data_18508 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the beta2 carbohydrate module of AMP-activated protein kinase bound to glucosyl-cyclodextrin ; _BMRB_accession_number 18508 _BMRB_flat_file_name bmr18508.str _Entry_type original _Submission_date 2012-06-08 _Accession_date 2012-06-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Structure of beta2 CBM in the ligand-bound state. The structure was calculated in the absence of the ligand (glucosyl-cyclodextrin). Haddock docking was used to determine the structure of the complex. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gooley Paul . . 2 Koay Ann . . 3 Stapleton David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 596 "13C chemical shifts" 395 "15N chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-24 update BMRB 'update entry citation' 2012-08-23 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18507 'beta2 carbohydrate module of AMP-activated protein kinase bound to glucosyl-cyclodextrin' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'AMP-activated protein kinase beta-subunit requires internal motion for optimal carbohydrate binding.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22339867 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bieri Michael . . 2 Mobbs Jesse I. . 3 Koay Ann . . 4 Louey Gavin . . 5 Mok Yee-Foong . . 6 Hatters Danny M. . 7 Park Jong-Tae . . 8 Park Kwan-Hwa . . 9 Neumann Dietbert . . 10 Stapleton David . . 11 Gooley Paul R. . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_name_full 'Biophysical journal' _Journal_volume 102 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 305 _Page_last 314 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'beta2 carbohydrate module of AMP-activated protein kinase bound to glucosyl-cyclodextrin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'beta2 carbohydrate module of AMP-activated protein kinase' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 11826.329 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; GAMGIRNSDSVKPTQQARPT VIRWSEGGKEVFISGSFNNW STKIPLIKSHNDFVAILDLP EGEHQYKFFVDGQWVHDPSE PVVTSQLGTINNLIHVKKSD FEVFD ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 ILE 6 ARG 7 ASN 8 SER 9 ASP 10 SER 11 VAL 12 LYS 13 PRO 14 THR 15 GLN 16 GLN 17 ALA 18 ARG 19 PRO 20 THR 21 VAL 22 ILE 23 ARG 24 TRP 25 SER 26 GLU 27 GLY 28 GLY 29 LYS 30 GLU 31 VAL 32 PHE 33 ILE 34 SER 35 GLY 36 SER 37 PHE 38 ASN 39 ASN 40 TRP 41 SER 42 THR 43 LYS 44 ILE 45 PRO 46 LEU 47 ILE 48 LYS 49 SER 50 HIS 51 ASN 52 ASP 53 PHE 54 VAL 55 ALA 56 ILE 57 LEU 58 ASP 59 LEU 60 PRO 61 GLU 62 GLY 63 GLU 64 HIS 65 GLN 66 TYR 67 LYS 68 PHE 69 PHE 70 VAL 71 ASP 72 GLY 73 GLN 74 TRP 75 VAL 76 HIS 77 ASP 78 PRO 79 SER 80 GLU 81 PRO 82 VAL 83 VAL 84 THR 85 SER 86 GLN 87 LEU 88 GLY 89 THR 90 ILE 91 ASN 92 ASN 93 LEU 94 ILE 95 HIS 96 VAL 97 LYS 98 LYS 99 SER 100 ASP 101 PHE 102 GLU 103 VAL 104 PHE 105 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 18507 entity 100.00 105 100.00 100.00 6.99e-70 PDB 2F15 "Glycogen-Binding Domain Of The Amp-Activated Protein Kinase Beta2 Subunit" 90.48 96 100.00 100.00 1.07e-61 PDB 2LU3 "Solution Nmr Structure Of The Apo-form Of The Beta2 Carbohydrate Module Of Amp-activated Protein Kinase" 100.00 105 100.00 100.00 6.99e-70 PDB 2LU4 "Solution Nmr Structure Of The Beta2 Carbohydrate Module Of Amp- Activated Protein Kinase Bound To Glucosyl-cyclodextrin" 100.00 105 100.00 100.00 6.99e-70 PDB 4RER "Crystal Structure Of The Phosphorylated Human Alpha1 Beta2 Gamma1 Holo-ampk Complex Bound To Amp And Cyclodextrin" 84.76 197 98.88 98.88 5.75e-57 PDB 4REW "Crystal Structure Of The Non-phosphorylated Human Alpha1 Beta2 Gamma1 Holo-ampk Complex" 84.76 197 100.00 100.00 1.00e-57 PDB 4Y0G "Beta2 Carbohydrate Binding Module (cbm) Of Amp-activated Protein Kinase (ampk)" 80.95 90 97.65 97.65 7.40e-53 PDB 4YEE "Beta2 Carbohydrate Binding Module (cbm) Of Amp-activated Protein Kinase (ampk) In Complex With Glucosyl-beta-cyclodextrin" 80.95 90 97.65 97.65 7.40e-53 DBJ BAE90075 "unnamed protein product [Macaca fascicularis]" 54.29 190 100.00 100.00 2.22e-32 DBJ BAF85509 "unnamed protein product [Homo sapiens]" 92.38 272 100.00 100.00 1.04e-62 EMBL CAA12030 "AMP-activated protein kinase beta 2 subunit [Homo sapiens]" 92.38 272 100.00 100.00 1.04e-62 EMBL CAH72644 "protein kinase, AMP-activated, beta 2 non-catalytic subunit [Homo sapiens]" 92.38 272 100.00 100.00 1.04e-62 EMBL CAH90491 "hypothetical protein [Pongo abelii]" 54.29 190 100.00 100.00 3.20e-32 GB AAF01293 "AMP-activated protein kinase beta-2 regulatory subunit [Rattus norvegicus]" 92.38 271 100.00 100.00 1.49e-62 GB AAH53610 "Protein kinase, AMP-activated, beta 2 non-catalytic subunit [Homo sapiens]" 92.38 272 100.00 100.00 1.04e-62 GB AAH60228 "Protein kinase, AMP-activated, beta 2 non-catalytic subunit [Mus musculus]" 92.38 271 98.97 98.97 7.33e-62 GB AAH78821 "Prkab2 protein [Rattus norvegicus]" 92.38 179 100.00 100.00 3.77e-63 GB AAM74153 "AMPK beta-2 subunit [Homo sapiens]" 92.38 272 100.00 100.00 1.04e-62 REF NP_001075383 "5'-AMP-activated protein kinase subunit beta-2 [Equus caballus]" 92.38 272 100.00 100.00 1.14e-62 REF NP_001125257 "5'-AMP-activated protein kinase subunit beta-2 [Pongo abelii]" 54.29 190 100.00 100.00 3.20e-32 REF NP_001179257 "5'-AMP-activated protein kinase subunit beta-2 [Bos taurus]" 92.38 272 100.00 100.00 1.16e-62 REF NP_001230612 "5'-AMP-activated protein kinase subunit beta-2 [Sus scrofa]" 92.38 272 100.00 100.00 9.87e-63 REF NP_005390 "5'-AMP-activated protein kinase subunit beta-2 [Homo sapiens]" 92.38 272 100.00 100.00 1.04e-62 SP O43741 "RecName: Full=5'-AMP-activated protein kinase subunit beta-2; Short=AMPK subunit beta-2" 92.38 272 100.00 100.00 1.04e-62 SP Q6PAM0 "RecName: Full=5'-AMP-activated protein kinase subunit beta-2; Short=AMPK subunit beta-2" 92.38 271 98.97 98.97 7.33e-62 SP Q9QZH4 "RecName: Full=5'-AMP-activated protein kinase subunit beta-2; Short=AMPK subunit beta-2" 92.38 271 100.00 100.00 1.49e-62 TPG DAA31622 "TPA: AMP-activated protein kinase beta 2 non-catalytic subunit-like [Bos taurus]" 92.38 272 100.00 100.00 1.16e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity Rat 10116 Eukaryota Metazoa Rattus norvegicus 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 _Details $entity 'recombinant technology' . Escherichia coli BL21(DE3) pProEXHTc 'N-terminal His-tag followed by TEV protease cleavage site. First 8 residues (GAMGIRNS) are non-natural.' 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 $entity 0.7 mM '[U-98% 15N]' 'sodium phosphate' 50 mM 'natural abundance' glucosyl-cyclodextrin 2.5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.7 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 50 mM 'natural abundance' glucosyl-cyclodextrin 2.5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.7 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' glucosyl-cyclodextrin 2.5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.7 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 50 mM 'natural abundance' glucosyl-cyclodextrin 2.5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement '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' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_4 save_ save_2D_1H-1H_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_4 save_ save_3D_HNHA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_HACAHB-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HACAHB-COSY' _Sample_label $sample_4 save_ save_2D_1H-15N_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D13C,15N-filtered,edited_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D13C,15N-filtered,edited NOESY' _Sample_label $sample_4 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' 0.05 . M pH 6.9 . 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 protons' ppm 0.00 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_2 $sample_4 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'beta2 carbohydrate module of AMP-activated protein kinase' _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 GLY C C 181.637 0.000 1 2 2 2 ALA H H 7.160 0.000 1 3 2 2 ALA HA H 4.355 0.011 1 4 2 2 ALA HB H 1.386 0.008 1 5 2 2 ALA C C 177.706 0.041 1 6 2 2 ALA CA C 52.606 0.069 1 7 2 2 ALA CB C 19.392 0.051 1 8 2 2 ALA N N 116.886 0.018 1 9 3 3 MET H H 8.525 0.003 1 10 3 3 MET HA H 4.477 0.010 1 11 3 3 MET HB2 H 2.052 0.010 2 12 3 3 MET HB3 H 2.102 0.000 2 13 3 3 MET HG2 H 2.589 0.016 2 14 3 3 MET HG3 H 2.622 0.015 2 15 3 3 MET C C 176.670 0.008 1 16 3 3 MET CA C 55.587 0.033 1 17 3 3 MET CB C 32.898 0.025 1 18 3 3 MET CG C 31.897 0.138 1 19 3 3 MET N N 119.671 0.022 1 20 4 4 GLY H H 8.395 0.003 1 21 4 4 GLY HA2 H 3.931 0.000 2 22 4 4 GLY C C 173.834 0.023 1 23 4 4 GLY CA C 45.322 0.025 1 24 4 4 GLY N N 110.196 0.042 1 25 5 5 ILE H H 7.986 0.005 1 26 5 5 ILE HA H 4.185 0.020 1 27 5 5 ILE HB H 1.850 0.004 1 28 5 5 ILE HG12 H 1.178 0.006 2 29 5 5 ILE HG13 H 1.443 0.010 2 30 5 5 ILE HG2 H 0.906 0.002 1 31 5 5 ILE HD1 H 0.853 0.007 1 32 5 5 ILE C C 176.241 0.025 1 33 5 5 ILE CA C 61.105 0.083 1 34 5 5 ILE CB C 38.877 0.104 1 35 5 5 ILE CG1 C 27.246 0.031 1 36 5 5 ILE CG2 C 17.554 0.055 1 37 5 5 ILE CD1 C 12.863 0.058 1 38 5 5 ILE N N 120.204 0.042 1 39 6 6 ARG H H 8.464 0.005 1 40 6 6 ARG HA H 4.371 0.005 1 41 6 6 ARG HB2 H 1.751 0.010 2 42 6 6 ARG HB3 H 1.835 0.007 2 43 6 6 ARG HG2 H 1.617 0.005 2 44 6 6 ARG HD2 H 3.183 0.005 2 45 6 6 ARG C C 175.963 0.000 1 46 6 6 ARG CA C 55.901 0.018 1 47 6 6 ARG CB C 30.913 0.075 1 48 6 6 ARG CG C 27.124 0.000 1 49 6 6 ARG CD C 43.351 0.000 1 50 6 6 ARG N N 125.289 0.039 1 51 7 7 ASN H H 8.552 0.008 1 52 7 7 ASN HA H 4.702 0.008 1 53 7 7 ASN HB2 H 2.815 0.013 2 54 7 7 ASN HB3 H 2.815 0.013 2 55 7 7 ASN CA C 53.489 0.029 1 56 7 7 ASN CB C 38.921 0.073 1 57 7 7 ASN N N 120.955 0.076 1 58 8 8 SER H H 8.369 0.007 1 59 8 8 SER HA H 4.418 0.014 1 60 8 8 SER HB2 H 3.831 0.016 2 61 8 8 SER HB3 H 3.920 0.005 2 62 8 8 SER C C 174.411 0.000 1 63 8 8 SER CA C 58.729 0.088 1 64 8 8 SER CB C 63.748 0.065 1 65 8 8 SER N N 116.049 0.102 1 66 9 9 ASP H H 8.336 0.005 1 67 9 9 ASP HA H 4.631 0.013 1 68 9 9 ASP HB2 H 2.680 0.010 2 69 9 9 ASP HB3 H 2.680 0.010 2 70 9 9 ASP C C 176.309 0.002 1 71 9 9 ASP CA C 54.633 0.103 1 72 9 9 ASP CB C 41.099 0.008 1 73 9 9 ASP N N 122.115 0.025 1 74 10 10 SER H H 8.140 0.011 1 75 10 10 SER HA H 4.427 0.004 1 76 10 10 SER HB2 H 3.848 0.006 2 77 10 10 SER HB3 H 3.848 0.006 2 78 10 10 SER C C 174.344 0.000 1 79 10 10 SER CA C 58.568 0.089 1 80 10 10 SER CB C 63.894 0.026 1 81 10 10 SER N N 115.473 0.065 1 82 11 11 VAL H H 8.044 0.014 1 83 11 11 VAL HA H 4.111 0.008 1 84 11 11 VAL HB H 2.062 0.010 1 85 11 11 VAL HG1 H 0.909 0.005 2 86 11 11 VAL C C 175.840 0.008 1 87 11 11 VAL CA C 62.225 0.070 1 88 11 11 VAL CB C 32.578 0.066 1 89 11 11 VAL CG1 C 20.868 0.014 2 90 11 11 VAL N N 121.765 0.126 1 91 12 12 LYS H H 8.357 0.009 1 92 12 12 LYS HB2 H 1.806 0.000 2 93 12 12 LYS HG3 H 1.458 0.000 2 94 12 12 LYS HD3 H 1.703 0.000 2 95 12 12 LYS CA C 54.152 0.000 1 96 12 12 LYS CB C 32.576 0.000 1 97 12 12 LYS N N 126.665 0.118 1 98 13 13 PRO HA H 4.487 0.005 1 99 13 13 PRO HB2 H 1.915 0.006 2 100 13 13 PRO HB3 H 2.300 0.006 2 101 13 13 PRO HG2 H 2.011 0.002 2 102 13 13 PRO HG3 H 2.011 0.002 2 103 13 13 PRO HD2 H 3.652 0.005 2 104 13 13 PRO HD3 H 3.843 0.007 2 105 13 13 PRO C C 177.048 0.011 1 106 13 13 PRO CA C 63.143 0.012 1 107 13 13 PRO CB C 32.185 0.045 1 108 13 13 PRO CG C 27.421 0.024 1 109 13 13 PRO CD C 50.750 0.040 1 110 14 14 THR H H 8.235 0.003 1 111 14 14 THR HA H 4.280 0.010 1 112 14 14 THR HB H 4.184 0.006 1 113 14 14 THR HG2 H 1.210 0.006 . 114 14 14 THR C C 174.490 0.015 1 115 14 14 THR CA C 62.033 0.085 1 116 14 14 THR CB C 69.818 0.071 1 117 14 14 THR CG2 C 21.702 0.200 1 118 14 14 THR N N 114.592 0.040 1 119 15 15 GLN H H 8.382 0.005 1 120 15 15 GLN HA H 4.370 0.005 1 121 15 15 GLN HB2 H 1.959 0.006 2 122 15 15 GLN HB3 H 2.063 0.008 2 123 15 15 GLN HG2 H 2.315 0.007 2 124 15 15 GLN HG3 H 2.315 0.007 2 125 15 15 GLN HE21 H 6.879 0.004 2 126 15 15 GLN HE22 H 7.555 0.001 2 127 15 15 GLN C C 175.455 0.010 1 128 15 15 GLN CA C 55.624 0.079 1 129 15 15 GLN CB C 29.713 0.027 1 130 15 15 GLN CG C 33.785 0.035 1 131 15 15 GLN N N 122.606 0.036 1 132 15 15 GLN NE2 N 112.194 0.260 1 133 16 16 GLN H H 8.454 0.004 1 134 16 16 GLN HA H 4.287 0.006 1 135 16 16 GLN HB2 H 1.893 0.009 2 136 16 16 GLN HB3 H 2.005 0.008 2 137 16 16 GLN HG2 H 2.302 0.007 2 138 16 16 GLN HG3 H 2.302 0.007 2 139 16 16 GLN C C 175.106 0.018 1 140 16 16 GLN CA C 55.628 0.077 1 141 16 16 GLN CB C 29.783 0.050 1 142 16 16 GLN CG C 33.708 0.007 1 143 16 16 GLN N N 122.140 0.024 1 144 17 17 ALA H H 8.330 0.004 1 145 17 17 ALA HA H 4.323 0.008 1 146 17 17 ALA HB H 1.170 0.008 1 147 17 17 ALA C C 176.727 0.008 1 148 17 17 ALA CA C 51.835 0.078 1 149 17 17 ALA CB C 19.883 0.048 1 150 17 17 ALA N N 125.456 0.029 1 151 18 18 ARG H H 8.547 0.007 1 152 18 18 ARG HA H 4.648 0.004 1 153 18 18 ARG HB2 H 1.637 0.013 2 154 18 18 ARG HB3 H 1.775 0.008 2 155 18 18 ARG HG2 H 1.837 0.000 2 156 18 18 ARG HG3 H 1.608 0.010 2 157 18 18 ARG HD2 H 3.116 0.008 2 158 18 18 ARG HD3 H 3.177 0.008 2 159 18 18 ARG C C 174.137 0.000 1 160 18 18 ARG CA C 53.331 0.029 1 161 18 18 ARG CB C 30.829 0.038 1 162 18 18 ARG CG C 26.870 0.120 1 163 18 18 ARG CD C 43.264 0.058 1 164 18 18 ARG N N 122.051 0.027 1 165 19 19 PRO HA H 4.612 0.016 1 166 19 19 PRO HB2 H 2.076 0.009 2 167 19 19 PRO HB3 H 1.644 0.009 2 168 19 19 PRO HG2 H 1.914 0.007 2 169 19 19 PRO HD2 H 3.579 0.007 2 170 19 19 PRO HD3 H 3.760 0.008 2 171 19 19 PRO C C 176.168 0.015 1 172 19 19 PRO CA C 63.182 0.017 1 173 19 19 PRO CB C 32.172 0.081 1 174 19 19 PRO CG C 27.123 0.027 1 175 19 19 PRO CD C 50.857 0.027 1 176 20 20 THR H H 9.060 0.003 1 177 20 20 THR HA H 4.236 0.011 1 178 20 20 THR HB H 3.728 0.008 1 179 20 20 THR HG2 H 0.963 0.012 1 180 20 20 THR C C 172.353 0.018 1 181 20 20 THR CA C 63.190 0.065 1 182 20 20 THR CB C 71.081 0.077 1 183 20 20 THR CG2 C 20.879 0.064 1 184 20 20 THR N N 121.618 0.015 1 185 21 21 VAL H H 8.549 0.004 1 186 21 21 VAL HA H 4.594 0.013 1 187 21 21 VAL HB H 1.918 0.008 1 188 21 21 VAL HG1 H 0.770 0.006 2 189 21 21 VAL HG2 H 0.822 0.002 2 190 21 21 VAL C C 175.430 0.008 1 191 21 21 VAL CA C 61.641 0.098 1 192 21 21 VAL CB C 32.330 0.045 1 193 21 21 VAL CG1 C 21.181 0.044 2 194 21 21 VAL CG2 C 21.242 0.001 2 195 21 21 VAL N N 127.181 0.026 1 196 22 22 ILE H H 8.901 0.005 1 197 22 22 ILE HA H 4.301 0.008 1 198 22 22 ILE HB H 1.456 0.008 1 199 22 22 ILE HG12 H 1.002 0.013 2 200 22 22 ILE HG13 H 0.863 0.007 2 201 22 22 ILE HG2 H 0.934 0.006 1 202 22 22 ILE HD1 H 0.007 0.004 1 203 22 22 ILE C C 173.845 0.009 1 204 22 22 ILE CA C 59.654 0.333 1 205 22 22 ILE CB C 39.797 0.046 1 206 22 22 ILE CG1 C 27.202 0.052 1 207 22 22 ILE CG2 C 18.254 0.081 1 208 22 22 ILE CD1 C 11.004 0.011 1 209 22 22 ILE N N 130.361 0.018 1 210 23 23 ARG H H 8.679 0.004 1 211 23 23 ARG HA H 5.490 0.006 1 212 23 23 ARG HB2 H 1.699 0.007 2 213 23 23 ARG HB3 H 1.599 0.013 2 214 23 23 ARG HG2 H 1.407 0.009 2 215 23 23 ARG HG3 H 1.489 0.010 2 216 23 23 ARG HD2 H 3.038 0.007 2 217 23 23 ARG HD3 H 3.038 0.007 2 218 23 23 ARG C C 174.214 0.013 1 219 23 23 ARG CA C 54.176 0.077 1 220 23 23 ARG CB C 34.569 0.043 1 221 23 23 ARG CG C 27.523 0.029 1 222 23 23 ARG CD C 43.364 0.067 1 223 23 23 ARG N N 125.867 0.059 1 224 24 24 TRP H H 9.130 0.002 1 225 24 24 TRP HA H 4.817 0.009 1 226 24 24 TRP HB2 H 2.858 0.017 2 227 24 24 TRP HB3 H 2.597 0.008 2 228 24 24 TRP HD1 H 6.779 0.000 1 229 24 24 TRP HE1 H 10.147 0.001 1 230 24 24 TRP HE3 H 6.017 0.001 1 231 24 24 TRP HZ2 H 7.267 0.007 1 232 24 24 TRP HZ3 H 6.413 0.002 1 233 24 24 TRP HH2 H 6.983 0.003 1 234 24 24 TRP C C 177.268 0.008 1 235 24 24 TRP CA C 55.975 0.072 1 236 24 24 TRP CB C 32.275 0.113 1 237 24 24 TRP N N 123.202 0.024 1 238 24 24 TRP NE1 N 129.242 0.014 1 239 25 25 SER H H 8.828 0.004 1 240 25 25 SER HA H 4.844 0.007 1 241 25 25 SER HB2 H 3.628 0.004 2 242 25 25 SER HB3 H 3.739 0.002 2 243 25 25 SER CA C 58.551 0.069 1 244 25 25 SER CB C 64.237 0.054 1 245 25 25 SER N N 123.632 0.017 1 246 26 26 GLU HA H 4.157 0.005 1 247 26 26 GLU HB2 H 2.073 0.004 2 248 26 26 GLU HB3 H 0.971 0.009 2 249 26 26 GLU HG2 H 1.400 0.005 2 250 26 26 GLU HG3 H 1.645 0.006 2 251 26 26 GLU C C 175.937 0.000 1 252 26 26 GLU CA C 55.392 0.089 1 253 26 26 GLU CB C 29.303 0.059 1 254 26 26 GLU CG C 35.060 0.053 1 255 27 27 GLY H H 8.425 0.002 1 256 27 27 GLY HA2 H 4.290 0.008 2 257 27 27 GLY HA3 H 3.966 0.008 2 258 27 27 GLY C C 173.366 0.026 1 259 27 27 GLY CA C 44.659 0.116 1 260 27 27 GLY N N 109.252 0.023 1 261 28 28 GLY H H 7.939 0.003 1 262 28 28 GLY HA2 H 4.083 0.013 2 263 28 28 GLY HA3 H 3.761 0.011 2 264 28 28 GLY C C 172.508 0.008 1 265 28 28 GLY CA C 43.733 0.108 1 266 28 28 GLY N N 106.555 0.079 1 267 29 29 LYS H H 10.041 0.004 1 268 29 29 LYS HA H 4.640 0.010 1 269 29 29 LYS HB2 H 1.943 0.006 2 270 29 29 LYS HB3 H 1.943 0.006 2 271 29 29 LYS HG2 H 1.432 0.014 2 272 29 29 LYS HG3 H 1.517 0.005 2 273 29 29 LYS HD2 H 1.686 0.009 2 274 29 29 LYS HE2 H 2.980 0.004 2 275 29 29 LYS HE3 H 2.980 0.004 2 276 29 29 LYS C C 177.163 0.007 1 277 29 29 LYS CA C 58.066 0.058 1 278 29 29 LYS CB C 33.892 0.026 1 279 29 29 LYS CG C 25.293 0.102 1 280 29 29 LYS CD C 29.112 0.030 1 281 29 29 LYS CE C 41.927 0.116 1 282 29 29 LYS N N 120.690 0.009 1 283 30 30 GLU H H 8.921 0.002 1 284 30 30 GLU HA H 4.217 0.007 1 285 30 30 GLU HB2 H 1.971 0.010 2 286 30 30 GLU HB3 H 2.004 0.008 2 287 30 30 GLU HG2 H 2.141 0.016 2 288 30 30 GLU HG3 H 2.141 0.016 2 289 30 30 GLU C C 173.549 0.014 1 290 30 30 GLU CA C 56.010 0.044 1 291 30 30 GLU CB C 32.345 0.069 1 292 30 30 GLU CG C 36.914 0.000 1 293 30 30 GLU N N 121.716 0.008 1 294 31 31 VAL H H 7.643 0.003 1 295 31 31 VAL HA H 4.465 0.011 1 296 31 31 VAL HB H 0.865 0.008 1 297 31 31 VAL HG1 H 0.367 0.006 2 298 31 31 VAL HG2 H -0.385 0.010 2 299 31 31 VAL C C 173.517 0.003 1 300 31 31 VAL CA C 61.509 0.121 1 301 31 31 VAL CB C 35.184 0.028 1 302 31 31 VAL CG1 C 22.178 0.017 2 303 31 31 VAL CG2 C 19.591 0.023 2 304 31 31 VAL N N 124.290 0.027 1 305 32 32 PHE H H 8.907 0.004 1 306 32 32 PHE HA H 5.579 0.012 1 307 32 32 PHE HB2 H 2.827 0.012 2 308 32 32 PHE HB3 H 2.827 0.012 2 309 32 32 PHE HD1 H 7.042 0.010 3 310 32 32 PHE HD2 H 7.042 0.010 3 311 32 32 PHE HE1 H 7.376 0.005 3 312 32 32 PHE HE2 H 7.376 0.005 3 313 32 32 PHE C C 174.810 0.062 1 314 32 32 PHE CA C 55.239 0.030 1 315 32 32 PHE CB C 44.416 0.039 1 316 32 32 PHE N N 124.288 0.046 1 317 33 33 ILE H H 9.335 0.005 1 318 33 33 ILE HA H 5.442 0.006 1 319 33 33 ILE HB H 1.691 0.010 1 320 33 33 ILE HG12 H 1.406 0.010 2 321 33 33 ILE HG13 H 1.023 0.007 2 322 33 33 ILE HG2 H 0.817 0.010 1 323 33 33 ILE HD1 H 0.448 0.004 1 324 33 33 ILE C C 173.651 0.004 1 325 33 33 ILE CA C 59.494 0.250 1 326 33 33 ILE CB C 43.358 0.037 1 327 33 33 ILE CG1 C 28.526 0.045 1 328 33 33 ILE CG2 C 17.121 0.003 1 329 33 33 ILE CD1 C 15.121 0.057 1 330 33 33 ILE N N 116.983 0.035 1 331 34 34 SER H H 8.524 0.003 1 332 34 34 SER HA H 4.461 0.005 1 333 34 34 SER HB2 H 3.962 0.004 2 334 34 34 SER HB3 H 3.892 0.016 2 335 34 34 SER C C 170.874 0.001 1 336 34 34 SER CA C 57.403 0.094 1 337 34 34 SER CB C 66.630 0.083 1 338 34 34 SER N N 117.312 0.061 1 339 35 35 GLY H H 7.079 0.007 1 340 35 35 GLY HA2 H 3.446 0.016 2 341 35 35 GLY HA3 H 1.525 0.010 2 342 35 35 GLY C C 171.975 0.010 1 343 35 35 GLY CA C 45.359 0.081 1 344 35 35 GLY N N 107.585 0.050 1 345 36 36 SER H H 8.875 0.004 1 346 36 36 SER HA H 3.499 0.011 1 347 36 36 SER HB2 H 4.332 0.009 2 348 36 36 SER HB3 H 3.908 0.007 2 349 36 36 SER C C 177.350 0.000 1 350 36 36 SER CA C 60.910 0.069 1 351 36 36 SER CB C 62.439 0.046 1 352 36 36 SER N N 114.672 0.022 1 353 37 37 PHE H H 6.555 0.005 1 354 37 37 PHE HA H 4.476 0.008 1 355 37 37 PHE HB2 H 2.975 0.010 2 356 37 37 PHE HB3 H 2.522 0.012 2 357 37 37 PHE HD1 H 6.776 0.009 3 358 37 37 PHE HD2 H 6.776 0.009 3 359 37 37 PHE HE1 H 6.894 0.004 3 360 37 37 PHE HE2 H 6.894 0.004 3 361 37 37 PHE HZ H 6.631 0.001 1 362 37 37 PHE C C 175.122 0.011 1 363 37 37 PHE CA C 56.991 0.039 1 364 37 37 PHE CB C 38.121 0.048 1 365 37 37 PHE N N 118.700 0.035 1 366 38 38 ASN H H 6.515 0.005 1 367 38 38 ASN HA H 4.989 0.010 1 368 38 38 ASN HB2 H 2.567 0.011 2 369 38 38 ASN HB3 H 3.171 0.008 2 370 38 38 ASN HD21 H 6.089 0.002 2 371 38 38 ASN HD22 H 7.457 0.003 2 372 38 38 ASN C C 176.279 0.025 1 373 38 38 ASN CA C 51.275 0.119 1 374 38 38 ASN CB C 37.258 0.017 1 375 38 38 ASN N N 120.200 0.018 1 376 38 38 ASN ND2 N 104.601 0.039 1 377 39 39 ASN H H 7.890 0.004 1 378 39 39 ASN HA H 4.354 0.006 1 379 39 39 ASN HB2 H 2.782 0.005 2 380 39 39 ASN HB3 H 3.141 0.009 2 381 39 39 ASN HD21 H 6.879 0.004 2 382 39 39 ASN HD22 H 7.564 0.007 2 383 39 39 ASN C C 173.003 0.011 1 384 39 39 ASN CA C 54.843 0.119 1 385 39 39 ASN CB C 37.196 0.066 1 386 39 39 ASN N N 117.638 0.029 1 387 39 39 ASN ND2 N 112.493 0.022 1 388 40 40 TRP H H 8.359 0.002 1 389 40 40 TRP HA H 4.188 0.007 1 390 40 40 TRP HB2 H 3.187 0.005 2 391 40 40 TRP HB3 H 3.463 0.004 2 392 40 40 TRP HD1 H 6.928 0.011 1 393 40 40 TRP HE1 H 10.051 0.002 1 394 40 40 TRP HE3 H 7.149 0.004 1 395 40 40 TRP HZ2 H 7.104 0.009 1 396 40 40 TRP HZ3 H 6.556 0.002 1 397 40 40 TRP HH2 H 6.638 0.003 1 398 40 40 TRP C C 177.846 0.000 1 399 40 40 TRP CA C 57.367 0.096 1 400 40 40 TRP CB C 24.803 0.052 1 401 40 40 TRP N N 114.019 0.025 1 402 40 40 TRP NE1 N 128.709 0.019 1 403 41 41 SER H H 7.723 0.003 1 404 41 41 SER HA H 4.101 0.007 1 405 41 41 SER HB2 H 3.962 0.005 2 406 41 41 SER HB3 H 3.962 0.005 2 407 41 41 SER C C 174.912 0.000 1 408 41 41 SER CA C 61.121 0.046 1 409 41 41 SER CB C 64.278 0.116 1 410 41 41 SER N N 114.771 0.189 1 411 42 42 THR H H 7.033 0.004 1 412 42 42 THR HA H 4.619 0.003 1 413 42 42 THR HB H 4.079 0.002 1 414 42 42 THR HG2 H 1.070 0.003 1 415 42 42 THR C C 173.710 0.000 1 416 42 42 THR CA C 59.875 0.192 1 417 42 42 THR CB C 71.080 0.034 1 418 42 42 THR CG2 C 20.453 0.037 1 419 42 42 THR N N 110.598 0.022 1 420 43 43 LYS HA H 4.798 0.009 1 421 43 43 LYS HB2 H 1.454 0.014 2 422 43 43 LYS HB3 H 1.242 0.012 2 423 43 43 LYS HG2 H 0.943 0.007 2 424 43 43 LYS HG3 H 1.354 0.009 2 425 43 43 LYS HD2 H 0.596 0.008 2 426 43 43 LYS HD3 H 0.678 0.006 2 427 43 43 LYS HE2 H 2.041 0.006 2 428 43 43 LYS HE3 H 1.367 0.006 2 429 43 43 LYS CA C 55.182 0.073 1 430 43 43 LYS CB C 33.180 0.064 1 431 43 43 LYS CG C 24.748 0.079 1 432 43 43 LYS CD C 29.098 0.028 1 433 43 43 LYS CE C 40.450 0.046 1 434 44 44 ILE H H 9.723 0.007 1 435 44 44 ILE HA H 4.665 0.002 1 436 44 44 ILE HB H 1.938 0.006 1 437 44 44 ILE HG12 H 1.600 0.001 2 438 44 44 ILE HG2 H 1.156 0.004 1 439 44 44 ILE HD1 H 0.944 0.003 1 440 44 44 ILE CA C 58.649 0.070 1 441 44 44 ILE CB C 40.546 0.034 1 442 44 44 ILE CG2 C 16.089 0.007 1 443 44 44 ILE CD1 C 14.426 0.012 1 444 44 44 ILE N N 128.159 0.067 1 445 45 45 PRO HA H 4.326 0.010 1 446 45 45 PRO HB2 H 2.076 0.012 2 447 45 45 PRO HB3 H 1.802 0.006 2 448 45 45 PRO HG2 H 2.174 0.006 2 449 45 45 PRO HG3 H 2.261 0.004 2 450 45 45 PRO HD2 H 4.124 0.021 2 451 45 45 PRO HD3 H 4.004 0.007 2 452 45 45 PRO C C 176.008 0.000 1 453 45 45 PRO CA C 63.150 0.058 1 454 45 45 PRO CB C 32.071 0.021 1 455 45 45 PRO CG C 27.227 0.072 1 456 45 45 PRO CD C 51.230 0.073 1 457 46 46 LEU H H 8.210 0.004 1 458 46 46 LEU HA H 4.524 0.005 1 459 46 46 LEU HB2 H 1.821 0.011 2 460 46 46 LEU HB3 H 1.249 0.013 2 461 46 46 LEU HG H 1.684 0.004 1 462 46 46 LEU HD1 H 0.896 0.008 1 463 46 46 LEU HD2 H 0.844 0.009 1 464 46 46 LEU CA C 55.779 0.081 1 465 46 46 LEU CB C 42.887 0.054 1 466 46 46 LEU CG C 31.482 0.070 1 467 46 46 LEU CD1 C 25.301 0.078 2 468 46 46 LEU CD2 C 25.814 0.099 2 469 46 46 LEU N N 122.618 0.034 1 470 47 47 ILE H H 8.719 0.005 1 471 47 47 ILE HA H 4.386 0.013 1 472 47 47 ILE HB H 1.858 0.008 1 473 47 47 ILE HG12 H 1.327 0.014 2 474 47 47 ILE HG13 H 1.450 0.008 2 475 47 47 ILE HG2 H 0.906 0.005 1 476 47 47 ILE HD1 H 0.818 0.005 1 477 47 47 ILE C C 175.817 0.013 1 478 47 47 ILE CA C 59.462 0.239 1 479 47 47 ILE CB C 39.566 0.065 1 480 47 47 ILE CG1 C 27.486 0.087 1 481 47 47 ILE CG2 C 18.067 0.021 1 482 47 47 ILE CD1 C 12.620 0.020 1 483 47 47 ILE N N 119.997 0.032 1 484 48 48 LYS H H 8.656 0.003 1 485 48 48 LYS HA H 3.938 0.016 1 486 48 48 LYS HB2 H 1.586 0.009 2 487 48 48 LYS HB3 H 1.264 0.006 2 488 48 48 LYS HG2 H 0.612 0.007 2 489 48 48 LYS HG3 H 0.966 0.003 2 490 48 48 LYS HD2 H 0.958 0.004 2 491 48 48 LYS HD3 H 1.275 0.003 2 492 48 48 LYS HE2 H 2.829 0.010 2 493 48 48 LYS HE3 H 2.747 0.011 2 494 48 48 LYS C C 176.291 0.012 1 495 48 48 LYS CA C 56.688 0.092 1 496 48 48 LYS CB C 32.749 0.076 1 497 48 48 LYS CG C 24.578 0.260 1 498 48 48 LYS CD C 28.685 0.060 1 499 48 48 LYS CE C 41.888 0.085 1 500 48 48 LYS N N 127.735 0.024 1 501 49 49 SER H H 8.629 0.004 1 502 49 49 SER HA H 4.395 0.002 1 503 49 49 SER HB2 H 3.510 0.001 2 504 49 49 SER HB3 H 3.510 0.001 2 505 49 49 SER C C 173.923 0.000 1 506 49 49 SER CA C 56.646 0.379 1 507 49 49 SER CB C 63.123 0.059 1 508 49 49 SER N N 122.161 0.024 1 509 50 50 HIS HA H 4.065 0.001 1 510 50 50 HIS HB2 H 3.397 0.003 2 511 50 50 HIS HB3 H 3.233 0.002 2 512 50 50 HIS HD2 H 7.059 0.001 1 513 50 50 HIS HE1 H 8.120 0.001 1 514 50 50 HIS CA C 58.070 0.001 1 515 50 50 HIS CB C 27.571 0.019 1 516 51 51 ASN HA H 4.731 0.006 1 517 51 51 ASN HB2 H 2.898 0.009 2 518 51 51 ASN HB3 H 2.674 0.008 2 519 51 51 ASN HD21 H 6.854 0.004 2 520 51 51 ASN HD22 H 7.583 0.002 2 521 51 51 ASN CA C 53.837 0.138 1 522 51 51 ASN CB C 39.159 0.071 1 523 51 51 ASN ND2 N 113.841 0.191 1 524 52 52 ASP H H 8.011 0.004 1 525 52 52 ASP HA H 4.982 0.015 1 526 52 52 ASP HB2 H 2.536 0.010 2 527 52 52 ASP HB3 H 2.618 0.008 2 528 52 52 ASP C C 174.161 0.006 1 529 52 52 ASP CA C 53.613 0.063 1 530 52 52 ASP CB C 43.595 0.059 1 531 52 52 ASP N N 119.232 0.050 1 532 53 53 PHE H H 8.516 0.004 1 533 53 53 PHE HA H 5.186 0.009 1 534 53 53 PHE HB2 H 2.976 0.012 2 535 53 53 PHE HB3 H 2.878 0.013 2 536 53 53 PHE HD1 H 7.115 0.008 3 537 53 53 PHE HD2 H 7.115 0.008 3 538 53 53 PHE HE1 H 7.242 0.013 3 539 53 53 PHE HE2 H 7.242 0.013 3 540 53 53 PHE HZ H 6.782 0.003 1 541 53 53 PHE C C 175.296 0.404 1 542 53 53 PHE CA C 57.446 0.048 1 543 53 53 PHE CB C 41.963 0.088 1 544 53 53 PHE N N 118.122 0.062 1 545 54 54 VAL H H 9.350 0.004 1 546 54 54 VAL HA H 5.337 0.002 1 547 54 54 VAL HB H 1.888 0.000 1 548 54 54 VAL HG1 H 0.821 0.001 2 549 54 54 VAL CA C 60.386 0.070 1 550 54 54 VAL CB C 36.684 0.013 1 551 54 54 VAL N N 118.602 0.032 1 552 55 55 ALA HA H 4.728 0.016 1 553 55 55 ALA HB H 1.198 0.006 1 554 55 55 ALA C C 174.798 0.055 1 555 55 55 ALA CA C 50.792 0.104 1 556 55 55 ALA CB C 21.382 0.056 1 557 56 56 ILE H H 8.218 0.004 1 558 56 56 ILE HA H 4.543 0.007 1 559 56 56 ILE HB H 1.653 0.009 1 560 56 56 ILE HG12 H 0.897 0.007 2 561 56 56 ILE HG13 H 1.437 0.010 2 562 56 56 ILE HG2 H 0.659 0.009 1 563 56 56 ILE HD1 H 0.783 0.006 1 564 56 56 ILE C C 175.528 0.011 1 565 56 56 ILE CA C 60.901 0.087 1 566 56 56 ILE CB C 38.343 0.079 1 567 56 56 ILE CG1 C 27.693 0.106 1 568 56 56 ILE CG2 C 18.011 0.007 1 569 56 56 ILE CD1 C 13.441 0.182 1 570 56 56 ILE N N 121.147 0.121 1 571 57 57 LEU H H 8.808 0.003 1 572 57 57 LEU HA H 4.529 0.008 1 573 57 57 LEU HB2 H 0.737 0.007 2 574 57 57 LEU HB3 H 1.079 0.011 2 575 57 57 LEU HG H 1.114 0.006 1 576 57 57 LEU HD1 H 0.049 0.006 1 577 57 57 LEU HD2 H 0.483 0.006 1 578 57 57 LEU C C 175.136 0.020 1 579 57 57 LEU CA C 52.714 0.062 1 580 57 57 LEU CB C 45.291 0.072 1 581 57 57 LEU CG C 26.433 0.079 1 582 57 57 LEU CD1 C 25.949 0.055 2 583 57 57 LEU CD2 C 23.142 0.021 2 584 57 57 LEU N N 127.262 0.055 1 585 58 58 ASP H H 8.593 0.005 1 586 58 58 ASP HA H 4.650 0.014 1 587 58 58 ASP HB2 H 2.397 0.007 2 588 58 58 ASP HB3 H 2.397 0.007 2 589 58 58 ASP C C 174.919 0.182 1 590 58 58 ASP CA C 52.987 0.103 1 591 58 58 ASP CB C 39.673 0.031 1 592 58 58 ASP N N 124.321 0.039 1 593 59 59 LEU H H 7.685 0.003 1 594 59 59 LEU HA H 4.572 0.005 1 595 59 59 LEU HB2 H 0.724 0.006 2 596 59 59 LEU HB3 H 1.574 0.008 2 597 59 59 LEU HG H 1.016 0.011 1 598 59 59 LEU HD1 H 0.230 0.004 1 599 59 59 LEU HD2 H -0.248 0.004 1 600 59 59 LEU C C 175.046 0.000 1 601 59 59 LEU CA C 50.964 0.036 1 602 59 59 LEU CB C 42.953 0.038 1 603 59 59 LEU CG C 25.941 0.112 1 604 59 59 LEU CD1 C 24.780 0.000 2 605 59 59 LEU CD2 C 22.488 0.027 2 606 59 59 LEU N N 123.969 0.019 1 607 60 60 PRO HA H 4.628 0.011 1 608 60 60 PRO HB2 H 2.111 0.015 2 609 60 60 PRO HB3 H 2.346 0.014 2 610 60 60 PRO HG2 H 2.049 0.009 2 611 60 60 PRO HG3 H 2.144 0.003 2 612 60 60 PRO HD2 H 3.840 0.005 2 613 60 60 PRO HD3 H 3.282 0.007 2 614 60 60 PRO C C 175.565 0.006 1 615 60 60 PRO CA C 61.577 0.035 1 616 60 60 PRO CB C 32.705 0.150 1 617 60 60 PRO CG C 27.034 0.075 1 618 60 60 PRO CD C 50.495 0.089 1 619 61 61 GLU H H 8.507 0.009 1 620 61 61 GLU HA H 3.887 0.006 1 621 61 61 GLU HB2 H 1.962 0.006 2 622 61 61 GLU HB3 H 1.962 0.006 2 623 61 61 GLU HG2 H 2.180 0.007 2 624 61 61 GLU HG3 H 2.397 0.006 2 625 61 61 GLU C C 176.144 0.010 1 626 61 61 GLU CA C 57.488 0.064 1 627 61 61 GLU CB C 30.276 0.028 1 628 61 61 GLU CG C 36.583 0.064 1 629 61 61 GLU N N 119.228 0.117 1 630 62 62 GLY H H 8.831 0.003 1 631 62 62 GLY HA2 H 4.323 0.008 2 632 62 62 GLY HA3 H 3.691 0.008 2 633 62 62 GLY C C 171.300 0.002 1 634 62 62 GLY CA C 43.532 0.103 1 635 62 62 GLY N N 111.560 0.009 1 636 63 63 GLU H H 8.015 0.004 1 637 63 63 GLU HA H 4.857 0.012 1 638 63 63 GLU HB2 H 1.771 0.010 2 639 63 63 GLU HB3 H 1.771 0.010 2 640 63 63 GLU HG2 H 1.876 0.006 2 641 63 63 GLU HG3 H 1.808 0.012 2 642 63 63 GLU C C 175.572 0.004 1 643 63 63 GLU CA C 54.917 0.058 1 644 63 63 GLU CB C 31.372 0.040 1 645 63 63 GLU CG C 36.922 0.016 1 646 63 63 GLU N N 119.060 0.021 1 647 64 64 HIS H H 8.832 0.007 1 648 64 64 HIS HA H 4.852 0.009 1 649 64 64 HIS HB2 H 3.174 0.000 2 650 64 64 HIS HB3 H 2.909 0.016 2 651 64 64 HIS HD2 H 6.700 0.007 1 652 64 64 HIS HE1 H 7.619 0.007 1 653 64 64 HIS HE2 H 11.533 0.004 1 654 64 64 HIS C C 174.629 0.005 1 655 64 64 HIS CA C 55.046 0.074 1 656 64 64 HIS CB C 34.139 0.035 1 657 64 64 HIS N N 121.537 0.017 1 658 64 64 HIS NE2 N 131.604 0.046 1 659 65 65 GLN H H 8.684 0.007 1 660 65 65 GLN HA H 5.705 0.012 1 661 65 65 GLN HB2 H 1.961 0.008 2 662 65 65 GLN HB3 H 2.282 0.004 2 663 65 65 GLN HG2 H 2.743 0.005 2 664 65 65 GLN HG3 H 2.268 0.007 2 665 65 65 GLN HE21 H 7.010 0.002 2 666 65 65 GLN HE22 H 7.758 0.002 2 667 65 65 GLN C C 176.317 0.004 1 668 65 65 GLN CA C 53.957 0.062 1 669 65 65 GLN CB C 32.362 0.051 1 670 65 65 GLN CG C 34.672 0.065 1 671 65 65 GLN N N 121.618 0.025 1 672 65 65 GLN NE2 N 112.774 0.089 1 673 66 66 TYR H H 8.943 0.004 1 674 66 66 TYR HA H 5.317 0.013 1 675 66 66 TYR HB2 H 2.918 0.014 2 676 66 66 TYR HB3 H 2.918 0.014 2 677 66 66 TYR HD1 H 6.442 0.009 3 678 66 66 TYR HD2 H 6.442 0.009 3 679 66 66 TYR HE1 H 6.746 0.004 3 680 66 66 TYR HE2 H 6.746 0.004 3 681 66 66 TYR C C 171.716 0.017 1 682 66 66 TYR CA C 56.868 0.070 1 683 66 66 TYR CB C 41.007 0.100 1 684 66 66 TYR N N 116.465 0.028 1 685 67 67 LYS H H 9.087 0.004 1 686 67 67 LYS HA H 4.524 0.008 1 687 67 67 LYS HB2 H 2.168 0.002 2 688 67 67 LYS HB3 H 2.478 0.013 2 689 67 67 LYS C C 173.050 0.007 1 690 67 67 LYS CA C 57.695 0.194 1 691 67 67 LYS CB C 36.637 0.132 1 692 67 67 LYS N N 119.934 0.010 1 693 68 68 PHE H H 7.962 0.010 1 694 68 68 PHE HA H 5.512 0.014 1 695 68 68 PHE HB2 H 2.865 0.013 2 696 68 68 PHE HB3 H 2.329 0.012 2 697 68 68 PHE HD1 H 7.249 0.010 3 698 68 68 PHE HD2 H 7.249 0.010 3 699 68 68 PHE HE1 H 7.583 0.004 3 700 68 68 PHE HE2 H 7.583 0.004 3 701 68 68 PHE HZ H 7.760 0.003 1 702 68 68 PHE C C 173.807 0.042 1 703 68 68 PHE CA C 57.137 0.044 1 704 68 68 PHE CB C 40.781 0.112 1 705 68 68 PHE N N 120.459 0.129 1 706 69 69 PHE H H 8.836 0.005 1 707 69 69 PHE HA H 4.716 0.013 1 708 69 69 PHE HB2 H 1.027 0.005 2 709 69 69 PHE HB3 H 2.360 0.011 2 710 69 69 PHE HD1 H 5.666 0.009 3 711 69 69 PHE HD2 H 5.666 0.009 3 712 69 69 PHE HE1 H 6.835 0.003 3 713 69 69 PHE HE2 H 6.835 0.003 3 714 69 69 PHE HZ H 6.952 0.005 1 715 69 69 PHE C C 174.473 0.034 1 716 69 69 PHE CA C 56.297 0.109 1 717 69 69 PHE CB C 40.746 0.104 1 718 69 69 PHE N N 125.179 0.043 1 719 70 70 VAL H H 8.750 0.005 1 720 70 70 VAL HA H 4.389 0.009 1 721 70 70 VAL HB H 1.543 0.014 1 722 70 70 VAL HG1 H 0.663 0.009 2 723 70 70 VAL HG2 H -0.198 0.010 2 724 70 70 VAL C C 175.646 0.012 1 725 70 70 VAL CA C 60.703 0.051 1 726 70 70 VAL CB C 33.685 0.065 1 727 70 70 VAL CG1 C 20.341 0.005 2 728 70 70 VAL CG2 C 20.083 0.068 2 729 70 70 VAL N N 127.072 0.023 1 730 71 71 ASP H H 8.968 0.003 1 731 71 71 ASP HA H 4.281 0.009 1 732 71 71 ASP HB2 H 2.723 0.009 2 733 71 71 ASP HB3 H 2.523 0.008 2 734 71 71 ASP C C 176.141 0.009 1 735 71 71 ASP CA C 55.751 0.066 1 736 71 71 ASP CB C 39.670 0.015 1 737 71 71 ASP N N 129.004 0.023 1 738 72 72 GLY H H 7.532 0.003 1 739 72 72 GLY HA2 H 3.026 0.009 2 740 72 72 GLY HA3 H 3.899 0.006 2 741 72 72 GLY C C 173.156 0.024 1 742 72 72 GLY CA C 45.467 0.085 1 743 72 72 GLY N N 100.892 0.024 1 744 73 73 GLN H H 6.972 0.003 1 745 73 73 GLN HA H 4.521 0.007 1 746 73 73 GLN HB2 H 1.990 0.009 2 747 73 73 GLN HB3 H 1.760 0.008 2 748 73 73 GLN HG2 H 2.247 0.012 2 749 73 73 GLN HG3 H 2.171 0.007 2 750 73 73 GLN HE21 H 6.822 0.003 2 751 73 73 GLN HE22 H 7.528 0.002 2 752 73 73 GLN C C 174.015 0.005 1 753 73 73 GLN CA C 53.315 0.084 1 754 73 73 GLN CB C 31.897 0.087 1 755 73 73 GLN CG C 32.964 0.059 1 756 73 73 GLN N N 117.670 0.008 1 757 73 73 GLN NE2 N 112.006 0.185 1 758 74 74 TRP H H 8.989 0.003 1 759 74 74 TRP HA H 5.693 0.013 1 760 74 74 TRP HB2 H 3.071 0.011 2 761 74 74 TRP HB3 H 3.255 0.010 2 762 74 74 TRP HD1 H 7.519 0.009 1 763 74 74 TRP HE1 H 10.364 0.006 1 764 74 74 TRP HE3 H 7.601 0.005 1 765 74 74 TRP HZ2 H 7.382 0.003 1 766 74 74 TRP HZ3 H 6.991 0.003 1 767 74 74 TRP HH2 H 6.839 0.015 1 768 74 74 TRP C C 177.147 0.007 1 769 74 74 TRP CA C 57.020 0.112 1 770 74 74 TRP CB C 30.432 0.076 1 771 74 74 TRP N N 124.138 0.012 1 772 74 74 TRP NE1 N 130.934 0.017 1 773 75 75 VAL H H 9.824 0.004 1 774 75 75 VAL HA H 4.940 0.009 1 775 75 75 VAL HB H 2.237 0.007 1 776 75 75 VAL HG1 H 0.938 0.007 2 777 75 75 VAL HG2 H 0.800 0.005 2 778 75 75 VAL C C 172.513 0.015 1 779 75 75 VAL CA C 61.024 0.047 1 780 75 75 VAL CB C 36.364 0.021 1 781 75 75 VAL CG1 C 22.496 0.036 2 782 75 75 VAL CG2 C 20.994 0.024 2 783 75 75 VAL N N 123.056 0.018 1 784 76 76 HIS H H 7.732 0.003 1 785 76 76 HIS HA H 5.581 0.009 1 786 76 76 HIS HB2 H 3.243 0.014 2 787 76 76 HIS HB3 H 2.801 0.009 2 788 76 76 HIS HD2 H 6.558 0.002 1 789 76 76 HIS HE1 H 7.791 0.002 1 790 76 76 HIS C C 173.141 0.015 1 791 76 76 HIS CA C 54.214 0.070 1 792 76 76 HIS CB C 32.942 0.024 1 793 76 76 HIS N N 120.174 0.021 1 794 77 77 ASP H H 10.724 0.005 1 795 77 77 ASP HA H 5.148 0.008 1 796 77 77 ASP HB2 H 3.029 0.009 2 797 77 77 ASP HB3 H 3.334 0.001 2 798 77 77 ASP C C 177.178 0.000 1 799 77 77 ASP CA C 50.586 0.077 1 800 77 77 ASP CB C 42.265 0.061 1 801 77 77 ASP N N 121.468 0.018 1 802 78 78 PRO HA H 4.561 0.009 1 803 78 78 PRO HB2 H 2.318 0.012 2 804 78 78 PRO HB3 H 2.118 0.009 2 805 78 78 PRO HG2 H 1.857 0.011 2 806 78 78 PRO HG3 H 1.948 0.004 2 807 78 78 PRO HD2 H 3.866 0.012 2 808 78 78 PRO HD3 H 4.069 0.003 2 809 78 78 PRO C C 177.474 0.000 1 810 78 78 PRO CA C 64.070 0.200 1 811 78 78 PRO CB C 32.341 0.068 1 812 78 78 PRO CG C 26.834 0.052 1 813 78 78 PRO CD C 51.000 0.037 1 814 79 79 SER H H 8.891 0.003 1 815 79 79 SER HA H 4.516 0.006 1 816 79 79 SER HB2 H 3.900 0.005 2 817 79 79 SER HB3 H 4.031 0.010 2 818 79 79 SER C C 173.815 0.023 1 819 79 79 SER CA C 59.325 0.085 1 820 79 79 SER CB C 63.859 0.125 1 821 79 79 SER N N 116.156 0.026 1 822 80 80 GLU H H 7.367 0.005 1 823 80 80 GLU HA H 5.007 0.005 1 824 80 80 GLU HB2 H 1.872 0.008 2 825 80 80 GLU HB3 H 2.638 0.006 2 826 80 80 GLU HG2 H 2.254 0.004 2 827 80 80 GLU HG3 H 2.712 0.006 2 828 80 80 GLU CA C 53.408 0.082 1 829 80 80 GLU CB C 30.595 0.090 1 830 80 80 GLU N N 122.460 0.036 1 831 81 81 PRO HA H 4.481 0.009 1 832 81 81 PRO HB2 H 2.500 0.007 2 833 81 81 PRO HB3 H 2.165 0.012 2 834 81 81 PRO HG2 H 2.395 0.009 2 835 81 81 PRO HG3 H 2.087 0.007 2 836 81 81 PRO HD2 H 4.055 0.006 2 837 81 81 PRO HD3 H 4.055 0.006 2 838 81 81 PRO C C 177.067 0.019 1 839 81 81 PRO CA C 63.751 0.081 1 840 81 81 PRO CB C 32.526 0.028 1 841 81 81 PRO CG C 28.217 0.022 1 842 81 81 PRO CD C 51.118 0.028 1 843 82 82 VAL H H 8.192 0.005 1 844 82 82 VAL HA H 5.595 0.010 1 845 82 82 VAL HB H 2.008 0.009 1 846 82 82 VAL HG1 H 0.867 0.005 2 847 82 82 VAL HG2 H 0.803 0.007 2 848 82 82 VAL C C 175.730 0.005 1 849 82 82 VAL CA C 58.539 0.067 1 850 82 82 VAL CB C 36.666 0.019 1 851 82 82 VAL CG1 C 22.469 0.022 2 852 82 82 VAL CG2 C 17.649 0.016 2 853 82 82 VAL N N 114.124 0.093 1 854 83 83 VAL H H 8.911 0.003 1 855 83 83 VAL HA H 4.441 0.006 1 856 83 83 VAL HB H 2.035 0.008 1 857 83 83 VAL HG1 H 0.763 0.002 2 858 83 83 VAL HG2 H 0.860 0.001 2 859 83 83 VAL C C 172.570 0.005 1 860 83 83 VAL CA C 59.813 0.049 1 861 83 83 VAL CB C 35.576 0.054 1 862 83 83 VAL CG1 C 21.213 0.017 2 863 83 83 VAL CG2 C 20.003 0.035 2 864 83 83 VAL N N 117.870 0.020 1 865 84 84 THR H H 8.228 0.003 1 866 84 84 THR HA H 4.783 0.008 1 867 84 84 THR HB H 3.895 0.005 1 868 84 84 THR HG2 H 1.161 0.008 1 869 84 84 THR C C 175.257 0.013 1 870 84 84 THR CA C 61.934 0.114 1 871 84 84 THR CB C 68.748 0.062 1 872 84 84 THR CG2 C 21.388 0.046 1 873 84 84 THR N N 120.137 0.018 1 874 85 85 SER H H 9.641 0.003 1 875 85 85 SER HA H 4.552 0.008 1 876 85 85 SER HB2 H 3.813 0.005 2 877 85 85 SER HB3 H 4.238 0.004 2 878 85 85 SER C C 176.875 0.005 1 879 85 85 SER CA C 57.286 0.044 1 880 85 85 SER CB C 66.744 0.071 1 881 85 85 SER N N 125.178 0.018 1 882 86 86 GLN H H 9.379 0.009 1 883 86 86 GLN HA H 4.113 0.007 1 884 86 86 GLN HB2 H 2.265 0.012 2 885 86 86 GLN HB3 H 2.021 0.007 2 886 86 86 GLN HG2 H 2.505 0.007 2 887 86 86 GLN HG3 H 2.505 0.007 2 888 86 86 GLN HE21 H 6.869 0.003 2 889 86 86 GLN HE22 H 7.579 0.002 2 890 86 86 GLN C C 176.393 0.050 1 891 86 86 GLN CA C 58.290 0.088 1 892 86 86 GLN CB C 28.443 0.028 1 893 86 86 GLN CG C 34.844 0.041 1 894 86 86 GLN N N 121.080 0.035 1 895 86 86 GLN NE2 N 112.944 0.044 1 896 87 87 LEU H H 7.352 0.004 1 897 87 87 LEU HA H 4.290 0.008 1 898 87 87 LEU HB2 H 1.187 0.006 2 899 87 87 LEU HB3 H 1.636 0.007 2 900 87 87 LEU HG H 1.776 0.005 1 901 87 87 LEU HD1 H 0.874 0.009 1 902 87 87 LEU HD2 H 0.668 0.008 1 903 87 87 LEU C C 175.023 0.018 1 904 87 87 LEU CA C 54.320 0.056 1 905 87 87 LEU CB C 44.277 0.061 1 906 87 87 LEU CG C 27.500 0.046 1 907 87 87 LEU CD1 C 24.595 0.244 2 908 87 87 LEU CD2 C 25.745 0.044 2 909 87 87 LEU N N 117.582 0.026 1 910 88 88 GLY H H 7.942 0.004 1 911 88 88 GLY HA2 H 3.485 0.009 2 912 88 88 GLY HA3 H 4.133 0.006 2 913 88 88 GLY C C 174.437 0.023 1 914 88 88 GLY CA C 44.892 0.040 1 915 88 88 GLY N N 106.852 0.069 1 916 89 89 THR H H 7.086 0.003 1 917 89 89 THR HA H 4.520 0.004 1 918 89 89 THR HB H 4.033 0.002 1 919 89 89 THR HG2 H 1.020 0.001 1 920 89 89 THR C C 172.232 0.000 1 921 89 89 THR CA C 58.639 0.082 1 922 89 89 THR CB C 70.922 0.070 1 923 89 89 THR CG2 C 23.553 0.040 1 924 89 89 THR N N 109.212 0.006 1 925 90 90 ILE H H 8.529 0.003 1 926 90 90 ILE HA H 4.346 0.006 1 927 90 90 ILE HB H 1.468 0.004 1 928 90 90 ILE HG12 H 1.363 0.004 2 929 90 90 ILE HG13 H 1.033 0.002 2 930 90 90 ILE HG2 H 0.158 0.004 1 931 90 90 ILE HD1 H 0.623 0.006 1 932 90 90 ILE CA C 60.578 0.114 1 933 90 90 ILE CB C 38.022 0.039 1 934 90 90 ILE CG1 C 27.314 0.021 1 935 90 90 ILE CG2 C 16.369 0.079 1 936 90 90 ILE CD1 C 11.697 0.031 1 937 90 90 ILE N N 121.192 0.032 1 938 91 91 ASN H H 8.813 0.008 1 939 91 91 ASN HA H 5.331 0.008 1 940 91 91 ASN HB2 H 2.280 0.008 2 941 91 91 ASN HB3 H 3.301 0.008 2 942 91 91 ASN HD22 H 8.113 0.002 2 943 91 91 ASN C C 175.606 0.005 1 944 91 91 ASN CA C 50.679 0.101 1 945 91 91 ASN CB C 42.029 0.043 1 946 91 91 ASN N N 123.832 0.032 1 947 91 91 ASN ND2 N 114.493 0.037 1 948 92 92 ASN H H 8.693 0.004 1 949 92 92 ASN HA H 5.730 0.014 1 950 92 92 ASN HB2 H 2.459 0.008 2 951 92 92 ASN HB3 H 1.078 0.008 2 952 92 92 ASN HD21 H 7.026 0.003 2 953 92 92 ASN HD22 H 8.147 0.003 2 954 92 92 ASN C C 173.714 0.011 1 955 92 92 ASN CA C 54.557 0.095 1 956 92 92 ASN CB C 42.275 0.048 1 957 92 92 ASN N N 114.977 0.016 1 958 92 92 ASN ND2 N 108.483 0.054 1 959 93 93 LEU H H 7.589 0.003 1 960 93 93 LEU HA H 5.339 0.008 1 961 93 93 LEU HB2 H 1.201 0.006 2 962 93 93 LEU HB3 H 1.460 0.010 2 963 93 93 LEU HG H 1.306 0.005 1 964 93 93 LEU HD1 H 0.802 0.000 1 965 93 93 LEU HD2 H 0.794 0.003 1 966 93 93 LEU C C 175.937 0.001 1 967 93 93 LEU CA C 53.394 0.061 1 968 93 93 LEU CB C 47.237 0.020 1 969 93 93 LEU CG C 27.170 0.053 1 970 93 93 LEU CD1 C 24.440 0.000 2 971 93 93 LEU CD2 C 25.699 0.026 2 972 93 93 LEU N N 120.049 0.014 1 973 94 94 ILE H H 9.266 0.003 1 974 94 94 ILE HA H 4.893 0.007 1 975 94 94 ILE HB H 2.117 0.010 1 976 94 94 ILE HG12 H 1.718 0.004 2 977 94 94 ILE HG13 H 1.027 0.003 2 978 94 94 ILE HG2 H 0.972 0.005 1 979 94 94 ILE HD1 H 0.792 0.004 1 980 94 94 ILE C C 172.070 0.017 1 981 94 94 ILE CA C 59.250 0.027 1 982 94 94 ILE CB C 42.095 0.042 1 983 94 94 ILE CG1 C 29.482 0.110 1 984 94 94 ILE CG2 C 16.263 0.019 1 985 94 94 ILE CD1 C 14.460 0.025 1 986 94 94 ILE N N 124.644 0.024 1 987 95 95 HIS H H 8.704 0.004 1 988 95 95 HIS HA H 5.137 0.013 1 989 95 95 HIS HB2 H 2.976 0.014 2 990 95 95 HIS HB3 H 3.133 0.013 2 991 95 95 HIS HD2 H 6.880 0.002 1 992 95 95 HIS HE1 H 7.977 0.002 1 993 95 95 HIS C C 174.569 0.003 1 994 95 95 HIS CA C 54.357 0.088 1 995 95 95 HIS CB C 31.183 0.121 1 996 95 95 HIS N N 126.857 0.056 1 997 96 96 VAL H H 9.101 0.003 1 998 96 96 VAL HA H 4.149 0.009 1 999 96 96 VAL HB H 2.410 0.006 1 1000 96 96 VAL HG1 H 0.811 0.007 2 1001 96 96 VAL HG2 H 0.986 0.008 2 1002 96 96 VAL C C 175.533 0.058 1 1003 96 96 VAL CA C 62.493 0.046 1 1004 96 96 VAL CB C 32.371 0.032 1 1005 96 96 VAL CG1 C 20.906 0.021 2 1006 96 96 VAL CG2 C 22.148 0.015 2 1007 96 96 VAL N N 128.553 0.015 1 1008 97 97 LYS H H 8.715 0.003 1 1009 97 97 LYS HA H 4.581 0.010 1 1010 97 97 LYS HB2 H 1.643 0.008 2 1011 97 97 LYS HB3 H 1.808 0.006 2 1012 97 97 LYS HG2 H 1.441 0.006 2 1013 97 97 LYS HG3 H 1.282 0.008 2 1014 97 97 LYS HD2 H 1.681 0.002 2 1015 97 97 LYS HD3 H 1.575 0.015 2 1016 97 97 LYS HE2 H 2.862 0.006 2 1017 97 97 LYS C C 176.045 0.009 1 1018 97 97 LYS CA C 55.149 0.083 1 1019 97 97 LYS CB C 34.664 0.049 1 1020 97 97 LYS CG C 24.418 0.250 1 1021 97 97 LYS CD C 29.073 0.054 1 1022 97 97 LYS CE C 41.752 0.084 1 1023 97 97 LYS N N 128.639 0.023 1 1024 98 98 LYS H H 8.736 0.004 1 1025 98 98 LYS HA H 4.150 0.006 1 1026 98 98 LYS HB2 H 1.779 0.008 2 1027 98 98 LYS HB3 H 1.413 0.005 2 1028 98 98 LYS HG2 H 1.422 0.009 2 1029 98 98 LYS HG3 H 1.422 0.009 2 1030 98 98 LYS HD2 H 1.678 0.006 2 1031 98 98 LYS HD3 H 1.678 0.006 2 1032 98 98 LYS HE2 H 2.979 0.005 2 1033 98 98 LYS HE3 H 2.979 0.005 2 1034 98 98 LYS C C 176.953 0.005 1 1035 98 98 LYS CA C 57.297 0.066 1 1036 98 98 LYS CB C 32.857 0.059 1 1037 98 98 LYS CG C 24.780 0.000 1 1038 98 98 LYS CD C 29.193 0.076 1 1039 98 98 LYS CE C 41.805 0.089 1 1040 98 98 LYS N N 122.779 0.015 1 1041 99 99 SER H H 8.394 0.005 1 1042 99 99 SER HA H 4.378 0.007 1 1043 99 99 SER HB2 H 3.759 0.007 2 1044 99 99 SER HB3 H 3.854 0.007 2 1045 99 99 SER C C 174.365 0.023 1 1046 99 99 SER CA C 58.599 0.136 1 1047 99 99 SER CB C 63.763 0.091 1 1048 99 99 SER N N 116.779 0.029 1 1049 100 100 ASP H H 8.289 0.005 1 1050 100 100 ASP HA H 4.542 0.009 1 1051 100 100 ASP HB2 H 2.529 0.010 2 1052 100 100 ASP HB3 H 2.529 0.010 2 1053 100 100 ASP C C 175.829 0.012 1 1054 100 100 ASP CA C 54.888 0.051 1 1055 100 100 ASP CB C 40.971 0.020 1 1056 100 100 ASP N N 122.456 0.019 1 1057 101 101 PHE H H 7.920 0.003 1 1058 101 101 PHE HA H 4.605 0.011 1 1059 101 101 PHE HB2 H 3.159 0.007 2 1060 101 101 PHE HB3 H 2.978 0.007 2 1061 101 101 PHE C C 175.336 0.027 1 1062 101 101 PHE CA C 57.475 0.039 1 1063 101 101 PHE CB C 39.632 0.047 1 1064 101 101 PHE N N 118.610 0.009 1 1065 102 102 GLU H H 8.133 0.003 1 1066 102 102 GLU HA H 4.210 0.008 1 1067 102 102 GLU HB2 H 1.842 0.007 2 1068 102 102 GLU HB3 H 1.845 0.007 2 1069 102 102 GLU HG2 H 2.056 0.000 2 1070 102 102 GLU HG3 H 2.114 0.018 2 1071 102 102 GLU CA C 56.356 0.075 1 1072 102 102 GLU CB C 30.629 0.010 1 1073 102 102 GLU CG C 36.425 0.111 1 1074 102 102 GLU N N 122.036 0.008 1 1075 103 103 VAL H H 7.929 0.004 1 1076 103 103 VAL HA H 4.050 0.008 1 1077 103 103 VAL HB H 1.948 0.007 1 1078 103 103 VAL HG1 H 0.843 0.005 2 1079 103 103 VAL CA C 61.837 0.078 1 1080 103 103 VAL CB C 33.191 0.044 1 1081 103 103 VAL CG1 C 20.870 0.248 2 1082 103 103 VAL N N 120.634 0.011 1 1083 104 104 PHE H H 8.343 0.002 1 1084 104 104 PHE HA H 4.727 0.006 1 1085 104 104 PHE HB2 H 3.232 0.007 2 1086 104 104 PHE HB3 H 2.898 0.006 2 1087 104 104 PHE C C 174.547 0.010 1 1088 104 104 PHE CA C 57.194 0.067 1 1089 104 104 PHE CB C 39.987 0.068 1 1090 104 104 PHE N N 124.373 0.035 1 1091 105 105 ASP H H 7.949 0.003 1 1092 105 105 ASP HA H 4.388 0.005 1 1093 105 105 ASP HB2 H 2.648 0.000 2 1094 105 105 ASP HB3 H 2.571 0.001 2 1095 105 105 ASP CA C 55.764 0.035 1 1096 105 105 ASP CB C 42.308 0.013 1 1097 105 105 ASP N N 127.110 0.014 1 stop_ save_