data_15013 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chimer between Spc-SH3 and P41 ; _BMRB_accession_number 15013 _BMRB_flat_file_name bmr15013.str _Entry_type original _Submission_date 2006-11-02 _Accession_date 2006-11-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chimer between Spc-SH3 and decapeptide P41 starting from circular permutant S19P20s' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'van Nuland' Nico A.J. . 2 Candel Adela M. . 3 Martinez Jose C. . 4 Conejero-Lara Francisco . . 5 Bruix Marta . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 453 "13C chemical shifts" 282 "15N chemical shifts" 78 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-05-10 original author . stop_ _Original_release_date 2007-05-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The high-resolution NMR structure of a single-chain chimeric protein mimicking a SH3-peptide complex.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17275816 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Candel Adela M. . 2 Conejero-Lara Francisco . . 3 Martinez Jose C. . 4 'van Nuland' Nico A.J. . 5 Bruix Marta . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 581 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 687 _Page_last 692 _Year 2007 _Details . loop_ _Keyword 'chimeric protein' NMR 'proline-rich peptide' 'protein structure' SH3 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SPCp41 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SPCp41 $SPCp41 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SPCp41 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SPCp41 _Molecular_mass 8470.656 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 77 _Mol_residue_sequence ; GAMGPREVTMKKGDILTLLN STNKDWWKVEVNDRQGFVPA AYVKKLDSGTGKELVLALYD YQESGDNAPSYSPPPPP ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 PRO 6 ARG 7 GLU 8 VAL 9 THR 10 MET 11 LYS 12 LYS 13 GLY 14 ASP 15 ILE 16 LEU 17 THR 18 LEU 19 LEU 20 ASN 21 SER 22 THR 23 ASN 24 LYS 25 ASP 26 TRP 27 TRP 28 LYS 29 VAL 30 GLU 31 VAL 32 ASN 33 ASP 34 ARG 35 GLN 36 GLY 37 PHE 38 VAL 39 PRO 40 ALA 41 ALA 42 TYR 43 VAL 44 LYS 45 LYS 46 LEU 47 ASP 48 SER 49 GLY 50 THR 51 GLY 52 LYS 53 GLU 54 LEU 55 VAL 56 LEU 57 ALA 58 LEU 59 TYR 60 ASP 61 TYR 62 GLN 63 GLU 64 SER 65 GLY 66 ASP 67 ASN 68 ALA 69 PRO 70 SER 71 TYR 72 SER 73 PRO 74 PRO 75 PRO 76 PRO 77 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15144 SH3_domain_from_chicken_alpha-spectrin 57.14 62 97.73 97.73 6.93e-22 BMRB 17915 SH3 57.14 62 97.73 97.73 6.93e-22 PDB 1AEY "Alpha-Spectrin Src Homology 3 Domain, Solution Nmr, 15 Structures" 57.14 62 97.73 97.73 6.93e-22 PDB 1M8M "Solid-State Mas Nmr Structure Of The A-Spectrin Sh3 Domain" 57.14 62 97.73 97.73 6.93e-22 PDB 1NEG "Crystal Structure Analysis Of N-And C-Terminal Labeled Sh3- Domain Of Alpha-Chicken Spectrin" 54.55 83 100.00 100.00 5.45e-21 PDB 1QKW "Alpha-Spectrin Src Homology 3 Domain, N47g Mutant In The Distal Loop" 55.84 62 97.67 97.67 9.61e-21 PDB 1SHG "Crystal Structure Of A Src-Homology 3 (Sh3) Domain" 57.14 62 97.73 97.73 6.93e-22 PDB 1TUC "Alpha-Spectrin Src Homology 3 Domain, Circular Permutant, Cut At S19-P20" 79.22 63 100.00 100.00 9.84e-36 PDB 1U06 "Crystal Structure Of Chicken Alpha-Spectrin Sh3 Domain" 57.14 62 97.73 97.73 6.93e-22 PDB 2F2V "Alpha-Spectrin Sh3 Domain A56g Mutant" 55.84 62 97.67 97.67 4.37e-21 PDB 2F2X "Alpha-Spectrin Sh3 Domain R21g Mutant" 55.84 62 97.67 97.67 1.85e-20 PDB 2JMC "Chimer Between Spc-Sh3 And P41" 100.00 77 100.00 100.00 1.07e-47 PDB 2LJ3 "Pfbd: High-Throughput Strategy Of Backbone Fold Determination For Small Well-Folded Proteins In Less Than A Day" 57.14 63 97.73 97.73 7.09e-22 PDB 2NUZ "Crystal Structure Of Alpha Spectrin Sh3 Domain Measured At Room Temperature" 57.14 62 97.73 97.73 6.93e-22 PDB 4F16 "Crystal Structure Of The Alpha Spectrin Sh3 Domain At Ph 5" 57.14 62 97.73 97.73 6.93e-22 PDB 4F17 "Crystal Structure Of The Alpha Spectrin Sh3 Domain At Ph 9" 57.14 62 97.73 97.73 6.93e-22 DBJ BAD52438 "non-erythrocytic spectrin alpha [Homo sapiens]" 55.84 2452 100.00 100.00 1.26e-20 DBJ BAD93097 "spectrin, alpha, non-erythrocytic 1 (alpha-fodrin) variant [Homo sapiens]" 55.84 2506 100.00 100.00 1.67e-20 DBJ BAG57892 "unnamed protein product [Homo sapiens]" 55.84 1312 100.00 100.00 1.55e-20 DBJ BAG62120 "unnamed protein product [Homo sapiens]" 55.84 1176 100.00 100.00 9.69e-21 DBJ BAG72795 "spectrin, alpha, non-erythrocytic 1 [synthetic construct]" 55.84 2472 100.00 100.00 1.20e-20 EMBL CAA29435 "unnamed protein product [Xenopus laevis]" 50.65 454 100.00 100.00 2.16e-17 EMBL CAA32663 "spectrin alpha chain, partial [Gallus gallus]" 55.84 2449 100.00 100.00 1.32e-20 EMBL CAF90367 "unnamed protein product [Tetraodon nigroviridis]" 55.84 1589 97.67 97.67 7.58e-19 EMBL CDQ79062 "unnamed protein product [Oncorhynchus mykiss]" 55.84 2460 100.00 100.00 2.22e-20 GB AAA51702 "alpha-fodrin, partial [Homo sapiens]" 55.84 920 100.00 100.00 2.48e-20 GB AAA51790 "nonerythroid alpha-spectrin [Homo sapiens]" 55.84 2472 100.00 100.00 1.20e-20 GB AAA52468 "alpha-fodrin, partial [Homo sapiens]" 55.84 920 100.00 100.00 2.48e-20 GB AAB41498 "alpha II spectrin [Homo sapiens]" 55.84 2477 100.00 100.00 1.21e-20 GB AAB60364 "alpha II spectrin, partial [Homo sapiens]" 55.84 719 100.00 100.00 1.69e-20 REF NP_001036003 "spectrin alpha chain, non-erythrocytic 1 [Gallus gallus]" 55.84 2477 100.00 100.00 1.37e-20 REF NP_001090674 "spectrin alpha chain, non-erythrocytic 1 [Xenopus (Silurana) tropicalis]" 55.84 2471 100.00 100.00 1.47e-20 REF NP_001091958 "spectrin alpha chain, non-erythrocytic 1 [Danio rerio]" 55.84 2480 100.00 100.00 1.77e-20 REF NP_001123910 "spectrin alpha chain, non-erythrocytic 1 isoform 1 [Homo sapiens]" 55.84 2477 100.00 100.00 1.21e-20 REF NP_001182461 "spectrin alpha chain, non-erythrocytic 1 isoform 3 [Homo sapiens]" 55.84 2452 100.00 100.00 1.26e-20 SP P07751 "RecName: Full=Spectrin alpha chain, non-erythrocytic 1; AltName: Full=Alpha-II spectrin; AltName: Full=Fodrin alpha chain" 55.84 2477 100.00 100.00 1.37e-20 SP Q13813 "RecName: Full=Spectrin alpha chain, non-erythrocytic 1; AltName: Full=Alpha-II spectrin; AltName: Full=Fodrin alpha chain; AltN" 55.84 2472 100.00 100.00 1.20e-20 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SPCp41 . . . . . . 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 $SPCp41 'recombinant technology' . . . . pETM11 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 $SPCp41 1 mM '[U-98% 13C; U-98% 15N]' glycine 20 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SPCp41 1 mM '[U-98% 15N]' glycine 20 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SPCp41 1 mM . glycine 20 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address 'T Goddard' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'P Guntert, C Mumenthaler and K Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'B Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Varian NMR System' _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . pH pressure 1 . atm temperature 303 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '3D HNCACB' '3D HNCO' '2D 1H-1H NOESY' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SPCp41 _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 3.849 0.02 . 2 1 1 GLY HA3 H 3.849 0.02 . 3 2 2 ALA H H 8.587 0.002 . 4 2 2 ALA HA H 4.359 0.001 . 5 2 2 ALA HB H 1.387 0.02 . 6 2 2 ALA N N 123.863 0.05 . 7 3 3 MET H H 8.460 0.02 . 8 3 3 MET HA H 4.534 0.02 . 9 3 3 MET HB2 H 2.015 0.002 . 10 3 3 MET HB3 H 2.101 0.02 . 11 3 3 MET HG2 H 2.568 0.02 . 12 3 3 MET HG3 H 2.621 0.02 . 13 3 3 MET C C 172.802 0.05 . 14 3 3 MET CA C 55.423 0.05 . 15 3 3 MET CB C 32.969 0.05 . 16 3 3 MET CG C 31.107 0.041 . 17 3 3 MET N N 119.757 0.05 . 18 4 4 GLY H H 8.472 0.178 . 19 4 4 GLY HA2 H 4.034 0.02 . 20 4 4 GLY HA3 H 4.162 0.02 . 21 4 4 GLY CA C 44.822 0.05 . 22 4 4 GLY N N 112.111 0.008 . 23 5 5 PRO HA H 4.458 0.02 . 24 5 5 PRO HB2 H 1.926 0.02 . 25 5 5 PRO HB3 H 2.282 0.002 . 26 5 5 PRO HG2 H 1.990 0.02 . 27 5 5 PRO HG3 H 1.990 0.02 . 28 5 5 PRO HD2 H 3.612 0.001 . 29 5 5 PRO HD3 H 3.612 0.001 . 30 5 5 PRO C C 177.247 0.05 . 31 5 5 PRO CA C 63.418 0.05 . 32 5 5 PRO CB C 32.457 0.05 . 33 5 5 PRO CG C 27.389 0.054 . 34 5 5 PRO CD C 50.152 0.042 . 35 6 6 ARG H H 8.495 0.003 . 36 6 6 ARG HA H 4.383 0.001 . 37 6 6 ARG HB2 H 1.795 0.02 . 38 6 6 ARG HB3 H 1.913 0.005 . 39 6 6 ARG HG2 H 1.654 0.02 . 40 6 6 ARG HG3 H 1.715 0.02 . 41 6 6 ARG HD2 H 3.220 0.004 . 42 6 6 ARG HD3 H 3.220 0.004 . 43 6 6 ARG HE H 7.183 0.006 . 44 6 6 ARG C C 176.122 0.05 . 45 6 6 ARG CA C 56.200 0.003 . 46 6 6 ARG CB C 30.942 0.013 . 47 6 6 ARG CG C 27.187 0.021 . 48 6 6 ARG CD C 43.673 0.036 . 49 6 6 ARG N N 120.801 0.032 . 50 6 6 ARG NE N 115.328 0.013 . 51 7 7 GLU H H 8.078 0.001 . 52 7 7 GLU HA H 4.593 0.02 . 53 7 7 GLU HB2 H 1.950 0.02 . 54 7 7 GLU HB3 H 2.084 0.02 . 55 7 7 GLU HG2 H 2.393 0.02 . 56 7 7 GLU HG3 H 2.393 0.02 . 57 7 7 GLU C C 176.109 0.05 . 58 7 7 GLU CA C 55.792 0.005 . 59 7 7 GLU CB C 30.050 0.001 . 60 7 7 GLU CG C 33.743 0.013 . 61 7 7 GLU N N 120.603 0.033 . 62 8 8 VAL H H 8.296 0.005 . 63 8 8 VAL HA H 4.096 0.001 . 64 8 8 VAL HB H 1.920 0.02 . 65 8 8 VAL HG1 H 0.753 0.02 . 66 8 8 VAL HG2 H 0.828 0.02 . 67 8 8 VAL C C 174.660 0.05 . 68 8 8 VAL CA C 62.866 0.001 . 69 8 8 VAL CB C 33.474 0.003 . 70 8 8 VAL CG1 C 21.125 0.099 . 71 8 8 VAL CG2 C 21.861 0.079 . 72 8 8 VAL N N 121.939 0.016 . 73 9 9 THR H H 7.972 0.023 . 74 9 9 THR HA H 4.803 0.02 . 75 9 9 THR HB H 4.063 0.001 . 76 9 9 THR HG2 H 1.136 0.02 . 77 9 9 THR C C 173.345 0.05 . 78 9 9 THR CA C 61.409 0.010 . 79 9 9 THR CB C 70.989 0.002 . 80 9 9 THR CG2 C 24.631 0.05 . 81 9 9 THR N N 120.018 0.036 . 82 10 10 MET H H 9.097 0.023 . 83 10 10 MET HA H 4.667 0.006 . 84 10 10 MET HB2 H 1.992 0.009 . 85 10 10 MET HB3 H 2.240 0.022 . 86 10 10 MET HG2 H 2.458 0.02 . 87 10 10 MET HG3 H 2.655 0.002 . 88 10 10 MET C C 173.829 0.05 . 89 10 10 MET CA C 55.224 0.031 . 90 10 10 MET CB C 36.409 0.05 . 91 10 10 MET CG C 32.477 0.030 . 92 10 10 MET N N 122.967 0.038 . 93 11 11 LYS H H 8.688 0.059 . 94 11 11 LYS HA H 4.871 0.001 . 95 11 11 LYS HB2 H 1.671 0.02 . 96 11 11 LYS HB3 H 1.704 0.02 . 97 11 11 LYS HG2 H 1.382 0.02 . 98 11 11 LYS HG3 H 1.406 0.02 . 99 11 11 LYS C C 175.497 0.05 . 100 11 11 LYS CA C 53.481 0.025 . 101 11 11 LYS CB C 34.507 0.007 . 102 11 11 LYS CG C 24.763 0.041 . 103 11 11 LYS CD C 29.089 0.030 . 104 11 11 LYS CE C 41.979 0.026 . 105 11 11 LYS N N 126.398 0.032 . 106 12 12 LYS H H 8.501 0.022 . 107 12 12 LYS HA H 3.295 0.002 . 108 12 12 LYS HB2 H 1.456 0.02 . 109 12 12 LYS HB3 H 1.610 0.02 . 110 12 12 LYS HG2 H 1.100 0.02 . 111 12 12 LYS HG3 H 1.166 0.02 . 112 12 12 LYS HD2 H 1.654 0.02 . 113 12 12 LYS HD3 H 1.654 0.02 . 114 12 12 LYS C C 177.341 0.05 . 115 12 12 LYS CA C 58.620 0.016 . 116 12 12 LYS CB C 32.722 0.014 . 117 12 12 LYS CG C 24.545 0.032 . 118 12 12 LYS CD C 29.750 0.060 . 119 12 12 LYS CE C 42.320 0.050 . 120 12 12 LYS N N 121.424 0.030 . 121 13 13 GLY H H 8.834 0.005 . 122 13 13 GLY HA2 H 3.522 0.001 . 123 13 13 GLY HA3 H 4.482 0.001 . 124 13 13 GLY C C 174.350 0.05 . 125 13 13 GLY CA C 45.024 0.002 . 126 13 13 GLY N N 115.551 0.021 . 127 14 14 ASP H H 8.489 0.007 . 128 14 14 ASP HA H 4.564 0.001 . 129 14 14 ASP HB2 H 2.615 0.02 . 130 14 14 ASP HB3 H 2.857 0.02 . 131 14 14 ASP C C 174.595 0.05 . 132 14 14 ASP CA C 55.453 0.003 . 133 14 14 ASP CB C 41.349 0.004 . 134 14 14 ASP N N 121.772 0.019 . 135 15 15 ILE H H 8.118 0.018 . 136 15 15 ILE HA H 5.071 0.02 . 137 15 15 ILE HB H 1.766 0.02 . 138 15 15 ILE HG12 H 1.103 0.02 . 139 15 15 ILE HG13 H 1.669 0.02 . 140 15 15 ILE HG2 H 0.888 0.02 . 141 15 15 ILE HD1 H 0.847 0.02 . 142 15 15 ILE C C 176.683 0.05 . 143 15 15 ILE CA C 60.407 0.012 . 144 15 15 ILE CB C 38.623 0.020 . 145 15 15 ILE CG1 C 28.160 0.051 . 146 15 15 ILE CG2 C 19.021 0.034 . 147 15 15 ILE CD1 C 12.954 0.05 . 148 15 15 ILE N N 120.153 0.034 . 149 16 16 LEU H H 9.280 0.007 . 150 16 16 LEU HA H 4.996 0.001 . 151 16 16 LEU HB2 H 1.425 0.02 . 152 16 16 LEU HB3 H 1.645 0.02 . 153 16 16 LEU HG H 1.584 0.02 . 154 16 16 LEU HD1 H 0.865 0.02 . 155 16 16 LEU HD2 H 0.893 0.02 . 156 16 16 LEU C C 175.911 0.05 . 157 16 16 LEU CA C 54.216 0.038 . 158 16 16 LEU CB C 44.419 0.006 . 159 16 16 LEU CG C 28.602 0.018 . 160 16 16 LEU CD2 C 27.891 0.05 . 161 16 16 LEU N N 126.959 0.018 . 162 17 17 THR H H 8.477 0.002 . 163 17 17 THR HA H 4.569 0.001 . 164 17 17 THR HB H 4.099 0.003 . 165 17 17 THR HG2 H 1.154 0.02 . 166 17 17 THR C C 173.933 0.05 . 167 17 17 THR CA C 63.734 0.018 . 168 17 17 THR CB C 69.962 0.005 . 169 17 17 THR N N 117.328 0.005 . 170 18 18 LEU H H 8.787 0.004 . 171 18 18 LEU HA H 4.407 0.002 . 172 18 18 LEU HB2 H 1.122 0.02 . 173 18 18 LEU HB3 H 1.770 0.02 . 174 18 18 LEU HG H 1.146 0.02 . 175 18 18 LEU HD1 H 0.391 0.02 . 176 18 18 LEU HD2 H 0.682 0.02 . 177 18 18 LEU C C 174.874 0.05 . 178 18 18 LEU CA C 54.703 0.016 . 179 18 18 LEU CB C 43.415 0.028 . 180 18 18 LEU CG C 26.964 0.030 . 181 18 18 LEU CD1 C 25.507 0.049 . 182 18 18 LEU CD2 C 24.015 0.041 . 183 18 18 LEU N N 129.268 0.022 . 184 19 19 LEU H H 8.973 0.003 . 185 19 19 LEU HA H 4.494 0.001 . 186 19 19 LEU HB2 H 1.155 0.02 . 187 19 19 LEU HB3 H 1.411 0.02 . 188 19 19 LEU HG H 1.407 0.001 . 189 19 19 LEU HD1 H 0.746 0.02 . 190 19 19 LEU HD2 H 0.704 0.02 . 191 19 19 LEU C C 177.750 0.05 . 192 19 19 LEU CA C 55.406 0.035 . 193 19 19 LEU CB C 43.213 0.017 . 194 19 19 LEU CG C 27.092 0.028 . 195 19 19 LEU CD1 C 25.978 0.027 . 196 19 19 LEU CD2 C 22.292 0.045 . 197 19 19 LEU N N 126.111 0.069 . 198 20 20 ASN H H 7.526 0.003 . 199 20 20 ASN HA H 4.710 0.02 . 200 20 20 ASN HB2 H 2.651 0.02 . 201 20 20 ASN HB3 H 2.795 0.02 . 202 20 20 ASN HD21 H 7.184 0.02 . 203 20 20 ASN HD22 H 7.916 0.02 . 204 20 20 ASN C C 174.573 0.05 . 205 20 20 ASN CA C 54.701 0.015 . 206 20 20 ASN CB C 41.354 0.021 . 207 20 20 ASN N N 114.046 0.012 . 208 20 20 ASN ND2 N 114.763 0.05 . 209 21 21 SER H H 9.063 0.006 . 210 21 21 SER HA H 3.950 0.001 . 211 21 21 SER HB2 H 2.032 0.02 . 212 21 21 SER HB3 H 2.878 0.02 . 213 21 21 SER C C 173.723 0.05 . 214 21 21 SER CA C 57.066 0.005 . 215 21 21 SER CB C 62.415 0.053 . 216 21 21 SER N N 123.165 0.024 . 217 22 22 THR H H 8.166 0.011 . 218 22 22 THR HA H 3.973 0.001 . 219 22 22 THR HB H 4.273 0.02 . 220 22 22 THR HG2 H 1.307 0.02 . 221 22 22 THR C C 175.474 0.05 . 222 22 22 THR CA C 65.615 0.008 . 223 22 22 THR CB C 69.709 0.026 . 224 22 22 THR N N 115.378 0.007 . 225 23 23 ASN H H 8.622 0.009 . 226 23 23 ASN HA H 4.832 0.001 . 227 23 23 ASN HB2 H 2.853 0.02 . 228 23 23 ASN HB3 H 3.832 0.001 . 229 23 23 ASN HD21 H 7.484 0.02 . 230 23 23 ASN HD22 H 7.930 0.02 . 231 23 23 ASN C C 174.922 0.05 . 232 23 23 ASN CA C 53.471 0.005 . 233 23 23 ASN CB C 40.374 0.016 . 234 23 23 ASN N N 122.914 0.019 . 235 23 23 ASN ND2 N 114.775 0.05 . 236 24 24 LYS H H 8.485 0.006 . 237 24 24 LYS HA H 4.265 0.02 . 238 24 24 LYS HB2 H 1.796 0.02 . 239 24 24 LYS HB3 H 1.841 0.02 . 240 24 24 LYS HG2 H 1.442 0.001 . 241 24 24 LYS HG3 H 1.442 0.001 . 242 24 24 LYS HD2 H 1.695 0.02 . 243 24 24 LYS HD3 H 1.695 0.02 . 244 24 24 LYS HE2 H 3.037 0.02 . 245 24 24 LYS HE3 H 3.037 0.02 . 246 24 24 LYS C C 176.547 0.05 . 247 24 24 LYS CA C 58.469 0.022 . 248 24 24 LYS CB C 32.784 0.002 . 249 24 24 LYS CG C 24.519 0.030 . 250 24 24 LYS CD C 29.544 0.061 . 251 24 24 LYS CE C 42.422 0.053 . 252 24 24 LYS N N 121.275 0.020 . 253 25 25 ASP H H 8.326 0.017 . 254 25 25 ASP HA H 4.524 0.002 . 255 25 25 ASP HB2 H 1.955 0.02 . 256 25 25 ASP HB3 H 2.801 0.001 . 257 25 25 ASP C C 176.916 0.05 . 258 25 25 ASP CA C 55.596 0.015 . 259 25 25 ASP CB C 43.386 0.002 . 260 25 25 ASP N N 115.342 0.011 . 261 26 26 TRP H H 8.104 0.005 . 262 26 26 TRP HA H 5.132 0.02 . 263 26 26 TRP HB2 H 2.865 0.001 . 264 26 26 TRP HB3 H 2.972 0.02 . 265 26 26 TRP HD1 H 7.139 0.02 . 266 26 26 TRP HE1 H 9.925 0.02 . 267 26 26 TRP HE3 H 6.950 0.02 . 268 26 26 TRP HZ2 H 7.057 0.02 . 269 26 26 TRP HZ3 H 6.756 0.02 . 270 26 26 TRP HH2 H 7.235 0.001 . 271 26 26 TRP C C 174.490 0.05 . 272 26 26 TRP CA C 55.890 0.052 . 273 26 26 TRP CB C 33.085 0.045 . 274 26 26 TRP N N 121.794 0.025 . 275 26 26 TRP NE1 N 128.806 0.05 . 276 27 27 TRP H H 9.530 0.004 . 277 27 27 TRP HA H 5.511 0.002 . 278 27 27 TRP HB2 H 2.804 0.002 . 279 27 27 TRP HB3 H 2.967 0.02 . 280 27 27 TRP HD1 H 7.555 0.02 . 281 27 27 TRP HE1 H 9.272 0.02 . 282 27 27 TRP HE3 H 7.091 0.002 . 283 27 27 TRP HZ2 H 7.547 0.02 . 284 27 27 TRP HZ3 H 6.715 0.02 . 285 27 27 TRP HH2 H 7.211 0.02 . 286 27 27 TRP C C 174.485 0.05 . 287 27 27 TRP CA C 54.170 0.004 . 288 27 27 TRP CB C 31.848 0.001 . 289 27 27 TRP N N 124.771 0.023 . 290 27 27 TRP NE1 N 129.396 0.05 . 291 28 28 LYS H H 8.723 0.002 . 292 28 28 LYS HA H 4.415 0.001 . 293 28 28 LYS HB2 H 1.104 0.02 . 294 28 28 LYS HB3 H 1.498 0.002 . 295 28 28 LYS HG2 H 0.305 0.001 . 296 28 28 LYS HG3 H 0.948 0.02 . 297 28 28 LYS HD2 H 1.394 0.02 . 298 28 28 LYS HD3 H 1.394 0.02 . 299 28 28 LYS HE2 H 2.614 0.02 . 300 28 28 LYS HE3 H 2.684 0.02 . 301 28 28 LYS C C 175.913 0.05 . 302 28 28 LYS CA C 55.430 0.004 . 303 28 28 LYS CB C 34.684 0.017 . 304 28 28 LYS CG C 25.991 0.060 . 305 28 28 LYS CD C 29.562 0.052 . 306 28 28 LYS N N 124.270 0.061 . 307 29 29 VAL H H 9.176 0.004 . 308 29 29 VAL HA H 5.334 0.02 . 309 29 29 VAL HB H 2.114 0.02 . 310 29 29 VAL HG1 H 0.753 0.02 . 311 29 29 VAL HG2 H 0.835 0.02 . 312 29 29 VAL C C 173.995 0.05 . 313 29 29 VAL CA C 59.048 0.013 . 314 29 29 VAL CB C 36.757 0.008 . 315 29 29 VAL CG1 C 18.876 0.028 . 316 29 29 VAL CG2 C 21.878 0.021 . 317 29 29 VAL N N 121.453 0.035 . 318 30 30 GLU H H 8.666 0.003 . 319 30 30 GLU HA H 5.332 0.02 . 320 30 30 GLU HB2 H 1.861 0.02 . 321 30 30 GLU HB3 H 1.861 0.02 . 322 30 30 GLU HG2 H 2.292 0.02 . 323 30 30 GLU HG3 H 2.292 0.02 . 324 30 30 GLU C C 174.821 0.05 . 325 30 30 GLU CA C 54.514 0.035 . 326 30 30 GLU CB C 32.215 0.040 . 327 30 30 GLU CG C 33.431 0.05 . 328 30 30 GLU N N 118.996 0.047 . 329 31 31 VAL H H 8.657 0.008 . 330 31 31 VAL HA H 4.453 0.02 . 331 31 31 VAL HB H 2.115 0.001 . 332 31 31 VAL HG1 H 0.929 0.02 . 333 31 31 VAL HG2 H 1.045 0.02 . 334 31 31 VAL C C 174.801 0.05 . 335 31 31 VAL CA C 61.217 0.002 . 336 31 31 VAL CB C 33.928 0.005 . 337 31 31 VAL CG1 C 19.733 0.050 . 338 31 31 VAL CG2 C 21.563 0.019 . 339 31 31 VAL N N 124.548 0.045 . 340 32 32 ASN H H 9.425 0.011 . 341 32 32 ASN HA H 4.334 0.02 . 342 32 32 ASN HB2 H 2.861 0.02 . 343 32 32 ASN HB3 H 3.063 0.02 . 344 32 32 ASN HD21 H 7.042 0.02 . 345 32 32 ASN HD22 H 7.586 0.02 . 346 32 32 ASN C C 174.402 0.05 . 347 32 32 ASN CA C 55.247 0.007 . 348 32 32 ASN CB C 37.740 0.014 . 349 32 32 ASN N N 126.251 0.038 . 350 32 32 ASN ND2 N 113.211 0.05 . 351 33 33 ASP H H 8.748 0.008 . 352 33 33 ASP HA H 4.418 0.003 . 353 33 33 ASP HB2 H 2.960 0.02 . 354 33 33 ASP HB3 H 3.077 0.02 . 355 33 33 ASP C C 174.748 0.05 . 356 33 33 ASP CA C 54.934 0.014 . 357 33 33 ASP CB C 38.682 0.006 . 358 33 33 ASP N N 112.100 0.032 . 359 34 34 ARG H H 8.106 0.004 . 360 34 34 ARG HA H 4.691 0.001 . 361 34 34 ARG HB2 H 1.795 0.02 . 362 34 34 ARG HB3 H 1.917 0.02 . 363 34 34 ARG HG2 H 1.654 0.02 . 364 34 34 ARG HG3 H 1.716 0.02 . 365 34 34 ARG HD2 H 3.218 0.001 . 366 34 34 ARG HD3 H 3.218 0.001 . 367 34 34 ARG HE H 7.199 0.004 . 368 34 34 ARG C C 175.030 0.05 . 369 34 34 ARG CA C 55.131 0.007 . 370 34 34 ARG CB C 32.315 0.012 . 371 34 34 ARG CG C 27.393 0.009 . 372 34 34 ARG CD C 43.617 0.05 . 373 34 34 ARG N N 119.743 0.047 . 374 34 34 ARG NE N 114.751 0.001 . 375 35 35 GLN H H 8.465 0.010 . 376 35 35 GLN HA H 5.333 0.001 . 377 35 35 GLN HB2 H 1.739 0.02 . 378 35 35 GLN HB3 H 1.890 0.02 . 379 35 35 GLN HG2 H 2.109 0.02 . 380 35 35 GLN HG3 H 2.253 0.038 . 381 35 35 GLN HE21 H 6.713 0.02 . 382 35 35 GLN HE22 H 7.304 0.02 . 383 35 35 GLN C C 175.915 0.05 . 384 35 35 GLN CA C 54.287 0.05 . 385 35 35 GLN CB C 31.572 0.002 . 386 35 35 GLN CG C 33.845 0.032 . 387 35 35 GLN N N 119.853 0.022 . 388 35 35 GLN NE2 N 110.590 0.05 . 389 36 36 GLY H H 8.434 0.004 . 390 36 36 GLY HA2 H 4.129 0.001 . 391 36 36 GLY HA3 H 4.129 0.001 . 392 36 36 GLY C C 170.828 0.05 . 393 36 36 GLY CA C 45.554 0.012 . 394 36 36 GLY N N 107.483 0.049 . 395 37 37 PHE H H 8.492 0.014 . 396 37 37 PHE HA H 5.592 0.02 . 397 37 37 PHE HB2 H 2.761 0.02 . 398 37 37 PHE HB3 H 2.761 0.02 . 399 37 37 PHE HD1 H 7.024 0.001 . 400 37 37 PHE HD2 H 7.024 0.001 . 401 37 37 PHE HE1 H 7.387 0.02 . 402 37 37 PHE HE2 H 7.387 0.02 . 403 37 37 PHE C C 175.924 0.05 . 404 37 37 PHE CA C 57.997 0.027 . 405 37 37 PHE CB C 42.204 0.002 . 406 37 37 PHE N N 117.750 0.011 . 407 38 38 VAL H H 9.262 0.001 . 408 38 38 VAL HA H 4.919 0.001 . 409 38 38 VAL HB H 1.825 0.02 . 410 38 38 VAL HG1 H 0.711 0.02 . 411 38 38 VAL HG2 H 1.048 0.02 . 412 38 38 VAL CA C 57.311 0.05 . 413 38 38 VAL CB C 33.096 0.05 . 414 38 38 VAL CG1 C 17.975 0.079 . 415 38 38 VAL CG2 C 21.538 0.103 . 416 38 38 VAL N N 113.319 0.043 . 417 39 39 PRO HA H 3.846 0.001 . 418 39 39 PRO HB2 H 1.045 0.02 . 419 39 39 PRO HB3 H 1.327 0.02 . 420 39 39 PRO HG2 H 0.104 0.001 . 421 39 39 PRO HG3 H 0.715 0.02 . 422 39 39 PRO HD2 H 2.097 0.02 . 423 39 39 PRO HD3 H 2.391 0.002 . 424 39 39 PRO C C 177.902 0.05 . 425 39 39 PRO CA C 61.946 0.05 . 426 39 39 PRO CB C 31.143 0.05 . 427 39 39 PRO CG C 27.733 0.051 . 428 39 39 PRO CD C 50.297 0.042 . 429 40 40 ALA H H 7.651 0.002 . 430 40 40 ALA HA H 2.629 0.004 . 431 40 40 ALA HB H -0.068 0.02 . 432 40 40 ALA C C 178.861 0.05 . 433 40 40 ALA CA C 55.137 0.034 . 434 40 40 ALA CB C 16.049 0.007 . 435 40 40 ALA N N 130.254 0.031 . 436 41 41 ALA H H 8.148 0.003 . 437 41 41 ALA HA H 4.113 0.002 . 438 41 41 ALA HB H 1.323 0.02 . 439 41 41 ALA C C 177.864 0.05 . 440 41 41 ALA CA C 52.897 0.003 . 441 41 41 ALA CB C 18.002 0.003 . 442 41 41 ALA N N 113.328 0.031 . 443 42 42 TYR H H 7.920 0.006 . 444 42 42 TYR HA H 4.793 0.003 . 445 42 42 TYR HB2 H 3.163 0.003 . 446 42 42 TYR HB3 H 3.336 0.02 . 447 42 42 TYR HD1 H 6.830 0.02 . 448 42 42 TYR HD2 H 6.830 0.02 . 449 42 42 TYR HE1 H 6.754 0.02 . 450 42 42 TYR HE2 H 6.754 0.02 . 451 42 42 TYR C C 174.736 0.05 . 452 42 42 TYR CA C 57.157 0.027 . 453 42 42 TYR CB C 37.725 0.002 . 454 42 42 TYR N N 116.511 0.003 . 455 43 43 VAL H H 7.472 0.001 . 456 43 43 VAL HA H 5.483 0.001 . 457 43 43 VAL HB H 1.937 0.02 . 458 43 43 VAL HG1 H 0.775 0.02 . 459 43 43 VAL HG2 H 0.794 0.02 . 460 43 43 VAL C C 173.648 0.05 . 461 43 43 VAL CA C 58.391 0.016 . 462 43 43 VAL CB C 36.427 0.019 . 463 43 43 VAL CG2 C 22.828 0.019 . 464 43 43 VAL N N 110.912 0.039 . 465 44 44 LYS H H 8.739 0.002 . 466 44 44 LYS HA H 4.835 0.002 . 467 44 44 LYS HB2 H 1.720 0.02 . 468 44 44 LYS HB3 H 1.720 0.02 . 469 44 44 LYS HG2 H 1.373 0.004 . 470 44 44 LYS HG3 H 1.459 0.02 . 471 44 44 LYS HD2 H 1.642 0.02 . 472 44 44 LYS HD3 H 1.642 0.02 . 473 44 44 LYS HE2 H 2.958 0.02 . 474 44 44 LYS HE3 H 2.958 0.02 . 475 44 44 LYS C C 176.280 0.05 . 476 44 44 LYS CA C 54.240 0.005 . 477 44 44 LYS CB C 37.042 0.020 . 478 44 44 LYS CD C 30.018 0.058 . 479 44 44 LYS N N 118.908 0.023 . 480 45 45 LYS H H 9.190 0.012 . 481 45 45 LYS HA H 4.500 0.001 . 482 45 45 LYS HB2 H 1.838 0.02 . 483 45 45 LYS HB3 H 1.997 0.02 . 484 45 45 LYS HG2 H 1.433 0.001 . 485 45 45 LYS HG3 H 1.712 0.006 . 486 45 45 LYS HD2 H 1.642 0.001 . 487 45 45 LYS HD3 H 1.719 0.02 . 488 45 45 LYS HE2 H 2.758 0.001 . 489 45 45 LYS HE3 H 2.846 0.003 . 490 45 45 LYS CA C 58.683 0.017 . 491 45 45 LYS CB C 33.291 0.007 . 492 45 45 LYS CG C 26.100 0.048 . 493 45 45 LYS CD C 29.649 0.05 . 494 45 45 LYS N N 126.137 0.051 . 495 46 46 LEU H H 8.320 0.004 . 496 46 46 LEU HA H 4.573 0.002 . 497 46 46 LEU HB2 H 1.498 0.02 . 498 46 46 LEU HB3 H 1.565 0.02 . 499 46 46 LEU HG H 1.643 0.02 . 500 46 46 LEU HD1 H 0.867 0.02 . 501 46 46 LEU HD2 H 0.867 0.02 . 502 46 46 LEU C C 176.707 0.322 . 503 46 46 LEU CA C 54.088 0.019 . 504 46 46 LEU CB C 43.729 0.027 . 505 46 46 LEU CG C 27.201 0.066 . 506 46 46 LEU CD1 C 25.963 0.061 . 507 46 46 LEU CD2 C 25.963 0.061 . 508 46 46 LEU N N 125.332 0.039 . 509 47 47 ASP H H 8.619 0.020 . 510 47 47 ASP HA H 4.832 0.02 . 511 47 47 ASP HB2 H 2.747 0.02 . 512 47 47 ASP HB3 H 2.881 0.02 . 513 47 47 ASP C C 175.795 0.05 . 514 47 47 ASP CA C 53.777 0.009 . 515 47 47 ASP CB C 39.717 0.001 . 516 47 47 ASP N N 121.309 0.040 . 517 48 48 SER H H 8.312 0.007 . 518 48 48 SER HA H 4.560 0.003 . 519 48 48 SER HB2 H 3.817 0.02 . 520 48 48 SER HB3 H 3.951 0.02 . 521 48 48 SER C C 175.436 0.05 . 522 48 48 SER CA C 58.373 0.015 . 523 48 48 SER CB C 64.689 0.042 . 524 48 48 SER N N 116.622 0.006 . 525 49 49 GLY H H 8.587 0.005 . 526 49 49 GLY HA2 H 4.071 0.002 . 527 49 49 GLY HA3 H 4.071 0.002 . 528 49 49 GLY C C 174.886 0.05 . 529 49 49 GLY CA C 45.844 0.012 . 530 49 49 GLY N N 111.630 0.046 . 531 50 50 THR H H 8.145 0.004 . 532 50 50 THR HA H 4.408 0.02 . 533 50 50 THR HB H 4.364 0.02 . 534 50 50 THR HG2 H 1.196 0.02 . 535 50 50 THR C C 175.580 0.05 . 536 50 50 THR CA C 61.973 0.001 . 537 50 50 THR CB C 70.121 0.012 . 538 50 50 THR N N 112.104 0.012 . 539 51 51 GLY H H 8.424 0.003 . 540 51 51 GLY HA2 H 3.853 0.003 . 541 51 51 GLY HA3 H 4.085 0.001 . 542 51 51 GLY C C 174.068 0.05 . 543 51 51 GLY CA C 45.602 0.002 . 544 51 51 GLY N N 110.990 0.027 . 545 52 52 LYS H H 7.724 0.011 . 546 52 52 LYS HA H 4.343 0.002 . 547 52 52 LYS HB2 H 1.649 0.02 . 548 52 52 LYS HB3 H 1.722 0.02 . 549 52 52 LYS HG2 H 1.344 0.02 . 550 52 52 LYS HG3 H 1.381 0.02 . 551 52 52 LYS HD2 H 1.628 0.02 . 552 52 52 LYS HD3 H 1.628 0.02 . 553 52 52 LYS HE2 H 2.965 0.02 . 554 52 52 LYS HE3 H 2.965 0.02 . 555 52 52 LYS C C 175.851 0.05 . 556 52 52 LYS CA C 55.855 0.038 . 557 52 52 LYS CB C 33.698 0.006 . 558 52 52 LYS CD C 29.452 0.062 . 559 52 52 LYS CE C 42.530 0.05 . 560 52 52 LYS N N 120.068 0.009 . 561 53 53 GLU H H 8.649 0.010 . 562 53 53 GLU HA H 4.534 0.001 . 563 53 53 GLU HB2 H 2.010 0.010 . 564 53 53 GLU HB3 H 2.122 0.02 . 565 53 53 GLU HG2 H 2.350 0.02 . 566 53 53 GLU HG3 H 2.461 0.02 . 567 53 53 GLU C C 174.641 0.05 . 568 53 53 GLU CA C 55.780 0.05 . 569 53 53 GLU CB C 29.538 0.011 . 570 53 53 GLU CG C 33.837 0.012 . 571 53 53 GLU N N 122.758 0.025 . 572 54 54 LEU H H 8.438 0.008 . 573 54 54 LEU HA H 5.412 0.001 . 574 54 54 LEU HB2 H 1.375 0.02 . 575 54 54 LEU HB3 H 1.671 0.02 . 576 54 54 LEU HG H 1.566 0.02 . 577 54 54 LEU HD1 H 0.795 0.02 . 578 54 54 LEU HD2 H 0.837 0.02 . 579 54 54 LEU C C 177.384 0.05 . 580 54 54 LEU CA C 53.436 0.017 . 581 54 54 LEU CB C 46.225 0.025 . 582 54 54 LEU CD1 C 23.625 0.048 . 583 54 54 LEU CD2 C 25.645 0.035 . 584 54 54 LEU N N 124.029 0.037 . 585 55 55 VAL H H 9.106 0.002 . 586 55 55 VAL HA H 5.239 0.001 . 587 55 55 VAL HB H 2.008 0.02 . 588 55 55 VAL HG1 H 0.804 0.02 . 589 55 55 VAL HG2 H 1.057 0.02 . 590 55 55 VAL C C 172.848 0.05 . 591 55 55 VAL CA C 58.106 0.002 . 592 55 55 VAL CB C 36.203 0.006 . 593 55 55 VAL CG1 C 20.140 0.023 . 594 55 55 VAL CG2 C 24.276 0.011 . 595 55 55 VAL N N 111.440 0.013 . 596 56 56 LEU H H 9.015 0.002 . 597 56 56 LEU HA H 5.106 0.001 . 598 56 56 LEU HB2 H 1.388 0.02 . 599 56 56 LEU HB3 H 1.726 0.02 . 600 56 56 LEU HG H 1.264 0.02 . 601 56 56 LEU HD1 H 0.803 0.02 . 602 56 56 LEU HD2 H 0.846 0.02 . 603 56 56 LEU C C 176.869 0.05 . 604 56 56 LEU CA C 52.793 0.097 . 605 56 56 LEU CB C 46.801 0.001 . 606 56 56 LEU CD1 C 26.541 0.097 . 607 56 56 LEU CD2 C 24.357 0.057 . 608 56 56 LEU N N 123.355 0.036 . 609 57 57 ALA H H 9.214 0.003 . 610 57 57 ALA HA H 4.549 0.001 . 611 57 57 ALA HB H 1.611 0.02 . 612 57 57 ALA C C 178.476 0.05 . 613 57 57 ALA CA C 52.957 0.05 . 614 57 57 ALA CB C 19.754 0.046 . 615 57 57 ALA N N 127.357 0.016 . 616 58 58 LEU H H 9.238 0.006 . 617 58 58 LEU HA H 3.912 0.001 . 618 58 58 LEU HB2 H 0.526 0.02 . 619 58 58 LEU HB3 H 1.076 0.02 . 620 58 58 LEU HG H 1.324 0.02 . 621 58 58 LEU HD1 H 0.593 0.02 . 622 58 58 LEU HD2 H 0.648 0.02 . 623 58 58 LEU C C 175.258 0.05 . 624 58 58 LEU CA C 55.756 0.028 . 625 58 58 LEU CB C 43.079 0.003 . 626 58 58 LEU CD1 C 21.950 0.065 . 627 58 58 LEU CD2 C 25.551 0.045 . 628 58 58 LEU N N 126.607 0.014 . 629 59 59 TYR H H 7.033 0.001 . 630 59 59 TYR HA H 4.691 0.001 . 631 59 59 TYR HB2 H 2.082 0.02 . 632 59 59 TYR HB3 H 3.075 0.002 . 633 59 59 TYR HD1 H 6.640 0.02 . 634 59 59 TYR HD2 H 6.640 0.02 . 635 59 59 TYR HE1 H 6.586 0.02 . 636 59 59 TYR HE2 H 6.586 0.02 . 637 59 59 TYR C C 173.398 0.05 . 638 59 59 TYR CA C 54.556 0.015 . 639 59 59 TYR CB C 43.302 0.047 . 640 59 59 TYR N N 111.462 0.023 . 641 60 60 ASP H H 8.281 0.026 . 642 60 60 ASP HA H 4.920 0.02 . 643 60 60 ASP HB2 H 2.742 0.02 . 644 60 60 ASP HB3 H 2.888 0.02 . 645 60 60 ASP C C 176.991 0.05 . 646 60 60 ASP CA C 54.128 0.026 . 647 60 60 ASP CB C 41.044 0.008 . 648 60 60 ASP N N 117.786 0.015 . 649 61 61 TYR H H 8.877 0.002 . 650 61 61 TYR HA H 4.732 0.02 . 651 61 61 TYR HB2 H 2.751 0.001 . 652 61 61 TYR HB3 H 3.354 0.001 . 653 61 61 TYR HD1 H 7.125 0.02 . 654 61 61 TYR HD2 H 7.125 0.02 . 655 61 61 TYR HE1 H 6.987 0.02 . 656 61 61 TYR HE2 H 6.987 0.02 . 657 61 61 TYR C C 173.155 0.05 . 658 61 61 TYR CA C 60.027 0.023 . 659 61 61 TYR CB C 43.365 0.006 . 660 61 61 TYR N N 119.377 0.011 . 661 62 62 GLN H H 7.660 0.003 . 662 62 62 GLN HA H 4.673 0.003 . 663 62 62 GLN HB2 H 1.916 0.02 . 664 62 62 GLN HB3 H 1.916 0.02 . 665 62 62 GLN HG2 H 1.994 0.02 . 666 62 62 GLN HG3 H 1.994 0.02 . 667 62 62 GLN HE21 H 6.759 0.02 . 668 62 62 GLN HE22 H 7.432 0.02 . 669 62 62 GLN C C 173.764 0.05 . 670 62 62 GLN CA C 54.838 0.001 . 671 62 62 GLN CB C 30.599 0.001 . 672 62 62 GLN N N 126.124 0.054 . 673 62 62 GLN NE2 N 112.103 0.05 . 674 63 63 GLU H H 8.180 0.033 . 675 63 63 GLU HA H 4.380 0.001 . 676 63 63 GLU HB2 H 2.145 0.02 . 677 63 63 GLU HB3 H 2.236 0.02 . 678 63 63 GLU HG2 H 2.575 0.02 . 679 63 63 GLU HG3 H 2.652 0.02 . 680 63 63 GLU C C 175.621 0.05 . 681 63 63 GLU CA C 56.131 0.007 . 682 63 63 GLU CB C 30.130 0.035 . 683 63 63 GLU CG C 33.383 0.047 . 684 63 63 GLU N N 122.776 0.036 . 685 64 64 SER H H 8.453 0.008 . 686 64 64 SER HA H 4.668 0.002 . 687 64 64 SER HB2 H 3.869 0.02 . 688 64 64 SER HB3 H 3.869 0.02 . 689 64 64 SER C C 174.943 0.05 . 690 64 64 SER CA C 58.191 0.009 . 691 64 64 SER CB C 64.582 0.025 . 692 64 64 SER N N 117.598 0.011 . 693 65 65 GLY H H 8.360 0.002 . 694 65 65 GLY HA2 H 4.063 0.001 . 695 65 65 GLY HA3 H 4.220 0.001 . 696 65 65 GLY C C 173.929 0.05 . 697 65 65 GLY CA C 45.286 0.05 . 698 65 65 GLY N N 111.496 0.031 . 699 66 66 ASP H H 8.435 0.016 . 700 66 66 ASP HA H 4.890 0.02 . 701 66 66 ASP HB2 H 2.812 0.001 . 702 66 66 ASP HB3 H 2.812 0.001 . 703 66 66 ASP C C 175.372 0.05 . 704 66 66 ASP CA C 53.966 0.019 . 705 66 66 ASP CB C 40.248 0.004 . 706 66 66 ASP N N 117.852 0.013 . 707 67 67 ASN H H 8.053 0.006 . 708 67 67 ASN HA H 4.723 0.02 . 709 67 67 ASN HB2 H 2.566 0.02 . 710 67 67 ASN HB3 H 2.620 0.02 . 711 67 67 ASN HD21 H 6.856 0.02 . 712 67 67 ASN HD22 H 7.432 0.02 . 713 67 67 ASN C C 174.159 0.05 . 714 67 67 ASN CA C 52.331 0.004 . 715 67 67 ASN CB C 40.204 0.060 . 716 67 67 ASN N N 117.060 0.006 . 717 67 67 ASN ND2 N 113.444 0.05 . 718 68 68 ALA H H 7.960 0.013 . 719 68 68 ALA HA H 3.151 0.02 . 720 68 68 ALA HB H 0.708 0.02 . 721 68 68 ALA CA C 50.551 0.05 . 722 68 68 ALA CB C 17.177 0.05 . 723 68 68 ALA N N 125.697 0.025 . 724 69 69 PRO HA H 3.716 0.001 . 725 69 69 PRO HB2 H 0.415 0.02 . 726 69 69 PRO HB3 H 1.027 0.02 . 727 69 69 PRO HG2 H 0.901 0.02 . 728 69 69 PRO HG3 H 0.901 0.02 . 729 69 69 PRO C C 176.218 0.05 . 730 69 69 PRO CA C 62.623 0.05 . 731 69 69 PRO CB C 31.648 0.05 . 732 69 69 PRO CG C 27.569 0.075 . 733 69 69 PRO CD C 49.121 0.040 . 734 70 70 SER H H 8.067 0.016 . 735 70 70 SER HA H 4.316 0.02 . 736 70 70 SER HB2 H 3.745 0.002 . 737 70 70 SER HB3 H 3.888 0.001 . 738 70 70 SER C C 173.872 0.05 . 739 70 70 SER CA C 58.165 0.012 . 740 70 70 SER CB C 63.753 0.005 . 741 70 70 SER N N 114.298 0.017 . 742 71 71 TYR H H 6.883 0.007 . 743 71 71 TYR HA H 4.866 0.001 . 744 71 71 TYR HB2 H 3.043 0.001 . 745 71 71 TYR HB3 H 3.253 0.003 . 746 71 71 TYR HD1 H 7.196 0.02 . 747 71 71 TYR HD2 H 7.196 0.02 . 748 71 71 TYR HE1 H 6.844 0.02 . 749 71 71 TYR HE2 H 6.844 0.02 . 750 71 71 TYR C C 174.887 0.05 . 751 71 71 TYR CA C 55.083 0.019 . 752 71 71 TYR CB C 39.672 0.007 . 753 71 71 TYR N N 118.415 0.014 . 754 72 72 SER H H 8.554 0.014 . 755 72 72 SER HA H 4.719 0.02 . 756 72 72 SER HB2 H 3.817 0.02 . 757 72 72 SER HB3 H 3.941 0.02 . 758 72 72 SER CA C 57.367 0.05 . 759 72 72 SER CB C 62.951 0.05 . 760 72 72 SER N N 116.950 0.019 . 761 73 73 PRO HA H 4.532 0.02 . 762 73 73 PRO HB2 H 0.661 0.007 . 763 73 73 PRO HB3 H 1.322 0.02 . 764 73 73 PRO HG2 H 1.161 0.02 . 765 73 73 PRO HG3 H 1.686 0.02 . 766 73 73 PRO HD2 H 3.302 0.001 . 767 73 73 PRO HD3 H 3.567 0.001 . 768 73 73 PRO CA C 61.507 0.088 . 769 73 73 PRO CB C 29.776 0.049 . 770 73 73 PRO CG C 26.859 0.054 . 771 73 73 PRO CD C 50.001 0.079 . 772 74 74 PRO HA H 4.741 0.02 . 773 74 74 PRO HB2 H 1.999 0.02 . 774 74 74 PRO HB3 H 2.330 0.001 . 775 74 74 PRO HG2 H 2.001 0.02 . 776 74 74 PRO HG3 H 2.196 0.002 . 777 74 74 PRO HD2 H 3.189 0.002 . 778 74 74 PRO HD3 H 3.871 0.001 . 779 74 74 PRO CA C 61.690 0.041 . 780 74 74 PRO CB C 30.166 0.010 . 781 74 74 PRO CG C 27.776 0.031 . 782 74 74 PRO CD C 50.617 0.035 . 783 75 75 PRO HA H 4.659 0.02 . 784 75 75 PRO HB2 H 1.839 0.02 . 785 75 75 PRO HB3 H 2.274 0.004 . 786 75 75 PRO HG2 H 1.938 0.02 . 787 75 75 PRO HG3 H 2.001 0.02 . 788 75 75 PRO HD2 H 3.607 0.003 . 789 75 75 PRO HD3 H 3.731 0.02 . 790 75 75 PRO CA C 61.405 0.05 . 791 75 75 PRO CB C 30.547 0.015 . 792 75 75 PRO CD C 50.256 0.011 . 793 76 76 PRO HA H 3.906 0.001 . 794 76 76 PRO HB2 H 1.401 0.001 . 795 76 76 PRO HB3 H 1.504 0.02 . 796 76 76 PRO HG2 H 1.672 0.001 . 797 76 76 PRO HG3 H 1.965 0.001 . 798 76 76 PRO HD2 H 3.494 0.002 . 799 76 76 PRO HD3 H 3.703 0.001 . 800 76 76 PRO CA C 61.578 0.086 . 801 76 76 PRO CB C 30.252 0.051 . 802 76 76 PRO CG C 27.719 0.056 . 803 76 76 PRO CD C 50.441 0.080 . 804 77 77 PRO HA H 4.225 0.02 . 805 77 77 PRO HB2 H 1.875 0.02 . 806 77 77 PRO HB3 H 2.153 0.02 . 807 77 77 PRO HG2 H 1.725 0.02 . 808 77 77 PRO HG3 H 1.877 0.02 . 809 77 77 PRO HD2 H 2.055 0.02 . 810 77 77 PRO HD3 H 3.019 0.001 . 811 77 77 PRO CB C 31.700 0.009 . 812 77 77 PRO CG C 26.906 0.086 . 813 77 77 PRO CD C 50.136 0.059 . stop_ save_