020 1 1083 141 102 ASP C C 176.100 0.100 1 1084 141 102 ASP CA C 56.777 0.100 1 1085 141 102 ASP CB C 39.632 0.100 1 1086 141 102 ASP N N 126.100 0.100 1 1087 142 103 GLY H H 8.959 0.020 1 1088 142 103 GLY HA2 H 4.224 0.020 1 1089 142 103 GLY HA3 H 3.613 0.020 1 1090 142 103 GLY C C 174.240 0.100 1 1091 142 103 GLY CA C 45.280 0.100 1 1092 142 103 GLY N N 101.774 0.100 1 1093 143 104 ARG H H 7.567 0.020 1 1094 143 104 ARG HA H 4.968 0.020 1 1095 143 104 ARG HB2 H 2.010 0.020 1 1096 143 104 ARG HB3 H 1.943 0.020 1 1097 143 104 ARG HD2 H 3.275 0.020 1 1098 143 104 ARG HD3 H 2.937 0.020 1 1099 143 104 ARG HE H 6.360 0.020 1 1100 143 104 ARG HG2 H 1.628 0.020 1 1101 143 104 ARG HG3 H 1.499 0.020 1 1102 143 104 ARG C C 174.860 0.100 1 1103 143 104 ARG CA C 52.980 0.100 1 1104 143 104 ARG CB C 31.932 0.100 1 1105 143 104 ARG CD C 43.110 0.100 1 1106 143 104 ARG CG C 26.962 0.100 1 1107 143 104 ARG N N 120.296 0.100 1 1108 143 104 ARG NE N 82.725 0.100 1 1109 144 105 PRO HA H 3.827 0.020 1 1110 144 105 PRO HB2 H 1.904 0.020 1 1111 144 105 PRO HB3 H 2.078 0.020 1 1112 144 105 PRO HD2 H 3.935 0.020 1 1113 144 105 PRO HD3 H 3.728 0.020 1 1114 144 105 PRO HG2 H 2.192 0.020 1 1115 144 105 PRO HG3 H 2.195 0.020 1 1116 144 105 PRO C C 176.560 0.100 1 1117 144 105 PRO CA C 62.960 0.100 1 1118 144 105 PRO CB C 31.502 0.100 1 1119 144 105 PRO CD C 51.210 0.100 1 1120 144 105 PRO CG C 28.091 0.100 1 1121 145 106 MET H H 8.342 0.020 1 1122 145 106 MET HA H 4.295 0.020 1 1123 145 106 MET HB2 H 1.766 0.020 1 1124 145 106 MET HB3 H 2.524 0.020 1 1125 145 106 MET HE H 1.821 0.020 1 1126 145 106 MET HG2 H 2.521 0.020 1 1127 145 106 MET HG3 H 2.720 0.020 1 1128 145 106 MET C C 176.250 0.100 1 1129 145 106 MET CA C 58.309 0.100 1 1130 145 106 MET CB C 35.434 0.100 1 1131 145 106 MET CE C 17.142 0.100 1 1132 145 106 MET CG C 32.942 0.100 1 1133 145 106 MET N N 127.300 0.100 1 1134 146 107 ASP H H 8.085 0.020 1 1135 146 107 ASP HA H 5.143 0.020 1 1136 146 107 ASP HB2 H 2.770 0.020 1 1137 146 107 ASP HB3 H 2.500 0.020 1 1138 146 107 ASP C C 175.540 0.100 1 1139 146 107 ASP CA C 53.100 0.100 1 1140 146 107 ASP CB C 41.930 0.100 1 1141 146 107 ASP N N 125.621 0.100 1 1142 147 108 ILE H H 7.649 0.020 1 1143 147 108 ILE HA H 5.092 0.020 1 1144 147 108 ILE HB H 1.556 0.020 1 1145 147 108 ILE HD1 H 1.162 0.020 1 1146 147 108 ILE HG12 H 1.266 0.020 1 1147 147 108 ILE HG13 H 1.715 0.020 1 1148 147 108 ILE HG2 H 0.954 0.020 1 1149 147 108 ILE C C 173.530 0.100 1 1150 147 108 ILE CA C 60.660 0.100 1 1151 147 108 ILE CB C 42.790 0.100 1 1152 147 108 ILE CD1 C 14.793 0.100 1 1153 147 108 ILE CG1 C 28.312 0.100 1 1154 147 108 ILE CG2 C 19.972 0.100 1 1155 147 108 ILE N N 121.794 0.100 1 1156 148 109 GLN H H 8.556 0.020 1 1157 148 109 GLN HA H 4.763 0.020 1 1158 148 109 GLN HB2 H 2.125 0.020 1 1159 148 109 GLN HB3 H 2.103 0.020 1 1160 148 109 GLN HE21 H 6.782 0.020 1 1161 148 109 GLN HE22 H 7.729 0.020 1 1162 148 109 GLN HG2 H 2.300 0.020 1 1163 148 109 GLN HG3 H 2.319 0.020 1 1164 148 109 GLN C C 173.760 0.100 1 1165 148 109 GLN CA C 53.880 0.100 1 1166 148 109 GLN CB C 32.812 0.100 1 1167 148 109 GLN CG C 33.442 0.100 1 1168 148 109 GLN N N 124.149 0.100 1 1169 148 109 GLN NE2 N 112.612 0.100 1 1170 149 110 LEU H H 8.669 0.020 1 1171 149 110 LEU HA H 4.790 0.020 1 1172 149 110 LEU HB2 H 1.711 0.020 1 1173 149 110 LEU HB3 H 1.420 0.020 1 1174 149 110 LEU HD1 H 0.830 0.020 1 1175 149 110 LEU HD2 H 0.867 0.020 1 1176 149 110 LEU HG H 0.816 0.020 1 1177 149 110 LEU C C 176.670 0.100 1 1178 149 110 LEU CA C 54.976 0.100 1 1179 149 110 LEU CB C 43.120 0.100 1 1180 149 110 LEU CD1 C 24.844 0.100 1 1181 149 110 LEU CD2 C 24.860 0.100 1 1182 149 110 LEU CG C 25.271 0.100 1 1183 149 110 LEU N N 125.834 0.100 1 1184 150 111 VAL H H 8.667 0.020 1 1185 150 111 VAL HA H 4.123 0.020 1 1186 150 111 VAL HB H 1.968 0.020 1 1187 150 111 VAL HG1 H 0.855 0.020 1 1188 150 111 VAL HG2 H 0.876 0.020 1 1189 150 111 VAL C C 175.190 0.100 1 1190 150 111 VAL CA C 62.305 0.100 1 1191 150 111 VAL CB C 32.793 0.100 1 1192 150 111 VAL CG1 C 21.132 0.100 1 1193 150 111 VAL CG2 C 21.132 0.100 1 1194 150 111 VAL N N 126.906 0.100 1 1195 151 112 ALA H H 8.527 0.020 1 1196 151 112 ALA HA H 4.450 0.020 1 1197 151 112 ALA HB H 1.422 0.020 1 1198 151 112 ALA C C 177.190 0.100 1 1199 151 112 ALA CA C 52.059 0.100 1 1200 151 112 ALA CB C 19.572 0.100 1 1201 151 112 ALA N N 128.986 0.100 1 1202 152 113 SER H H 8.396 0.020 1 1203 152 113 SER HA H 4.446 0.020 1 1204 152 113 SER HB2 H 3.884 0.020 1 1205 152 113 SER HB3 H 3.859 0.020 1 1206 152 113 SER C C 174.340 0.100 1 1207 152 113 SER CA C 58.400 0.100 1 1208 152 113 SER CB C 64.080 0.100 1 1209 152 113 SER N N 115.698 0.100 1 1210 153 114 GLN H H 8.537 0.020 1 1211 153 114 GLN HA H 4.374 0.020 1 1212 153 114 GLN HB2 H 2.019 0.020 1 1213 153 114 GLN HB3 H 2.121 0.020 1 1214 153 114 GLN HE21 H 6.867 0.020 1 1215 153 114 GLN HE22 H 7.619 0.020 1 1216 153 114 GLN HG2 H 2.369 0.020 1 1217 153 114 GLN HG3 H 2.364 0.020 1 1218 153 114 GLN C C 175.950 0.100 1 1219 153 114 GLN CA C 56.290 0.100 1 1220 153 114 GLN CB C 29.352 0.100 1 1221 153 114 GLN CG C 33.762 0.100 1 1222 153 114 GLN N N 122.175 0.100 1 1223 153 114 GLN NE2 N 112.400 0.100 1 1224 154 115 ILE H H 8.119 0.020 1 1225 154 115 ILE HA H 4.138 0.020 1 1226 154 115 ILE HB H 1.834 0.020 1 1227 154 115 ILE HD1 H 0.853 0.020 1 1228 154 115 ILE HG12 H 1.441 0.020 1 1229 154 115 ILE HG13 H 1.168 0.020 1 1230 154 115 ILE HG2 H 0.880 0.020 1 1231 154 115 ILE C C 175.700 0.100 1 1232 154 115 ILE CA C 61.600 0.100 1 1233 154 115 ILE CB C 38.824 0.100 1 1234 154 115 ILE CD1 C 13.011 0.100 1 1235 154 115 ILE CG1 C 27.464 0.100 1 1236 154 115 ILE CG2 C 17.382 0.100 1 1237 154 115 ILE N N 121.003 0.100 1 1238 155 116 ASP H H 8.312 0.020 1 1239 155 116 ASP HA H 4.649 0.020 1 1240 155 116 ASP HB2 H 2.655 0.020 1 1241 155 116 ASP HB3 H 2.786 0.020 1 1242 155 116 ASP C C 176.350 0.100 1 1243 155 116 ASP CA C 54.380 0.100 1 1244 155 116 ASP CB C 41.126 0.100 1 1245 155 116 ASP N N 123.691 0.100 1 1246 156 117 LEU H H 8.198 0.020 1 1247 156 117 LEU HA H 4.237 0.020 1 1248 156 117 LEU HB2 H 1.649 0.020 1 1249 156 117 LEU HB3 H 1.576 0.020 1 1250 156 117 LEU HD1 H 0.911 0.020 1 1251 156 117 LEU HD2 H 0.832 0.020 1 1252 156 117 LEU HG H 1.627 0.020 1 1253 156 117 LEU C C 177.720 0.100 1 1254 156 117 LEU CA C 55.830 0.100 1 1255 156 117 LEU CB C 42.313 0.100 1 1256 156 117 LEU CD1 C 24.966 0.100 1 1257 156 117 LEU CD2 C 23.297 0.100 1 1258 156 117 LEU CG C 26.812 0.100 1 1259 156 117 LEU N N 122.685 0.100 1 1260 157 118 GLU H H 8.232 0.020 1 1261 157 118 GLU HA H 4.161 0.020 1 1262 157 118 GLU HB2 H 1.908 0.020 1 1263 157 118 GLU HB3 H 1.908 0.020 1 1264 157 118 GLU HG2 H 2.149 0.020 1 1265 157 118 GLU HG3 H 2.231 0.020 1 1266 157 118 GLU C C 176.470 0.100 1 1267 157 118 GLU CA C 56.960 0.100 1 1268 157 118 GLU CB C 30.002 0.100 1 1269 157 118 GLU CG C 36.182 0.100 1 1270 157 118 GLU N N 119.605 0.100 1 1271 158 119 HIS H H 8.168 0.020 1 1272 158 119 HIS HA H 4.582 0.020 1 1273 158 119 HIS HB2 H 3.059 0.020 1 1274 158 119 HIS HB3 H 3.137 0.020 1 1275 158 119 HIS C C 174.680 0.100 1 1276 158 119 HIS CA C 55.970 0.100 1 1277 158 119 HIS CB C 29.562 0.100 1 1278 158 119 HIS N N 118.280 0.100 1 1279 159 120 HIS HA H 4.648 0.020 1 1280 159 120 HIS HB2 H 3.130 0.020 1 1281 159 120 HIS HB3 H 3.205 0.020 1 1282 159 120 HIS C C 173.820 0.100 1 1283 159 120 HIS CA C 55.971 0.100 1 1284 159 120 HIS CB C 29.839 0.100 1 1285 160 121 HIS H H 8.233 0.020 1 1286 160 121 HIS HA H 4.469 0.020 1 1287 160 121 HIS HB2 H 3.114 0.020 1 1288 160 121 HIS HB3 H 3.251 0.020 1 1289 160 121 HIS C C 179.040 0.100 1 1290 160 121 HIS CA C 57.318 0.100 1 1291 160 121 HIS CB C 30.130 0.100 1 1292 160 121 HIS N N 125.240 0.100 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details 'The file contains assignments for REF(54-155) merged with assignments of ICP27(103-138). Numbering of ICP27 peptide with the N-terminal tag starts from residue 200 in the file.' loop_ _Software_label $CYANA $SPARKY stop_ loop_ _Experiment_label '3D Standard triple-resonance' '3d Standard triple-resonance' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $shift_ref _Mol_system_component_name ICP27_103-138 _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 1 100 2 PRO HA H 4.498 0.020 1 2 100 2 PRO HB2 H 2.354 0.020 1 3 100 2 PRO HB3 H 1.980 0.020 1 4 100 2 PRO HD2 H 3.848 0.020 1 5 100 2 PRO HD3 H 3.653 0.020 1 6 100 2 PRO HG2 H 2.061 0.020 1 7 100 2 PRO HG3 H 2.067 0.020 1 8 100 2 PRO CA C 63.436 0.100 1 9 100 2 PRO CB C 32.204 0.100 1 10 100 2 PRO CD C 50.540 0.100 1 11 100 2 PRO CG C 27.130 0.100 1 12 101 3 LEU H H 8.540 0.020 1 13 101 3 LEU HA H 4.392 0.020 1 14 101 3 LEU HB2 H 1.689 0.020 1 15 101 3 LEU HB3 H 1.550 0.020 1 16 101 3 LEU HD1 H 0.914 0.020 1 17 101 3 LEU HD2 H 0.898 0.020 1 18 101 3 LEU HG H 1.631 0.020 1 19 101 3 LEU CA C 55.420 0.100 1 20 101 3 LEU CB C 42.387 0.100 1 21 101 3 LEU CD1 C 24.711 0.100 1 22 101 3 LEU CD2 C 22.976 0.100 1 23 101 3 LEU CG C 26.960 0.100 1 24 101 3 LEU N N 121.519 0.100 1 25 102 4 GLY H H 8.426 0.020 1 26 102 4 GLY HA2 H 4.124 0.020 1 27 102 4 GLY HA3 H 4.022 0.020 1 28 102 4 GLY CA C 44.360 0.100 1 29 102 4 GLY N N 108.878 0.100 1 30 103 5 SER H H 8.493 0.020 1 31 103 5 SER HA H 4.497 0.020 1 32 103 5 SER HB2 H 4.206 0.020 1 33 103 5 SER HB3 H 3.991 0.020 1 34 103 5 SER CA C 58.166 0.100 1 35 103 5 SER CB C 64.448 0.100 1 36 103 5 SER N N 115.841 0.100 1 37 104 6 VAL H H 9.118 0.020 1 38 104 6 VAL HA H 3.636 0.020 1 39 104 6 VAL HB H 1.898 0.020 1 40 104 6 VAL HG1 H 0.435 0.020 1 41 104 6 VAL HG2 H 0.065 0.020 1 42 104 6 VAL CA C 65.145 0.100 1 43 104 6 VAL CB C 30.814 0.100 1 44 104 6 VAL CG1 C 21.197 0.100 1 45 104 6 VAL CG2 C 18.122 0.100 1 46 104 6 VAL N N 125.713 0.100 1 47 105 7 TRP H H 6.574 0.020 1 48 105 7 TRP HA H 4.409 0.020 1 49 105 7 TRP HB2 H 3.009 0.020 1 50 105 7 TRP HB3 H 3.235 0.020 1 51 105 7 TRP HD1 H 7.320 0.020 1 52 105 7 TRP HE1 H 10.599 0.020 1 53 105 7 TRP HE3 H 7.837 0.020 1 54 105 7 TRP HH2 H 7.269 0.020 1 55 105 7 TRP HZ2 H 7.476 0.020 1 56 105 7 TRP HZ3 H 7.624 0.020 1 57 105 7 TRP CA C 56.280 0.100 1 58 105 7 TRP CB C 29.974 0.100 1 59 105 7 TRP CD1 C 127.474 0.100 1 60 105 7 TRP CE3 C 117.660 0.100 1 61 105 7 TRP CH2 C 122.765 0.100 1 62 105 7 TRP CZ2 C 114.730 0.100 1 63 105 7 TRP CZ3 C 121.033 0.100 1 64 105 7 TRP N N 118.969 0.100 1 65 105 7 TRP NE1 N 130.492 0.100 1 66 106 8 SER H H 7.851 0.020 1 67 106 8 SER HA H 4.543 0.020 1 68 106 8 SER HB2 H 4.058 0.020 1 69 106 8 SER HB3 H 4.116 0.020 1 70 106 8 SER CA C 59.010 0.100 1 71 106 8 SER CB C 63.680 0.100 1 72 106 8 SER N N 113.699 0.100 1 73 107 9 ARG H H 7.460 0.020 1 74 107 9 ARG HA H 4.339 0.020 1 75 107 9 ARG HB2 H 1.961 0.020 1 76 107 9 ARG HB3 H 1.708 0.020 1 77 107 9 ARG HD2 H 3.028 0.020 1 78 107 9 ARG HD3 H 3.192 0.020 1 79 107 9 ARG HG2 H 1.708 0.020 1 80 107 9 ARG HG3 H 1.446 0.020 1 81 107 9 ARG CA C 56.110 0.100 1 82 107 9 ARG CB C 31.060 0.100 1 83 107 9 ARG CD C 43.240 0.100 1 84 107 9 ARG CG C 26.130 0.100 1 85 107 9 ARG N N 121.499 0.100 1 86 108 10 LEU H H 7.212 0.020 1 87 108 10 LEU HA H 5.090 0.020 1 88 108 10 LEU HB2 H 1.921 0.020 1 89 108 10 LEU HB3 H 1.638 0.020 1 90 108 10 LEU HD1 H 0.989 0.020 1 91 108 10 LEU HD2 H 0.948 0.020 1 92 108 10 LEU HG H 1.794 0.020 1 93 108 10 LEU CA C 53.860 0.100 1 94 108 10 LEU CB C 44.590 0.100 1 95 108 10 LEU CD1 C 25.308 0.100 1 96 108 10 LEU CD2 C 25.339 0.100 1 97 108 10 LEU N N 124.434 0.100 1 98 109 11 GLY H H 9.041 0.020 1 99 109 11 GLY HA2 H 3.716 0.020 1 100 109 11 GLY HA3 H 4.029 0.020 1 101 109 11 GLY CA C 45.111 0.100 1 102 109 11 GLY N N 112.901 0.100 1 103 110 12 ALA H H 8.123 0.020 1 104 110 12 ALA HA H 4.506 0.020 1 105 110 12 ALA HB H 1.455 0.020 1 106 110 12 ALA CA C 51.650 0.100 1 107 110 12 ALA CB C 20.605 0.100 1 108 110 12 ALA N N 122.281 0.100 1 109 111 13 ARG H H 8.473 0.020 1 110 111 13 ARG HA H 4.310 0.020 1 111 111 13 ARG HB2 H 1.709 0.020 1 112 111 13 ARG HB3 H 1.787 0.020 1 113 111 13 ARG HD2 H 3.244 0.020 1 114 111 13 ARG HD3 H 3.245 0.020 1 115 111 13 ARG HG2 H 1.576 0.020 1 116 111 13 ARG HG3 H 1.576 0.020 1 117 111 13 ARG CA C 55.975 0.100 1 118 111 13 ARG CB C 29.786 0.100 1 119 111 13 ARG CD C 43.310 0.100 1 120 111 13 ARG CG C 26.870 0.100 1 121 111 13 ARG N N 119.910 0.100 1 122 112 14 ARG H H 8.451 0.020 1 123 112 14 ARG HA H 4.330 0.020 1 124 112 14 ARG HB2 H 1.775 0.020 1 125 112 14 ARG HB3 H 1.611 0.020 1 126 112 14 ARG HD2 H 3.021 0.020 1 127 112 14 ARG HD3 H 2.758 0.020 1 128 112 14 ARG HG2 H 1.513 0.020 1 129 112 14 ARG HG3 H 1.240 0.020 1 130 112 14 ARG CA C 54.098 0.100 1 131 112 14 ARG CB C 30.230 0.100 1 132 112 14 ARG CD C 43.310 0.100 1 133 112 14 ARG CG C 26.492 0.100 1 134 112 14 ARG N N 123.988 0.100 1 135 113 15 PRO HA H 4.434 0.020 1 136 113 15 PRO HB2 H 2.302 0.020 1 137 113 15 PRO HB3 H 2.302 0.020 1 138 113 15 PRO HD2 H 3.806 0.020 1 139 113 15 PRO HD3 H 3.696 0.020 1 140 113 15 PRO HG2 H 2.056 0.020 1 141 113 15 PRO HG3 H 2.051 0.020 1 142 113 15 PRO CA C 63.550 0.100 1 143 113 15 PRO CB C 32.017 0.100 1 144 113 15 PRO CD C 50.820 0.100 1 145 113 15 PRO CG C 26.981 0.100 1 146 114 16 SER H H 8.364 0.020 1 147 114 16 SER HA H 4.430 0.020 1 148 114 16 SER HB2 H 3.890 0.020 1 149 114 16 SER HB3 H 3.912 0.020 1 150 114 16 SER CA C 58.410 0.100 1 151 114 16 SER CB C 63.658 0.100 1 152 114 16 SER N N 115.084 0.100 1 153 115 17 CYS H H 8.276 0.020 1 154 115 17 CYS HA H 4.585 0.020 1 155 115 17 CYS HB2 H 2.967 0.020 1 156 115 17 CYS HB3 H 2.930 0.020 1 157 115 17 CYS CA C 58.191 0.100 1 158 115 17 CYS CB C 28.224 0.100 1 159 115 17 CYS N N 120.493 0.100 1 160 116 18 SER H H 8.376 0.020 1 161 116 18 SER HA H 4.786 0.020 1 162 116 18 SER HB2 H 3.882 0.020 1 163 116 18 SER HB3 H 3.913 0.020 1 164 116 18 SER CA C 56.510 0.100 1 165 116 18 SER CB C 63.558 0.100 1 166 116 18 SER N N 119.135 0.100 1 167 117 19 PRO HA H 4.441 0.020 1 168 117 19 PRO HB2 H 2.317 0.020 1 169 117 19 PRO HB3 H 1.942 0.020 1 170 117 19 PRO HD2 H 3.828 0.020 1 171 117 19 PRO HD3 H 3.682 0.020 1 172 117 19 PRO HG2 H 2.065 0.020 1 173 117 19 PRO HG3 H 2.050 0.020 1 174 117 19 PRO CA C 63.508 0.100 1 175 117 19 PRO CB C 31.919 0.100 1 176 117 19 PRO CD C 50.600 0.100 1 177 117 19 PRO CG C 27.332 0.100 1 178 118 20 GLU H H 8.506 0.020 1 179 118 20 GLU HA H 4.243 0.020 1 180 118 20 GLU HB2 H 1.937 0.020 1 181 118 20 GLU HB3 H 1.993 0.020 1 182 118 20 GLU HG2 H 2.267 0.020 1 183 118 20 GLU HG3 H 2.298 0.020 1 184 118 20 GLU CA C 56.878 0.100 1 185 118 20 GLU CB C 30.050 0.100 1 186 118 20 GLU CG C 36.190 0.100 1 187 118 20 GLU N N 120.567 0.100 1 188 119 21 ARG H H 8.268 0.020 1 189 119 21 ARG HA H 4.324 0.020 1 190 119 21 ARG HB2 H 1.749 0.020 1 191 119 21 ARG HB3 H 1.787 0.020 1 192 119 21 ARG HD2 H 3.187 0.020 1 193 119 21 ARG HD3 H 3.180 0.020 1 194 119 21 ARG HG2 H 1.585 0.020 1 195 119 21 ARG HG3 H 1.571 0.020 1 196 119 21 ARG CA C 55.980 0.100 1 197 119 21 ARG CB C 30.660 0.100 1 198 119 21 ARG CD C 43.310 0.100 1 199 119 21 ARG CG C 27.002 0.100 1 200 119 21 ARG N N 121.773 0.100 1 201 120 22 HIS H H 8.474 0.020 1 202 120 22 HIS HA H 4.720 0.020 1 203 120 22 HIS HB2 H 3.169 0.020 1 204 120 22 HIS HB3 H 3.244 0.020 1 205 120 22 HIS HD2 H 7.222 0.020 1 206 120 22 HIS HE1 H 8.220 0.020 1 207 120 22 HIS CA C 55.830 0.100 1 208 120 22 HIS CB C 29.900 0.100 1 209 120 22 HIS CD2 C 119.910 0.100 1 210 120 22 HIS CE1 C 137.260 0.100 1 211 120 22 HIS N N 119.985 0.100 1 212 121 23 GLY H H 8.503 0.020 1 213 121 23 GLY HA2 H 4.006 0.020 1 214 121 23 GLY HA3 H 4.000 0.020 1 215 121 23 GLY CA C 45.260 0.100 1 216 121 23 GLY N N 110.295 0.100 1 217 122 24 GLY H H 8.363 0.020 1 218 122 24 GLY HA2 H 3.991 0.020 1 219 122 24 GLY HA3 H 4.000 0.020 1 220 122 24 GLY CA C 45.149 0.100 1 221 122 24 GLY N N 108.738 0.100 1 222 123 25 LYS H H 8.239 0.020 1 223 123 25 LYS HA H 4.365 0.020 1 224 123 25 LYS HB2 H 1.828 0.020 1 225 123 25 LYS HB3 H 1.788 0.020 1 226 123 25 LYS HD2 H 1.709 0.020 1 227 123 25 LYS HD3 H 1.718 0.020 1 228 123 25 LYS HE2 H 3.020 0.020 1 229 123 25 LYS HE3 H 3.024 0.020 1 230 123 25 LYS HG2 H 1.407 0.020 1 231 123 25 LYS HG3 H 1.434 0.020 1 232 123 25 LYS HZ H 6.501 0.020 1 233 123 25 LYS CA C 56.430 0.100 1 234 123 25 LYS CB C 33.015 0.100 1 235 123 25 LYS CD C 29.099 0.100 1 236 123 25 LYS CE C 42.120 0.100 1 237 123 25 LYS CG C 24.662 0.100 1 238 123 25 LYS N N 120.923 0.100 1 239 123 25 LYS NZ N 85.959 0.100 1 240 124 26 VAL H H 8.178 0.020 1 241 124 26 VAL HA H 4.120 0.020 1 242 124 26 VAL HB H 2.082 0.020 1 243 124 26 VAL HG1 H 0.954 0.020 1 244 124 26 VAL HG2 H 0.959 0.020 1 245 124 26 VAL CA C 62.110 0.100 1 246 124 26 VAL CB C 32.660 0.100 1 247 124 26 VAL CG1 C 20.510 0.100 1 248 124 26 VAL CG2 C 20.729 0.100 1 249 124 26 VAL N N 121.616 0.100 1 250 125 27 ALA H H 8.375 0.020 1 251 125 27 ALA HA H 4.335 0.020 1 252 125 27 ALA HB H 1.391 0.020 1 253 125 27 ALA CA C 52.435 0.100 1 254 125 27 ALA CB C 19.152 0.100 1 255 125 27 ALA N N 128.153 0.100 1 256 126 28 ARG H H 8.279 0.020 1 257 126 28 ARG HA H 4.346 0.020 1 258 126 28 ARG HB2 H 1.853 0.020 1 259 126 28 ARG HB3 H 1.790 0.020 1 260 126 28 ARG HD2 H 3.254 0.020 1 261 126 28 ARG HD3 H 3.231 0.020 1 262 126 28 ARG HG2 H 1.668 0.020 1 263 126 28 ARG HG3 H 1.659 0.020 1 264 126 28 ARG CA C 55.990 0.100 1 265 126 28 ARG CB C 30.790 0.100 1 266 126 28 ARG CD C 43.310 0.100 1 267 126 28 ARG CG C 27.002 0.100 1 268 126 28 ARG N N 120.561 0.100 1 269 127 29 LEU H H 8.275 0.020 1 270 127 29 LEU HA H 4.391 0.020 1 271 127 29 LEU HB2 H 1.638 0.020 1 272 127 29 LEU HB3 H 1.650 0.020 1 273 127 29 LEU HD1 H 0.947 0.020 1 274 127 29 LEU HD2 H 0.892 0.020 1 275 127 29 LEU HG H 1.630 0.020 1 276 127 29 LEU CA C 54.972 0.100 1 277 127 29 LEU CB C 42.406 0.100 1 278 127 29 LEU CD1 C 24.752 0.100 1 279 127 29 LEU CD2 C 23.420 0.100 1 280 127 29 LEU CG C 27.100 0.100 1 281 127 29 LEU N N 123.601 0.100 1 282 128 30 GLN H H 8.345 0.020 1 283 128 30 GLN HA H 4.683 0.020 1 284 128 30 GLN HB2 H 1.959 0.020 1 285 128 30 GLN HB3 H 2.122 0.020 1 286 128 30 GLN HE21 H 6.900 0.020 1 287 128 30 GLN HE22 H 7.655 0.020 1 288 128 30 GLN HG2 H 2.481 0.020 1 289 128 30 GLN HG3 H 2.424 0.020 1 290 128 30 GLN CA C 53.400 0.100 1 291 128 30 GLN CB C 29.351 0.100 1 292 128 30 GLN CG C 33.490 0.100 1 293 128 30 GLN N N 112.350 0.100 1 294 128 30 GLN NE2 N 112.350 0.100 1 295 129 31 PRO HA H 4.731 0.020 1 296 129 31 PRO HB2 H 2.380 0.020 1 297 129 31 PRO HB3 H 1.928 0.020 1 298 129 31 PRO HD2 H 3.660 0.020 1 299 129 31 PRO HD3 H 3.853 0.020 1 300 129 31 PRO HG2 H 2.098 0.020 1 301 129 31 PRO HG3 H 2.074 0.020 1 302 129 31 PRO CA C 61.360 0.100 1 303 129 31 PRO CB C 30.750 0.100 1 304 129 31 PRO CD C 50.460 0.100 1 305 129 31 PRO CG C 27.262 0.100 1 306 130 32 PRO HA H 4.698 0.020 1 307 130 32 PRO HD2 H 3.687 0.020 1 308 130 32 PRO HD3 H 3.843 0.020 1 309 130 32 PRO CA C 62.558 0.100 1 310 131 33 PRO HA H 4.524 0.020 1 311 131 33 PRO HB2 H 2.333 0.020 1 312 131 33 PRO HB3 H 1.963 0.020 1 313 131 33 PRO HD2 H 3.681 0.020 1 314 131 33 PRO HD3 H 3.847 0.020 1 315 131 33 PRO HG2 H 2.059 0.020 1 316 131 33 PRO HG3 H 2.064 0.020 1 317 131 33 PRO CA C 62.975 0.100 1 318 131 33 PRO CB C 31.860 0.100 1 319 131 33 PRO CD C 50.660 0.100 1 320 131 33 PRO CG C 27.210 0.100 1 321 132 34 THR H H 8.198 0.020 1 322 132 34 THR HA H 4.321 0.020 1 323 132 34 THR HB H 4.218 0.020 1 324 132 34 THR HG2 H 1.251 0.020 1 325 132 34 THR CA C 61.775 0.100 1 326 132 34 THR CB C 70.028 0.100 1 327 132 34 THR CG2 C 21.611 0.100 1 328 132 34 THR N N 114.527 0.100 1 329 133 35 LYS H H 8.311 0.020 1 330 133 35 LYS HA H 4.357 0.020 1 331 133 35 LYS HB2 H 1.859 0.020 1 332 133 35 LYS HB3 H 1.774 0.020 1 333 133 35 LYS HD2 H 1.699 0.020 1 334 133 35 LYS HD3 H 1.712 0.020 1 335 133 35 LYS HE2 H 3.030 0.020 1 336 133 35 LYS HE3 H 3.026 0.020 1 337 133 35 LYS HG2 H 1.477 0.020 1 338 133 35 LYS HG3 H 1.457 0.020 1 339 133 35 LYS CA C 56.030 0.100 1 340 133 35 LYS CB C 33.104 0.100 1 341 133 35 LYS CD C 29.070 0.100 1 342 133 35 LYS CE C 42.120 0.100 1 343 133 35 LYS CG C 24.662 0.100 1 344 133 35 LYS N N 123.721 0.100 1 345 134 36 ALA H H 8.324 0.020 1 346 134 36 ALA HA H 4.331 0.020 1 347 134 36 ALA HB H 1.393 0.020 1 348 134 36 ALA CA C 52.310 0.100 1 349 134 36 ALA CB C 19.151 0.100 1 350 134 36 ALA N N 125.563 0.100 1 351 135 37 GLN H H 8.358 0.020 1 352 135 37 GLN HA H 4.659 0.020 1 353 135 37 GLN HB2 H 1.960 0.020 1 354 135 37 GLN HB3 H 2.118 0.020 1 355 135 37 GLN HE21 H 6.908 0.020 1 356 135 37 GLN HE22 H 7.574 0.020 1 357 135 37 GLN HG2 H 2.412 0.020 1 358 135 37 GLN HG3 H 2.425 0.020 1 359 135 37 GLN CA C 53.473 0.100 1 360 135 37 GLN CB C 28.880 0.100 1 361 135 37 GLN CG C 33.400 0.100 1 362 135 37 GLN N N 120.897 0.100 1 363 135 37 GLN NE2 N 112.417 0.100 1 364 136 38 PRO HA H 4.441 0.020 1 365 136 38 PRO HB2 H 1.947 0.020 1 366 136 38 PRO HB3 H 2.321 0.020 1 367 136 38 PRO HD2 H 3.823 0.020 1 368 136 38 PRO HD3 H 3.675 0.020 1 369 136 38 PRO HG2 H 2.050 0.020 1 370 136 38 PRO HG3 H 2.053 0.020 1 371 136 38 PRO CA C 63.040 0.100 1 372 136 38 PRO CB C 32.050 0.100 1 373 136 38 PRO CD C 50.550 0.100 1 374 136 38 PRO CG C 27.262 0.100 1 375 137 39 ALA H H 8.433 0.020 1 376 137 39 ALA HA H 4.335 0.020 1 377 137 39 ALA HB H 1.432 0.020 1 378 137 39 ALA CA C 52.520 0.100 1 379 137 39 ALA CB C 19.082 0.100 1 380 137 39 ALA N N 124.917 0.100 1 381 138 40 ARG H H 7.907 0.020 1 382 138 40 ARG HA H 4.197 0.020 1 383 138 40 ARG HB2 H 1.746 0.020 1 384 138 40 ARG HB3 H 1.877 0.020 1 385 138 40 ARG HD2 H 3.226 0.020 1 386 138 40 ARG HD3 H 3.223 0.020 1 387 138 40 ARG HG2 H 1.632 0.020 1 388 138 40 ARG HG3 H 1.625 0.020 1 389 138 40 ARG CA C 57.297 0.100 1 390 138 40 ARG CB C 31.536 0.100 1 391 138 40 ARG CD C 43.530 0.100 1 392 138 40 ARG CG C 27.099 0.100 1 393 138 40 ARG N N 125.228 0.100 1 stop_ save_