data_18507 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the apo-form of the beta2 carbohydrate module of AMP-activated protein kinase ; _BMRB_accession_number 18507 _BMRB_flat_file_name bmr18507.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 . 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" 601 "13C chemical shifts" 397 "15N chemical shifts" 103 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 18508 'apo-form of the beta2 carbohydrate module of AMP-activated protein kinase' 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' _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 18508 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' 'sodium azide' .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' 'sodium azide' .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' 'sodium azide' .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' 'sodium azide' 0.02 % 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.7 mM '[U-10% 13C]' 'sodium phosphate' 50 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_2D_1H-13C_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_5 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 HA2 H 3.665 0.000 2 2 1 1 GLY HA3 H 3.781 0.008 2 3 1 1 GLY C C 169.326 0.000 1 4 1 1 GLY CA C 43.431 0.114 1 5 2 2 ALA H H 8.252 0.002 1 6 2 2 ALA HA H 4.336 0.001 1 7 2 2 ALA HB H 1.365 0.004 1 8 2 2 ALA C C 177.730 0.000 1 9 2 2 ALA CA C 52.590 0.024 1 10 2 2 ALA CB C 19.509 0.171 1 11 2 2 ALA N N 129.609 0.027 1 12 3 3 MET H H 8.526 0.004 1 13 3 3 MET HA H 4.457 0.004 1 14 3 3 MET HB2 H 2.001 0.002 2 15 3 3 MET HB3 H 2.070 0.006 2 16 3 3 MET HG2 H 2.533 0.015 2 17 3 3 MET HG3 H 2.596 0.003 2 18 3 3 MET HE H 1.611 0.000 1 19 3 3 MET HE H 1.756 0.000 1 20 3 3 MET HE H 1.611 0.000 1 21 3 3 MET C C 176.640 0.000 1 22 3 3 MET CA C 55.433 0.098 1 23 3 3 MET CB C 32.141 0.462 1 24 3 3 MET CG C 32.025 0.097 1 25 3 3 MET N N 119.597 0.047 1 26 4 4 GLY H H 8.388 0.001 1 27 4 4 GLY HA2 H 3.924 0.002 2 28 4 4 GLY C C 173.846 0.000 1 29 4 4 GLY CA C 45.289 0.002 1 30 4 4 GLY N N 110.104 0.030 1 31 5 5 ILE H H 7.995 0.002 1 32 5 5 ILE HA H 4.142 0.010 1 33 5 5 ILE HB H 1.824 0.004 1 34 5 5 ILE HG12 H 1.409 0.005 2 35 5 5 ILE HG13 H 1.135 0.007 2 36 5 5 ILE HG2 H 0.861 0.004 1 37 5 5 ILE HD1 H 0.813 0.007 1 38 5 5 ILE C C 176.245 0.000 1 39 5 5 ILE CA C 60.706 0.346 1 40 5 5 ILE CB C 38.686 0.058 1 41 5 5 ILE CG1 C 27.238 0.128 1 42 5 5 ILE CG2 C 17.716 0.225 1 43 5 5 ILE CD1 C 12.919 0.274 1 44 5 5 ILE N N 120.177 0.091 1 45 6 6 ARG H H 8.451 0.017 1 46 6 6 ARG HA H 4.347 0.018 1 47 6 6 ARG HB2 H 1.834 0.024 2 48 6 6 ARG HB3 H 1.725 0.005 2 49 6 6 ARG HG2 H 1.679 0.002 2 50 6 6 ARG HG3 H 1.598 0.012 2 51 6 6 ARG HD2 H 3.199 0.001 2 52 6 6 ARG HD3 H 3.149 0.011 2 53 6 6 ARG C C 174.908 0.000 1 54 6 6 ARG CA C 55.812 0.064 1 55 6 6 ARG CB C 30.829 0.131 1 56 6 6 ARG CG C 26.552 0.246 1 57 6 6 ARG CD C 43.202 0.071 1 58 6 6 ARG N N 125.295 0.032 1 59 7 7 ASN H H 8.072 0.003 1 60 7 7 ASN HA H 4.483 0.002 1 61 7 7 ASN HB2 H 2.794 0.002 2 62 7 7 ASN HB3 H 2.758 0.014 2 63 7 7 ASN C C 175.993 0.000 1 64 7 7 ASN CA C 54.699 0.059 1 65 7 7 ASN CB C 40.744 0.082 1 66 7 7 ASN N N 125.979 0.088 1 67 8 8 SER H H 8.363 0.008 1 68 8 8 SER C C 174.402 0.000 1 69 8 8 SER CA C 58.678 0.056 1 70 8 8 SER CB C 63.735 0.135 1 71 8 8 SER N N 120.939 0.047 1 72 9 9 ASP H H 8.334 0.006 1 73 9 9 ASP HA H 4.612 0.009 1 74 9 9 ASP HB2 H 2.675 0.005 2 75 9 9 ASP HB3 H 2.649 0.011 2 76 9 9 ASP C C 176.302 0.000 1 77 9 9 ASP CA C 54.667 0.009 1 78 9 9 ASP CB C 41.092 0.058 1 79 9 9 ASP N N 122.169 0.049 1 80 10 10 SER H H 8.130 0.003 1 81 10 10 SER HA H 4.408 0.011 1 82 10 10 SER HB2 H 4.409 0.000 2 83 10 10 SER HB3 H 3.833 0.008 2 84 10 10 SER C C 174.338 0.000 1 85 10 10 SER CA C 58.421 0.162 1 86 10 10 SER CB C 63.749 0.119 1 87 10 10 SER N N 115.330 0.083 1 88 11 11 VAL H H 8.040 0.005 1 89 11 11 VAL HA H 4.088 0.005 1 90 11 11 VAL HB H 2.039 0.005 1 91 11 11 VAL HG1 H 0.880 0.003 2 92 11 11 VAL HG2 H 0.885 0.005 2 93 11 11 VAL C C 175.837 0.000 1 94 11 11 VAL CA C 61.972 0.357 1 95 11 11 VAL CB C 32.508 0.082 1 96 11 11 VAL CG1 C 21.257 0.168 2 97 11 11 VAL CG2 C 20.722 0.225 2 98 11 11 VAL N N 121.719 0.035 1 99 12 12 LYS H H 8.349 0.003 1 100 12 12 LYS N N 126.544 0.030 1 101 13 13 PRO HA H 4.459 0.004 1 102 13 13 PRO HB2 H 2.272 0.006 2 103 13 13 PRO HB3 H 1.887 0.007 2 104 13 13 PRO HG2 H 1.982 0.004 2 105 13 13 PRO HD2 H 3.622 0.005 2 106 13 13 PRO HD3 H 3.812 0.006 2 107 13 13 PRO C C 177.038 0.000 1 108 13 13 PRO CA C 62.868 0.321 1 109 13 13 PRO CB C 32.182 0.095 1 110 13 13 PRO CG C 27.429 0.079 1 111 13 13 PRO CD C 50.695 0.105 1 112 14 14 THR H H 8.234 0.004 1 113 14 14 THR HA H 4.255 0.006 1 114 14 14 THR HB H 4.160 0.004 1 115 14 14 THR HG2 H 1.185 0.007 1 116 14 14 THR C C 174.477 0.000 1 117 14 14 THR CA C 61.813 0.265 1 118 14 14 THR CB C 69.675 0.282 1 119 14 14 THR CG2 C 21.821 0.000 1 120 14 14 THR N N 114.515 0.094 1 121 15 15 GLN H H 8.380 0.005 1 122 15 15 GLN HA H 4.346 0.006 1 123 15 15 GLN HB2 H 1.936 0.005 2 124 15 15 GLN HB3 H 2.044 0.005 2 125 15 15 GLN HG2 H 2.297 0.010 2 126 15 15 GLN HG3 H 2.293 0.011 2 127 15 15 GLN HE21 H 6.881 0.000 2 128 15 15 GLN HE22 H 7.559 0.002 2 129 15 15 GLN C C 175.452 0.000 1 130 15 15 GLN CA C 55.562 0.099 1 131 15 15 GLN CB C 29.535 0.612 1 132 15 15 GLN CG C 33.729 0.129 1 133 15 15 GLN N N 122.586 0.046 1 134 15 15 GLN NE2 N 112.371 0.012 1 135 16 16 GLN H H 8.457 0.004 1 136 16 16 GLN HA H 4.260 0.006 1 137 16 16 GLN HB2 H 1.982 0.005 2 138 16 16 GLN HB3 H 1.865 0.003 2 139 16 16 GLN HG2 H 2.271 0.007 2 140 16 16 GLN C C 175.050 0.000 1 141 16 16 GLN CA C 55.542 0.099 1 142 16 16 GLN CB C 29.726 0.087 1 143 16 16 GLN CG C 33.673 0.127 1 144 16 16 GLN N N 122.137 0.045 1 145 17 17 ALA H H 8.323 0.006 1 146 17 17 ALA HA H 4.311 0.006 1 147 17 17 ALA HB H 1.137 0.006 1 148 17 17 ALA C C 176.628 0.000 1 149 17 17 ALA CA C 51.712 0.095 1 150 17 17 ALA CB C 19.967 0.227 1 151 17 17 ALA N N 125.292 0.031 1 152 18 18 ARG H H 8.591 0.004 1 153 18 18 ARG HA H 4.621 0.005 1 154 18 18 ARG HB2 H 1.738 0.013 2 155 18 18 ARG HB3 H 1.625 0.004 2 156 18 18 ARG HG2 H 1.583 0.013 2 157 18 18 ARG HD2 H 3.089 0.004 2 158 18 18 ARG HD3 H 3.150 0.002 2 159 18 18 ARG CA C 53.226 0.049 1 160 18 18 ARG CB C 30.775 0.070 1 161 18 18 ARG CG C 26.841 0.110 1 162 18 18 ARG CD C 42.965 0.189 1 163 18 18 ARG N N 122.106 0.082 1 164 19 19 PRO HA H 4.584 0.011 1 165 19 19 PRO HB2 H 2.055 0.008 2 166 19 19 PRO HB3 H 1.626 0.012 2 167 19 19 PRO HG2 H 1.903 0.008 2 168 19 19 PRO HG3 H 1.903 0.008 2 169 19 19 PRO HD2 H 3.551 0.004 2 170 19 19 PRO HD3 H 3.736 0.005 2 171 19 19 PRO C C 176.098 0.000 1 172 19 19 PRO CA C 62.961 0.356 1 173 19 19 PRO CB C 32.145 0.119 1 174 19 19 PRO CG C 27.088 0.166 1 175 19 19 PRO CD C 50.838 0.090 1 176 20 20 THR H H 9.046 0.005 1 177 20 20 THR HA H 4.228 0.010 1 178 20 20 THR HB H 3.717 0.003 1 179 20 20 THR HG2 H 0.941 0.002 1 180 20 20 THR C C 172.413 0.000 1 181 20 20 THR CA C 62.891 0.289 1 182 20 20 THR CB C 71.036 0.196 1 183 20 20 THR CG2 C 20.893 0.083 1 184 20 20 THR N N 121.694 0.037 1 185 21 21 VAL H H 8.572 0.004 1 186 21 21 VAL HA H 4.547 0.008 1 187 21 21 VAL HB H 1.902 0.008 1 188 21 21 VAL HG1 H 0.755 0.009 1 189 21 21 VAL C C 175.345 0.000 1 190 21 21 VAL CA C 61.780 0.026 1 191 21 21 VAL CB C 32.259 0.067 1 192 21 21 VAL CG1 C 21.303 0.245 2 193 21 21 VAL N N 127.141 0.086 1 194 22 22 ILE H H 8.913 0.005 1 195 22 22 ILE HA H 4.293 0.005 1 196 22 22 ILE HB H 1.455 0.005 1 197 22 22 ILE HG12 H 0.967 0.005 2 198 22 22 ILE HG13 H 0.885 0.005 2 199 22 22 ILE HG2 H 0.936 0.005 1 200 22 22 ILE HD1 H 0.037 0.035 1 201 22 22 ILE C C 173.794 0.000 1 202 22 22 ILE CA C 59.451 0.267 1 203 22 22 ILE CB C 39.664 0.043 1 204 22 22 ILE CG1 C 27.130 0.091 1 205 22 22 ILE CG2 C 18.549 0.173 1 206 22 22 ILE CD1 C 10.967 0.109 1 207 22 22 ILE N N 130.341 0.019 1 208 23 23 ARG H H 8.595 0.004 1 209 23 23 ARG HA H 5.509 0.009 1 210 23 23 ARG HB2 H 1.580 0.006 2 211 23 23 ARG HB3 H 1.685 0.006 2 212 23 23 ARG HG2 H 1.384 0.007 2 213 23 23 ARG HG3 H 1.472 0.002 2 214 23 23 ARG HD2 H 3.006 0.013 2 215 23 23 ARG C C 174.125 0.000 1 216 23 23 ARG CA C 54.005 0.061 1 217 23 23 ARG CB C 34.584 0.102 1 218 23 23 ARG CG C 27.459 0.041 1 219 23 23 ARG CD C 43.282 0.147 1 220 23 23 ARG N N 125.596 0.070 1 221 24 24 TRP H H 9.098 0.005 1 222 24 24 TRP HA H 4.787 0.004 1 223 24 24 TRP HB2 H 2.639 0.010 2 224 24 24 TRP HB3 H 2.837 0.007 2 225 24 24 TRP HD1 H 6.769 0.003 1 226 24 24 TRP HE1 H 10.143 0.005 1 227 24 24 TRP HE3 H 5.854 0.001 1 228 24 24 TRP HZ2 H 7.233 0.005 1 229 24 24 TRP HZ3 H 6.322 0.001 1 230 24 24 TRP HH2 H 6.947 0.004 1 231 24 24 TRP C C 177.208 0.000 1 232 24 24 TRP CA C 55.974 0.099 1 233 24 24 TRP CB C 32.407 0.073 1 234 24 24 TRP N N 123.124 0.037 1 235 24 24 TRP NE1 N 129.392 0.023 1 236 25 25 SER H H 8.837 0.007 1 237 25 25 SER HA H 4.827 0.010 1 238 25 25 SER HB2 H 3.605 0.004 2 239 25 25 SER HB3 H 3.720 0.004 2 240 25 25 SER CA C 58.442 0.055 1 241 25 25 SER CB C 63.993 0.290 1 242 25 25 SER N N 123.623 0.058 1 243 26 26 GLU HA H 4.141 0.005 1 244 26 26 GLU HB2 H 2.050 0.007 2 245 26 26 GLU HB3 H 0.957 0.005 2 246 26 26 GLU HG2 H 1.622 0.005 2 247 26 26 GLU HG3 H 1.378 0.006 2 248 26 26 GLU C C 175.915 0.000 1 249 26 26 GLU CA C 55.264 0.087 1 250 26 26 GLU CB C 29.284 0.085 1 251 26 26 GLU CG C 35.053 0.073 1 252 27 27 GLY H H 8.434 0.005 1 253 27 27 GLY HA2 H 3.957 0.005 2 254 27 27 GLY HA3 H 4.264 0.008 2 255 27 27 GLY C C 173.380 0.000 1 256 27 27 GLY CA C 44.632 0.157 1 257 27 27 GLY N N 109.186 0.059 1 258 28 28 GLY H H 7.948 0.005 1 259 28 28 GLY HA2 H 4.067 0.007 2 260 28 28 GLY HA3 H 3.756 0.009 2 261 28 28 GLY C C 172.572 0.000 1 262 28 28 GLY CA C 43.697 0.153 1 263 28 28 GLY N N 106.478 0.022 1 264 29 29 LYS H H 10.077 0.004 1 265 29 29 LYS HA H 4.615 0.013 1 266 29 29 LYS HB2 H 1.908 0.007 2 267 29 29 LYS HB3 H 1.908 0.007 2 268 29 29 LYS HG2 H 1.490 0.009 2 269 29 29 LYS HG3 H 1.398 0.005 2 270 29 29 LYS HD2 H 1.652 0.004 2 271 29 29 LYS HD3 H 1.661 0.005 2 272 29 29 LYS HE2 H 2.959 0.004 2 273 29 29 LYS HE3 H 2.950 0.005 2 274 29 29 LYS C C 177.173 0.000 1 275 29 29 LYS CA C 57.951 0.089 1 276 29 29 LYS CB C 33.835 0.062 1 277 29 29 LYS CG C 25.201 0.068 1 278 29 29 LYS CD C 29.073 0.069 1 279 29 29 LYS CE C 41.814 0.151 1 280 29 29 LYS N N 120.742 0.031 1 281 30 30 GLU H H 8.810 0.005 1 282 30 30 GLU HA H 4.197 0.006 1 283 30 30 GLU HB2 H 1.915 0.008 2 284 30 30 GLU HB3 H 1.976 0.012 2 285 30 30 GLU HG2 H 2.086 0.005 2 286 30 30 GLU HG3 H 2.130 0.016 2 287 30 30 GLU C C 173.541 0.000 1 288 30 30 GLU CA C 55.980 0.070 1 289 30 30 GLU CB C 32.473 0.069 1 290 30 30 GLU CG C 36.831 0.054 1 291 30 30 GLU N N 121.578 0.053 1 292 31 31 VAL H H 7.704 0.006 1 293 31 31 VAL HA H 4.540 0.014 1 294 31 31 VAL HB H 0.838 0.010 1 295 31 31 VAL HG1 H 0.353 0.003 2 296 31 31 VAL HG2 H -0.416 0.006 2 297 31 31 VAL C C 173.552 0.000 1 298 31 31 VAL CA C 61.235 0.242 1 299 31 31 VAL CB C 35.261 0.071 1 300 31 31 VAL CG1 C 22.545 0.333 2 301 31 31 VAL CG2 C 19.834 0.339 2 302 31 31 VAL N N 124.182 0.031 1 303 32 32 PHE H H 8.856 0.006 1 304 32 32 PHE HA H 5.567 0.009 1 305 32 32 PHE HB2 H 2.808 0.010 2 306 32 32 PHE HB3 H 2.750 0.016 2 307 32 32 PHE HD1 H 7.009 0.002 3 308 32 32 PHE HD2 H 7.009 0.002 3 309 32 32 PHE HE1 H 7.340 0.002 3 310 32 32 PHE HE2 H 7.340 0.002 3 311 32 32 PHE C C 174.872 0.000 1 312 32 32 PHE CA C 54.985 0.152 1 313 32 32 PHE CB C 44.349 0.057 1 314 32 32 PHE N N 123.930 0.056 1 315 33 33 ILE H H 9.316 0.005 1 316 33 33 ILE HA H 5.480 0.003 1 317 33 33 ILE HB H 1.672 0.004 1 318 33 33 ILE HG12 H 1.434 0.010 2 319 33 33 ILE HG13 H 0.963 0.003 2 320 33 33 ILE HG2 H 0.776 0.005 1 321 33 33 ILE HG2 H 0.949 0.010 1 322 33 33 ILE HG2 H 0.776 0.005 1 323 33 33 ILE HD1 H 0.411 0.004 1 324 33 33 ILE HD1 H 0.785 0.005 1 325 33 33 ILE HD1 H 0.411 0.004 1 326 33 33 ILE C C 174.067 0.000 1 327 33 33 ILE CA C 59.509 0.241 1 328 33 33 ILE CB C 43.294 0.037 1 329 33 33 ILE CG1 C 27.969 0.098 1 330 33 33 ILE CG2 C 17.481 0.158 1 331 33 33 ILE CD1 C 15.331 0.247 1 332 33 33 ILE N N 116.493 0.041 1 333 34 34 SER H H 8.518 0.004 1 334 34 34 SER HA H 4.496 0.005 1 335 34 34 SER HB2 H 3.804 0.000 2 336 34 34 SER HB3 H 3.869 0.007 2 337 34 34 SER C C 170.691 0.000 1 338 34 34 SER CA C 57.343 0.077 1 339 34 34 SER CB C 67.249 0.029 1 340 34 34 SER N N 116.962 0.017 1 341 35 35 GLY H H 7.200 0.007 1 342 35 35 GLY HA2 H 3.272 0.006 2 343 35 35 GLY HA3 H 1.593 0.004 2 344 35 35 GLY C C 172.451 0.000 1 345 35 35 GLY CA C 45.061 0.080 1 346 35 35 GLY N N 106.806 0.071 1 347 36 36 SER H H 8.952 0.006 1 348 36 36 SER HA H 3.388 0.007 1 349 36 36 SER HB2 H 4.259 0.009 2 350 36 36 SER HB3 H 3.897 0.004 2 351 36 36 SER C C 177.094 0.000 1 352 36 36 SER CA C 60.882 0.115 1 353 36 36 SER CB C 61.978 0.388 1 354 36 36 SER N N 115.550 0.061 1 355 37 37 PHE H H 6.475 0.003 1 356 37 37 PHE HA H 4.461 0.004 1 357 37 37 PHE HB2 H 2.947 0.011 2 358 37 37 PHE HB3 H 2.550 0.011 2 359 37 37 PHE HD1 H 6.723 0.002 3 360 37 37 PHE HD2 H 6.723 0.002 3 361 37 37 PHE HE1 H 6.824 0.002 3 362 37 37 PHE HE2 H 6.824 0.002 3 363 37 37 PHE HZ H 6.580 0.001 1 364 37 37 PHE C C 175.254 0.000 1 365 37 37 PHE CA C 56.756 0.067 1 366 37 37 PHE CB C 37.763 0.047 1 367 37 37 PHE N N 118.633 0.052 1 368 38 38 ASN H H 6.610 0.005 1 369 38 38 ASN HA H 4.940 0.009 1 370 38 38 ASN HB2 H 3.141 0.009 2 371 38 38 ASN HB3 H 2.593 0.005 2 372 38 38 ASN HD21 H 6.312 0.005 2 373 38 38 ASN HD22 H 7.509 0.005 2 374 38 38 ASN C C 175.954 0.000 1 375 38 38 ASN CA C 51.281 0.119 1 376 38 38 ASN CB C 37.201 0.061 1 377 38 38 ASN N N 119.885 0.068 1 378 38 38 ASN ND2 N 106.420 0.155 1 379 39 39 ASN H H 7.822 0.005 1 380 39 39 ASN HA H 4.310 0.003 1 381 39 39 ASN HB2 H 3.091 0.005 2 382 39 39 ASN HB3 H 2.708 0.012 2 383 39 39 ASN HD21 H 6.875 0.001 2 384 39 39 ASN HD22 H 7.530 0.019 2 385 39 39 ASN C C 173.171 0.000 1 386 39 39 ASN CA C 54.788 0.084 1 387 39 39 ASN CB C 36.994 0.098 1 388 39 39 ASN N N 117.264 0.058 1 389 39 39 ASN ND2 N 112.236 0.186 1 390 40 40 TRP H H 8.300 0.003 1 391 40 40 TRP HA H 4.001 0.007 1 392 40 40 TRP HB2 H 3.160 0.005 2 393 40 40 TRP HB3 H 3.086 0.007 2 394 40 40 TRP HD1 H 6.836 0.002 1 395 40 40 TRP HE1 H 10.089 0.003 1 396 40 40 TRP HE3 H 7.017 0.001 1 397 40 40 TRP HZ2 H 7.080 0.002 1 398 40 40 TRP HZ3 H 6.471 0.002 1 399 40 40 TRP HH2 H 6.623 0.004 1 400 40 40 TRP C C 177.457 0.000 1 401 40 40 TRP CA C 57.585 0.100 1 402 40 40 TRP CB C 24.787 0.077 1 403 40 40 TRP N N 113.463 0.019 1 404 40 40 TRP NE1 N 128.835 0.023 1 405 41 41 SER H H 7.549 0.008 1 406 41 41 SER HA H 4.216 0.018 1 407 41 41 SER HB2 H 3.905 0.009 2 408 41 41 SER HB3 H 3.905 0.009 2 409 41 41 SER C C 174.913 0.000 1 410 41 41 SER CA C 60.460 0.256 1 411 41 41 SER CB C 64.591 0.228 1 412 41 41 SER N N 113.321 0.082 1 413 42 42 THR H H 7.088 0.004 1 414 42 42 THR HA H 4.576 0.003 1 415 42 42 THR HB H 3.993 0.003 1 416 42 42 THR HG2 H 1.094 0.004 1 417 42 42 THR C C 174.798 0.000 1 418 42 42 THR CA C 59.920 0.271 1 419 42 42 THR CB C 71.457 0.077 1 420 42 42 THR CG2 C 21.049 0.162 1 421 42 42 THR N N 112.097 0.044 1 422 43 43 LYS H H 8.466 0.011 1 423 43 43 LYS HA H 4.672 0.006 1 424 43 43 LYS HB2 H 1.386 0.003 2 425 43 43 LYS HB3 H 1.215 0.010 2 426 43 43 LYS HG2 H 1.290 0.007 2 427 43 43 LYS HG3 H 0.891 0.007 2 428 43 43 LYS HD2 H 0.603 0.005 2 429 43 43 LYS HD3 H 0.603 0.005 2 430 43 43 LYS HE2 H 1.886 0.004 2 431 43 43 LYS HE3 H 1.362 0.013 2 432 43 43 LYS C C 174.839 0.000 1 433 43 43 LYS CA C 55.293 0.085 1 434 43 43 LYS CB C 33.338 0.096 1 435 43 43 LYS CG C 24.705 0.063 1 436 43 43 LYS CD C 29.104 0.076 1 437 43 43 LYS CE C 40.419 0.018 1 438 43 43 LYS N N 122.104 0.010 1 439 44 44 ILE H H 9.596 0.005 1 440 44 44 ILE HA H 4.628 0.004 1 441 44 44 ILE HB H 1.918 0.006 1 442 44 44 ILE HG12 H 1.560 0.005 2 443 44 44 ILE HG2 H 1.144 0.007 1 444 44 44 ILE HD1 H 0.899 0.002 1 445 44 44 ILE CA C 58.572 0.048 1 446 44 44 ILE CB C 40.104 0.051 1 447 44 44 ILE CG2 C 16.380 0.337 1 448 44 44 ILE CD1 C 14.590 0.249 1 449 44 44 ILE N N 128.655 0.054 1 450 45 45 PRO HA H 4.305 0.007 1 451 45 45 PRO HB2 H 1.779 0.014 2 452 45 45 PRO HB3 H 2.084 0.006 2 453 45 45 PRO HG2 H 2.148 0.006 2 454 45 45 PRO HG3 H 2.236 0.009 2 455 45 45 PRO HD2 H 3.969 0.009 2 456 45 45 PRO HD3 H 4.127 0.005 2 457 45 45 PRO C C 174.315 0.000 1 458 45 45 PRO CA C 62.731 0.318 1 459 45 45 PRO CB C 32.246 0.156 1 460 45 45 PRO CG C 27.177 0.062 1 461 45 45 PRO CD C 51.082 0.109 1 462 46 46 LEU H H 8.157 0.006 1 463 46 46 LEU HA H 4.513 0.006 1 464 46 46 LEU HB2 H 1.776 0.007 2 465 46 46 LEU HB3 H 1.209 0.013 2 466 46 46 LEU HG H 1.668 0.006 1 467 46 46 LEU HD1 H 0.866 0.002 1 468 46 46 LEU HD2 H 0.824 0.005 1 469 46 46 LEU CA C 55.553 0.108 1 470 46 46 LEU CB C 42.810 0.035 1 471 46 46 LEU CG C 31.356 0.053 1 472 46 46 LEU CD1 C 25.298 0.015 2 473 46 46 LEU CD2 C 26.212 0.072 2 474 46 46 LEU N N 122.198 0.067 1 475 47 47 ILE HA H 4.350 0.008 1 476 47 47 ILE HB H 1.836 0.007 1 477 47 47 ILE HG12 H 1.309 0.005 2 478 47 47 ILE HG13 H 1.433 0.001 2 479 47 47 ILE HG2 H 0.874 0.006 1 480 47 47 ILE HD1 H 0.788 0.005 1 481 47 47 ILE C C 175.903 0.000 1 482 47 47 ILE CA C 59.414 0.235 1 483 47 47 ILE CB C 39.396 0.082 1 484 47 47 ILE CG1 C 27.430 0.165 1 485 47 47 ILE CG2 C 18.133 0.152 1 486 47 47 ILE CD1 C 12.574 0.198 1 487 48 48 LYS H H 8.661 0.006 1 488 48 48 LYS HA H 3.906 0.013 1 489 48 48 LYS HB2 H 1.560 0.009 2 490 48 48 LYS HB3 H 1.233 0.009 2 491 48 48 LYS HG2 H 0.579 0.008 2 492 48 48 LYS HG3 H 0.949 0.005 2 493 48 48 LYS HD2 H 1.239 0.004 2 494 48 48 LYS HD3 H 1.239 0.004 2 495 48 48 LYS HE2 H 2.806 0.008 2 496 48 48 LYS HE3 H 2.719 0.003 2 497 48 48 LYS C C 176.252 0.000 1 498 48 48 LYS CA C 56.702 0.148 1 499 48 48 LYS CB C 32.596 0.193 1 500 48 48 LYS CG C 24.598 0.227 1 501 48 48 LYS CD C 28.626 0.106 1 502 48 48 LYS CE C 41.755 0.080 1 503 48 48 LYS N N 128.033 0.025 1 504 49 49 SER H H 8.638 0.012 1 505 49 49 SER HA H 4.367 0.005 1 506 49 49 SER HB2 H 3.497 0.003 2 507 49 49 SER HB3 H 3.497 0.003 2 508 49 49 SER CA C 56.282 0.010 1 509 49 49 SER CB C 62.849 0.280 1 510 49 49 SER N N 122.194 0.094 1 511 50 50 HIS HA H 4.042 0.004 1 512 50 50 HIS HB2 H 3.182 0.005 2 513 50 50 HIS HB3 H 3.333 0.003 2 514 50 50 HIS HD2 H 7.002 0.008 1 515 50 50 HIS CA C 57.984 0.060 1 516 50 50 HIS CB C 27.897 0.059 1 517 51 51 ASN HA H 4.715 0.010 1 518 51 51 ASN HB2 H 2.870 0.007 2 519 51 51 ASN HB3 H 2.645 0.010 2 520 51 51 ASN HD21 H 6.856 0.005 2 521 51 51 ASN HD22 H 7.584 0.005 2 522 51 51 ASN C C 174.091 0.000 1 523 51 51 ASN CA C 53.776 0.070 1 524 51 51 ASN CB C 39.134 0.123 1 525 51 51 ASN ND2 N 113.624 0.160 1 526 52 52 ASP H H 8.031 0.004 1 527 52 52 ASP HA H 4.962 0.005 1 528 52 52 ASP HB2 H 2.605 0.004 2 529 52 52 ASP HB3 H 2.518 0.008 2 530 52 52 ASP C C 174.069 0.000 1 531 52 52 ASP CA C 53.544 0.063 1 532 52 52 ASP CB C 43.556 0.173 1 533 52 52 ASP N N 119.149 0.021 1 534 53 53 PHE H H 8.534 0.004 1 535 53 53 PHE HA H 5.150 0.006 1 536 53 53 PHE HB2 H 2.859 0.013 2 537 53 53 PHE HB3 H 2.958 0.007 2 538 53 53 PHE HD1 H 7.096 0.002 3 539 53 53 PHE HD2 H 7.096 0.002 3 540 53 53 PHE HE1 H 7.203 0.002 3 541 53 53 PHE HE2 H 7.203 0.002 3 542 53 53 PHE HZ H 6.767 0.003 1 543 53 53 PHE C C 175.583 0.000 1 544 53 53 PHE CA C 57.372 0.070 1 545 53 53 PHE CB C 41.891 0.125 1 546 53 53 PHE N N 118.169 0.068 1 547 54 54 VAL H H 9.324 0.004 1 548 54 54 VAL HA H 5.325 0.003 1 549 54 54 VAL HB H 1.863 0.009 1 550 54 54 VAL HG1 H 0.805 0.002 2 551 54 54 VAL CA C 60.134 0.334 1 552 54 54 VAL CB C 36.749 0.040 1 553 54 54 VAL CG1 C 21.485 0.305 2 554 54 54 VAL N N 118.983 0.051 1 555 55 55 ALA HA H 4.707 0.004 1 556 55 55 ALA HB H 1.190 0.003 1 557 55 55 ALA C C 174.786 0.000 1 558 55 55 ALA CA C 50.887 0.122 1 559 55 55 ALA CB C 21.688 0.178 1 560 56 56 ILE H H 8.239 0.005 1 561 56 56 ILE HA H 4.552 0.008 1 562 56 56 ILE HB H 1.617 0.009 1 563 56 56 ILE HG12 H 1.409 0.006 2 564 56 56 ILE HG2 H 0.631 0.002 1 565 56 56 ILE HD1 H 0.763 0.011 1 566 56 56 ILE C C 175.419 0.000 1 567 56 56 ILE CA C 60.922 0.173 1 568 56 56 ILE CB C 38.491 0.152 1 569 56 56 ILE CG1 C 27.766 0.130 1 570 56 56 ILE CG2 C 17.987 0.084 1 571 56 56 ILE N N 120.457 0.038 1 572 57 57 LEU H H 8.828 0.005 1 573 57 57 LEU HA H 4.506 0.003 1 574 57 57 LEU HB2 H 0.762 0.006 2 575 57 57 LEU HB3 H 1.059 0.009 2 576 57 57 LEU HG H 1.119 0.008 1 577 57 57 LEU HD1 H 0.099 0.004 1 578 57 57 LEU HD2 H 0.443 0.008 1 579 57 57 LEU C C 175.108 0.000 1 580 57 57 LEU CA C 52.742 0.103 1 581 57 57 LEU CB C 45.170 0.028 1 582 57 57 LEU CG C 26.677 0.200 1 583 57 57 LEU CD1 C 25.859 0.040 2 584 57 57 LEU CD2 C 23.657 0.279 2 585 57 57 LEU N N 127.392 0.073 1 586 58 58 ASP H H 8.571 0.005 1 587 58 58 ASP HA H 4.628 0.011 1 588 58 58 ASP HB2 H 2.360 0.005 2 589 58 58 ASP HB3 H 2.360 0.005 2 590 58 58 ASP C C 175.066 0.000 1 591 58 58 ASP CA C 52.941 0.096 1 592 58 58 ASP CB C 39.707 0.107 1 593 58 58 ASP N N 124.255 0.079 1 594 59 59 LEU H H 7.681 0.003 1 595 59 59 LEU HA H 4.535 0.007 1 596 59 59 LEU HB2 H 0.680 0.007 2 597 59 59 LEU HB3 H 1.512 0.006 2 598 59 59 LEU HG H 0.969 0.008 1 599 59 59 LEU HD1 H 0.177 0.006 1 600 59 59 LEU HD2 H -0.322 0.004 1 601 59 59 LEU CA C 50.873 0.063 1 602 59 59 LEU CB C 43.034 0.116 1 603 59 59 LEU CG C 25.767 0.072 1 604 59 59 LEU CD1 C 24.725 0.003 2 605 59 59 LEU CD2 C 22.428 0.244 2 606 59 59 LEU N N 124.092 0.023 1 607 60 60 PRO HA H 4.601 0.010 1 608 60 60 PRO HB2 H 2.070 0.007 2 609 60 60 PRO HB3 H 2.315 0.012 2 610 60 60 PRO HG2 H 2.101 0.004 2 611 60 60 PRO HG3 H 2.018 0.016 2 612 60 60 PRO HD2 H 3.225 0.006 2 613 60 60 PRO HD3 H 3.784 0.009 2 614 60 60 PRO C C 175.599 0.000 1 615 60 60 PRO CA C 61.482 0.098 1 616 60 60 PRO CB C 32.668 0.122 1 617 60 60 PRO CG C 27.047 0.118 1 618 60 60 PRO CD C 50.348 0.073 1 619 61 61 GLU H H 8.500 0.005 1 620 61 61 GLU HA H 3.859 0.004 1 621 61 61 GLU HB2 H 1.933 0.005 2 622 61 61 GLU HB3 H 1.933 0.005 2 623 61 61 GLU HG2 H 2.150 0.005 2 624 61 61 GLU HG3 H 2.361 0.006 2 625 61 61 GLU C C 176.121 0.000 1 626 61 61 GLU CA C 57.458 0.091 1 627 61 61 GLU CB C 30.249 0.062 1 628 61 61 GLU CG C 36.591 0.110 1 629 61 61 GLU N N 119.164 0.031 1 630 62 62 GLY H H 8.845 0.005 1 631 62 62 GLY HA2 H 4.299 0.005 2 632 62 62 GLY HA3 H 3.664 0.005 2 633 62 62 GLY C C 171.313 0.000 1 634 62 62 GLY CA C 43.469 0.130 1 635 62 62 GLY N N 111.529 0.027 1 636 63 63 GLU H H 8.015 0.005 1 637 63 63 GLU HA H 4.782 0.004 1 638 63 63 GLU HB2 H 1.737 0.004 2 639 63 63 GLU HB3 H 1.737 0.004 2 640 63 63 GLU HG2 H 1.848 0.004 2 641 63 63 GLU HG3 H 1.741 0.004 2 642 63 63 GLU C C 175.530 0.000 1 643 63 63 GLU CA C 54.978 0.072 1 644 63 63 GLU CB C 31.383 0.076 1 645 63 63 GLU CG C 36.910 0.097 1 646 63 63 GLU N N 119.100 0.049 1 647 64 64 HIS H H 8.830 0.004 1 648 64 64 HIS HA H 4.817 0.011 1 649 64 64 HIS HB2 H 2.902 0.010 2 650 64 64 HIS HB3 H 2.855 0.016 2 651 64 64 HIS HD2 H 6.677 0.012 1 652 64 64 HIS HE1 H 7.590 0.001 1 653 64 64 HIS C C 174.358 0.000 1 654 64 64 HIS CA C 54.970 0.075 1 655 64 64 HIS CB C 34.109 0.046 1 656 64 64 HIS N N 121.786 0.026 1 657 65 65 GLN H H 8.637 0.005 1 658 65 65 GLN HA H 5.761 0.005 1 659 65 65 GLN HB2 H 2.288 0.009 2 660 65 65 GLN HB3 H 1.955 0.005 2 661 65 65 GLN HG2 H 2.222 0.007 2 662 65 65 GLN HG3 H 2.628 0.004 2 663 65 65 GLN HE21 H 6.827 0.005 2 664 65 65 GLN HE22 H 7.627 0.040 2 665 65 65 GLN C C 175.833 0.000 1 666 65 65 GLN CA C 53.833 0.095 1 667 65 65 GLN CB C 32.265 0.057 1 668 65 65 GLN CG C 34.685 0.105 1 669 65 65 GLN N N 121.667 0.075 1 670 65 65 GLN NE2 N 111.538 0.121 1 671 66 66 TYR H H 8.894 0.004 1 672 66 66 TYR HA H 5.175 0.007 1 673 66 66 TYR HB2 H 2.873 0.006 2 674 66 66 TYR HB3 H 2.900 0.016 2 675 66 66 TYR HD1 H 6.416 0.002 3 676 66 66 TYR HD2 H 6.416 0.002 3 677 66 66 TYR HE1 H 6.695 0.009 3 678 66 66 TYR HE2 H 6.695 0.009 3 679 66 66 TYR C C 171.751 0.000 1 680 66 66 TYR CA C 56.983 0.078 1 681 66 66 TYR CB C 40.730 0.061 1 682 66 66 TYR N N 116.908 0.064 1 683 67 67 LYS H H 8.927 0.009 1 684 67 67 LYS HA H 4.633 0.007 1 685 67 67 LYS HB2 H 2.332 0.014 2 686 67 67 LYS HB3 H 2.332 0.014 2 687 67 67 LYS HG2 H 2.276 0.016 2 688 67 67 LYS HG3 H 1.887 0.007 2 689 67 67 LYS HD2 H 1.872 0.006 2 690 67 67 LYS HD3 H 2.175 0.005 2 691 67 67 LYS HE2 H 2.791 0.004 2 692 67 67 LYS HE3 H 3.046 0.003 2 693 67 67 LYS C C 173.317 0.000 1 694 67 67 LYS CA C 56.876 0.068 1 695 67 67 LYS CB C 37.200 0.075 1 696 67 67 LYS CG C 29.500 0.137 1 697 67 67 LYS CD C 28.012 0.087 1 698 67 67 LYS CE C 42.799 0.014 1 699 67 67 LYS N N 118.307 0.043 1 700 68 68 PHE H H 8.436 0.003 1 701 68 68 PHE HA H 5.531 0.008 1 702 68 68 PHE HB2 H 2.683 0.011 2 703 68 68 PHE HB3 H 2.284 0.007 2 704 68 68 PHE HD1 H 7.180 0.002 3 705 68 68 PHE HD2 H 7.180 0.002 3 706 68 68 PHE HE1 H 7.536 0.003 3 707 68 68 PHE HE2 H 7.536 0.003 3 708 68 68 PHE HZ H 7.774 0.003 1 709 68 68 PHE C C 173.861 0.000 1 710 68 68 PHE CA C 56.948 0.092 1 711 68 68 PHE CB C 41.272 0.082 1 712 68 68 PHE N N 118.691 0.028 1 713 69 69 PHE H H 9.000 0.004 1 714 69 69 PHE HA H 4.723 0.006 1 715 69 69 PHE HB2 H 2.372 0.006 2 716 69 69 PHE HB3 H 1.082 0.008 2 717 69 69 PHE HD1 H 5.665 0.007 3 718 69 69 PHE HD2 H 5.665 0.007 3 719 69 69 PHE HE1 H 6.732 0.003 3 720 69 69 PHE HE2 H 6.732 0.003 3 721 69 69 PHE HZ H 6.888 0.001 1 722 69 69 PHE C C 174.574 0.000 1 723 69 69 PHE CA C 55.836 0.091 1 724 69 69 PHE CB C 40.156 0.100 1 725 69 69 PHE N N 125.718 0.028 1 726 70 70 VAL H H 8.688 0.003 1 727 70 70 VAL HA H 4.323 0.005 1 728 70 70 VAL HB H 1.518 0.005 1 729 70 70 VAL HG1 H 0.621 0.004 2 730 70 70 VAL HG2 H -0.260 0.008 2 731 70 70 VAL C C 175.641 0.000 1 732 70 70 VAL CA C 60.508 0.245 1 733 70 70 VAL CB C 33.470 0.046 1 734 70 70 VAL CG1 C 20.474 0.275 2 735 70 70 VAL CG2 C 20.185 0.168 2 736 70 70 VAL N N 126.808 0.049 1 737 71 71 ASP H H 8.890 0.004 1 738 71 71 ASP HA H 4.235 0.004 1 739 71 71 ASP HB2 H 2.696 0.008 2 740 71 71 ASP HB3 H 2.499 0.008 2 741 71 71 ASP C C 176.119 0.000 1 742 71 71 ASP CA C 55.649 0.102 1 743 71 71 ASP CB C 39.629 0.087 1 744 71 71 ASP N N 128.747 0.029 1 745 72 72 GLY H H 7.437 0.005 1 746 72 72 GLY HA2 H 3.849 0.006 2 747 72 72 GLY HA3 H 2.923 0.005 2 748 72 72 GLY C C 173.149 0.000 1 749 72 72 GLY CA C 45.255 0.186 1 750 72 72 GLY N N 100.856 0.046 1 751 73 73 GLN H H 6.923 0.004 1 752 73 73 GLN HA H 4.480 0.007 1 753 73 73 GLN HB2 H 1.956 0.004 2 754 73 73 GLN HB3 H 1.731 0.005 2 755 73 73 GLN HG2 H 2.213 0.004 2 756 73 73 GLN HG3 H 2.134 0.005 2 757 73 73 GLN HE21 H 6.819 0.006 2 758 73 73 GLN HE22 H 7.526 0.010 2 759 73 73 GLN C C 173.981 0.000 1 760 73 73 GLN CA C 53.285 0.120 1 761 73 73 GLN CB C 31.910 0.105 1 762 73 73 GLN CG C 32.938 0.047 1 763 73 73 GLN N N 117.716 0.064 1 764 73 73 GLN NE2 N 111.984 0.058 1 765 74 74 TRP H H 8.836 0.005 1 766 74 74 TRP HA H 5.813 0.006 1 767 74 74 TRP HB2 H 3.064 0.007 2 768 74 74 TRP HB3 H 3.291 0.004 2 769 74 74 TRP HD1 H 7.476 0.000 1 770 74 74 TRP HE1 H 10.036 0.004 1 771 74 74 TRP HE3 H 7.687 0.002 1 772 74 74 TRP HZ2 H 7.054 0.003 1 773 74 74 TRP HZ3 H 6.946 0.002 1 774 74 74 TRP HH2 H 7.003 0.004 1 775 74 74 TRP C C 177.239 0.000 1 776 74 74 TRP CA C 56.788 0.071 1 777 74 74 TRP CB C 29.918 0.070 1 778 74 74 TRP N N 123.738 0.054 1 779 74 74 TRP NE1 N 130.187 0.025 1 780 75 75 VAL H H 10.049 0.006 1 781 75 75 VAL HA H 4.986 0.005 1 782 75 75 VAL HB H 2.309 0.003 1 783 75 75 VAL HG1 H 0.907 0.006 2 784 75 75 VAL HG2 H 0.774 0.007 2 785 75 75 VAL C C 172.903 0.000 1 786 75 75 VAL CA C 60.625 0.268 1 787 75 75 VAL CB C 36.654 0.073 1 788 75 75 VAL CG1 C 22.447 0.111 2 789 75 75 VAL CG2 C 21.002 0.232 2 790 75 75 VAL N N 121.900 0.048 1 791 76 76 HIS H H 7.758 0.003 1 792 76 76 HIS HA H 5.578 0.003 1 793 76 76 HIS HB2 H 3.198 0.005 2 794 76 76 HIS HB3 H 2.807 0.007 2 795 76 76 HIS HD2 H 6.513 0.004 1 796 76 76 HIS HE1 H 7.802 0.000 1 797 76 76 HIS C C 173.084 0.000 1 798 76 76 HIS CA C 54.260 0.058 1 799 76 76 HIS CB C 32.807 0.053 1 800 76 76 HIS N N 119.400 0.090 1 801 77 77 ASP H H 10.717 0.004 1 802 77 77 ASP HA H 5.104 0.008 1 803 77 77 ASP HB2 H 3.283 0.004 2 804 77 77 ASP HB3 H 2.980 0.008 2 805 77 77 ASP CA C 50.464 0.069 1 806 77 77 ASP CB C 42.269 0.080 1 807 77 77 ASP N N 121.057 0.075 1 808 78 78 PRO HA H 4.535 0.003 1 809 78 78 PRO HB2 H 2.083 0.011 2 810 78 78 PRO HB3 H 2.299 0.007 2 811 78 78 PRO HG2 H 1.908 0.011 2 812 78 78 PRO HG3 H 1.814 0.008 2 813 78 78 PRO HD2 H 3.998 0.004 2 814 78 78 PRO HD3 H 3.817 0.007 2 815 78 78 PRO C C 177.387 0.000 1 816 78 78 PRO CA C 63.597 0.282 1 817 78 78 PRO CB C 32.326 0.050 1 818 78 78 PRO CG C 26.780 0.118 1 819 78 78 PRO CD C 50.960 0.042 1 820 79 79 SER H H 8.853 0.004 1 821 79 79 SER HA H 4.477 0.006 1 822 79 79 SER HB2 H 3.861 0.007 2 823 79 79 SER HB3 H 3.999 0.006 2 824 79 79 SER C C 173.819 0.000 1 825 79 79 SER CA C 59.369 0.196 1 826 79 79 SER CB C 63.875 0.080 1 827 79 79 SER N N 116.058 0.038 1 828 80 80 GLU H H 7.332 0.003 1 829 80 80 GLU HA H 4.959 0.005 1 830 80 80 GLU HB2 H 1.809 0.005 2 831 80 80 GLU HB3 H 2.636 0.007 2 832 80 80 GLU HG2 H 2.226 0.006 2 833 80 80 GLU HG3 H 2.700 0.008 2 834 80 80 GLU CA C 53.401 0.043 1 835 80 80 GLU CB C 30.620 0.063 1 836 80 80 GLU CG C 35.123 0.024 1 837 80 80 GLU N N 122.620 0.035 1 838 81 81 PRO HA H 4.439 0.005 1 839 81 81 PRO HB2 H 2.364 0.005 2 840 81 81 PRO HB3 H 2.062 0.045 2 841 81 81 PRO HG2 H 2.199 0.006 2 842 81 81 PRO HG3 H 2.446 0.005 2 843 81 81 PRO HD2 H 4.015 0.004 2 844 81 81 PRO C C 177.020 0.000 1 845 81 81 PRO CA C 63.696 0.214 1 846 81 81 PRO CB C 28.219 0.059 1 847 82 82 VAL H H 8.221 0.004 1 848 82 82 VAL HA H 5.467 0.004 1 849 82 82 VAL HB H 1.934 0.004 1 850 82 82 VAL HG1 H 0.851 0.021 2 851 82 82 VAL HG2 H 0.770 0.004 2 852 82 82 VAL C C 175.787 0.000 1 853 82 82 VAL CA C 58.599 0.068 1 854 82 82 VAL CB C 36.758 0.066 1 855 82 82 VAL CG1 C 22.771 0.318 2 856 82 82 VAL CG2 C 17.929 0.267 2 857 82 82 VAL N N 114.720 0.072 1 858 83 83 VAL H H 8.898 0.004 1 859 83 83 VAL HA H 4.410 0.009 1 860 83 83 VAL HB H 1.955 0.011 1 861 83 83 VAL HG1 H 0.780 0.006 2 862 83 83 VAL HG2 H 0.833 0.007 2 863 83 83 VAL C C 173.384 0.000 1 864 83 83 VAL CA C 59.533 0.388 1 865 83 83 VAL CB C 35.305 0.101 1 866 83 83 VAL CG1 C 20.964 0.048 2 867 83 83 VAL CG2 C 20.696 0.577 2 868 83 83 VAL N N 117.999 0.119 1 869 84 84 THR H H 8.309 0.004 1 870 84 84 THR HA H 4.751 0.007 1 871 84 84 THR HB H 3.905 0.007 1 872 84 84 THR HG2 H 1.105 0.004 1 873 84 84 THR C C 174.975 0.000 1 874 84 84 THR CA C 61.446 0.255 1 875 84 84 THR CB C 68.959 0.214 1 876 84 84 THR CG2 C 21.248 0.115 1 877 84 84 THR N N 120.469 0.018 1 878 85 85 SER H H 9.137 0.006 1 879 85 85 SER HA H 4.533 0.004 1 880 85 85 SER HB2 H 4.145 0.003 2 881 85 85 SER HB3 H 3.763 0.002 2 882 85 85 SER CA C 57.027 0.061 1 883 85 85 SER CB C 65.264 0.258 1 884 85 85 SER N N 123.544 0.030 1 885 86 86 GLN HA H 4.092 0.004 1 886 86 86 GLN HB2 H 2.047 0.004 2 887 86 86 GLN HG2 H 2.372 0.006 2 888 86 86 GLN C C 176.451 0.000 1 889 86 86 GLN CA C 58.070 0.086 1 890 86 86 GLN CB C 28.135 0.106 1 891 86 86 GLN CG C 33.663 0.025 1 892 87 87 LEU H H 7.692 0.004 1 893 87 87 LEU HA H 4.259 0.003 1 894 87 87 LEU HB2 H 1.554 0.005 2 895 87 87 LEU HB3 H 1.404 0.009 2 896 87 87 LEU HG H 1.448 0.007 1 897 87 87 LEU HD1 H 0.699 0.002 1 898 87 87 LEU HD2 H 0.682 0.004 1 899 87 87 LEU C C 177.470 0.000 1 900 87 87 LEU CA C 54.650 0.064 1 901 87 87 LEU CB C 41.676 0.042 1 902 87 87 LEU CG C 26.996 0.063 1 903 87 87 LEU CD1 C 22.787 0.271 2 904 87 87 LEU CD2 C 24.738 0.027 2 905 87 87 LEU N N 117.032 0.050 1 906 88 88 GLY H H 7.932 0.003 1 907 88 88 GLY HA2 H 4.127 0.005 2 908 88 88 GLY HA3 H 3.469 0.004 2 909 88 88 GLY C C 174.029 0.000 1 910 88 88 GLY CA C 45.262 0.120 1 911 88 88 GLY N N 107.770 0.025 1 912 89 89 THR H H 7.148 0.004 1 913 89 89 THR HA H 4.259 0.006 1 914 89 89 THR HB H 3.895 0.004 1 915 89 89 THR HG2 H 0.877 0.007 1 916 89 89 THR C C 172.837 0.000 1 917 89 89 THR CA C 60.743 0.083 1 918 89 89 THR CB C 69.845 0.199 1 919 89 89 THR CG2 C 21.923 0.030 1 920 89 89 THR N N 112.596 0.018 1 921 90 90 ILE H H 8.514 0.006 1 922 90 90 ILE HA H 4.410 0.005 1 923 90 90 ILE HB H 1.338 0.007 1 924 90 90 ILE HG12 H 0.882 0.007 2 925 90 90 ILE HG13 H 1.357 0.002 2 926 90 90 ILE HG2 H 0.130 0.004 1 927 90 90 ILE HD1 H 0.619 0.003 1 928 90 90 ILE C C 175.007 0.000 1 929 90 90 ILE CA C 60.551 0.231 1 930 90 90 ILE CB C 38.935 0.051 1 931 90 90 ILE CG1 C 27.392 0.065 1 932 90 90 ILE CG2 C 16.847 0.203 1 933 90 90 ILE CD1 C 12.889 0.275 1 934 90 90 ILE N N 123.927 0.065 1 935 91 91 ASN H H 8.497 0.004 1 936 91 91 ASN HA H 5.287 0.004 1 937 91 91 ASN HB2 H 3.096 0.007 2 938 91 91 ASN HB3 H 2.366 0.012 2 939 91 91 ASN HD21 H 6.366 0.005 2 940 91 91 ASN HD22 H 7.764 0.005 2 941 91 91 ASN C C 175.916 0.000 1 942 91 91 ASN CA C 50.976 0.086 1 943 91 91 ASN CB C 42.176 0.104 1 944 91 91 ASN N N 123.450 0.072 1 945 91 91 ASN ND2 N 110.237 0.134 1 946 92 92 ASN H H 8.721 0.005 1 947 92 92 ASN HA H 5.611 0.006 1 948 92 92 ASN HB2 H 2.404 0.006 2 949 92 92 ASN HB3 H 1.122 0.005 2 950 92 92 ASN HD21 H 7.047 0.006 2 951 92 92 ASN HD22 H 8.126 0.006 2 952 92 92 ASN C C 173.765 0.000 1 953 92 92 ASN CA C 54.812 0.088 1 954 92 92 ASN CB C 41.743 0.100 1 955 92 92 ASN N N 115.675 0.033 1 956 92 92 ASN ND2 N 108.312 0.167 1 957 93 93 LEU H H 7.661 0.005 1 958 93 93 LEU HA H 5.337 0.004 1 959 93 93 LEU HB2 H 1.425 0.005 2 960 93 93 LEU HB3 H 1.218 0.006 2 961 93 93 LEU HG H 1.299 0.005 1 962 93 93 LEU HD1 H 0.777 0.005 1 963 93 93 LEU HD2 H 0.769 0.003 1 964 93 93 LEU C C 175.864 0.000 1 965 93 93 LEU CA C 53.522 0.077 1 966 93 93 LEU CB C 47.123 0.043 1 967 93 93 LEU CG C 27.410 0.082 1 968 93 93 LEU CD1 C 24.605 0.218 2 969 93 93 LEU CD2 C 25.619 0.160 2 970 93 93 LEU N N 120.001 0.033 1 971 94 94 ILE H H 9.282 0.006 1 972 94 94 ILE HA H 4.847 0.005 1 973 94 94 ILE HB H 2.085 0.004 1 974 94 94 ILE HG12 H 1.673 0.007 2 975 94 94 ILE HG13 H 1.016 0.014 2 976 94 94 ILE HG2 H 0.932 0.003 1 977 94 94 ILE HD1 H 0.771 0.003 1 978 94 94 ILE C C 172.078 0.000 1 979 94 94 ILE CA C 59.351 0.223 1 980 94 94 ILE CB C 42.091 0.053 1 981 94 94 ILE CG1 C 29.318 0.159 1 982 94 94 ILE CG2 C 16.721 0.316 1 983 94 94 ILE CD1 C 14.675 0.232 1 984 94 94 ILE N N 124.682 0.062 1 985 95 95 HIS H H 8.690 0.003 1 986 95 95 HIS HA H 5.110 0.004 1 987 95 95 HIS HB2 H 3.090 0.003 2 988 95 95 HIS HB3 H 2.923 0.005 2 989 95 95 HIS HD2 H 6.863 0.000 1 990 95 95 HIS HE1 H 7.979 0.000 1 991 95 95 HIS C C 174.655 0.000 1 992 95 95 HIS CA C 54.334 0.103 1 993 95 95 HIS CB C 31.399 0.111 1 994 95 95 HIS N N 126.782 0.054 1 995 96 96 VAL H H 9.082 0.006 1 996 96 96 VAL HA H 4.115 0.005 1 997 96 96 VAL HB H 2.392 0.007 1 998 96 96 VAL HG1 H 0.785 0.005 2 999 96 96 VAL HG2 H 0.956 0.005 2 1000 96 96 VAL C C 175.515 0.000 1 1001 96 96 VAL CA C 62.502 0.002 1 1002 96 96 VAL CB C 32.332 0.047 1 1003 96 96 VAL CG1 C 21.122 0.236 2 1004 96 96 VAL CG2 C 22.256 0.233 2 1005 96 96 VAL N N 128.616 0.090 1 1006 97 97 LYS H H 8.708 0.005 1 1007 97 97 LYS HA H 4.550 0.005 1 1008 97 97 LYS HB2 H 1.777 0.006 2 1009 97 97 LYS HB3 H 1.613 0.006 2 1010 97 97 LYS HG2 H 1.244 0.005 2 1011 97 97 LYS HG3 H 1.244 0.005 2 1012 97 97 LYS HD2 H 1.571 0.000 2 1013 97 97 LYS HD3 H 1.545 0.006 2 1014 97 97 LYS HE2 H 2.822 0.005 2 1015 97 97 LYS HE3 H 2.822 0.005 2 1016 97 97 LYS C C 176.019 0.000 1 1017 97 97 LYS CA C 55.091 0.093 1 1018 97 97 LYS CB C 34.588 0.042 1 1019 97 97 LYS CG C 24.717 0.032 1 1020 97 97 LYS CD C 28.968 0.076 1 1021 97 97 LYS CE C 41.706 0.145 1 1022 97 97 LYS N N 128.692 0.081 1 1023 98 98 LYS H H 8.717 0.004 1 1024 98 98 LYS HA H 4.122 0.005 1 1025 98 98 LYS HB2 H 1.751 0.009 2 1026 98 98 LYS HB3 H 1.647 0.007 2 1027 98 98 LYS HG2 H 1.392 0.008 2 1028 98 98 LYS HG3 H 1.392 0.008 2 1029 98 98 LYS HD2 H 1.647 0.002 2 1030 98 98 LYS HD3 H 1.647 0.002 2 1031 98 98 LYS HE2 H 2.951 0.005 2 1032 98 98 LYS HE3 H 2.951 0.005 2 1033 98 98 LYS C C 176.947 0.000 1 1034 98 98 LYS CA C 57.232 0.109 1 1035 98 98 LYS CB C 32.849 0.060 1 1036 98 98 LYS CG C 24.715 0.022 1 1037 98 98 LYS CD C 29.095 0.078 1 1038 98 98 LYS CE C 41.707 0.149 1 1039 98 98 LYS N N 122.635 0.022 1 1040 99 99 SER H H 8.393 0.006 1 1041 99 99 SER HA H 4.357 0.009 1 1042 99 99 SER HB2 H 3.732 0.004 2 1043 99 99 SER HB3 H 3.732 0.004 2 1044 99 99 SER C C 174.335 0.000 1 1045 99 99 SER CA C 58.240 0.107 1 1046 99 99 SER CB C 63.664 0.090 1 1047 99 99 SER N N 116.737 0.045 1 1048 100 100 ASP H H 8.288 0.013 1 1049 100 100 ASP HA H 4.526 0.008 1 1050 100 100 ASP HB2 H 2.511 0.011 2 1051 100 100 ASP HB3 H 2.485 0.007 2 1052 100 100 ASP C C 175.823 0.000 1 1053 100 100 ASP CA C 54.813 0.065 1 1054 100 100 ASP CB C 40.938 0.072 1 1055 100 100 ASP N N 122.287 0.085 1 1056 101 101 PHE H H 7.923 0.002 1 1057 101 101 PHE HA H 4.575 0.005 1 1058 101 101 PHE HB2 H 2.954 0.006 2 1059 101 101 PHE HB3 H 3.133 0.005 2 1060 101 101 PHE HD1 H 7.210 0.000 3 1061 101 101 PHE HD2 H 7.210 0.000 3 1062 101 101 PHE C C 175.279 0.000 1 1063 101 101 PHE CA C 57.462 0.082 1 1064 101 101 PHE CB C 39.557 0.063 1 1065 101 101 PHE N N 118.668 0.051 1 1066 102 102 GLU H H 8.138 0.005 1 1067 102 102 GLU HA H 4.180 0.005 1 1068 102 102 GLU HB2 H 1.815 0.005 2 1069 102 102 GLU HG2 H 2.017 0.007 2 1070 102 102 GLU HG3 H 2.092 0.010 2 1071 102 102 GLU C C 175.388 0.000 1 1072 102 102 GLU CA C 56.308 0.081 1 1073 102 102 GLU CB C 30.585 0.052 1 1074 102 102 GLU CG C 36.279 0.117 1 1075 102 102 GLU N N 122.081 0.069 1 1076 103 103 VAL H H 7.934 0.004 1 1077 103 103 VAL HA H 4.024 0.006 1 1078 103 103 VAL HB H 1.924 0.007 1 1079 103 103 VAL HG1 H 0.817 0.009 2 1080 103 103 VAL C C 175.359 0.000 1 1081 103 103 VAL CA C 61.673 0.189 1 1082 103 103 VAL CB C 33.098 0.122 1 1083 103 103 VAL CG1 C 20.897 0.458 2 1084 103 103 VAL N N 120.545 0.082 1 1085 104 104 PHE H H 8.340 0.005 1 1086 104 104 PHE HA H 4.695 0.009 1 1087 104 104 PHE HB2 H 3.206 0.005 2 1088 104 104 PHE HB3 H 2.873 0.006 2 1089 104 104 PHE HD1 H 7.212 0.004 3 1090 104 104 PHE HD2 H 7.212 0.004 3 1091 104 104 PHE C C 174.530 0.000 1 1092 104 104 PHE CA C 57.140 0.108 1 1093 104 104 PHE CB C 39.964 0.067 1 1094 104 104 PHE N N 124.359 0.039 1 1095 105 105 ASP H H 7.950 0.003 1 1096 105 105 ASP HA H 4.357 0.003 1 1097 105 105 ASP HB2 H 2.618 0.002 2 1098 105 105 ASP HB3 H 2.537 0.003 2 1099 105 105 ASP CA C 55.756 0.057 1 1100 105 105 ASP CB C 42.281 0.071 1 1101 105 105 ASP N N 127.042 0.032 1 stop_ save_