data_18539 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of Carcinoscorpius rotundicauda thioredoxin related protein 16 and its role in regulating transcription factor NF-kB activity ; _BMRB_accession_number 18539 _BMRB_flat_file_name bmr18539.str _Entry_type original _Submission_date 2012-06-21 _Accession_date 2012-06-21 _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 Pankaj Giri Kumar . 2 Fan Jing-Song . . 3 Swaminathan Kunchithapadam . . 4 Sivaraman J. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 730 "13C chemical shifts" 433 "15N chemical shifts" 133 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-09-24 update BMRB 'update entry citation, author, etc.' 2012-07-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of Carcinoscorpius rotundicauda thioredoxin related protein 16 and its role in regulating transcription factor NF-kB activity' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22763700 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Giri Pankaj Kumar . 2 Fan Jing-Song . . 3 Kumaraswamy Shanmugam Muthu . 4 Ding Jeak Ling . 5 Sethi Gautam . . 6 Swaminathan Kunchithapadam . . 7 Sivaraman J. . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 287 _Journal_issue 35 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 29417 _Page_last 29428 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name protein_16 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label protein_16 $protein_16 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_protein_16 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common protein_16 _Molecular_mass 16062.451 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 143 _Mol_residue_sequence ; MEFIQGIKLVKKNRCEVNAN EALKDKDIIGFYFSAHWCPP CRGFTPILADMYSELVDDSA PFEIIFVSSDRSEDDMFQYM MESHGDWLAIPYRSGPASNV TAKYGITGIPALVIVKKDGT LISMNGRGEVQSLGPRAFQN WAR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLU 3 3 PHE 4 4 ILE 5 5 GLN 6 6 GLY 7 7 ILE 8 8 LYS 9 9 LEU 10 10 VAL 11 11 LYS 12 12 LYS 13 13 ASN 14 14 ARG 15 15 CYS 16 16 GLU 17 17 VAL 18 18 ASN 19 19 ALA 20 20 ASN 21 21 GLU 22 22 ALA 23 23 LEU 24 24 LYS 25 25 ASP 26 26 LYS 27 27 ASP 28 28 ILE 29 29 ILE 30 30 GLY 31 31 PHE 32 32 TYR 33 33 PHE 34 34 SER 35 35 ALA 36 36 HIS 37 37 TRP 38 38 CYS 39 39 PRO 40 40 PRO 41 41 CYS 42 42 ARG 43 43 GLY 44 44 PHE 45 45 THR 46 46 PRO 47 47 ILE 48 48 LEU 49 49 ALA 50 50 ASP 51 51 MET 52 52 TYR 53 53 SER 54 54 GLU 55 55 LEU 56 56 VAL 57 57 ASP 58 58 ASP 59 59 SER 60 60 ALA 61 61 PRO 62 62 PHE 63 63 GLU 64 64 ILE 65 65 ILE 66 66 PHE 67 67 VAL 68 68 SER 69 69 SER 70 70 ASP 71 71 ARG 72 72 SER 73 73 GLU 74 74 ASP 75 75 ASP 76 76 MET 77 77 PHE 78 78 GLN 79 79 TYR 80 80 MET 81 81 MET 82 82 GLU 83 83 SER 84 84 HIS 85 85 GLY 86 86 ASP 87 87 TRP 88 88 LEU 89 89 ALA 90 90 ILE 91 91 PRO 92 92 TYR 93 93 ARG 94 94 SER 95 95 GLY 96 96 PRO 97 97 ALA 98 98 SER 99 99 ASN 100 100 VAL 101 101 THR 102 102 ALA 103 103 LYS 104 104 TYR 105 105 GLY 106 106 ILE 107 107 THR 108 108 GLY 109 109 ILE 110 110 PRO 111 111 ALA 112 112 LEU 113 113 VAL 114 114 ILE 115 115 VAL 116 116 LYS 117 117 LYS 118 118 ASP 119 119 GLY 120 120 THR 121 121 LEU 122 122 ILE 123 123 SER 124 124 MET 125 125 ASN 126 126 GLY 127 127 ARG 128 128 GLY 129 129 GLU 130 130 VAL 131 131 GLN 132 132 SER 133 133 LEU 134 134 GLY 135 135 PRO 136 136 ARG 137 137 ALA 138 138 PHE 139 139 GLN 140 140 ASN 141 141 TRP 142 142 ALA 143 143 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LUS "Nmr Structure Of Carcinoscorpius Rotundicauda Thioredoxin Related Protein 16 And Its Role In Regulating Transcription Factor Nf" 100.00 143 100.00 100.00 4.28e-102 GB ABF22607 "16 kDa thioredoxion [Carcinoscorpius rotundicauda]" 100.00 143 100.00 100.00 4.28e-102 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $protein_16 'Southeast Asian horsehoe crab' 6848 Eukaryota Metazoa Carcinoscorpius rotundicauda 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 $protein_16 'recombinant technology' . Escherichia coli BL21 PET-22b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 100 mM 'natural abundance' DTT 5 mM 'natural abundance' EDTA 1 mM 'natural abundance' glycerol 5 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % [U-2H] $protein_16 1.0 mM '[U-100% 13C; U-100% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 100 mM 'natural abundance' DTT 5 mM 'natural abundance' EDTA 1 mM 'natural abundance' glycerol 5 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % [U-2H] $protein_16 1.0 mM '[U-100% 13C; U-100% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 100 mM 'natural abundance' DTT 5 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'Pf1 phage' 8 mg/mL 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % [U-2H] $protein_16 1.0 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 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' 100 . mM pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl carbon' ppm 0 na indirect . . . 0.25 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 nitrogen ppm 0 na indirect . . . 0.1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name protein_16 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HE H 1.984 0.005 1 2 1 1 MET CE C 15.991 0.05 1 3 3 3 PHE HA H 4.623 0.005 1 4 3 3 PHE HB3 H 3.123 0.005 1 5 3 3 PHE HD1 H 7.130 0.005 3 6 3 3 PHE HE1 H 7.252 0.005 3 7 3 3 PHE HZ H 7.304 0.005 1 8 3 3 PHE CA C 57.933 0.05 1 9 3 3 PHE CB C 38.383 0.05 1 10 3 3 PHE CD1 C 131.054 0.05 3 11 3 3 PHE CE1 C 131.926 0.05 3 12 4 4 ILE H H 7.069 0.005 1 13 4 4 ILE HA H 4.450 0.005 1 14 4 4 ILE HB H 1.882 0.005 1 15 4 4 ILE HG12 H 1.330 0.005 2 16 4 4 ILE HG13 H 1.200 0.005 1 17 4 4 ILE HG2 H 0.805 0.005 1 18 4 4 ILE HD1 H 0.794 0.005 1 19 4 4 ILE CA C 59.220 0.05 1 20 4 4 ILE CB C 38.837 0.05 1 21 4 4 ILE CG1 C 27.485 0.05 1 22 4 4 ILE CG2 C 18.126 0.05 1 23 4 4 ILE CD1 C 12.725 0.05 1 24 4 4 ILE N N 112.467 0.05 1 25 5 5 GLN H H 7.269 0.005 1 26 5 5 GLN HA H 4.022 0.005 1 27 5 5 GLN HB3 H 1.963 0.005 1 28 5 5 GLN HG3 H 2.355 0.005 1 29 5 5 GLN HE21 H 6.782 0.005 2 30 5 5 GLN HE22 H 7.274 0.005 2 31 5 5 GLN CA C 57.379 0.05 1 32 5 5 GLN CB C 28.378 0.05 1 33 5 5 GLN CG C 33.460 0.05 1 34 5 5 GLN N N 120.035 0.05 1 35 5 5 GLN NE2 N 111.797 0.05 1 36 6 6 GLY H H 8.616 0.005 1 37 6 6 GLY HA2 H 3.999 0.005 2 38 6 6 GLY HA3 H 3.909 0.005 1 39 6 6 GLY CA C 46.222 0.05 1 40 6 6 GLY N N 111.913 0.05 1 41 7 7 ILE H H 7.209 0.005 1 42 7 7 ILE HA H 4.692 0.005 1 43 7 7 ILE HB H 2.178 0.005 1 44 7 7 ILE HG12 H 1.620 0.005 2 45 7 7 ILE HG13 H 1.119 0.005 1 46 7 7 ILE HG2 H 0.830 0.005 1 47 7 7 ILE HD1 H 0.924 0.005 1 48 7 7 ILE CA C 60.192 0.05 1 49 7 7 ILE CB C 39.846 0.05 1 50 7 7 ILE CG1 C 24.716 0.05 1 51 7 7 ILE CG2 C 16.999 0.05 1 52 7 7 ILE CD1 C 15.039 0.05 1 53 7 7 ILE N N 114.203 0.05 1 54 8 8 LYS H H 8.000 0.005 1 55 8 8 LYS HA H 4.835 0.005 1 56 8 8 LYS HB2 H 1.793 0.005 2 57 8 8 LYS HB3 H 1.627 0.005 1 58 8 8 LYS HG2 H 1.527 0.005 2 59 8 8 LYS HG3 H 1.396 0.005 1 60 8 8 LYS HD2 H 1.634 0.005 2 61 8 8 LYS HD3 H 1.519 0.005 1 62 8 8 LYS HE3 H 2.935 0.005 1 63 8 8 LYS CA C 55.430 0.05 1 64 8 8 LYS CB C 33.160 0.05 1 65 8 8 LYS CG C 25.024 0.05 1 66 8 8 LYS CD C 28.942 0.05 1 67 8 8 LYS CE C 41.977 0.05 1 68 8 8 LYS N N 120.089 0.05 1 69 9 9 LEU H H 8.624 0.005 1 70 9 9 LEU HA H 4.935 0.005 1 71 9 9 LEU HB2 H 1.634 0.005 2 72 9 9 LEU HB3 H 1.519 0.005 1 73 9 9 LEU HG H 1.672 0.005 1 74 9 9 LEU HD1 H 0.896 0.005 1 75 9 9 LEU HD2 H 0.765 0.005 1 76 9 9 LEU CA C 52.867 0.05 1 77 9 9 LEU CB C 44.827 0.05 1 78 9 9 LEU CG C 27.929 0.05 1 79 9 9 LEU CD1 C 24.597 0.05 2 80 9 9 LEU CD2 C 27.272 0.05 2 81 9 9 LEU N N 120.612 0.05 1 82 10 10 VAL H H 9.139 0.005 1 83 10 10 VAL HA H 5.527 0.005 1 84 10 10 VAL HB H 2.185 0.005 1 85 10 10 VAL HG1 H 1.003 0.005 1 86 10 10 VAL HG2 H 0.997 0.005 1 87 10 10 VAL CA C 59.176 0.05 1 88 10 10 VAL CB C 36.182 0.05 1 89 10 10 VAL CG1 C 20.048 0.05 2 90 10 10 VAL CG2 C 21.485 0.05 2 91 10 10 VAL N N 113.845 0.05 1 92 11 11 LYS H H 7.814 0.005 1 93 11 11 LYS HA H 4.836 0.005 1 94 11 11 LYS HB2 H 2.137 0.005 2 95 11 11 LYS HB3 H 1.871 0.005 1 96 11 11 LYS HG2 H 1.433 0.005 2 97 11 11 LYS HG3 H 1.388 0.005 1 98 11 11 LYS HD2 H 1.602 0.005 2 99 11 11 LYS HD3 H 1.558 0.005 1 100 11 11 LYS HE2 H 2.883 0.005 2 101 11 11 LYS HE3 H 2.786 0.005 1 102 11 11 LYS CA C 54.883 0.05 1 103 11 11 LYS CB C 34.935 0.05 1 104 11 11 LYS CG C 25.893 0.05 1 105 11 11 LYS CD C 28.600 0.05 1 106 11 11 LYS CE C 41.693 0.05 1 107 11 11 LYS N N 119.776 0.05 1 108 12 12 LYS H H 9.552 0.005 1 109 12 12 LYS HA H 4.404 0.005 1 110 12 12 LYS HB2 H 1.705 0.005 2 111 12 12 LYS HB3 H 1.598 0.005 1 112 12 12 LYS HG2 H 1.467 0.005 2 113 12 12 LYS HG3 H 1.307 0.005 1 114 12 12 LYS HD2 H 1.491 0.005 2 115 12 12 LYS HD3 H 1.565 0.005 1 116 12 12 LYS HE3 H 2.692 0.005 1 117 12 12 LYS CA C 58.682 0.05 1 118 12 12 LYS CB C 32.850 0.05 1 119 12 12 LYS CG C 23.160 0.05 1 120 12 12 LYS CD C 29.907 0.05 1 121 12 12 LYS CE C 41.309 0.05 1 122 12 12 LYS N N 118.274 0.05 1 123 13 13 ASN H H 7.205 0.005 1 124 13 13 ASN HA H 4.487 0.005 1 125 13 13 ASN HB2 H 3.172 0.005 2 126 13 13 ASN HB3 H 2.609 0.005 1 127 13 13 ASN HD21 H 6.707 0.005 2 128 13 13 ASN HD22 H 7.415 0.005 2 129 13 13 ASN CA C 51.666 0.05 1 130 13 13 ASN CB C 37.336 0.05 1 131 13 13 ASN N N 114.092 0.05 1 132 13 13 ASN ND2 N 109.476 0.05 1 133 14 14 ARG H H 8.282 0.005 1 134 14 14 ARG HA H 3.413 0.005 1 135 14 14 ARG HB2 H 1.938 0.005 2 136 14 14 ARG HB3 H 1.520 0.005 1 137 14 14 ARG HG2 H 0.703 0.005 2 138 14 14 ARG HG3 H -0.316 0.005 1 139 14 14 ARG HD2 H 2.583 0.005 2 140 14 14 ARG HD3 H 2.539 0.005 1 141 14 14 ARG CA C 58.275 0.05 1 142 14 14 ARG CB C 26.937 0.05 1 143 14 14 ARG CG C 26.758 0.05 1 144 14 14 ARG CD C 43.332 0.05 1 145 14 14 ARG N N 111.154 0.05 1 146 15 15 CYS H H 7.474 0.005 1 147 15 15 CYS HA H 4.274 0.005 1 148 15 15 CYS HB2 H 2.855 0.005 2 149 15 15 CYS HB3 H 2.780 0.005 1 150 15 15 CYS CA C 60.224 0.05 1 151 15 15 CYS CB C 27.713 0.05 1 152 15 15 CYS N N 118.810 0.05 1 153 16 16 GLU H H 8.453 0.005 1 154 16 16 GLU HA H 5.253 0.005 1 155 16 16 GLU HB2 H 1.983 0.005 2 156 16 16 GLU HB3 H 1.848 0.005 1 157 16 16 GLU HG2 H 2.385 0.005 2 158 16 16 GLU HG3 H 2.125 0.005 1 159 16 16 GLU CA C 54.994 0.05 1 160 16 16 GLU CB C 32.624 0.05 1 161 16 16 GLU CG C 36.845 0.05 1 162 16 16 GLU N N 122.509 0.05 1 163 17 17 VAL H H 9.125 0.005 1 164 17 17 VAL HA H 4.522 0.005 1 165 17 17 VAL HB H 1.984 0.005 1 166 17 17 VAL HG1 H 0.730 0.005 1 167 17 17 VAL HG2 H 0.812 0.005 1 168 17 17 VAL CA C 59.238 0.05 1 169 17 17 VAL CB C 35.254 0.05 1 170 17 17 VAL CG1 C 20.031 0.05 2 171 17 17 VAL CG2 C 21.241 0.05 2 172 17 17 VAL N N 117.902 0.05 1 173 18 18 ASN H H 8.961 0.005 1 174 18 18 ASN HA H 4.719 0.005 1 175 18 18 ASN HB2 H 2.821 0.005 2 176 18 18 ASN HB3 H 2.764 0.005 1 177 18 18 ASN CA C 53.869 0.05 1 178 18 18 ASN CB C 39.195 0.05 1 179 18 18 ASN N N 123.419 0.05 1 180 19 19 ALA H H 9.176 0.005 1 181 19 19 ALA HA H 3.718 0.005 1 182 19 19 ALA HB H 1.412 0.005 1 183 19 19 ALA CA C 56.346 0.05 1 184 19 19 ALA CB C 19.577 0.05 1 185 19 19 ALA N N 129.850 0.05 1 186 20 20 ASN H H 8.731 0.005 1 187 20 20 ASN HA H 4.152 0.005 1 188 20 20 ASN HB3 H 2.798 0.005 1 189 20 20 ASN HD21 H 6.959 0.005 2 190 20 20 ASN HD22 H 7.523 0.005 2 191 20 20 ASN CA C 55.907 0.05 1 192 20 20 ASN CB C 37.001 0.05 1 193 20 20 ASN N N 113.712 0.05 1 194 20 20 ASN ND2 N 110.974 0.05 1 195 21 21 GLU H H 7.289 0.005 1 196 21 21 GLU HA H 4.128 0.005 1 197 21 21 GLU HB3 H 2.076 0.005 1 198 21 21 GLU HG3 H 2.254 0.005 1 199 21 21 GLU CA C 58.099 0.05 1 200 21 21 GLU CB C 30.190 0.05 1 201 21 21 GLU CG C 36.254 0.05 1 202 21 21 GLU N N 117.952 0.05 1 203 22 22 ALA H H 8.337 0.005 1 204 22 22 ALA HA H 4.111 0.005 1 205 22 22 ALA HB H 1.328 0.005 1 206 22 22 ALA CA C 54.368 0.05 1 207 22 22 ALA CB C 19.106 0.05 1 208 22 22 ALA N N 120.956 0.05 1 209 23 23 LEU H H 7.716 0.005 1 210 23 23 LEU HA H 4.309 0.005 1 211 23 23 LEU HB2 H 1.722 0.005 2 212 23 23 LEU HB3 H 1.545 0.005 1 213 23 23 LEU HG H 1.583 0.005 1 214 23 23 LEU HD1 H 0.482 0.005 1 215 23 23 LEU HD2 H 0.681 0.005 1 216 23 23 LEU CA C 53.335 0.05 1 217 23 23 LEU CB C 41.111 0.05 1 218 23 23 LEU CG C 27.101 0.05 1 219 23 23 LEU CD1 C 22.569 0.05 2 220 23 23 LEU CD2 C 25.904 0.05 2 221 23 23 LEU N N 112.581 0.05 1 222 24 24 LYS H H 7.044 0.005 1 223 24 24 LYS HA H 3.920 0.005 1 224 24 24 LYS HB2 H 1.974 0.005 2 225 24 24 LYS HB3 H 1.809 0.005 1 226 24 24 LYS N N 122.640 0.05 1 227 25 25 ASP HA H 4.160 0.005 1 228 25 25 ASP CA C 52.643 0.05 1 229 27 27 ASP HA H 4.881 0.005 1 230 27 27 ASP HB2 H 2.849 0.005 2 231 27 27 ASP HB3 H 2.685 0.005 1 232 27 27 ASP CA C 55.908 0.05 1 233 27 27 ASP CB C 44.256 0.05 1 234 28 28 ILE H H 7.934 0.005 1 235 28 28 ILE HA H 4.573 0.005 1 236 28 28 ILE HB H 2.118 0.005 1 237 28 28 ILE HG12 H 1.530 0.005 2 238 28 28 ILE HG13 H 1.160 0.005 1 239 28 28 ILE HG2 H 0.901 0.005 1 240 28 28 ILE HD1 H 0.700 0.005 1 241 28 28 ILE CA C 59.769 0.05 1 242 28 28 ILE CB C 41.055 0.05 1 243 28 28 ILE CG1 C 27.803 0.05 1 244 28 28 ILE CG2 C 18.639 0.05 1 245 28 28 ILE CD1 C 12.233 0.05 1 246 28 28 ILE N N 120.259 0.05 1 247 29 29 ILE H H 9.065 0.005 1 248 29 29 ILE HA H 4.659 0.005 1 249 29 29 ILE HB H 1.278 0.005 1 250 29 29 ILE HG12 H 0.997 0.005 2 251 29 29 ILE HG13 H 0.807 0.005 1 252 29 29 ILE HG2 H -0.130 0.005 1 253 29 29 ILE HD1 H 0.498 0.005 1 254 29 29 ILE CA C 57.773 0.05 1 255 29 29 ILE CB C 40.713 0.05 1 256 29 29 ILE CG1 C 29.002 0.05 1 257 29 29 ILE CG2 C 17.657 0.05 1 258 29 29 ILE CD1 C 13.736 0.05 1 259 29 29 ILE N N 127.457 0.05 1 260 30 30 GLY H H 8.562 0.005 1 261 30 30 GLY HA2 H 5.150 0.005 2 262 30 30 GLY HA3 H 2.582 0.005 1 263 30 30 GLY CA C 44.064 0.05 1 264 30 30 GLY N N 111.140 0.05 1 265 31 31 PHE H H 9.470 0.005 1 266 31 31 PHE HA H 5.069 0.005 1 267 31 31 PHE HB2 H 2.704 0.005 2 268 31 31 PHE HB3 H 2.429 0.005 1 269 31 31 PHE HD1 H 6.809 0.005 3 270 31 31 PHE HE1 H 7.163 0.005 3 271 31 31 PHE HZ H 7.095 0.005 1 272 31 31 PHE CA C 57.068 0.05 1 273 31 31 PHE CB C 41.092 0.05 1 274 31 31 PHE CD1 C 131.610 0.05 3 275 31 31 PHE CZ C 128.846 0.05 1 276 31 31 PHE N N 125.329 0.05 1 277 32 32 TYR H H 8.741 0.005 1 278 32 32 TYR HA H 5.613 0.005 1 279 32 32 TYR HB2 H 2.427 0.005 2 280 32 32 TYR HB3 H 2.275 0.005 1 281 32 32 TYR CA C 52.968 0.05 1 282 32 32 TYR N N 125.400 0.05 1 283 33 33 PHE H H 9.387 0.005 1 284 33 33 PHE HA H 5.192 0.005 1 285 33 33 PHE HB2 H 3.159 0.005 2 286 33 33 PHE HB3 H 2.957 0.005 1 287 33 33 PHE HD1 H 7.231 0.005 3 288 33 33 PHE HE1 H 6.835 0.005 3 289 33 33 PHE HZ H 7.192 0.005 1 290 33 33 PHE CA C 56.531 0.05 1 291 33 33 PHE CB C 39.000 0.05 1 292 33 33 PHE CD1 C 133.102 0.05 3 293 33 33 PHE CZ C 128.677 0.05 1 294 33 33 PHE N N 129.909 0.05 1 295 34 34 SER H H 7.580 0.005 1 296 34 34 SER HA H 4.879 0.005 1 297 34 34 SER HB2 H 3.295 0.005 2 298 34 34 SER HB3 H 2.824 0.005 1 299 34 34 SER CB C 65.434 0.05 1 300 34 34 SER N N 113.113 0.05 1 301 35 35 ALA H H 7.802 0.005 1 302 35 35 ALA HA H 4.738 0.005 1 303 35 35 ALA HB H 0.413 0.005 1 304 35 35 ALA CA C 52.077 0.05 1 305 35 35 ALA CB C 23.102 0.05 1 306 35 35 ALA N N 123.128 0.05 1 307 36 36 HIS H H 10.288 0.005 1 308 36 36 HIS HA H 2.823 0.005 1 309 36 36 HIS HB2 H 2.713 0.005 2 310 36 36 HIS HB3 H 2.482 0.005 1 311 36 36 HIS CA C 57.855 0.05 1 312 36 36 HIS CB C 31.728 0.05 1 313 36 36 HIS N N 122.771 0.05 1 314 37 37 TRP H H 6.593 0.005 1 315 37 37 TRP HA H 4.223 0.005 1 316 37 37 TRP HB2 H 3.615 0.005 2 317 37 37 TRP HB3 H 3.067 0.005 1 318 37 37 TRP HD1 H 7.967 0.005 1 319 37 37 TRP HE1 H 9.920 0.005 1 320 37 37 TRP HZ2 H 7.390 0.005 1 321 37 37 TRP HH2 H 7.250 0.005 1 322 37 37 TRP CA C 54.864 0.05 1 323 37 37 TRP CB C 29.149 0.05 1 324 37 37 TRP CD1 C 127.423 0.05 1 325 37 37 TRP CZ2 C 114.726 0.05 1 326 37 37 TRP CH2 C 125.528 0.05 1 327 37 37 TRP N N 108.536 0.05 1 328 37 37 TRP NE1 N 129.711 0.05 1 329 38 38 CYS H H 6.215 0.005 1 330 38 38 CYS HA H 4.629 0.005 1 331 38 38 CYS HB2 H 2.312 0.005 2 332 38 38 CYS HB3 H 1.343 0.005 1 333 38 38 CYS CA C 56.001 0.05 1 334 38 38 CYS CB C 27.529 0.05 1 335 38 38 CYS N N 125.838 0.05 1 336 42 42 ARG HA H 4.105 0.005 1 337 42 42 ARG HB2 H 2.029 0.005 2 338 42 42 ARG HB3 H 1.820 0.005 1 339 42 42 ARG HG2 H 1.223 0.005 2 340 42 42 ARG HG3 H 1.688 0.005 1 341 42 42 ARG HD3 H 2.970 0.005 1 342 42 42 ARG CA C 59.824 0.05 1 343 42 42 ARG CB C 29.910 0.05 1 344 42 42 ARG CG C 28.579 0.05 1 345 43 43 GLY H H 7.890 0.005 1 346 43 43 GLY HA2 H 4.078 0.005 2 347 43 43 GLY HA3 H 3.880 0.005 1 348 43 43 GLY CA C 45.937 0.05 1 349 43 43 GLY N N 102.650 0.05 1 350 44 44 PHE H H 7.815 0.005 1 351 44 44 PHE HA H 4.730 0.005 1 352 44 44 PHE HB2 H 3.425 0.005 2 353 44 44 PHE HB3 H 3.022 0.005 1 354 44 44 PHE HD1 H 7.577 0.005 3 355 44 44 PHE HE1 H 7.090 0.005 3 356 44 44 PHE HZ H 6.984 0.005 1 357 44 44 PHE CA C 59.866 0.05 1 358 44 44 PHE CB C 40.427 0.05 1 359 44 44 PHE CD1 C 132.420 0.05 3 360 44 44 PHE CE1 C 130.766 0.05 3 361 44 44 PHE CZ C 128.464 0.05 1 362 44 44 PHE N N 120.767 0.05 1 363 45 45 THR H H 8.500 0.005 1 364 45 45 THR HA H 3.609 0.005 1 365 45 45 THR HB H 4.417 0.005 1 366 45 45 THR HG2 H 0.842 0.005 1 367 45 45 THR CA C 69.120 0.05 1 368 45 45 THR CB C 67.356 0.05 1 369 45 45 THR CG2 C 23.699 0.05 1 370 45 45 THR N N 115.897 0.05 1 371 46 46 PRO HA H 4.362 0.005 1 372 46 46 PRO HB2 H 2.389 0.005 2 373 46 46 PRO HB3 H 1.790 0.005 1 374 46 46 PRO HG2 H 2.127 0.005 2 375 46 46 PRO HG3 H 1.928 0.005 1 376 46 46 PRO HD3 H 3.588 0.005 1 377 46 46 PRO CA C 66.061 0.05 1 378 46 46 PRO CB C 31.392 0.05 1 379 46 46 PRO CG C 28.611 0.05 1 380 46 46 PRO CD C 51.012 0.05 1 381 47 47 ILE H H 6.655 0.005 1 382 47 47 ILE HA H 3.791 0.005 1 383 47 47 ILE HB H 1.828 0.005 1 384 47 47 ILE HG12 H 1.586 0.005 2 385 47 47 ILE HG13 H 1.229 0.005 1 386 47 47 ILE HG2 H 0.806 0.005 1 387 47 47 ILE HD1 H 1.002 0.005 1 388 47 47 ILE CA C 63.751 0.05 1 389 47 47 ILE CB C 37.475 0.05 1 390 47 47 ILE CG1 C 28.036 0.05 1 391 47 47 ILE CG2 C 17.603 0.05 1 392 47 47 ILE CD1 C 13.362 0.05 1 393 47 47 ILE N N 117.027 0.05 1 394 48 48 LEU H H 7.243 0.005 1 395 48 48 LEU HA H 3.786 0.005 1 396 48 48 LEU HB2 H 1.578 0.005 2 397 48 48 LEU HB3 H 0.405 0.005 1 398 48 48 LEU HG H 1.225 0.005 1 399 48 48 LEU HD1 H -0.435 0.005 1 400 48 48 LEU HD2 H 0.826 0.005 1 401 48 48 LEU CA C 56.969 0.05 1 402 48 48 LEU CB C 41.199 0.05 1 403 48 48 LEU CG C 25.973 0.05 1 404 48 48 LEU CD1 C 24.489 0.05 2 405 48 48 LEU CD2 C 23.946 0.05 2 406 48 48 LEU N N 122.971 0.05 1 407 49 49 ALA H H 9.042 0.005 1 408 49 49 ALA HA H 4.202 0.005 1 409 49 49 ALA HB H 1.344 0.005 1 410 49 49 ALA CA C 55.975 0.05 1 411 49 49 ALA CB C 17.774 0.05 1 412 49 49 ALA N N 121.915 0.05 1 413 50 50 ASP H H 8.019 0.005 1 414 50 50 ASP HA H 4.427 0.005 1 415 50 50 ASP HB2 H 2.732 0.005 2 416 50 50 ASP HB3 H 2.665 0.005 1 417 50 50 ASP CA C 57.459 0.05 1 418 50 50 ASP CB C 40.472 0.05 1 419 50 50 ASP N N 120.079 0.05 1 420 51 51 MET H H 7.631 0.005 1 421 51 51 MET HA H 3.972 0.005 1 422 51 51 MET HB2 H 2.493 0.005 2 423 51 51 MET HB3 H 2.200 0.005 1 424 51 51 MET HG2 H 2.488 0.005 2 425 51 51 MET HG3 H 2.308 0.005 1 426 51 51 MET HE H 1.874 0.005 1 427 51 51 MET CA C 59.159 0.05 1 428 51 51 MET CB C 31.618 0.05 1 429 51 51 MET CG C 31.685 0.05 1 430 51 51 MET CE C 19.016 0.05 1 431 51 51 MET N N 120.355 0.05 1 432 52 52 TYR H H 9.021 0.005 1 433 52 52 TYR HA H 4.044 0.005 1 434 52 52 TYR HB2 H 3.453 0.005 2 435 52 52 TYR HB3 H 3.267 0.005 1 436 52 52 TYR HD1 H 7.066 0.005 3 437 52 52 TYR HE1 H 6.494 0.005 3 438 52 52 TYR CA C 62.364 0.05 1 439 52 52 TYR CB C 40.451 0.05 1 440 52 52 TYR CE1 C 117.616 0.05 3 441 52 52 TYR N N 120.407 0.05 1 442 53 53 SER H H 8.386 0.005 1 443 53 53 SER HA H 4.027 0.005 1 444 53 53 SER HB2 H 4.094 0.005 2 445 53 53 SER HB3 H 4.051 0.005 1 446 53 53 SER CA C 61.640 0.05 1 447 53 53 SER CB C 62.744 0.05 1 448 53 53 SER N N 112.817 0.05 1 449 54 54 GLU H H 7.375 0.005 1 450 54 54 GLU HA H 4.016 0.005 1 451 54 54 GLU HB2 H 2.121 0.005 2 452 54 54 GLU HB3 H 1.997 0.005 1 453 54 54 GLU HG2 H 2.358 0.005 2 454 54 54 GLU HG3 H 2.122 0.005 1 455 54 54 GLU CA C 59.511 0.05 1 456 54 54 GLU CB C 29.338 0.05 1 457 54 54 GLU CG C 36.274 0.05 1 458 54 54 GLU N N 120.417 0.05 1 459 55 55 LEU H H 7.829 0.005 1 460 55 55 LEU HA H 3.927 0.005 1 461 55 55 LEU HB2 H 0.914 0.005 2 462 55 55 LEU HB3 H 1.844 0.005 1 463 55 55 LEU HG H 1.651 0.005 1 464 55 55 LEU HD1 H 0.472 0.005 1 465 55 55 LEU HD2 H 0.449 0.005 1 466 55 55 LEU CA C 57.682 0.05 1 467 55 55 LEU CB C 40.928 0.05 1 468 55 55 LEU CG C 26.889 0.05 1 469 55 55 LEU CD1 C 22.084 0.05 2 470 55 55 LEU CD2 C 26.775 0.05 2 471 55 55 LEU N N 119.441 0.05 1 472 56 56 VAL H H 8.645 0.005 1 473 56 56 VAL HA H 3.772 0.005 1 474 56 56 VAL HB H 1.922 0.005 1 475 56 56 VAL HG1 H 0.807 0.005 1 476 56 56 VAL HG2 H 0.510 0.005 1 477 56 56 VAL CA C 66.239 0.05 1 478 56 56 VAL CB C 31.202 0.05 1 479 56 56 VAL CG1 C 21.206 0.05 2 480 56 56 VAL CG2 C 21.654 0.05 2 481 56 56 VAL N N 120.577 0.05 1 482 57 57 ASP H H 7.917 0.005 1 483 57 57 ASP HA H 4.442 0.005 1 484 57 57 ASP HB2 H 2.827 0.005 2 485 57 57 ASP HB3 H 2.638 0.005 1 486 57 57 ASP CA C 57.111 0.05 1 487 57 57 ASP CB C 40.082 0.05 1 488 57 57 ASP N N 123.460 0.05 1 489 58 58 ASP H H 7.359 0.005 1 490 58 58 ASP HA H 4.840 0.005 1 491 58 58 ASP HB2 H 2.743 0.005 2 492 58 58 ASP HB3 H 2.515 0.005 1 493 58 58 ASP CA C 53.803 0.05 1 494 58 58 ASP CB C 41.372 0.05 1 495 58 58 ASP N N 118.978 0.05 1 496 59 59 SER H H 8.040 0.005 1 497 59 59 SER HA H 4.004 0.005 1 498 59 59 SER HB3 H 4.036 0.005 1 499 59 59 SER CA C 58.617 0.05 1 500 59 59 SER CB C 61.189 0.05 1 501 59 59 SER N N 111.821 0.05 1 502 60 60 ALA H H 8.109 0.005 1 503 60 60 ALA HA H 4.349 0.005 1 504 60 60 ALA HB H 0.661 0.005 1 505 60 60 ALA CA C 50.440 0.05 1 506 60 60 ALA CB C 18.541 0.05 1 507 60 60 ALA N N 123.200 0.05 1 508 61 61 PRO HA H 4.978 0.005 1 509 61 61 PRO HB2 H 2.483 0.005 2 510 61 61 PRO HB3 H 2.140 0.005 1 511 61 61 PRO HG2 H 2.394 0.005 2 512 61 61 PRO HD2 H 3.854 0.005 2 513 61 61 PRO HD3 H 3.696 0.005 1 514 61 61 PRO CA C 62.309 0.05 1 515 61 61 PRO CB C 28.792 0.05 1 516 61 61 PRO CG C 28.342 0.05 1 517 61 61 PRO CD C 50.625 0.05 1 518 62 62 PHE H H 8.521 0.005 1 519 62 62 PHE HA H 6.034 0.005 1 520 62 62 PHE HB2 H 2.812 0.005 2 521 62 62 PHE HB3 H 2.287 0.005 1 522 62 62 PHE HD2 H 7.167 0.005 3 523 62 62 PHE HE2 H 7.063 0.005 3 524 62 62 PHE HZ H 6.855 0.005 1 525 62 62 PHE CA C 54.489 0.05 1 526 62 62 PHE CB C 44.450 0.05 1 527 62 62 PHE CD2 C 131.765 0.05 3 528 62 62 PHE CE2 C 133.241 0.05 3 529 62 62 PHE CZ C 128.758 0.05 1 530 62 62 PHE N N 126.510 0.05 1 531 63 63 GLU H H 7.775 0.005 1 532 63 63 GLU HA H 5.024 0.005 1 533 63 63 GLU HB2 H 1.571 0.005 2 534 63 63 GLU HB3 H 1.298 0.005 1 535 63 63 GLU HG2 H 2.217 0.005 2 536 63 63 GLU HG3 H 1.858 0.005 1 537 63 63 GLU CA C 52.972 0.05 1 538 63 63 GLU CB C 34.988 0.05 1 539 63 63 GLU CG C 36.581 0.05 1 540 63 63 GLU N N 126.522 0.05 1 541 64 64 ILE H H 9.279 0.005 1 542 64 64 ILE HA H 4.443 0.005 1 543 64 64 ILE HB H 0.688 0.005 1 544 64 64 ILE HG13 H 0.585 0.005 1 545 64 64 ILE HG2 H -0.721 0.005 1 546 64 64 ILE HD1 H 0.245 0.005 1 547 64 64 ILE CA C 57.264 0.05 1 548 64 64 ILE CB C 38.963 0.05 1 549 64 64 ILE CG1 C 27.581 0.05 1 550 64 64 ILE CG2 C 14.448 0.05 1 551 64 64 ILE CD1 C 12.928 0.05 1 552 64 64 ILE N N 126.357 0.05 1 553 65 65 ILE H H 8.447 0.005 1 554 65 65 ILE HA H 4.080 0.005 1 555 65 65 ILE HB H 1.237 0.005 1 556 65 65 ILE HG12 H 1.054 0.005 2 557 65 65 ILE HG13 H 0.580 0.005 1 558 65 65 ILE HG2 H 0.673 0.005 1 559 65 65 ILE HD1 H 0.495 0.005 1 560 65 65 ILE CA C 59.624 0.05 1 561 65 65 ILE CB C 39.313 0.05 1 562 65 65 ILE CG1 C 27.122 0.05 1 563 65 65 ILE CG2 C 18.697 0.05 1 564 65 65 ILE CD1 C 13.994 0.05 1 565 65 65 ILE N N 123.874 0.05 1 566 66 66 PHE H H 9.942 0.005 1 567 66 66 PHE HA H 5.398 0.005 1 568 66 66 PHE HB2 H 3.427 0.005 2 569 66 66 PHE HB3 H 3.351 0.005 1 570 66 66 PHE HD1 H 7.314 0.005 3 571 66 66 PHE CA C 54.513 0.05 1 572 66 66 PHE CB C 40.034 0.05 1 573 66 66 PHE N N 130.454 0.05 1 574 67 67 VAL H H 9.013 0.005 1 575 67 67 VAL HA H 3.930 0.005 1 576 67 67 VAL HB H 1.374 0.005 1 577 67 67 VAL HG1 H 0.342 0.005 1 578 67 67 VAL HG2 H 0.694 0.005 1 579 67 67 VAL CA C 60.704 0.05 1 580 67 67 VAL CB C 31.645 0.05 1 581 67 67 VAL CG1 C 19.823 0.05 2 582 67 67 VAL CG2 C 21.262 0.05 2 583 67 67 VAL N N 130.593 0.05 1 584 68 68 SER H H 8.722 0.005 1 585 68 68 SER HA H 4.388 0.005 1 586 68 68 SER HB2 H 3.768 0.005 2 587 68 68 SER HB3 H 3.256 0.005 1 588 68 68 SER CA C 58.545 0.05 1 589 68 68 SER CB C 65.099 0.05 1 590 68 68 SER N N 121.628 0.05 1 591 69 69 SER H H 8.317 0.005 1 592 69 69 SER HA H 5.054 0.005 1 593 69 69 SER HB2 H 4.327 0.005 2 594 69 69 SER HB3 H 3.743 0.005 1 595 69 69 SER CA C 58.019 0.05 1 596 69 69 SER CB C 62.658 0.05 1 597 69 69 SER N N 123.847 0.05 1 598 70 70 ASP H H 9.394 0.005 1 599 70 70 ASP HA H 4.862 0.005 1 600 70 70 ASP HB2 H 2.861 0.005 2 601 70 70 ASP HB3 H 2.726 0.005 1 602 70 70 ASP CA C 57.500 0.05 1 603 70 70 ASP CB C 43.024 0.05 1 604 70 70 ASP N N 121.367 0.05 1 605 71 71 ARG H H 9.984 0.005 1 606 71 71 ARG HA H 4.189 0.005 1 607 71 71 ARG HB3 H 1.992 0.005 1 608 71 71 ARG HG2 H 1.755 0.005 2 609 71 71 ARG HG3 H 1.695 0.005 1 610 71 71 ARG HD3 H 3.042 0.005 1 611 71 71 ARG CA C 57.946 0.05 1 612 71 71 ARG CB C 30.408 0.05 1 613 71 71 ARG CG C 27.699 0.05 1 614 71 71 ARG CD C 42.967 0.05 1 615 71 71 ARG N N 119.732 0.05 1 616 72 72 SER H H 7.284 0.005 1 617 72 72 SER HA H 4.341 0.005 1 618 72 72 SER HB3 H 4.010 0.005 1 619 72 72 SER CA C 57.149 0.05 1 620 72 72 SER CB C 65.998 0.05 1 621 72 72 SER N N 109.111 0.05 1 622 73 73 GLU H H 8.626 0.005 1 623 73 73 GLU HA H 2.976 0.005 1 624 73 73 GLU HB2 H 1.935 0.005 2 625 73 73 GLU HB3 H 1.778 0.005 1 626 73 73 GLU HG2 H 2.425 0.005 2 627 73 73 GLU HG3 H 2.170 0.005 1 628 73 73 GLU CA C 59.207 0.05 1 629 73 73 GLU CB C 30.047 0.05 1 630 73 73 GLU CG C 37.776 0.05 1 631 73 73 GLU N N 124.185 0.05 1 632 74 74 ASP H H 8.207 0.005 1 633 74 74 ASP HA H 4.458 0.005 1 634 74 74 ASP HB2 H 2.595 0.005 2 635 74 74 ASP HB3 H 2.468 0.005 1 636 74 74 ASP CA C 57.830 0.05 1 637 74 74 ASP CB C 40.244 0.05 1 638 74 74 ASP N N 117.913 0.05 1 639 75 75 ASP H H 7.859 0.005 1 640 75 75 ASP HA H 4.262 0.005 1 641 75 75 ASP HB2 H 2.765 0.005 2 642 75 75 ASP HB3 H 2.710 0.005 1 643 75 75 ASP CA C 57.515 0.05 1 644 75 75 ASP CB C 41.136 0.05 1 645 75 75 ASP N N 120.112 0.05 1 646 76 76 MET H H 7.635 0.005 1 647 76 76 MET HA H 4.355 0.005 1 648 76 76 MET HB2 H 2.352 0.005 2 649 76 76 MET HB3 H 2.028 0.005 1 650 76 76 MET HG2 H 2.586 0.005 2 651 76 76 MET HG3 H 1.642 0.005 1 652 76 76 MET HE H 1.567 0.005 1 653 76 76 MET CA C 59.524 0.05 1 654 76 76 MET CB C 31.829 0.05 1 655 76 76 MET CG C 33.457 0.05 1 656 76 76 MET CE C 18.689 0.05 1 657 76 76 MET N N 121.229 0.05 1 658 77 77 PHE H H 7.809 0.005 1 659 77 77 PHE HA H 4.254 0.005 1 660 77 77 PHE HB2 H 3.286 0.005 2 661 77 77 PHE HB3 H 2.779 0.005 1 662 77 77 PHE HD2 H 7.321 0.005 3 663 77 77 PHE HE2 H 7.418 0.005 3 664 77 77 PHE HZ H 7.220 0.005 1 665 77 77 PHE CA C 63.403 0.05 1 666 77 77 PHE CB C 38.677 0.05 1 667 77 77 PHE CD2 C 130.866 0.05 3 668 77 77 PHE CE2 C 131.335 0.05 3 669 77 77 PHE N N 116.424 0.05 1 670 78 78 GLN H H 8.378 0.005 1 671 78 78 GLN HA H 4.001 0.005 1 672 78 78 GLN HB2 H 2.141 0.005 2 673 78 78 GLN HB3 H 2.043 0.005 1 674 78 78 GLN HG2 H 2.382 0.005 2 675 78 78 GLN HG3 H 2.318 0.005 1 676 78 78 GLN HE21 H 6.680 0.005 2 677 78 78 GLN HE22 H 7.579 0.005 2 678 78 78 GLN CA C 59.255 0.05 1 679 78 78 GLN CB C 27.991 0.05 1 680 78 78 GLN CG C 33.595 0.05 1 681 78 78 GLN N N 121.132 0.05 1 682 78 78 GLN NE2 N 111.642 0.05 1 683 79 79 TYR H H 8.211 0.005 1 684 79 79 TYR HA H 4.251 0.005 1 685 79 79 TYR HB2 H 3.564 0.005 2 686 79 79 TYR HB3 H 3.076 0.005 1 687 79 79 TYR CA C 56.748 0.05 1 688 79 79 TYR CB C 37.493 0.05 1 689 79 79 TYR N N 120.392 0.05 1 690 80 80 MET H H 7.858 0.005 1 691 80 80 MET HA H 3.102 0.005 1 692 80 80 MET HB2 H 2.029 0.005 2 693 80 80 MET HB3 H 1.775 0.005 1 694 80 80 MET HG2 H 2.492 0.005 2 695 80 80 MET HG3 H 1.141 0.005 1 696 80 80 MET HE H 1.947 0.005 1 697 80 80 MET CA C 59.245 0.05 1 698 80 80 MET CB C 34.241 0.05 1 699 80 80 MET CG C 32.572 0.05 1 700 80 80 MET CE C 16.900 0.05 1 701 80 80 MET N N 116.007 0.05 1 702 81 81 MET H H 8.344 0.005 1 703 81 81 MET HA H 4.026 0.005 1 704 81 81 MET HB2 H 2.236 0.005 2 705 81 81 MET HB3 H 2.045 0.005 1 706 81 81 MET HG2 H 2.685 0.005 2 707 81 81 MET HG3 H 2.607 0.005 1 708 81 81 MET HE H 1.928 0.005 1 709 81 81 MET CA C 57.124 0.05 1 710 81 81 MET CB C 31.568 0.05 1 711 81 81 MET CG C 32.331 0.05 1 712 81 81 MET CE C 17.346 0.05 1 713 81 81 MET N N 115.868 0.05 1 714 82 82 GLU H H 8.174 0.005 1 715 82 82 GLU HA H 4.081 0.005 1 716 82 82 GLU HB2 H 2.446 0.005 2 717 82 82 GLU HB3 H 2.288 0.005 1 718 82 82 GLU HG2 H 2.249 0.005 2 719 82 82 GLU HG3 H 2.453 0.005 1 720 82 82 GLU CA C 59.506 0.05 1 721 82 82 GLU CB C 31.068 0.05 1 722 82 82 GLU CG C 36.999 0.05 1 723 82 82 GLU N N 119.568 0.05 1 724 83 83 SER H H 7.883 0.005 1 725 83 83 SER HA H 4.723 0.005 1 726 83 83 SER HB2 H 3.816 0.005 2 727 83 83 SER HB3 H 3.770 0.005 1 728 83 83 SER CA C 58.177 0.05 1 729 83 83 SER CB C 66.549 0.05 1 730 83 83 SER N N 106.148 0.05 1 731 84 84 HIS H H 7.732 0.005 1 732 84 84 HIS HA H 3.766 0.005 1 733 84 84 HIS HB2 H 2.873 0.005 2 734 84 84 HIS HB3 H 2.330 0.005 1 735 84 84 HIS HD2 H 6.486 0.005 1 736 84 84 HIS CA C 57.834 0.05 1 737 84 84 HIS CB C 30.971 0.05 1 738 84 84 HIS CD2 C 118.759 0.05 1 739 84 84 HIS N N 119.993 0.05 1 740 85 85 GLY HA2 H 3.838 0.005 2 741 85 85 GLY HA3 H 2.510 0.005 1 742 85 85 GLY CA C 44.663 0.05 1 743 86 86 ASP H H 8.616 0.005 1 744 86 86 ASP HA H 4.701 0.005 1 745 86 86 ASP HB2 H 2.947 0.005 2 746 86 86 ASP HB3 H 2.394 0.005 1 747 86 86 ASP CA C 53.352 0.05 1 748 86 86 ASP CB C 38.923 0.05 1 749 86 86 ASP N N 121.042 0.05 1 750 87 87 TRP H H 7.293 0.005 1 751 87 87 TRP HA H 5.075 0.005 1 752 87 87 TRP HB2 H 3.836 0.005 2 753 87 87 TRP HB3 H 2.463 0.005 1 754 87 87 TRP HD1 H 7.298 0.005 1 755 87 87 TRP HE3 H 6.693 0.005 1 756 87 87 TRP HZ2 H 6.466 0.005 1 757 87 87 TRP HZ3 H 5.585 0.005 1 758 87 87 TRP HH2 H 7.062 0.005 1 759 87 87 TRP CA C 54.955 0.05 1 760 87 87 TRP CB C 27.092 0.05 1 761 87 87 TRP CD1 C 126.615 0.05 1 762 87 87 TRP CE3 C 122.014 0.05 1 763 87 87 TRP CZ2 C 112.607 0.05 1 764 87 87 TRP N N 118.463 0.05 1 765 88 88 LEU H H 7.857 0.005 1 766 88 88 LEU HA H 5.205 0.005 1 767 88 88 LEU HB2 H 1.845 0.005 2 768 88 88 LEU HB3 H 1.413 0.005 1 769 88 88 LEU HG H 1.658 0.005 1 770 88 88 LEU HD1 H 0.746 0.005 1 771 88 88 LEU HD2 H 0.726 0.005 1 772 88 88 LEU CA C 53.637 0.05 1 773 88 88 LEU CB C 46.927 0.05 1 774 88 88 LEU CG C 27.339 0.05 1 775 88 88 LEU CD1 C 24.105 0.05 2 776 88 88 LEU CD2 C 27.329 0.05 2 777 88 88 LEU N N 117.483 0.05 1 778 89 89 ALA H H 9.062 0.005 1 779 89 89 ALA HA H 5.492 0.005 1 780 89 89 ALA HB H 1.342 0.005 1 781 89 89 ALA CA C 51.070 0.05 1 782 89 89 ALA CB C 23.184 0.05 1 783 89 89 ALA N N 119.521 0.05 1 784 90 90 ILE H H 7.955 0.005 1 785 90 90 ILE HA H 4.367 0.005 1 786 90 90 ILE HB H 1.568 0.005 1 787 90 90 ILE HG12 H 1.657 0.005 2 788 90 90 ILE HG13 H 0.747 0.005 1 789 90 90 ILE HG2 H 0.941 0.005 1 790 90 90 ILE HD1 H 0.685 0.005 1 791 90 90 ILE CA C 59.316 0.05 1 792 90 90 ILE CB C 39.208 0.05 1 793 90 90 ILE CG1 C 29.393 0.05 1 794 90 90 ILE CG2 C 18.461 0.05 1 795 90 90 ILE CD1 C 14.070 0.05 1 796 90 90 ILE N N 121.459 0.05 1 797 91 91 PRO HA H 4.192 0.005 1 798 91 91 PRO HB2 H 2.451 0.005 2 799 91 91 PRO HB3 H 1.761 0.005 1 800 91 91 PRO HG2 H 2.235 0.005 2 801 91 91 PRO HG3 H 1.903 0.005 1 802 91 91 PRO HD2 H 4.608 0.005 2 803 91 91 PRO HD3 H 3.694 0.005 1 804 91 91 PRO CA C 64.387 0.05 1 805 91 91 PRO CB C 31.901 0.05 1 806 91 91 PRO CG C 28.526 0.05 1 807 91 91 PRO CD C 50.720 0.05 1 808 92 92 TYR H H 8.882 0.005 1 809 92 92 TYR HA H 3.849 0.005 1 810 92 92 TYR HB2 H 3.520 0.005 2 811 92 92 TYR HB3 H 2.701 0.005 1 812 92 92 TYR HD2 H 7.103 0.005 3 813 92 92 TYR HE2 H 6.638 0.005 3 814 92 92 TYR CA C 60.635 0.05 1 815 92 92 TYR CB C 39.190 0.05 1 816 92 92 TYR CE2 C 117.907 0.05 3 817 92 92 TYR N N 125.534 0.05 1 818 93 93 ARG H H 8.907 0.005 1 819 93 93 ARG HA H 3.427 0.005 1 820 93 93 ARG HB2 H 1.814 0.005 2 821 93 93 ARG HB3 H 1.109 0.005 1 822 93 93 ARG HG2 H 0.823 0.005 2 823 93 93 ARG HG3 H 0.386 0.005 1 824 93 93 ARG HD3 H 2.894 0.005 1 825 93 93 ARG CA C 57.434 0.05 1 826 93 93 ARG CB C 27.798 0.05 1 827 93 93 ARG CG C 27.627 0.05 1 828 93 93 ARG CD C 43.408 0.05 1 829 93 93 ARG N N 122.924 0.05 1 830 94 94 SER H H 7.564 0.005 1 831 94 94 SER HA H 4.427 0.005 1 832 94 94 SER HB2 H 4.109 0.005 2 833 94 94 SER HB3 H 3.802 0.005 1 834 94 94 SER CA C 57.839 0.05 1 835 94 94 SER CB C 65.984 0.05 1 836 94 94 SER N N 112.618 0.05 1 837 95 95 GLY HA2 H 4.123 0.005 2 838 95 95 GLY HA3 H 3.893 0.005 1 839 95 95 GLY CA C 48.202 0.05 1 840 96 96 PRO HA H 4.331 0.005 1 841 96 96 PRO HB2 H 2.532 0.005 2 842 96 96 PRO HB3 H 1.647 0.005 1 843 96 96 PRO HG2 H 2.234 0.005 2 844 96 96 PRO HD3 H 3.788 0.005 1 845 96 96 PRO CA C 65.763 0.05 1 846 96 96 PRO CB C 31.787 0.05 1 847 96 96 PRO CG C 28.358 0.05 1 848 96 96 PRO CD C 50.866 0.05 1 849 97 97 ALA H H 7.086 0.005 1 850 97 97 ALA HA H 3.840 0.005 1 851 97 97 ALA HB H 1.415 0.005 1 852 97 97 ALA CA C 55.311 0.05 1 853 97 97 ALA CB C 17.730 0.05 1 854 97 97 ALA N N 118.058 0.05 1 855 98 98 SER H H 7.828 0.005 1 856 98 98 SER HA H 4.070 0.005 1 857 98 98 SER HB2 H 3.942 0.005 2 858 98 98 SER HB3 H 3.858 0.005 1 859 98 98 SER CA C 61.361 0.05 1 860 98 98 SER CB C 62.183 0.05 1 861 98 98 SER N N 116.381 0.05 1 862 99 99 ASN H H 8.356 0.005 1 863 99 99 ASN HA H 4.197 0.005 1 864 99 99 ASN HB2 H 2.354 0.005 2 865 99 99 ASN HB3 H 1.768 0.005 1 866 99 99 ASN CA C 55.886 0.05 1 867 99 99 ASN CB C 37.363 0.05 1 868 99 99 ASN N N 121.093 0.05 1 869 100 100 VAL H H 8.296 0.005 1 870 100 100 VAL HA H 3.333 0.005 1 871 100 100 VAL HB H 1.765 0.005 1 872 100 100 VAL HG1 H 0.613 0.005 1 873 100 100 VAL HG2 H 0.670 0.005 1 874 100 100 VAL CA C 66.160 0.05 1 875 100 100 VAL CB C 31.516 0.05 1 876 100 100 VAL CG1 C 21.099 0.05 2 877 100 100 VAL CG2 C 22.635 0.05 2 878 100 100 VAL N N 119.270 0.05 1 879 101 101 THR H H 7.319 0.005 1 880 101 101 THR HA H 3.724 0.005 1 881 101 101 THR HB H 4.196 0.005 1 882 101 101 THR HG2 H 1.071 0.005 1 883 101 101 THR CA C 67.133 0.05 1 884 101 101 THR CB C 68.846 0.05 1 885 101 101 THR CG2 C 21.114 0.05 1 886 101 101 THR N N 116.662 0.05 1 887 102 102 ALA H H 7.539 0.005 1 888 102 102 ALA HA H 4.024 0.005 1 889 102 102 ALA HB H 1.318 0.005 1 890 102 102 ALA CA C 54.125 0.05 1 891 102 102 ALA CB C 18.201 0.05 1 892 102 102 ALA N N 120.931 0.05 1 893 103 103 LYS H H 7.896 0.005 1 894 103 103 LYS HA H 3.687 0.005 1 895 103 103 LYS HB2 H 1.513 0.005 2 896 103 103 LYS HB3 H 1.207 0.005 1 897 103 103 LYS HG2 H 0.654 0.005 2 898 103 103 LYS HG3 H 0.314 0.005 1 899 103 103 LYS HD2 H 1.273 0.005 2 900 103 103 LYS HD3 H 1.139 0.005 1 901 103 103 LYS HE2 H 2.769 0.005 2 902 103 103 LYS HE3 H 2.604 0.005 1 903 103 103 LYS CA C 58.707 0.05 1 904 103 103 LYS CB C 32.022 0.05 1 905 103 103 LYS CG C 23.994 0.05 1 906 103 103 LYS CD C 28.751 0.05 1 907 103 103 LYS CE C 41.888 0.05 1 908 103 103 LYS N N 119.846 0.05 1 909 104 104 TYR H H 6.948 0.005 1 910 104 104 TYR HA H 4.578 0.005 1 911 104 104 TYR HB2 H 3.287 0.005 2 912 104 104 TYR HB3 H 2.304 0.005 1 913 104 104 TYR HD2 H 7.071 0.005 3 914 104 104 TYR HE2 H 6.494 0.005 3 915 104 104 TYR CA C 57.934 0.05 1 916 104 104 TYR CB C 38.245 0.05 1 917 104 104 TYR CE2 C 119.772 0.05 3 918 104 104 TYR N N 112.332 0.05 1 919 105 105 GLY H H 7.505 0.005 1 920 105 105 GLY HA2 H 3.709 0.005 2 921 105 105 GLY HA3 H 3.607 0.005 1 922 105 105 GLY CA C 47.053 0.05 1 923 105 105 GLY N N 108.921 0.05 1 924 106 106 ILE H H 7.119 0.005 1 925 106 106 ILE HA H 3.729 0.005 1 926 106 106 ILE HB H 1.511 0.005 1 927 106 106 ILE HG12 H 0.805 0.005 2 928 106 106 ILE HG13 H -0.398 0.005 1 929 106 106 ILE HG2 H 0.327 0.005 1 930 106 106 ILE HD1 H 0.208 0.005 1 931 106 106 ILE CA C 59.402 0.05 1 932 106 106 ILE CB C 35.437 0.05 1 933 106 106 ILE CG1 C 24.966 0.05 1 934 106 106 ILE CG2 C 16.716 0.05 1 935 106 106 ILE CD1 C 9.385 0.05 1 936 106 106 ILE N N 117.119 0.05 1 937 107 107 THR HA H 4.285 0.005 1 938 107 107 THR HB H 4.277 0.005 1 939 107 107 THR HG2 H 1.062 0.005 1 940 107 107 THR CA C 60.991 0.05 1 941 107 107 THR CB C 69.799 0.05 1 942 107 107 THR CG2 C 21.384 0.05 1 943 108 108 GLY H H 7.633 0.005 1 944 108 108 GLY HA2 H 4.185 0.005 2 945 108 108 GLY HA3 H 3.705 0.005 1 946 108 108 GLY CA C 44.987 0.05 1 947 108 108 GLY N N 110.872 0.05 1 948 109 109 ILE H H 7.735 0.005 1 949 109 109 ILE HA H 4.391 0.005 1 950 109 109 ILE HB H 1.646 0.005 1 951 109 109 ILE HG12 H 1.351 0.005 2 952 109 109 ILE HG13 H 0.965 0.005 1 953 109 109 ILE HG2 H 0.650 0.005 1 954 109 109 ILE HD1 H 0.395 0.005 1 955 109 109 ILE CA C 58.377 0.05 1 956 109 109 ILE CB C 39.976 0.05 1 957 109 109 ILE CG1 C 24.518 0.05 1 958 109 109 ILE CG2 C 18.451 0.05 1 959 109 109 ILE CD1 C 14.812 0.05 1 960 109 109 ILE N N 112.955 0.05 1 961 110 110 PRO HA H 5.134 0.005 1 962 110 110 PRO HB2 H 3.180 0.005 2 963 110 110 PRO HB3 H 1.843 0.005 1 964 110 110 PRO HG3 H 1.781 0.005 1 965 110 110 PRO CA C 61.464 0.05 1 966 110 110 PRO CB C 36.267 0.05 1 967 110 110 PRO CG C 23.753 0.05 1 968 111 111 ALA H H 8.723 0.005 1 969 111 111 ALA HA H 4.641 0.005 1 970 111 111 ALA HB H 1.568 0.005 1 971 111 111 ALA CA C 51.798 0.05 1 972 111 111 ALA CB C 22.743 0.05 1 973 111 111 ALA N N 122.173 0.05 1 974 112 112 LEU H H 9.376 0.005 1 975 112 112 LEU HA H 5.749 0.005 1 976 112 112 LEU HB2 H 1.053 0.005 2 977 112 112 LEU HB3 H 1.837 0.005 1 978 112 112 LEU HG H 1.186 0.005 1 979 112 112 LEU HD1 H 0.573 0.005 1 980 112 112 LEU HD2 H 0.827 0.005 1 981 112 112 LEU CA C 53.943 0.05 1 982 112 112 LEU CB C 44.871 0.05 1 983 112 112 LEU CG C 27.912 0.05 1 984 112 112 LEU CD1 C 23.294 0.05 2 985 112 112 LEU CD2 C 27.967 0.05 2 986 112 112 LEU N N 126.013 0.05 1 987 113 113 VAL H H 9.041 0.005 1 988 113 113 VAL HA H 4.415 0.005 1 989 113 113 VAL HB H 1.939 0.005 1 990 113 113 VAL HG1 H 0.408 0.005 1 991 113 113 VAL HG2 H 1.035 0.005 1 992 113 113 VAL CA C 61.503 0.05 1 993 113 113 VAL CB C 34.724 0.05 1 994 113 113 VAL CG1 C 20.655 0.05 2 995 113 113 VAL CG2 C 22.344 0.05 2 996 113 113 VAL N N 129.217 0.05 1 997 114 114 ILE H H 8.931 0.005 1 998 114 114 ILE HA H 4.587 0.005 1 999 114 114 ILE HB H 1.247 0.005 1 1000 114 114 ILE HG12 H 0.851 0.005 2 1001 114 114 ILE HG13 H -0.618 0.005 1 1002 114 114 ILE HG2 H -0.037 0.005 1 1003 114 114 ILE HD1 H -0.176 0.005 1 1004 114 114 ILE CA C 57.496 0.05 1 1005 114 114 ILE CB C 35.291 0.05 1 1006 114 114 ILE CG1 C 24.046 0.05 1 1007 114 114 ILE CG2 C 16.349 0.05 1 1008 114 114 ILE CD1 C 8.654 0.05 1 1009 114 114 ILE N N 127.341 0.05 1 1010 115 115 VAL H H 9.395 0.005 1 1011 115 115 VAL HA H 4.977 0.005 1 1012 115 115 VAL HB H 2.048 0.005 1 1013 115 115 VAL HG1 H 0.813 0.005 1 1014 115 115 VAL HG2 H 0.862 0.005 1 1015 115 115 VAL CA C 59.128 0.05 1 1016 115 115 VAL CB C 36.184 0.05 1 1017 115 115 VAL CG1 C 20.302 0.05 2 1018 115 115 VAL CG2 C 21.765 0.05 2 1019 115 115 VAL N N 123.619 0.05 1 1020 116 116 LYS H H 8.757 0.005 1 1021 116 116 LYS HA H 4.750 0.005 1 1022 116 116 LYS HB2 H 2.202 0.005 2 1023 116 116 LYS HB3 H 1.925 0.005 1 1024 116 116 LYS HG2 H 1.556 0.005 2 1025 116 116 LYS HG3 H 1.502 0.005 1 1026 116 116 LYS HD3 H 1.737 0.005 1 1027 116 116 LYS HE2 H 2.955 0.005 2 1028 116 116 LYS HE3 H 2.996 0.005 1 1029 116 116 LYS CA C 56.252 0.05 1 1030 116 116 LYS CB C 34.246 0.05 1 1031 116 116 LYS CG C 26.423 0.05 1 1032 116 116 LYS CD C 29.178 0.05 1 1033 116 116 LYS CE C 41.675 0.05 1 1034 116 116 LYS N N 120.342 0.05 1 1035 117 117 LYS H H 7.816 0.005 1 1036 117 117 LYS HA H 3.767 0.005 1 1037 117 117 LYS HB2 H 1.957 0.005 2 1038 117 117 LYS HB3 H 1.758 0.005 1 1039 117 117 LYS HG2 H 1.506 0.005 2 1040 117 117 LYS HG3 H 1.425 0.005 1 1041 117 117 LYS HD3 H 1.774 0.005 1 1042 117 117 LYS HE3 H 3.087 0.005 1 1043 117 117 LYS CA C 59.716 0.05 1 1044 117 117 LYS CB C 31.720 0.05 1 1045 117 117 LYS CG C 24.654 0.05 1 1046 117 117 LYS CD C 29.552 0.05 1 1047 117 117 LYS CE C 41.609 0.05 1 1048 117 117 LYS N N 120.924 0.05 1 1049 118 118 ASP H H 7.467 0.005 1 1050 118 118 ASP HA H 4.321 0.005 1 1051 118 118 ASP HB2 H 3.068 0.005 2 1052 118 118 ASP HB3 H 2.573 0.005 1 1053 118 118 ASP CA C 53.613 0.05 1 1054 118 118 ASP CB C 39.919 0.05 1 1055 118 118 ASP N N 113.398 0.05 1 1056 119 119 GLY H H 8.727 0.005 1 1057 119 119 GLY HA2 H 4.467 0.005 2 1058 119 119 GLY HA3 H 3.677 0.005 1 1059 119 119 GLY CA C 44.876 0.05 1 1060 119 119 GLY N N 109.597 0.05 1 1061 120 120 THR H H 8.269 0.005 1 1062 120 120 THR HA H 3.904 0.005 1 1063 120 120 THR HB H 3.904 0.005 1 1064 120 120 THR HG2 H 1.159 0.005 1 1065 120 120 THR CA C 64.691 0.05 1 1066 120 120 THR CB C 68.816 0.05 1 1067 120 120 THR CG2 C 20.799 0.05 1 1068 120 120 THR N N 119.672 0.05 1 1069 121 121 LEU H H 8.775 0.005 1 1070 121 121 LEU HA H 4.136 0.005 1 1071 121 121 LEU HB2 H 1.835 0.005 2 1072 121 121 LEU HB3 H 1.667 0.005 1 1073 121 121 LEU HG H 1.344 0.005 1 1074 121 121 LEU HD1 H 0.798 0.005 1 1075 121 121 LEU HD2 H 0.907 0.005 1 1076 121 121 LEU CA C 56.730 0.05 1 1077 121 121 LEU CB C 42.736 0.05 1 1078 121 121 LEU CG C 27.296 0.05 1 1079 121 121 LEU CD1 C 24.018 0.05 2 1080 121 121 LEU CD2 C 26.173 0.05 2 1081 121 121 LEU N N 129.303 0.05 1 1082 122 122 ILE H H 8.996 0.005 1 1083 122 122 ILE HA H 4.104 0.005 1 1084 122 122 ILE HB H 1.213 0.005 1 1085 122 122 ILE HG12 H 1.540 0.005 2 1086 122 122 ILE HG13 H 0.929 0.005 1 1087 122 122 ILE HG2 H 0.805 0.005 1 1088 122 122 ILE HD1 H 0.719 0.005 1 1089 122 122 ILE CA C 62.904 0.05 1 1090 122 122 ILE CB C 38.394 0.05 1 1091 122 122 ILE CG1 C 27.642 0.05 1 1092 122 122 ILE CG2 C 17.107 0.05 1 1093 122 122 ILE CD1 C 14.055 0.05 1 1094 122 122 ILE N N 126.490 0.05 1 1095 123 123 SER H H 7.883 0.005 1 1096 123 123 SER HA H 4.682 0.005 1 1097 123 123 SER HB2 H 3.915 0.005 2 1098 123 123 SER HB3 H 3.139 0.005 1 1099 123 123 SER CA C 56.933 0.05 1 1100 123 123 SER CB C 65.242 0.05 1 1101 123 123 SER N N 109.492 0.05 1 1102 124 124 MET H H 9.306 0.005 1 1103 124 124 MET HA H 4.802 0.005 1 1104 124 124 MET HB2 H 2.011 0.005 2 1105 124 124 MET HB3 H 2.228 0.005 1 1106 124 124 MET HG2 H 2.835 0.005 2 1107 124 124 MET HG3 H 2.552 0.005 1 1108 124 124 MET HE H 2.163 0.005 1 1109 124 124 MET CA C 54.851 0.05 1 1110 124 124 MET CB C 31.795 0.05 1 1111 124 124 MET CG C 32.196 0.05 1 1112 124 124 MET CE C 16.162 0.05 1 1113 124 124 MET N N 125.779 0.05 1 1114 125 125 ASN H H 8.668 0.005 1 1115 125 125 ASN HA H 5.281 0.005 1 1116 125 125 ASN HB2 H 3.087 0.005 2 1117 125 125 ASN HB3 H 2.522 0.005 1 1118 125 125 ASN HD21 H 7.069 0.005 2 1119 125 125 ASN HD22 H 7.855 0.005 2 1120 125 125 ASN CA C 51.599 0.05 1 1121 125 125 ASN CB C 38.458 0.05 1 1122 125 125 ASN N N 120.193 0.05 1 1123 125 125 ASN ND2 N 112.871 0.05 1 1124 126 126 GLY H H 7.797 0.005 1 1125 126 126 GLY HA2 H 4.071 0.005 2 1126 126 126 GLY HA3 H 3.605 0.005 1 1127 126 126 GLY CA C 48.235 0.05 1 1128 126 126 GLY N N 107.012 0.05 1 1129 127 127 ARG H H 8.532 0.005 1 1130 127 127 ARG HA H 3.910 0.005 1 1131 127 127 ARG HB2 H 1.753 0.005 2 1132 127 127 ARG HB3 H 1.249 0.005 1 1133 127 127 ARG HG2 H 0.474 0.005 2 1134 127 127 ARG HG3 H 0.533 0.005 1 1135 127 127 ARG HD3 H 2.702 0.005 1 1136 127 127 ARG CA C 59.246 0.05 1 1137 127 127 ARG CB C 29.783 0.05 1 1138 127 127 ARG CG C 25.314 0.05 1 1139 127 127 ARG CD C 42.867 0.05 1 1140 127 127 ARG N N 120.831 0.05 1 1141 128 128 GLY H H 7.772 0.005 1 1142 128 128 GLY HA2 H 3.924 0.005 2 1143 128 128 GLY HA3 H 3.857 0.005 1 1144 128 128 GLY CA C 46.893 0.05 1 1145 128 128 GLY N N 106.888 0.05 1 1146 129 129 GLU H H 8.182 0.005 1 1147 129 129 GLU HA H 4.050 0.005 1 1148 129 129 GLU HB2 H 2.385 0.005 2 1149 129 129 GLU HB3 H 2.029 0.005 1 1150 129 129 GLU HG2 H 2.577 0.005 2 1151 129 129 GLU HG3 H 2.294 0.005 1 1152 129 129 GLU CA C 59.847 0.05 1 1153 129 129 GLU CB C 29.415 0.05 1 1154 129 129 GLU CG C 37.212 0.05 1 1155 129 129 GLU N N 122.097 0.05 1 1156 130 130 VAL H H 8.694 0.005 1 1157 130 130 VAL HA H 3.627 0.005 1 1158 130 130 VAL HB H 2.490 0.005 1 1159 130 130 VAL HG1 H 0.874 0.005 1 1160 130 130 VAL HG2 H 1.313 0.005 1 1161 130 130 VAL CA C 66.988 0.05 1 1162 130 130 VAL CB C 31.900 0.05 1 1163 130 130 VAL CG1 C 21.578 0.05 2 1164 130 130 VAL CG2 C 24.918 0.05 2 1165 130 130 VAL N N 119.726 0.05 1 1166 131 131 GLN H H 8.431 0.005 1 1167 131 131 GLN HA H 3.985 0.005 1 1168 131 131 GLN HB2 H 2.417 0.005 2 1169 131 131 GLN HB3 H 2.232 0.005 1 1170 131 131 GLN HG2 H 2.639 0.005 2 1171 131 131 GLN HG3 H 2.500 0.005 1 1172 131 131 GLN CA C 59.851 0.05 1 1173 131 131 GLN CB C 28.784 0.05 1 1174 131 131 GLN CG C 34.754 0.05 1 1175 131 131 GLN N N 118.808 0.05 1 1176 132 132 SER H H 7.854 0.005 1 1177 132 132 SER HA H 4.408 0.005 1 1178 132 132 SER HB3 H 3.892 0.005 1 1179 132 132 SER CA C 60.679 0.05 1 1180 132 132 SER CB C 64.038 0.05 1 1181 132 132 SER N N 109.979 0.05 1 1182 133 133 LEU H H 8.360 0.005 1 1183 133 133 LEU HA H 4.487 0.005 1 1184 133 133 LEU HB2 H 1.631 0.005 2 1185 133 133 LEU HB3 H 1.027 0.005 1 1186 133 133 LEU HG H 1.590 0.005 1 1187 133 133 LEU HD1 H 0.693 0.005 1 1188 133 133 LEU HD2 H 0.623 0.005 1 1189 133 133 LEU CA C 54.887 0.05 1 1190 133 133 LEU CB C 44.817 0.05 1 1191 133 133 LEU CG C 26.482 0.05 1 1192 133 133 LEU CD1 C 22.479 0.05 2 1193 133 133 LEU CD2 C 25.522 0.05 2 1194 133 133 LEU N N 118.698 0.05 1 1195 134 134 GLY H H 8.593 0.005 1 1196 134 134 GLY HA2 H 4.234 0.005 2 1197 134 134 GLY HA3 H 3.636 0.005 1 1198 134 134 GLY CA C 44.954 0.05 1 1199 134 134 GLY N N 112.911 0.05 1 1200 135 135 PRO HA H 4.082 0.005 1 1201 135 135 PRO HB2 H 2.149 0.005 2 1202 135 135 PRO HB3 H 1.974 0.005 1 1203 135 135 PRO HG2 H 1.985 0.005 2 1204 135 135 PRO HG3 H 2.134 0.005 1 1205 135 135 PRO HD2 H 3.711 0.005 2 1206 135 135 PRO HD3 H 3.991 0.005 1 1207 135 135 PRO CA C 65.072 0.05 1 1208 135 135 PRO CB C 31.842 0.05 1 1209 135 135 PRO CG C 27.526 0.05 1 1210 135 135 PRO CD C 50.653 0.05 1 1211 136 136 ARG H H 7.372 0.005 1 1212 136 136 ARG HA H 3.993 0.005 1 1213 136 136 ARG HB2 H 1.906 0.005 2 1214 136 136 ARG HB3 H 1.792 0.005 1 1215 136 136 ARG HG3 H 1.641 0.005 1 1216 136 136 ARG HD3 H 3.155 0.005 1 1217 136 136 ARG CA C 57.940 0.05 1 1218 136 136 ARG CB C 28.873 0.05 1 1219 136 136 ARG CG C 27.923 0.05 1 1220 136 136 ARG CD C 43.008 0.05 1 1221 136 136 ARG N N 117.221 0.05 1 1222 137 137 ALA H H 7.977 0.005 1 1223 137 137 ALA HA H 3.297 0.005 1 1224 137 137 ALA HB H 0.587 0.005 1 1225 137 137 ALA CA C 54.266 0.05 1 1226 137 137 ALA CB C 17.601 0.05 1 1227 137 137 ALA N N 122.743 0.05 1 1228 138 138 PHE H H 6.594 0.005 1 1229 138 138 PHE HA H 3.412 0.005 1 1230 138 138 PHE HB2 H 2.697 0.005 2 1231 138 138 PHE HB3 H 2.426 0.005 1 1232 138 138 PHE HD1 H 6.788 0.005 3 1233 138 138 PHE HE1 H 7.077 0.005 3 1234 138 138 PHE HZ H 7.215 0.005 1 1235 138 138 PHE CA C 60.876 0.05 1 1236 138 138 PHE CB C 39.989 0.05 1 1237 138 138 PHE CE1 C 132.638 0.05 3 1238 138 138 PHE CZ C 129.425 0.05 1 1239 138 138 PHE N N 113.225 0.05 1 1240 139 139 GLN H H 6.994 0.005 1 1241 139 139 GLN HA H 3.663 0.005 1 1242 139 139 GLN HB2 H 2.350 0.005 2 1243 139 139 GLN HB3 H 1.964 0.005 1 1244 139 139 GLN HG3 H 2.359 0.005 1 1245 139 139 GLN HE21 H 6.813 0.005 2 1246 139 139 GLN HE22 H 7.375 0.005 2 1247 139 139 GLN CA C 58.134 0.05 1 1248 139 139 GLN CB C 27.627 0.05 1 1249 139 139 GLN CG C 33.736 0.05 1 1250 139 139 GLN N N 114.760 0.05 1 1251 139 139 GLN NE2 N 111.144 0.05 1 1252 140 140 ASN H H 6.664 0.005 1 1253 140 140 ASN HA H 4.297 0.005 1 1254 140 140 ASN HB3 H 2.602 0.005 1 1255 140 140 ASN HD21 H 6.761 0.005 2 1256 140 140 ASN HD22 H 7.422 0.005 2 1257 140 140 ASN CA C 55.090 0.05 1 1258 140 140 ASN CB C 37.213 0.05 1 1259 140 140 ASN N N 115.701 0.05 1 1260 140 140 ASN ND2 N 112.008 0.05 1 1261 141 141 TRP H H 7.326 0.005 1 1262 141 141 TRP HA H 4.417 0.005 1 1263 141 141 TRP HB2 H 3.000 0.005 2 1264 141 141 TRP HB3 H 2.826 0.005 1 1265 141 141 TRP HD1 H 6.980 0.005 1 1266 141 141 TRP HE1 H 11.049 0.005 1 1267 141 141 TRP HE3 H 7.066 0.005 1 1268 141 141 TRP HZ2 H 7.244 0.005 1 1269 141 141 TRP HZ3 H 6.279 0.005 1 1270 141 141 TRP HH2 H 6.606 0.005 1 1271 141 141 TRP CA C 57.380 0.05 1 1272 141 141 TRP CB C 28.675 0.05 1 1273 141 141 TRP CD1 C 125.031 0.05 1 1274 141 141 TRP CE3 C 119.848 0.05 1 1275 141 141 TRP CZ2 C 114.374 0.05 1 1276 141 141 TRP CZ3 C 120.468 0.05 1 1277 141 141 TRP CH2 C 123.127 0.05 1 1278 141 141 TRP N N 121.066 0.05 1 1279 141 141 TRP NE1 N 131.902 0.05 1 1280 142 142 ALA H H 7.772 0.005 1 1281 142 142 ALA HA H 3.925 0.005 1 1282 142 142 ALA HB H 0.884 0.005 1 1283 142 142 ALA CA C 52.776 0.05 1 1284 142 142 ALA CB C 18.420 0.05 1 1285 142 142 ALA N N 117.032 0.05 1 1286 143 143 ARG H H 7.267 0.005 1 1287 143 143 ARG HA H 4.135 0.005 1 1288 143 143 ARG HB3 H 1.821 0.005 1 1289 143 143 ARG HG2 H 1.651 0.005 2 1290 143 143 ARG HG3 H 1.570 0.005 1 1291 143 143 ARG HD3 H 3.122 0.005 1 1292 143 143 ARG CA C 56.611 0.05 1 1293 143 143 ARG CB C 30.030 0.05 1 1294 143 143 ARG CG C 27.248 0.05 1 1295 143 143 ARG CD C 43.370 0.05 1 1296 143 143 ARG N N 117.118 0.05 1 stop_ save_