data_7118 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of neurabin SAM domain ; _BMRB_accession_number 7118 _BMRB_flat_file_name bmr7118.str _Entry_type original _Submission_date 2006-05-17 _Accession_date 2006-05-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of monomeric neurabin SAM domain' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ju Tingting . . 2 Peti Wolfgang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 448 "13C chemical shifts" 303 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-09-24 original author . stop_ _Original_release_date 2007-09-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural characterization of the neurabin sterile alpha motif domain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17600833 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ju Tingting . . 2 Ragusa M.J. . . 3 Hudak J. . . 4 Nairn A.C. . . 5 Peti Wolfgang . . stop_ _Journal_abbreviation Proteins _Journal_volume 69 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 192 _Page_last 198 _Year 2007 _Details . loop_ _Keyword 'Neurabin, Scaffolding protein' 'SAM domain' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Neurabin SAM domain monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Neurabin SAM domain monomer' $Neurabin_SAM_domain stop_ _System_molecular_weight 8341.6 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Neurabin_SAM_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Neurabin SAM domain' _Molecular_mass 8341.6 _Mol_thiol_state 'not present' loop_ _Biological_function 'protein interaction' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; GHMVHEWSVQQVSHWLVGLS LDQYVSEFSAQNISGEQLLQ LDGNKLKALGMTSSQDRALV KKKLKEMKMSLEKA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 HIS 3 3 MET 4 4 VAL 5 5 HIS 6 6 GLU 7 7 TRP 8 8 SER 9 9 VAL 10 10 GLN 11 11 GLN 12 12 VAL 13 13 SER 14 14 HIS 15 15 TRP 16 16 LEU 17 17 VAL 18 18 GLY 19 19 LEU 20 20 SER 21 21 LEU 22 22 ASP 23 23 GLN 24 24 TYR 25 25 VAL 26 26 SER 27 27 GLU 28 28 PHE 29 29 SER 30 30 ALA 31 31 GLN 32 32 ASN 33 33 ILE 34 34 SER 35 35 GLY 36 36 GLU 37 37 GLN 38 38 LEU 39 39 LEU 40 40 GLN 41 41 LEU 42 42 ASP 43 43 GLY 44 44 ASN 45 45 LYS 46 46 LEU 47 47 LYS 48 48 ALA 49 49 LEU 50 50 GLY 51 51 MET 52 52 THR 53 53 SER 54 54 SER 55 55 GLN 56 56 ASP 57 57 ARG 58 58 ALA 59 59 LEU 60 60 VAL 61 61 LYS 62 62 LYS 63 63 LYS 64 64 LEU 65 65 LYS 66 66 GLU 67 67 MET 68 68 LYS 69 69 MET 70 70 SER 71 71 LEU 72 72 GLU 73 73 LYS 74 74 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2GLE "Solution Structure Of Neurabin Sam Domain" 100.00 74 100.00 100.00 1.17e-43 GB AAC53454 "neurabin [Rattus norvegicus]" 98.65 1095 97.26 97.26 1.83e-38 GB EDM15014 "neurabin 1, isoform CRA_a [Rattus norvegicus]" 98.65 1095 97.26 97.26 1.83e-38 GB EDM15015 "neurabin 1, isoform CRA_b [Rattus norvegicus]" 98.65 1312 97.26 97.26 1.82e-38 GB EDM15016 "neurabin 1, isoform CRA_a [Rattus norvegicus]" 98.65 1095 97.26 97.26 1.83e-38 REF NP_445925 "neurabin-1 [Rattus norvegicus]" 98.65 1095 97.26 97.26 1.83e-38 REF XP_006236119 "PREDICTED: neurabin-1 isoform X1 [Rattus norvegicus]" 98.65 1320 97.26 97.26 1.85e-38 REF XP_006236120 "PREDICTED: neurabin-1 isoform X1 [Rattus norvegicus]" 98.65 1320 97.26 97.26 1.85e-38 REF XP_006236123 "PREDICTED: neurabin-1 isoform X2 [Rattus norvegicus]" 98.65 1312 97.26 97.26 1.82e-38 REF XP_006236125 "PREDICTED: neurabin-1 isoform X3 [Rattus norvegicus]" 98.65 1298 97.26 97.26 1.74e-38 SP O35867 "RecName: Full=Neurabin-1; AltName: Full=Neurabin-I; AltName: Full=Neural tissue-specific F-actin-binding protein I; AltName: Fu" 98.65 1095 97.26 97.26 1.83e-38 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Neurabin_SAM_domain 'Norway Rat' 10116 Eukaryota Animalia 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 $Neurabin_SAM_domain 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '13C, 15N labeled neurabin SAM domain' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Neurabin_SAM_domain 1.5 mM 0.5 3 '[U-95% 13C; U-99% 15N]' NaPi 20 mM . . . NaCl 50 mM . . . D2O 100 % . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '15N labeled neurabin SAM domain' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Neurabin_SAM_domain 1.5 mM 0.5 3 '[U-99% 15N]' NaPi 20 mM . . . NaCl 50 mM . . . D2O 100 % . . . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'Protonated neurabin SAM domain in 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Neurabin_SAM_domain 1.5 mM 0.5 3 . NaPi 20 mM . . . NaCl 50 mM . . . D2O 100 % . . . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address Bruker ; 15 Fortune Drive Manning Road Billerica, MA 01821-3991 ; www.bruker-biospin.com stop_ loop_ _Task 'data acquisition and processing' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CARA _Version 1.5 loop_ _Task 'Data analysis' stop_ _Details ; Citation: The Computer Aided Resonance Assignment Tutorial, Rochus Keller, first edition 2004, ISBN 3-85600-112-3, CANTINA Verlag. ; save_ save_software_3 _Saveframe_category software _Name ATNOS _Version 1.1 loop_ _Task 'automated peak assignments' stop_ _Details ; Citation: Herrmann, T., Guntert, P. & Wuthrich, K. J. Biomol. NMR 2002 Nov; 24(3): 171-189. Herrmann, T., Guntert, P. & Wuthrich, K. J. Mol. Biol. 2002 May; 319(1): 209-227. ; save_ save_software_4 _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Vendor _Address _Electronic_address LAS . http://www.las.jp/prod/cyana/eg/ stop_ loop_ _Task 'structure calculation' stop_ _Details ; Citation: Guntert, P., Mumenthaler, C. & Wuthrich, K. (1997). J. Mol. Biol. 273, 283-298. ; save_ save_software_5 _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task 'structure refinement' stop_ _Details ; Citation: Crystallography & NMR System, Acta Cryst. (1998) D54, 905-921 ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE II' _Field_strength 500 _Details 'with cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_15N_edited_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N_edited_NOESY _Sample_label $sample_2 save_ save_13C_edited_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 13C_edited_NOESY _Sample_label $sample_1 save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_NOESY _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details '20 mM NaPi, 50 mM NaCl, pH 6.8, 10% D2O' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.1 pH temperature 298 0.1 K stop_ save_ save_conditions_2 _Saveframe_category sample_conditions _Details '20 mM NaPi, 50 mM NaCl, pH 6.8, 100% D2O' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.1 pH temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 . indirect . . . 0.251449530 $citation_1 $citation_1 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $citation_1 $citation_1 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $citation_1 $citation_1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Neurabin SAM domain monomer' _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 2 2 HIS HA H 4.639 0.001 . 2 2 2 HIS HB2 H 3.010 0.008 . 3 2 2 HIS HB3 H 3.010 0.008 . 4 2 2 HIS HD2 H 6.957 0.015 . 5 2 2 HIS HE1 H 7.728 0.015 . 6 2 2 HIS C C 176.128 0.25 . 7 2 2 HIS CA C 56.888 0.25 . 8 2 2 HIS CB C 31.099 0.25 . 9 3 3 MET H H 8.500 0.015 . 10 3 3 MET HA H 4.255 0.007 . 11 3 3 MET HB2 H 1.835 0.004 . 12 3 3 MET HB3 H 1.621 0.010 . 13 3 3 MET HG2 H 2.442 0.002 . 14 3 3 MET HG3 H 2.324 0.005 . 15 3 3 MET C C 177.127 0.25 . 16 3 3 MET CA C 55.201 0.25 . 17 3 3 MET CB C 32.545 0.25 . 18 3 3 MET CG C 32.304 0.25 . 19 3 3 MET N N 122.171 0.06 . 20 4 4 VAL H H 7.911 0.015 . 21 4 4 VAL HA H 1.127 0.005 . 22 4 4 VAL HB H 1.057 0.008 . 23 4 4 VAL HG1 H -0.151 0.005 . 24 4 4 VAL HG2 H -0.160 0.011 . 25 4 4 VAL C C 176.729 0.25 . 26 4 4 VAL CA C 64.359 0.25 . 27 4 4 VAL CB C 30.617 0.25 . 28 4 4 VAL CG1 C 21.217 0.25 . 29 4 4 VAL CG2 C 20.012 0.25 . 30 4 4 VAL N N 121.111 0.06 . 31 5 5 HIS H H 7.765 0.015 . 32 5 5 HIS HA H 3.571 0.008 . 33 5 5 HIS HB2 H 2.961 0.008 . 34 5 5 HIS HB3 H 2.643 0.008 . 35 5 5 HIS HD2 H 6.801 0.015 . 36 5 5 HIS HE1 H 7.653 0.015 . 37 5 5 HIS C C 175.758 0.25 . 38 5 5 HIS CA C 58.816 0.25 . 39 5 5 HIS CB C 28.689 0.25 . 40 5 5 HIS N N 113.913 0.06 . 41 6 6 GLU H H 7.338 0.015 . 42 6 6 GLU HA H 4.161 0.010 . 43 6 6 GLU HB2 H 2.033 0.007 . 44 6 6 GLU HB3 H 1.808 0.015 . 45 6 6 GLU HG2 H 1.347 0.005 . 46 6 6 GLU HG3 H 1.808 0.002 . 47 6 6 GLU C C 177.405 0.25 . 48 6 6 GLU CA C 55.201 0.25 . 49 6 6 GLU CB C 30.376 0.25 . 50 6 6 GLU CG C 36.401 0.25 . 51 6 6 GLU N N 117.377 0.06 . 52 7 7 TRP H H 7.838 0.015 . 53 7 7 TRP HA H 4.859 0.002 . 54 7 7 TRP HB2 H 3.028 0.002 . 55 7 7 TRP HB3 H 3.028 0.002 . 56 7 7 TRP HD1 H 6.652 0.015 . 57 7 7 TRP HE1 H 9.347 0.015 . 58 7 7 TRP HE3 H 7.361 0.015 . 59 7 7 TRP HZ2 H 7.243 0.015 . 60 7 7 TRP HZ3 H 6.818 0.015 . 61 7 7 TRP HH2 H 5.812 0.015 . 62 7 7 TRP C C 178.550 0.25 . 63 7 7 TRP CA C 55.683 0.25 . 64 7 7 TRP CB C 29.894 0.25 . 65 7 7 TRP N N 121.233 0.06 . 66 7 7 TRP NE1 N 125.479 0.06 . 67 8 8 SER H H 9.284 0.015 . 68 8 8 SER HA H 4.642 0.005 . 69 8 8 SER HB2 H 4.425 0.008 . 70 8 8 SER HB3 H 4.067 0.003 . 71 8 8 SER C C 175.240 0.25 . 72 8 8 SER CA C 56.647 0.25 . 73 8 8 SER CB C 66.047 0.25 . 74 8 8 SER N N 121.641 0.06 . 75 9 9 VAL H H 8.687 0.015 . 76 9 9 VAL HA H 3.865 0.007 . 77 9 9 VAL HB H 1.885 0.005 . 78 9 9 VAL HG1 H 0.853 0.001 . 79 9 9 VAL HG2 H 0.929 0.002 . 80 9 9 VAL C C 178.883 0.25 . 81 9 9 VAL CA C 66.047 0.25 . 82 9 9 VAL CB C 32.063 0.25 . 83 9 9 VAL CG1 C 22.422 0.25 . 84 9 9 VAL CG2 C 20.976 0.25 . 85 9 9 VAL N N 120.224 0.06 . 86 10 10 GLN H H 8.131 0.015 . 87 10 10 GLN HA H 3.971 0.005 . 88 10 10 GLN HB2 H 1.777 0.004 . 89 10 10 GLN HB3 H 1.921 0.007 . 90 10 10 GLN HG2 H 2.222 0.002 . 91 10 10 GLN HG3 H 2.222 0.002 . 92 10 10 GLN HE21 H 7.423 0.015 . 93 10 10 GLN HE22 H 6.837 0.015 . 94 10 10 GLN C C 178.597 0.25 . 95 10 10 GLN CA C 59.298 0.25 . 96 10 10 GLN CB C 27.966 0.25 . 97 10 10 GLN CG C 34.955 0.25 . 98 10 10 GLN N N 118.469 0.06 . 99 10 10 GLN NE2 N 112.778 0.06 . 100 11 11 GLN H H 7.820 0.015 . 101 11 11 GLN HA H 3.616 0.005 . 102 11 11 GLN HB2 H 2.030 0.005 . 103 11 11 GLN HB3 H 0.990 0.002 . 104 11 11 GLN HG2 H 1.909 0.008 . 105 11 11 GLN HG3 H 1.909 0.008 . 106 11 11 GLN HE21 H 7.142 0.015 . 107 11 11 GLN HE22 H 6.740 0.015 . 108 11 11 GLN C C 179.762 0.25 . 109 11 11 GLN CA C 59.298 0.25 . 110 11 11 GLN CB C 28.207 0.25 . 111 11 11 GLN CG C 35.678 0.25 . 112 11 11 GLN N N 120.638 0.06 . 113 11 11 GLN NE2 N 112.984 0.06 . 114 12 12 VAL H H 7.991 0.015 . 115 12 12 VAL HA H 3.736 0.002 . 116 12 12 VAL HB H 2.616 0.005 . 117 12 12 VAL HG1 H 1.033 0.008 . 118 12 12 VAL HG2 H 1.072 0.002 . 119 12 12 VAL C C 177.875 0.25 . 120 12 12 VAL CA C 67.493 0.25 . 121 12 12 VAL CB C 31.099 0.25 . 122 12 12 VAL CG1 C 24.109 0.25 . 123 12 12 VAL CG2 C 22.181 0.25 . 124 12 12 VAL N N 123.171 0.06 . 125 13 13 SER H H 8.192 0.015 . 126 13 13 SER HA H 3.809 0.004 . 127 13 13 SER HB2 H 4.163 0.015 . 128 13 13 SER HB3 H 3.972 0.015 . 129 13 13 SER C C 175.518 0.25 . 130 13 13 SER CA C 62.190 0.25 . 131 13 13 SER CB C 62.190 0.25 . 132 13 13 SER N N 116.685 0.06 . 133 14 14 HIS H H 7.771 0.015 . 134 14 14 HIS HA H 4.066 0.006 . 135 14 14 HIS HB2 H 2.937 0.008 . 136 14 14 HIS HB3 H 2.937 0.008 . 137 14 14 HIS HD2 H 6.769 0.015 . 138 14 14 HIS HE1 H 7.646 0.015 . 139 14 14 HIS C C 177.811 0.25 . 140 14 14 HIS CA C 58.575 0.25 . 141 14 14 HIS CB C 29.412 0.25 . 142 14 14 HIS N N 118.455 0.06 . 143 15 15 TRP H H 7.845 0.015 . 144 15 15 TRP HA H 4.047 0.006 . 145 15 15 TRP HB2 H 3.668 0.008 . 146 15 15 TRP HB3 H 2.892 0.002 . 147 15 15 TRP HD1 H 7.341 0.015 . 148 15 15 TRP HE1 H 10.199 0.015 . 149 15 15 TRP HE3 H 7.433 0.015 . 150 15 15 TRP HZ2 H 7.021 0.015 . 151 15 15 TRP HZ3 H 6.597 0.015 . 152 15 15 TRP HH2 H 6.854 0.015 . 153 15 15 TRP C C 178.421 0.25 . 154 15 15 TRP CA C 60.985 0.25 . 155 15 15 TRP CB C 28.207 0.25 . 156 15 15 TRP N N 123.884 0.06 . 157 15 15 TRP NE1 N 129.729 0.06 . 158 16 16 LEU H H 8.204 0.015 . 159 16 16 LEU HA H 3.251 0.005 . 160 16 16 LEU HB2 H 1.905 0.001 . 161 16 16 LEU HB3 H 0.844 0.001 . 162 16 16 LEU HG H 1.688 0.004 . 163 16 16 LEU HD1 H -0.002 0.001 . 164 16 16 LEU HD2 H 0.218 0.001 . 165 16 16 LEU C C 180.437 0.25 . 166 16 16 LEU CA C 58.093 0.25 . 167 16 16 LEU CB C 41.704 0.25 . 168 16 16 LEU CG C 26.761 0.25 . 169 16 16 LEU CD1 C 25.314 0.25 . 170 16 16 LEU CD2 C 22.422 0.25 . 171 16 16 LEU N N 118.986 0.06 . 172 17 17 VAL H H 7.911 0.015 . 173 17 17 VAL HA H 3.221 0.015 . 174 17 17 VAL HB H 1.879 0.001 . 175 17 17 VAL HG1 H 0.837 0.008 . 176 17 17 VAL HG2 H 0.743 0.005 . 177 17 17 VAL C C 180.760 0.25 . 178 17 17 VAL CA C 66.770 0.25 . 179 17 17 VAL CB C 31.581 0.25 . 180 17 17 VAL CG1 C 23.145 0.25 . 181 17 17 VAL CG2 C 20.735 0.25 . 182 17 17 VAL N N 120.225 0.06 . 183 18 18 GLY H H 7.869 0.015 . 184 18 18 GLY HA2 H 3.768 0.009 . 185 18 18 GLY HA3 H 3.667 0.006 . 186 18 18 GLY C C 175.324 0.25 . 187 18 18 GLY CA C 46.765 0.25 . 188 18 18 GLY N N 109.961 0.06 . 189 19 19 LEU H H 6.809 0.015 . 190 19 19 LEU HA H 4.069 0.005 . 191 19 19 LEU HB2 H 1.266 0.015 . 192 19 19 LEU HB3 H 1.119 0.003 . 193 19 19 LEU HG H 0.906 0.004 . 194 19 19 LEU HD1 H -0.438 0.002 . 195 19 19 LEU HD2 H 0.373 0.007 . 196 19 19 LEU C C 175.989 0.25 . 197 19 19 LEU CA C 53.996 0.25 . 198 19 19 LEU CB C 42.427 0.25 . 199 19 19 LEU CG C 25.796 0.25 . 200 19 19 LEU CD1 C 24.591 0.25 . 201 19 19 LEU CD2 C 22.663 0.25 . 202 19 19 LEU N N 120.112 0.06 . 203 20 20 SER H H 7.967 0.015 . 204 20 20 SER HA H 4.132 0.007 . 205 20 20 SER HB2 H 4.081 0.005 . 206 20 20 SER HB3 H 3.965 0.011 . 207 20 20 SER C C 174.399 0.25 . 208 20 20 SER CA C 59.298 0.25 . 209 20 20 SER CB C 61.226 0.25 . 210 20 20 SER N N 111.848 0.06 . 211 21 21 LEU H H 7.856 0.015 . 212 21 21 LEU HA H 4.709 0.023 . 213 21 21 LEU HB2 H 1.594 0.008 . 214 21 21 LEU HB3 H 1.332 0.033 . 215 21 21 LEU HG H 0.418 0.003 . 216 21 21 LEU HD1 H 1.296 0.002 . 217 21 21 LEU HD2 H 0.687 0.003 . 218 21 21 LEU C C 176.452 0.25 . 219 21 21 LEU CA C 52.550 0.25 . 220 21 21 LEU CB C 40.740 0.25 . 221 21 21 LEU CG C 27.002 0.25 . 222 21 21 LEU CD1 C 25.073 0.25 . 223 21 21 LEU CD2 C 22.663 0.25 . 224 21 21 LEU N N 120.284 0.06 . 225 22 22 ASP H H 8.821 0.015 . 226 22 22 ASP HA H 3.717 0.007 . 227 22 22 ASP HB2 H 2.345 0.002 . 228 22 22 ASP HB3 H 2.345 0.002 . 229 22 22 ASP C C 178.005 0.25 . 230 22 22 ASP CA C 55.924 0.25 . 231 22 22 ASP CB C 40.017 0.25 . 232 22 22 ASP N N 115.093 0.06 . 233 23 23 GLN H H 9.321 0.015 . 234 23 23 GLN HA H 3.975 0.015 . 235 23 23 GLN HB2 H 1.737 0.006 . 236 23 23 GLN HB3 H 1.436 0.002 . 237 23 23 GLN HG2 H 1.369 0.015 . 238 23 23 GLN HG3 H 0.954 0.015 . 239 23 23 GLN HE21 H 7.106 0.015 . 240 23 23 GLN HE22 H 6.868 0.015 . 241 23 23 GLN C C 176.526 0.25 . 242 23 23 GLN CA C 57.852 0.25 . 243 23 23 GLN CB C 27.243 0.25 . 244 23 23 GLN CG C 31.822 0.25 . 245 23 23 GLN N N 117.277 0.06 . 246 23 23 GLN NE2 N 112.807 0.06 . 247 24 24 TYR H H 7.417 0.015 . 248 24 24 TYR HA H 4.726 0.003 . 249 24 24 TYR HB2 H 3.345 0.015 . 250 24 24 TYR HB3 H 2.231 0.010 . 251 24 24 TYR HD1 H 7.150 0.015 . 252 24 24 TYR HD2 H 7.150 0.015 . 253 24 24 TYR HE1 H 6.786 0.015 . 254 24 24 TYR HE2 H 6.786 0.015 . 255 24 24 TYR C C 174.861 0.25 . 256 24 24 TYR CA C 58.093 0.25 . 257 24 24 TYR CB C 38.570 0.25 . 258 24 24 TYR N N 118.336 0.06 . 259 25 25 VAL H H 7.332 0.015 . 260 25 25 VAL HA H 3.367 0.001 . 261 25 25 VAL HB H 2.000 0.001 . 262 25 25 VAL HG1 H 0.979 0.003 . 263 25 25 VAL HG2 H 0.813 0.008 . 264 25 25 VAL C C 179.299 0.25 . 265 25 25 VAL CA C 66.288 0.25 . 266 25 25 VAL CB C 32.063 0.25 . 267 25 25 VAL CG1 C 24.591 0.25 . 268 25 25 VAL CG2 C 20.012 0.25 . 269 25 25 VAL N N 119.871 0.06 . 270 26 26 SER H H 8.955 0.015 . 271 26 26 SER HA H 3.850 0.015 . 272 26 26 SER HB2 H 4.081 0.015 . 273 26 26 SER HB3 H 4.081 0.015 . 274 26 26 SER C C 177.071 0.25 . 275 26 26 SER CA C 62.190 0.25 . 276 26 26 SER CB C 62.190 0.25 . 277 26 26 SER N N 115.388 0.06 . 278 27 27 GLU H H 8.528 0.015 . 279 27 27 GLU HA H 4.286 0.005 . 280 27 27 GLU HB2 H 2.152 0.004 . 281 27 27 GLU HB3 H 2.030 0.005 . 282 27 27 GLU HG2 H 2.400 0.008 . 283 27 27 GLU HG3 H 2.247 0.003 . 284 27 27 GLU C C 178.689 0.25 . 285 27 27 GLU CA C 58.575 0.25 . 286 27 27 GLU CB C 29.653 0.25 . 287 27 27 GLU CG C 35.437 0.25 . 288 27 27 GLU N N 123.764 0.06 . 289 28 28 PHE H H 8.381 0.015 . 290 28 28 PHE HA H 4.008 0.005 . 291 28 28 PHE HB2 H 3.230 0.008 . 292 28 28 PHE HB3 H 2.822 0.006 . 293 28 28 PHE HD1 H 7.321 0.015 . 294 28 28 PHE HD2 H 7.321 0.015 . 295 28 28 PHE HE1 H 6.889 0.015 . 296 28 28 PHE HE2 H 6.889 0.015 . 297 28 28 PHE HZ H 6.784 0.015 . 298 28 28 PHE C C 177.755 0.25 . 299 28 28 PHE CA C 61.467 0.25 . 300 28 28 PHE CB C 38.811 0.25 . 301 28 28 PHE N N 119.282 0.06 . 302 29 29 SER H H 8.162 0.015 . 303 29 29 SER HA H 4.175 0.002 . 304 29 29 SER HB2 H 3.817 0.006 . 305 29 29 SER HB3 H 3.776 0.003 . 306 29 29 SER C C 178.754 0.25 . 307 29 29 SER CA C 60.985 0.25 . 308 29 29 SER CB C 62.431 0.25 . 309 29 29 SER N N 112.320 0.06 . 310 30 30 ALA H H 8.474 0.015 . 311 30 30 ALA HA H 4.004 0.002 . 312 30 30 ALA HB H 1.418 0.002 . 313 30 30 ALA C C 179.808 0.25 . 314 30 30 ALA CA C 54.960 0.25 . 315 30 30 ALA CB C 18.325 0.25 . 316 30 30 ALA N N 126.418 0.06 . 317 31 31 GLN H H 7.509 0.015 . 318 31 31 GLN HA H 4.203 0.015 . 319 31 31 GLN HB2 H 2.319 0.015 . 320 31 31 GLN HB3 H 1.441 0.001 . 321 31 31 GLN HG2 H 2.377 0.009 . 322 31 31 GLN HG3 H 2.199 0.002 . 323 31 31 GLN HE21 H 8.168 0.015 . 324 31 31 GLN HE22 H 6.355 0.015 . 325 31 31 GLN C C 174.195 0.25 . 326 31 31 GLN CA C 55.201 0.25 . 327 31 31 GLN CB C 26.761 0.25 . 328 31 31 GLN CG C 33.509 0.25 . 329 31 31 GLN N N 112.319 0.06 . 330 31 31 GLN NE2 N 113.338 0.06 . 331 32 32 ASN H H 7.991 0.015 . 332 32 32 ASN HA H 4.032 0.005 . 333 32 32 ASN HB2 H 2.808 0.002 . 334 32 32 ASN HB3 H 2.616 0.005 . 335 32 32 ASN HD21 H 7.441 0.015 . 336 32 32 ASN HD22 H 6.679 0.015 . 337 32 32 ASN C C 174.390 0.25 . 338 32 32 ASN CA C 54.237 0.25 . 339 32 32 ASN CB C 37.124 0.25 . 340 32 32 ASN N N 116.155 0.06 . 341 32 32 ASN ND2 N 113.987 0.06 . 342 33 33 ILE H H 8.186 0.015 . 343 33 33 ILE HA H 3.815 0.008 . 344 33 33 ILE HB H 2.177 0.005 . 345 33 33 ILE HG12 H 1.520 0.007 . 346 33 33 ILE HG13 H 0.753 0.021 . 347 33 33 ILE HG2 H 0.777 0.015 . 348 33 33 ILE HD1 H 0.368 0.001 . 349 33 33 ILE C C 173.382 0.25 . 350 33 33 ILE CA C 60.021 0.25 . 351 33 33 ILE CB C 33.991 0.25 . 352 33 33 ILE CG1 C 25.796 0.25 . 353 33 33 ILE CG2 C 17.361 0.25 . 354 33 33 ILE CD1 C 8.684 0.25 . 355 33 33 ILE N N 116.627 0.06 . 356 34 34 SER H H 7.912 0.015 . 357 34 34 SER HA H 4.346 0.002 . 358 34 34 SER HB2 H 4.499 0.008 . 359 34 34 SER HB3 H 3.879 0.002 . 360 34 34 SER C C 175.397 0.25 . 361 34 34 SER CA C 56.888 0.25 . 362 34 34 SER CB C 65.323 0.25 . 363 34 34 SER N N 123.764 0.06 . 364 35 35 GLY H H 8.772 0.015 . 365 35 35 GLY HA2 H 4.450 0.007 . 366 35 35 GLY HA3 H 3.204 0.007 . 367 35 35 GLY C C 174.436 0.25 . 368 35 35 GLY CA C 48.211 0.25 . 369 35 35 GLY N N 108.722 0.06 . 370 36 36 GLU H H 7.966 0.015 . 371 36 36 GLU HA H 3.716 0.006 . 372 36 36 GLU HB2 H 1.914 0.011 . 373 36 36 GLU HB3 H 1.691 0.006 . 374 36 36 GLU HG2 H 2.125 0.002 . 375 36 36 GLU HG3 H 2.006 0.005 . 376 36 36 GLU C C 178.837 0.25 . 377 36 36 GLU CA C 59.298 0.25 . 378 36 36 GLU CB C 29.412 0.25 . 379 36 36 GLU CG C 35.678 0.25 . 380 36 36 GLU N N 118.336 0.06 . 381 37 37 GLN H H 6.825 0.015 . 382 37 37 GLN HA H 3.921 0.006 . 383 37 37 GLN HB2 H 2.173 0.001 . 384 37 37 GLN HB3 H 1.908 0.004 . 385 37 37 GLN HG2 H 2.445 0.005 . 386 37 37 GLN HG3 H 2.303 0.015 . 387 37 37 GLN HE21 H 7.570 0.015 . 388 37 37 GLN HE22 H 6.965 0.015 . 389 37 37 GLN C C 179.151 0.25 . 390 37 37 GLN CA C 58.816 0.25 . 391 37 37 GLN CB C 28.930 0.25 . 392 37 37 GLN CG C 34.473 0.25 . 393 37 37 GLN N N 114.975 0.06 . 394 37 37 GLN NE2 N 113.633 0.06 . 395 38 38 LEU H H 8.485 0.015 . 396 38 38 LEU HA H 3.591 0.003 . 397 38 38 LEU HB2 H 1.731 0.001 . 398 38 38 LEU HB3 H 1.222 0.002 . 399 38 38 LEU HG H 1.128 0.004 . 400 38 38 LEU HD1 H 0.099 0.002 . 401 38 38 LEU HD2 H 0.730 0.001 . 402 38 38 LEU C C 177.478 0.25 . 403 38 38 LEU CA C 57.852 0.25 . 404 38 38 LEU CB C 42.668 0.25 . 405 38 38 LEU CG C 26.279 0.25 . 406 38 38 LEU CD1 C 25.314 0.25 . 407 38 38 LEU CD2 C 23.627 0.25 . 408 38 38 LEU N N 123.293 0.06 . 409 39 39 LEU H H 6.954 0.015 . 410 39 39 LEU HA H 3.669 0.008 . 411 39 39 LEU HB2 H 1.490 0.002 . 412 39 39 LEU HB3 H 1.298 0.004 . 413 39 39 LEU HG H 1.393 0.002 . 414 39 39 LEU HD1 H 0.494 0.006 . 415 39 39 LEU HD2 H 0.441 0.002 . 416 39 39 LEU C C 177.274 0.25 . 417 39 39 LEU CA C 56.406 0.25 . 418 39 39 LEU CB C 42.186 0.25 . 419 39 39 LEU CG C 26.520 0.25 . 420 39 39 LEU CD1 C 25.314 0.25 . 421 39 39 LEU CD2 C 22.422 0.25 . 422 39 39 LEU N N 111.612 0.06 . 423 40 40 GLN H H 7.161 0.015 . 424 40 40 GLN HA H 4.324 0.004 . 425 40 40 GLN HB2 H 2.160 0.002 . 426 40 40 GLN HB3 H 1.731 0.002 . 427 40 40 GLN HG2 H 2.278 0.008 . 428 40 40 GLN HG3 H 2.153 0.005 . 429 40 40 GLN HE21 H 7.277 0.015 . 430 40 40 GLN HE22 H 6.752 0.015 . 431 40 40 GLN C C 176.193 0.25 . 432 40 40 GLN CA C 54.237 0.25 . 433 40 40 GLN CB C 29.412 0.25 . 434 40 40 GLN CG C 33.268 0.25 . 435 40 40 GLN N N 114.326 0.06 . 436 40 40 GLN NE2 N 112.188 0.06 . 437 41 41 LEU H H 7.136 0.015 . 438 41 41 LEU HA H 3.855 0.001 . 439 41 41 LEU HB2 H 1.808 0.002 . 440 41 41 LEU HB3 H 0.951 0.002 . 441 41 41 LEU HG H 2.105 0.006 . 442 41 41 LEU HD1 H 0.732 0.015 . 443 41 41 LEU HD2 H 0.488 0.015 . 444 41 41 LEU C C 175.250 0.25 . 445 41 41 LEU CA C 56.647 0.25 . 446 41 41 LEU CB C 42.186 0.25 . 447 41 41 LEU CG C 25.555 0.25 . 448 41 41 LEU CD1 C 27.243 0.25 . 449 41 41 LEU CD2 C 23.627 0.25 . 450 41 41 LEU N N 119.399 0.06 . 451 42 42 ASP H H 6.855 0.015 . 452 42 42 ASP HA H 4.544 0.004 . 453 42 42 ASP HB2 H 3.006 0.003 . 454 42 42 ASP HB3 H 2.615 0.003 . 455 42 42 ASP C C 175.823 0.25 . 456 42 42 ASP CA C 51.344 0.25 . 457 42 42 ASP CB C 42.186 0.25 . 458 42 42 ASP N N 119.814 0.06 . 459 43 43 GLY H H 8.973 0.015 . 460 43 43 GLY HA2 H 4.078 0.001 . 461 43 43 GLY HA3 H 3.487 0.015 . 462 43 43 GLY C C 175.601 0.25 . 463 43 43 GLY CA C 48.211 0.25 . 464 43 43 GLY N N 106.648 0.06 . 465 44 44 ASN H H 8.003 0.015 . 466 44 44 ASN HA H 4.264 0.005 . 467 44 44 ASN HB2 H 2.805 0.001 . 468 44 44 ASN HB3 H 2.607 0.005 . 469 44 44 ASN HD21 H 7.716 0.015 . 470 44 44 ASN HD22 H 6.917 0.015 . 471 44 44 ASN C C 178.874 0.25 . 472 44 44 ASN CA C 56.165 0.25 . 473 44 44 ASN CB C 37.365 0.25 . 474 44 44 ASN N N 119.277 0.06 . 475 44 44 ASN ND2 N 114.134 0.06 . 476 45 45 LYS H H 8.528 0.015 . 477 45 45 LYS HA H 3.938 0.007 . 478 45 45 LYS HB2 H 1.725 0.005 . 479 45 45 LYS HB3 H 1.559 0.003 . 480 45 45 LYS HG2 H 1.559 0.003 . 481 45 45 LYS HG3 H 1.319 0.002 . 482 45 45 LYS HD2 H 1.546 0.010 . 483 45 45 LYS HD3 H 1.546 0.010 . 484 45 45 LYS HE2 H 2.808 0.002 . 485 45 45 LYS HE3 H 2.808 0.002 . 486 45 45 LYS C C 179.484 0.25 . 487 45 45 LYS CA C 59.057 0.25 . 488 45 45 LYS CB C 33.750 0.25 . 489 45 45 LYS CG C 25.796 0.25 . 490 45 45 LYS CD C 29.653 0.25 . 491 45 45 LYS CE C 42.186 0.25 . 492 45 45 LYS N N 122.585 0.06 . 493 46 46 LEU H H 8.302 0.015 . 494 46 46 LEU HA H 3.883 0.002 . 495 46 46 LEU HB2 H 1.878 0.015 . 496 46 46 LEU HB3 H 1.439 0.002 . 497 46 46 LEU HG H 1.711 0.002 . 498 46 46 LEU HD1 H 0.692 0.007 . 499 46 46 LEU HD2 H 0.911 0.008 . 500 46 46 LEU C C 179.475 0.25 . 501 46 46 LEU CA C 58.093 0.25 . 502 46 46 LEU CB C 40.499 0.25 . 503 46 46 LEU CG C 27.002 0.25 . 504 46 46 LEU CD1 C 25.073 0.25 . 505 46 46 LEU CD2 C 23.386 0.25 . 506 46 46 LEU N N 118.286 0.06 . 507 47 47 LYS H H 8.021 0.015 . 508 47 47 LYS HA H 3.498 0.008 . 509 47 47 LYS HB2 H 1.732 0.002 . 510 47 47 LYS HB3 H 1.732 0.002 . 511 47 47 LYS HG2 H 1.401 0.009 . 512 47 47 LYS HG3 H 1.121 0.002 . 513 47 47 LYS HD2 H 1.479 0.010 . 514 47 47 LYS HD3 H 1.479 0.010 . 515 47 47 LYS HE2 H 2.683 0.002 . 516 47 47 LYS HE3 H 2.683 0.002 . 517 47 47 LYS C C 180.353 0.25 . 518 47 47 LYS CA C 60.503 0.25 . 519 47 47 LYS CB C 32.304 0.25 . 520 47 47 LYS CG C 26.520 0.25 . 521 47 47 LYS CD C 30.135 0.25 . 522 47 47 LYS CE C 41.704 0.25 . 523 47 47 LYS N N 120.225 0.06 . 524 48 48 ALA H H 7.533 0.015 . 525 48 48 ALA HA H 4.032 0.005 . 526 48 48 ALA HB H 1.375 0.007 . 527 48 48 ALA C C 179.281 0.25 . 528 48 48 ALA CA C 54.478 0.25 . 529 48 48 ALA CB C 17.843 0.25 . 530 48 48 ALA N N 122.821 0.06 . 531 49 49 LEU H H 7.216 0.015 . 532 49 49 LEU HA H 4.081 0.005 . 533 49 49 LEU HB2 H 1.616 0.005 . 534 49 49 LEU HB3 H 1.533 0.004 . 535 49 49 LEU HG H 1.342 0.001 . 536 49 49 LEU HD1 H -0.047 0.001 . 537 49 49 LEU HD2 H 0.347 0.005 . 538 49 49 LEU C C 174.852 0.25 . 539 49 49 LEU CA C 55.442 0.25 . 540 49 49 LEU CB C 42.186 0.25 . 541 49 49 LEU CG C 27.002 0.25 . 542 49 49 LEU CD1 C 25.555 0.25 . 543 49 49 LEU CD2 C 23.627 0.25 . 544 49 49 LEU N N 119.517 0.06 . 545 50 50 GLY H H 7.588 0.015 . 546 50 50 GLY HA2 H 4.371 0.003 . 547 50 50 GLY HA3 H 3.615 0.003 . 548 50 50 GLY C C 174.371 0.25 . 549 50 50 GLY CA C 44.596 0.25 . 550 50 50 GLY N N 104.061 0.06 . 551 51 51 MET H H 8.064 0.015 . 552 51 51 MET HA H 4.502 0.010 . 553 51 51 MET HB2 H 1.881 0.002 . 554 51 51 MET HB3 H 1.646 0.011 . 555 51 51 MET C C 174.547 0.25 . 556 51 51 MET CA C 54.237 0.25 . 557 51 51 MET CB C 31.340 0.25 . 558 51 51 MET N N 122.936 0.06 . 559 52 52 THR H H 8.198 0.015 . 560 52 52 THR HA H 3.745 0.001 . 561 52 52 THR HB H 4.181 0.008 . 562 52 52 THR HG2 H 1.082 0.015 . 563 52 52 THR C C 176.128 0.25 . 564 52 52 THR CA C 63.636 0.25 . 565 52 52 THR CB C 68.457 0.25 . 566 52 52 THR CG2 C 19.380 0.25 . 567 52 52 THR N N 118.396 0.06 . 568 53 53 SER H H 8.296 0.015 . 569 53 53 SER HA H 4.423 0.004 . 570 53 53 SER HB2 H 4.078 0.001 . 571 53 53 SER HB3 H 3.687 0.002 . 572 53 53 SER C C 175.989 0.25 . 573 53 53 SER CA C 56.888 0.25 . 574 53 53 SER CB C 63.395 0.25 . 575 53 53 SER N N 118.161 0.06 . 576 54 54 SER H H 9.162 0.015 . 577 54 54 SER HA H 3.827 0.015 . 578 54 54 SER C C 177.339 0.25 . 579 54 54 SER CA C 62.431 0.25 . 580 54 54 SER N N 127.599 0.06 . 581 55 55 GLN H H 8.332 0.015 . 582 55 55 GLN HA H 3.962 0.008 . 583 55 55 GLN HB2 H 1.902 0.015 . 584 55 55 GLN HB3 H 1.845 0.015 . 585 55 55 GLN HG2 H 2.278 0.008 . 586 55 55 GLN HG3 H 2.278 0.008 . 587 55 55 GLN HE21 H 7.511 0.015 . 588 55 55 GLN HE22 H 6.764 0.015 . 589 55 55 GLN C C 178.615 0.25 . 590 55 55 GLN CA C 59.780 0.25 . 591 55 55 GLN CB C 28.207 0.25 . 592 55 55 GLN CG C 34.473 0.25 . 593 55 55 GLN N N 123.115 0.06 . 594 55 55 GLN NE2 N 112.306 0.06 . 595 56 56 ASP H H 7.722 0.015 . 596 56 56 ASP HA H 4.325 0.004 . 597 56 56 ASP HB2 H 2.585 0.001 . 598 56 56 ASP HB3 H 2.391 0.002 . 599 56 56 ASP C C 177.330 0.25 . 600 56 56 ASP CA C 57.370 0.25 . 601 56 56 ASP CB C 39.052 0.25 . 602 56 56 ASP N N 123.231 0.06 . 603 57 57 ARG H H 7.582 0.015 . 604 57 57 ARG HA H 3.833 0.002 . 605 57 57 ARG HB2 H 1.793 0.012 . 606 57 57 ARG HB3 H 1.489 0.015 . 607 57 57 ARG HG2 H 1.875 0.004 . 608 57 57 ARG HG3 H 1.186 0.015 . 609 57 57 ARG HD2 H 3.352 0.008 . 610 57 57 ARG HD3 H 3.074 0.001 . 611 57 57 ARG C C 178.393 0.25 . 612 57 57 ARG CA C 60.503 0.25 . 613 57 57 ARG CB C 30.858 0.25 . 614 57 57 ARG CG C 28.689 0.25 . 615 57 57 ARG CD C 44.355 0.25 . 616 57 57 ARG N N 116.804 0.06 . 617 58 58 ALA H H 7.960 0.015 . 618 58 58 ALA HA H 3.891 0.012 . 619 58 58 ALA HB H 1.368 0.002 . 620 58 58 ALA C C 180.372 0.25 . 621 58 58 ALA CA C 54.960 0.25 . 622 58 58 ALA CB C 17.843 0.25 . 623 58 58 ALA N N 119.990 0.06 . 624 59 59 LEU H H 7.557 0.015 . 625 59 59 LEU HA H 4.083 0.007 . 626 59 59 LEU HB2 H 1.994 0.004 . 627 59 59 LEU HB3 H 1.593 0.006 . 628 59 59 LEU HG H 1.326 0.007 . 629 59 59 LEU HD1 H 0.832 0.004 . 630 59 59 LEU HD2 H 0.834 0.005 . 631 59 59 LEU C C 178.347 0.25 . 632 59 59 LEU CA C 58.093 0.25 . 633 59 59 LEU CB C 41.463 0.25 . 634 59 59 LEU CG C 27.243 0.25 . 635 59 59 LEU CD1 C 26.038 0.25 . 636 59 59 LEU CD2 C 23.627 0.25 . 637 59 59 LEU N N 121.524 0.06 . 638 60 60 VAL H H 7.832 0.015 . 639 60 60 VAL HA H 3.304 0.008 . 640 60 60 VAL HB H 1.979 0.002 . 641 60 60 VAL HG1 H 0.737 0.005 . 642 60 60 VAL HG2 H 0.908 0.005 . 643 60 60 VAL C C 177.672 0.25 . 644 60 60 VAL CA C 67.493 0.25 . 645 60 60 VAL CB C 31.340 0.25 . 646 60 60 VAL CG1 C 24.109 0.25 . 647 60 60 VAL CG2 C 21.699 0.25 . 648 60 60 VAL N N 118.277 0.06 . 649 61 61 LYS H H 8.314 0.015 . 650 61 61 LYS HA H 3.742 0.008 . 651 61 61 LYS HB2 H 1.734 0.001 . 652 61 61 LYS HB3 H 1.734 0.001 . 653 61 61 LYS HG2 H 1.493 0.007 . 654 61 61 LYS HG3 H 1.262 0.003 . 655 61 61 LYS HD2 H 1.516 0.003 . 656 61 61 LYS HD3 H 1.516 0.003 . 657 61 61 LYS HE2 H 2.766 0.008 . 658 61 61 LYS HE3 H 2.766 0.008 . 659 61 61 LYS C C 179.558 0.25 . 660 61 61 LYS CA C 60.503 0.25 . 661 61 61 LYS CB C 32.304 0.25 . 662 61 61 LYS CG C 25.314 0.25 . 663 61 61 LYS CD C 29.653 0.25 . 664 61 61 LYS CE C 41.463 0.25 . 665 61 61 LYS N N 117.275 0.06 . 666 62 62 LYS H H 7.979 0.015 . 667 62 62 LYS HA H 3.974 0.007 . 668 62 62 LYS HB2 H 1.913 0.015 . 669 62 62 LYS HB3 H 1.913 0.015 . 670 62 62 LYS HG2 H 1.416 0.001 . 671 62 62 LYS HG3 H 1.270 0.015 . 672 62 62 LYS HD2 H 1.562 0.001 . 673 62 62 LYS HD3 H 1.562 0.001 . 674 62 62 LYS HE2 H 2.858 0.002 . 675 62 62 LYS HE3 H 2.858 0.002 . 676 62 62 LYS C C 179.290 0.25 . 677 62 62 LYS CA C 59.539 0.25 . 678 62 62 LYS CB C 32.545 0.25 . 679 62 62 LYS CG C 24.832 0.25 . 680 62 62 LYS CD C 29.653 0.25 . 681 62 62 LYS CE C 41.945 0.25 . 682 62 62 LYS N N 120.245 0.06 . 683 63 63 LYS H H 8.339 0.015 . 684 63 63 LYS HA H 4.151 0.002 . 685 63 63 LYS HB2 H 2.205 0.008 . 686 63 63 LYS HB3 H 2.076 0.002 . 687 63 63 LYS HG2 H 1.658 0.004 . 688 63 63 LYS HG3 H 1.410 0.008 . 689 63 63 LYS HD2 H 1.663 0.002 . 690 63 63 LYS HD3 H 1.592 0.004 . 691 63 63 LYS HE2 H 2.842 0.011 . 692 63 63 LYS HE3 H 2.689 0.005 . 693 63 63 LYS C C 180.224 0.25 . 694 63 63 LYS CA C 57.129 0.25 . 695 63 63 LYS CB C 31.340 0.25 . 696 63 63 LYS CG C 24.350 0.25 . 697 63 63 LYS CD C 27.484 0.25 . 698 63 63 LYS CE C 42.186 0.25 . 699 63 63 LYS N N 118.688 0.06 . 700 64 64 LEU H H 8.882 0.015 . 701 64 64 LEU HA H 4.075 0.002 . 702 64 64 LEU HB2 H 1.821 0.015 . 703 64 64 LEU HB3 H 1.269 0.015 . 704 64 64 LEU HG H 1.832 0.002 . 705 64 64 LEU HD1 H 0.660 0.002 . 706 64 64 LEU HD2 H 0.493 0.005 . 707 64 64 LEU C C 179.216 0.25 . 708 64 64 LEU CA C 58.093 0.25 . 709 64 64 LEU CB C 41.704 0.25 . 710 64 64 LEU CG C 26.761 0.25 . 711 64 64 LEU CD1 C 25.796 0.25 . 712 64 64 LEU CD2 C 23.386 0.25 . 713 64 64 LEU N N 120.933 0.06 . 714 65 65 LYS H H 7.747 0.015 . 715 65 65 LYS HA H 3.858 0.002 . 716 65 65 LYS HB2 H 1.925 0.015 . 717 65 65 LYS HB3 H 1.855 0.015 . 718 65 65 LYS HG2 H 1.439 0.002 . 719 65 65 LYS HG3 H 1.301 0.008 . 720 65 65 LYS HD2 H 1.588 0.002 . 721 65 65 LYS HD3 H 1.588 0.002 . 722 65 65 LYS HE2 H 2.863 0.008 . 723 65 65 LYS HE3 H 2.863 0.008 . 724 65 65 LYS C C 179.216 0.25 . 725 65 65 LYS CA C 59.780 0.25 . 726 65 65 LYS CB C 32.063 0.25 . 727 65 65 LYS CG C 24.832 0.25 . 728 65 65 LYS CD C 29.412 0.25 . 729 65 65 LYS CE C 42.186 0.25 . 730 65 65 LYS N N 119.989 0.06 . 731 66 66 GLU H H 7.688 0.015 . 732 66 66 GLU HA H 3.923 0.005 . 733 66 66 GLU HB2 H 2.169 0.004 . 734 66 66 GLU HB3 H 2.029 0.003 . 735 66 66 GLU HG2 H 2.449 0.008 . 736 66 66 GLU HG3 H 2.153 0.005 . 737 66 66 GLU C C 179.558 0.25 . 738 66 66 GLU CA C 58.816 0.25 . 739 66 66 GLU CB C 29.412 0.25 . 740 66 66 GLU CG C 36.160 0.25 . 741 66 66 GLU N N 118.080 0.06 . 742 67 67 MET H H 7.997 0.015 . 743 67 67 MET HA H 4.024 0.015 . 744 67 67 MET HB2 H 2.050 0.001 . 745 67 67 MET HB3 H 1.799 0.004 . 746 67 67 MET HG2 H 2.616 0.005 . 747 67 67 MET HG3 H 2.299 0.006 . 748 67 67 MET C C 178.430 0.25 . 749 67 67 MET CA C 58.575 0.25 . 750 67 67 MET CB C 33.509 0.25 . 751 67 67 MET CG C 31.822 0.25 . 752 67 67 MET N N 118.986 0.06 . 753 68 68 LYS H H 8.052 0.015 . 754 68 68 LYS HA H 3.813 0.004 . 755 68 68 LYS HB2 H 1.803 0.015 . 756 68 68 LYS HB3 H 1.703 0.015 . 757 68 68 LYS HG2 H 1.424 0.009 . 758 68 68 LYS HG3 H 1.242 0.015 . 759 68 68 LYS HD2 H 1.515 0.002 . 760 68 68 LYS HD3 H 1.515 0.002 . 761 68 68 LYS HE2 H 2.766 0.007 . 762 68 68 LYS HE3 H 2.766 0.007 . 763 68 68 LYS C C 178.338 0.25 . 764 68 68 LYS CA C 59.057 0.25 . 765 68 68 LYS CB C 32.304 0.25 . 766 68 68 LYS CG C 25.555 0.25 . 767 68 68 LYS CD C 29.412 0.25 . 768 68 68 LYS CE C 42.186 0.25 . 769 68 68 LYS N N 119.315 0.06 . 770 69 69 MET H H 7.838 0.015 . 771 69 69 MET HA H 4.200 0.002 . 772 69 69 MET HB2 H 2.016 0.013 . 773 69 69 MET HB3 H 2.016 0.013 . 774 69 69 MET HG2 H 2.612 0.003 . 775 69 69 MET HG3 H 2.493 0.004 . 776 69 69 MET C C 177.598 0.25 . 777 69 69 MET CA C 57.129 0.25 . 778 69 69 MET CB C 32.304 0.25 . 779 69 69 MET CG C 31.822 0.25 . 780 69 69 MET N N 117.807 0.06 . 781 70 70 SER H H 7.735 0.015 . 782 70 70 SER HA H 4.273 0.002 . 783 70 70 SER HB2 H 3.833 0.002 . 784 70 70 SER HB3 H 3.833 0.002 . 785 70 70 SER C C 174.981 0.25 . 786 70 70 SER CA C 59.539 0.25 . 787 70 70 SER CB C 63.395 0.25 . 788 70 70 SER N N 114.562 0.06 . 789 71 71 LEU H H 7.686 0.015 . 790 71 71 LEU HA H 4.174 0.002 . 791 71 71 LEU HB2 H 1.589 0.002 . 792 71 71 LEU HB3 H 1.465 0.002 . 793 71 71 LEU HG H 1.588 0.002 . 794 71 71 LEU HD1 H 0.732 0.015 . 795 71 71 LEU HD2 H 0.708 0.015 . 796 71 71 LEU C C 177.607 0.25 . 797 71 71 LEU CA C 55.442 0.25 . 798 71 71 LEU CB C 42.186 0.25 . 799 71 71 LEU CG C 26.761 0.25 . 800 71 71 LEU CD1 C 25.314 0.25 . 801 71 71 LEU CD2 C 23.145 0.25 . 802 71 71 LEU N N 122.289 0.06 . 803 72 72 GLU H H 7.863 0.015 . 804 72 72 GLU HA H 4.099 0.001 . 805 72 72 GLU HB2 H 1.926 0.015 . 806 72 72 GLU HB3 H 1.832 0.002 . 807 72 72 GLU HG2 H 2.198 0.002 . 808 72 72 GLU HG3 H 2.104 0.005 . 809 72 72 GLU C C 176.257 0.25 . 810 72 72 GLU CA C 56.647 0.25 . 811 72 72 GLU CB C 30.135 0.25 . 812 72 72 GLU CG C 36.160 0.25 . 813 72 72 GLU N N 119.930 0.06 . 814 73 73 LYS H H 7.942 0.015 . 815 73 73 LYS HA H 4.175 0.002 . 816 73 73 LYS HB2 H 1.714 0.007 . 817 73 73 LYS HB3 H 1.611 0.015 . 818 73 73 LYS HG2 H 1.299 0.004 . 819 73 73 LYS HG3 H 1.299 0.004 . 820 73 73 LYS HD2 H 1.536 0.001 . 821 73 73 LYS HD3 H 1.536 0.001 . 822 73 73 LYS C C 175.129 0.25 . 823 73 73 LYS CA C 56.165 0.25 . 824 73 73 LYS CB C 33.027 0.25 . 825 73 73 LYS CG C 24.350 0.25 . 826 73 73 LYS CD C 28.930 0.25 . 827 73 73 LYS N N 121.758 0.06 . 828 74 74 ALA H H 7.832 0.015 . 829 74 74 ALA HA H 3.971 0.003 . 830 74 74 ALA HB H 1.186 0.005 . 831 74 74 ALA C C 174.048 0.25 . 832 74 74 ALA CA C 53.755 0.25 . 833 74 74 ALA CB C 20.012 0.25 . 834 74 74 ALA N N 131.315 0.06 . stop_ save_