data_17089 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SH3-F2 ; _BMRB_accession_number 17089 _BMRB_flat_file_name bmr17089.str _Entry_type original _Submission_date 2010-07-30 _Accession_date 2010-07-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'THE SEQUENCE, INVOLVING POLYPROLINE LIGAND MGAPPLPPYSA AND GG LINKER, WAS CONJUGATED WITH THE N-TERMINAL OF CIRCULAR PERMUTANT S19P20s (PDB ID 1TUC) INSTEAD OF THE FIRST AMINO ACIDS GP' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kutyshenko Viktor P. . 2 Gushchina Lyubov V. . 3 Khristoforov Vladimir S. . 4 Prokhorov Dmitry A. . 5 Timchenko Maria A. . 6 Kudrevatykh Yuri A. . 7 Fedyukina Daria V. . 8 Filimonov Vladimir V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 439 "13C chemical shifts" 319 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-02 original author . stop_ _Original_release_date 2012-08-02 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Chimeric SHA-D domain ("SH3-Bergerac"): 3D-structure and dynamics studies in solution' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kutyshenko Viktor P. . 2 Gushchina Lyubov V. . 3 Khristoforov Vladimir S. . 4 Prokhorov Dmitry A. . 5 Timchenko Maria A. . 6 Kudrevatykh Yuri A. . 7 Fedyukina Daria V. . 8 Filimonov Vladimir V. . stop_ _Journal_abbreviation 'Bioorg. Khim.' _Journal_volume 36 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 505 _Page_last 513 _Year 2010 _Details ; Bioorg Khim. 2010 Jul-Aug;36(4):505-13. [Chimeric SHA-D domain ("SH3-Bergerac"): 3D-structure and dynamics studies in solution]. [Article in Russian] ; save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SH3 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SH3 monomer' $SH3-F2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'signal transduction' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SH3-F2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SH3-F2 _Molecular_mass 8124.332 _Mol_thiol_state 'not present' loop_ _Biological_function 'signal transduction' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 73 _Mol_residue_sequence ; MGAPPLPPYSAGGREVTMKK GDILTLLNSTNKDWWKVEVN DRQGFVPAAYVKKLDSGTGK ELVLALYDYQEKS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 ALA 4 PRO 5 PRO 6 LEU 7 PRO 8 PRO 9 TYR 10 SER 11 ALA 12 GLY 13 GLY 14 ARG 15 GLU 16 VAL 17 THR 18 MET 19 LYS 20 LYS 21 GLY 22 ASP 23 ILE 24 LEU 25 THR 26 LEU 27 LEU 28 ASN 29 SER 30 THR 31 ASN 32 LYS 33 ASP 34 TRP 35 TRP 36 LYS 37 VAL 38 GLU 39 VAL 40 ASN 41 ASP 42 ARG 43 GLN 44 GLY 45 PHE 46 VAL 47 PRO 48 ALA 49 ALA 50 TYR 51 VAL 52 LYS 53 LYS 54 LEU 55 ASP 56 SER 57 GLY 58 THR 59 GLY 60 LYS 61 GLU 62 LEU 63 VAL 64 LEU 65 ALA 66 LEU 67 TYR 68 ASP 69 TYR 70 GLN 71 GLU 72 LYS 73 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 11027 "alpha-spectrin SH3-F2" 100.00 73 100.00 100.00 5.26e-45 PDB 1BK2 "A-Spectrin Sh3 Domain D48g Mutant" 57.53 57 97.62 97.62 6.24e-20 PDB 1TUC "Alpha-Spectrin Src Homology 3 Domain, Circular Permutant, Cut At S19-P20" 84.93 63 98.39 98.39 1.09e-34 PDB 2KXD "The Structure Of Sh3-F2" 100.00 73 100.00 100.00 5.26e-45 PDB 3M0S "Crystal Structure Of The R21d Mutant Of Alpha-Spectrin Sh3 Domain. Crystal Obtained In Ammonium Sulphate At Ph 7" 56.16 57 100.00 100.00 3.84e-20 REF XP_006119095 "PREDICTED: LOW QUALITY PROTEIN: spectrin alpha chain, non-erythrocytic 1 [Pelodiscus sinensis]" 57.53 2479 100.00 100.00 3.26e-19 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $SH3-F2 Chicken 9031 Eukaryota Metazoa Gallus gallus BL21DE3 sh3f2 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 $SH3-F2 'recombinant technology' . Escherichia coli . pBAT-4 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20mM sodium acetate pH=4.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SH3-F2 1.5 mM '[U-98% 13C; U-98% 15N]' 'sodium acetate' 20 mM '[U-99% 2H]' 'sodium azide' 0.03 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'P.GUNTERT ET AL.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 'Bruker Biospin' . . 'Cornilescu, Delaglio and Bax' . . 'Guntert, Mumenthaler and Wuthrich' . . 'Keller and Wuthrich' . . 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' collection 'data analysis' 'dihedral angle prediction' processing 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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_CC(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY-ali_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY-ali' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY-aro_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY-aro' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY-ali_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY-ali' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY-aro_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY-aro' _Sample_label $sample_1 save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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 'ionic strength' 20 . mM pH 4.0 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_ _Software_label $xwinnmr stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CC(CO)NH' '3D HCCH-TOCSY-ali' '3D HCCH-TOCSY-aro' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY-ali' '3D 1H-13C NOESY-aro' '3D HNCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'SH3 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 1 1 MET H H 7.259 0.020 1 2 1 1 MET HA H 3.263 0.020 1 3 1 1 MET HB2 H 1.755 0.020 2 4 1 1 MET HB3 H 1.755 0.020 2 5 1 1 MET HG2 H 1.916 0.020 2 6 1 1 MET HG3 H 1.916 0.020 2 7 1 1 MET CA C 43.281 0.400 1 8 1 1 MET CB C 26.862 0.400 1 9 1 1 MET N N 115.193 0.400 1 10 2 2 GLY H H 7.187 0.020 1 11 2 2 GLY HA2 H 3.801 0.020 2 12 2 2 GLY HA3 H 3.801 0.020 2 13 2 2 GLY C C 168.722 0.400 1 14 2 2 GLY CA C 42.837 0.400 1 15 2 2 GLY N N 115.627 0.400 1 16 3 3 ALA H H 8.373 0.020 1 17 3 3 ALA HA H 3.550 0.020 1 18 3 3 ALA HB H 0.892 0.020 1 19 3 3 ALA CA C 50.904 0.400 1 20 3 3 ALA CB C 17.001 0.400 1 21 3 3 ALA N N 124.583 0.400 1 22 4 4 PRO HA H 4.524 0.020 1 23 4 4 PRO HB2 H 2.246 0.020 2 24 4 4 PRO HB3 H 2.246 0.020 2 25 4 4 PRO HD2 H 2.634 0.020 2 26 4 4 PRO HD3 H 2.145 0.020 2 27 4 4 PRO HG2 H 1.545 0.020 2 28 4 4 PRO HG3 H 1.655 0.020 2 29 4 4 PRO CA C 61.753 0.400 1 30 4 4 PRO CB C 29.578 0.400 1 31 4 4 PRO CD C 49.738 0.400 1 32 4 4 PRO CG C 26.463 0.400 1 33 5 5 PRO HA H 4.348 0.020 1 34 5 5 PRO HB2 H 2.237 0.020 2 35 5 5 PRO HB3 H 1.774 0.020 2 36 5 5 PRO HD2 H 3.682 0.020 2 37 5 5 PRO HD3 H 3.465 0.020 2 38 5 5 PRO HG2 H 1.943 0.020 2 39 5 5 PRO HG3 H 1.943 0.020 2 40 5 5 PRO C C 176.185 0.400 1 41 5 5 PRO CA C 62.967 0.400 1 42 5 5 PRO CB C 31.137 0.400 1 43 5 5 PRO CD C 50.210 0.400 1 44 5 5 PRO CG C 27.134 0.400 1 45 6 6 LEU H H 8.284 0.020 1 46 6 6 LEU HA H 4.296 0.020 1 47 6 6 LEU HB2 H 1.382 0.020 2 48 6 6 LEU HB3 H 1.592 0.020 2 49 6 6 LEU HD1 H 1.059 0.020 2 50 6 6 LEU HD2 H 0.743 0.020 2 51 6 6 LEU HG H 1.810 0.020 1 52 6 6 LEU CA C 52.516 0.400 1 53 6 6 LEU CB C 41.309 0.400 1 54 6 6 LEU CD1 C 25.157 0.400 1 55 6 6 LEU CD2 C 24.788 0.400 1 56 6 6 LEU CG C 27.036 0.400 1 57 6 6 LEU N N 122.369 0.400 1 58 7 7 PRO HA H 4.517 0.020 1 59 7 7 PRO HB2 H 1.866 0.020 2 60 7 7 PRO HB3 H 1.655 0.020 2 61 7 7 PRO HD2 H 3.324 0.020 2 62 7 7 PRO HD3 H 2.880 0.020 2 63 7 7 PRO HG2 H 1.298 0.020 2 64 7 7 PRO HG3 H 0.540 0.020 2 65 7 7 PRO CA C 61.165 0.400 1 66 7 7 PRO CB C 30.373 0.400 1 67 7 7 PRO CD C 49.926 0.400 1 68 7 7 PRO CG C 26.565 0.400 1 69 8 8 PRO HA H 4.454 0.020 1 70 8 8 PRO HB2 H 2.047 0.020 2 71 8 8 PRO HB3 H 2.153 0.020 2 72 8 8 PRO HD2 H 3.500 0.020 2 73 8 8 PRO HD3 H 3.696 0.020 2 74 8 8 PRO HG2 H 1.956 0.020 2 75 8 8 PRO HG3 H 1.956 0.020 2 76 8 8 PRO C C 175.451 0.400 1 77 8 8 PRO CA C 63.232 0.400 1 78 8 8 PRO CB C 30.239 0.400 1 79 8 8 PRO CD C 50.350 0.400 1 80 8 8 PRO CG C 27.001 0.400 1 81 9 9 TYR H H 7.485 0.020 1 82 9 9 TYR HA H 4.655 0.020 1 83 9 9 TYR HB2 H 2.949 0.020 2 84 9 9 TYR HB3 H 2.988 0.020 2 85 9 9 TYR HD1 H 6.893 0.020 1 86 9 9 TYR HD2 H 6.893 0.020 1 87 9 9 TYR HE1 H 6.761 0.020 1 88 9 9 TYR HE2 H 6.761 0.020 1 89 9 9 TYR C C 174.699 0.400 1 90 9 9 TYR CA C 56.082 0.400 1 91 9 9 TYR CB C 39.416 0.400 1 92 9 9 TYR CD1 C 133.465 0.400 1 93 9 9 TYR CD2 C 133.435 0.400 1 94 9 9 TYR CE1 C 117.959 0.400 1 95 9 9 TYR CE2 C 117.959 0.400 1 96 9 9 TYR N N 118.183 0.400 1 97 10 10 SER H H 8.120 0.020 1 98 10 10 SER HA H 4.240 0.020 1 99 10 10 SER HB2 H 3.781 0.020 2 100 10 10 SER HB3 H 3.677 0.020 2 101 10 10 SER C C 173.693 0.400 1 102 10 10 SER CA C 57.758 0.400 1 103 10 10 SER CB C 64.015 0.400 1 104 10 10 SER N N 116.751 0.400 1 105 11 11 ALA H H 6.808 0.020 1 106 11 11 ALA HA H 2.994 0.020 1 107 11 11 ALA HB H -0.044 0.020 1 108 11 11 ALA C C 177.520 0.400 1 109 11 11 ALA CA C 52.080 0.400 1 110 11 11 ALA CB C 18.165 0.400 1 111 11 11 ALA N N 123.966 0.400 1 112 12 12 GLY H H 7.803 0.020 1 113 12 12 GLY HA2 H 3.700 0.020 2 114 12 12 GLY HA3 H 3.629 0.020 2 115 12 12 GLY C C 173.871 0.400 1 116 12 12 GLY CA C 45.020 0.400 1 117 12 12 GLY N N 105.312 0.400 1 118 13 13 GLY H H 7.132 0.020 1 119 13 13 GLY HA2 H 4.115 0.020 2 120 13 13 GLY HA3 H 3.970 0.020 2 121 13 13 GLY C C 172.291 0.400 1 122 13 13 GLY CA C 44.438 0.400 1 123 13 13 GLY N N 106.157 0.400 1 124 14 14 ARG H H 8.534 0.020 1 125 14 14 ARG HA H 4.347 0.020 1 126 14 14 ARG HB2 H 1.913 0.020 2 127 14 14 ARG HB3 H 1.948 0.020 2 128 14 14 ARG HD2 H 3.268 0.020 2 129 14 14 ARG HD3 H 3.268 0.020 2 130 14 14 ARG HG2 H 1.641 0.020 2 131 14 14 ARG HG3 H 1.711 0.020 2 132 14 14 ARG C C 176.185 0.400 1 133 14 14 ARG CA C 56.301 0.400 1 134 14 14 ARG CB C 30.773 0.400 1 135 14 14 ARG CD C 43.072 0.400 1 136 14 14 ARG CG C 27.826 0.400 1 137 14 14 ARG N N 120.715 0.400 1 138 15 15 GLU H H 8.633 0.020 1 139 15 15 GLU HA H 5.145 0.020 1 140 15 15 GLU HB2 H 2.075 0.020 2 141 15 15 GLU HB3 H 2.417 0.020 2 142 15 15 GLU HG2 H 2.322 0.020 2 143 15 15 GLU HG3 H 2.322 0.020 2 144 15 15 GLU C C 175.918 0.400 1 145 15 15 GLU CA C 55.791 0.400 1 146 15 15 GLU CB C 30.865 0.400 1 147 15 15 GLU CG C 34.393 0.400 1 148 15 15 GLU N N 122.761 0.400 1 149 16 16 VAL H H 7.880 0.020 1 150 16 16 VAL HA H 4.385 0.020 1 151 16 16 VAL HB H 1.779 0.020 1 152 16 16 VAL HG1 H 0.659 0.020 2 153 16 16 VAL HG2 H 0.659 0.020 2 154 16 16 VAL C C 172.825 0.400 1 155 16 16 VAL CA C 60.734 0.400 1 156 16 16 VAL CB C 34.538 0.400 1 157 16 16 VAL CG1 C 20.385 0.400 1 158 16 16 VAL N N 118.566 0.400 1 159 17 17 THR H H 7.527 0.020 1 160 17 17 THR HA H 4.849 0.020 1 161 17 17 THR HB H 4.102 0.020 1 162 17 17 THR HG1 H 4.655 0.020 1 163 17 17 THR HG2 H 1.251 0.020 1 164 17 17 THR C C 174.004 0.400 1 165 17 17 THR CA C 61.251 0.400 1 166 17 17 THR CB C 70.639 0.400 1 167 17 17 THR CG2 C 21.946 0.400 1 168 17 17 THR N N 116.529 0.400 1 169 18 18 MET H H 9.283 0.020 1 170 18 18 MET HA H 4.861 0.020 1 171 18 18 MET HB2 H 2.180 0.020 2 172 18 18 MET HB3 H 1.957 0.020 2 173 18 18 MET HE H 1.964 0.020 1 174 18 18 MET HG2 H 2.557 0.020 2 175 18 18 MET HG3 H 2.728 0.020 2 176 18 18 MET C C 173.693 0.400 1 177 18 18 MET CA C 54.626 0.400 1 178 18 18 MET CB C 36.248 0.400 1 179 18 18 MET CG C 31.244 0.400 1 180 18 18 MET N N 119.983 0.400 1 181 19 19 LYS H H 8.896 0.020 1 182 19 19 LYS HA H 4.895 0.020 1 183 19 19 LYS HB2 H 1.681 0.020 2 184 19 19 LYS HB3 H 1.681 0.020 2 185 19 19 LYS HD2 H 1.681 0.020 2 186 19 19 LYS HD3 H 1.681 0.020 2 187 19 19 LYS HE2 H 2.988 0.020 2 188 19 19 LYS HE3 H 2.988 0.020 2 189 19 19 LYS HG2 H 1.419 0.020 2 190 19 19 LYS HG3 H 1.419 0.020 2 191 19 19 LYS C C 175.095 0.400 1 192 19 19 LYS CA C 53.535 0.400 1 193 19 19 LYS CB C 34.233 0.400 1 194 19 19 LYS CD C 28.334 0.400 1 195 19 19 LYS CE C 41.820 0.400 1 196 19 19 LYS CG C 23.792 0.400 1 197 19 19 LYS N N 124.615 0.400 1 198 20 20 LYS H H 8.941 0.020 1 199 20 20 LYS HA H 4.561 0.020 1 200 20 20 LYS HB2 H 1.831 0.020 2 201 20 20 LYS HB3 H 1.831 0.020 2 202 20 20 LYS HD2 H 1.648 0.020 2 203 20 20 LYS HD3 H 1.718 0.020 2 204 20 20 LYS HE2 H 2.834 0.020 2 205 20 20 LYS HE3 H 2.834 0.020 2 206 20 20 LYS HG2 H 1.446 0.020 2 207 20 20 LYS HG3 H 1.446 0.020 2 208 20 20 LYS C C 177.142 0.400 1 209 20 20 LYS CA C 58.630 0.400 1 210 20 20 LYS CB C 32.284 0.400 1 211 20 20 LYS CD C 29.250 0.400 1 212 20 20 LYS CE C 42.064 0.400 1 213 20 20 LYS CG C 24.005 0.400 1 214 20 20 LYS N N 122.217 0.400 1 215 21 21 GLY H H 8.865 0.020 1 216 21 21 GLY HA2 H 4.482 0.020 2 217 21 21 GLY HA3 H 3.503 0.020 2 218 21 21 GLY C C 174.004 0.400 1 219 21 21 GLY CA C 44.657 0.400 1 220 21 21 GLY N N 115.664 0.400 1 221 22 22 ASP H H 8.527 0.020 1 222 22 22 ASP HA H 4.501 0.020 1 223 22 22 ASP HB2 H 2.801 0.020 2 224 22 22 ASP HB3 H 2.553 0.020 2 225 22 22 ASP C C 174.249 0.400 1 226 22 22 ASP CA C 55.646 0.400 1 227 22 22 ASP CB C 41.236 0.400 1 228 22 22 ASP N N 122.284 0.400 1 229 23 23 ILE H H 8.105 0.020 1 230 23 23 ILE HA H 5.054 0.020 1 231 23 23 ILE HB H 1.754 0.020 1 232 23 23 ILE HD1 H 0.890 0.020 1 233 23 23 ILE HG12 H 1.092 0.020 2 234 23 23 ILE HG13 H 1.679 0.020 2 235 23 23 ILE HG2 H 0.856 0.020 1 236 23 23 ILE C C 176.296 0.400 1 237 23 23 ILE CA C 60.085 0.400 1 238 23 23 ILE CB C 38.616 0.400 1 239 23 23 ILE CG1 C 27.411 0.400 1 240 23 23 ILE CG2 C 18.292 0.400 1 241 23 23 ILE N N 120.167 0.400 1 242 24 24 LEU H H 9.282 0.020 1 243 24 24 LEU HA H 4.974 0.020 1 244 24 24 LEU HB2 H 1.566 0.020 2 245 24 24 LEU HB3 H 1.411 0.020 2 246 24 24 LEU HD1 H 0.898 0.020 2 247 24 24 LEU HD2 H 0.842 0.020 2 248 24 24 LEU C C 175.562 0.400 1 249 24 24 LEU CA C 53.902 0.400 1 250 24 24 LEU CB C 43.929 0.400 1 251 24 24 LEU CD1 C 26.715 0.400 1 252 24 24 LEU CD2 C 27.312 0.400 1 253 24 24 LEU CG C 27.269 0.400 1 254 24 24 LEU N N 127.196 0.400 1 255 25 25 THR H H 8.515 0.020 1 256 25 25 THR HA H 4.565 0.020 1 257 25 25 THR HB H 4.127 0.020 1 258 25 25 THR HG2 H 1.140 0.020 1 259 25 25 THR C C 173.671 0.400 1 260 25 25 THR CA C 63.361 0.400 1 261 25 25 THR CB C 69.690 0.400 1 262 25 25 THR CG2 C 21.662 0.400 1 263 25 25 THR N N 117.801 0.400 1 264 26 26 LEU H H 8.848 0.020 1 265 26 26 LEU HA H 4.393 0.020 1 266 26 26 LEU HB2 H 1.777 0.020 2 267 26 26 LEU HB3 H 1.777 0.020 2 268 26 26 LEU HD1 H 0.680 0.020 2 269 26 26 LEU HD2 H 0.393 0.020 2 270 26 26 LEU HG H 1.132 0.020 1 271 26 26 LEU C C 174.561 0.400 1 272 26 26 LEU CA C 54.772 0.400 1 273 26 26 LEU CB C 43.201 0.400 1 274 26 26 LEU CD1 C 23.131 0.400 1 275 26 26 LEU CD2 C 24.910 0.400 1 276 26 26 LEU CG C 26.341 0.400 1 277 26 26 LEU N N 129.213 0.400 1 278 27 27 LEU H H 9.099 0.020 1 279 27 27 LEU HA H 4.523 0.020 1 280 27 27 LEU HB2 H 1.391 0.020 2 281 27 27 LEU HB3 H 1.167 0.020 2 282 27 27 LEU HD1 H 0.680 0.020 2 283 27 27 LEU HD2 H 0.729 0.020 2 284 27 27 LEU HG H 1.391 0.020 1 285 27 27 LEU C C 177.476 0.400 1 286 27 27 LEU CA C 55.131 0.400 1 287 27 27 LEU CB C 43.360 0.400 1 288 27 27 LEU CD1 C 21.454 0.400 1 289 27 27 LEU CD2 C 22.254 0.400 1 290 27 27 LEU CG C 26.469 0.400 1 291 27 27 LEU N N 126.293 0.400 1 292 28 28 ASN H H 7.655 0.020 1 293 28 28 ASN HA H 4.707 0.020 1 294 28 28 ASN HB2 H 2.763 0.020 2 295 28 28 ASN HB3 H 2.660 0.020 2 296 28 28 ASN HD21 H 7.919 0.020 2 297 28 28 ASN HD22 H 7.205 0.020 2 298 28 28 ASN C C 174.316 0.400 1 299 28 28 ASN CA C 54.479 0.400 1 300 28 28 ASN CB C 41.016 0.400 1 301 28 28 ASN N N 113.997 0.400 1 302 28 28 ASN ND2 N 114.735 0.400 1 303 29 29 SER H H 9.126 0.020 1 304 29 29 SER HA H 3.920 0.020 1 305 29 29 SER HB2 H 2.041 0.020 2 306 29 29 SER HB3 H 2.892 0.020 2 307 29 29 SER C C 173.381 0.400 1 308 29 29 SER CA C 56.952 0.400 1 309 29 29 SER CB C 62.219 0.400 1 310 29 29 SER N N 123.485 0.400 1 311 30 30 THR H H 8.217 0.020 1 312 30 30 THR HA H 3.984 0.020 1 313 30 30 THR HB H 4.269 0.020 1 314 30 30 THR HG1 H 4.089 0.020 1 315 30 30 THR HG2 H 1.308 0.020 1 316 30 30 THR C C 175.317 0.400 1 317 30 30 THR CA C 65.326 0.400 1 318 30 30 THR CB C 69.544 0.400 1 319 30 30 THR CG2 C 21.662 0.400 1 320 30 30 THR N N 115.195 0.400 1 321 31 31 ASN H H 8.667 0.020 1 322 31 31 ASN HA H 4.861 0.020 1 323 31 31 ASN HB2 H 3.775 0.020 2 324 31 31 ASN HB3 H 2.892 0.020 2 325 31 31 ASN HD21 H 7.973 0.020 2 326 31 31 ASN HD22 H 7.327 0.020 2 327 31 31 ASN C C 174.472 0.400 1 328 31 31 ASN CA C 53.535 0.400 1 329 31 31 ASN CB C 40.290 0.400 1 330 31 31 ASN N N 122.788 0.400 1 331 31 31 ASN ND2 N 113.751 0.400 1 332 32 32 LYS H H 8.502 0.020 1 333 32 32 LYS HA H 4.269 0.020 1 334 32 32 LYS HB2 H 1.848 0.020 2 335 32 32 LYS HB3 H 1.778 0.020 2 336 32 32 LYS HD2 H 1.697 0.020 2 337 32 32 LYS HD3 H 1.697 0.020 2 338 32 32 LYS HE2 H 2.981 0.020 2 339 32 32 LYS HE3 H 2.981 0.020 2 340 32 32 LYS HG2 H 1.438 0.020 2 341 32 32 LYS HG3 H 1.438 0.020 2 342 32 32 LYS C C 176.207 0.400 1 343 32 32 LYS CA C 58.193 0.400 1 344 32 32 LYS CB C 32.575 0.400 1 345 32 32 LYS CD C 28.973 0.400 1 346 32 32 LYS CE C 42.246 0.400 1 347 32 32 LYS CG C 23.721 0.400 1 348 32 32 LYS N N 120.948 0.400 1 349 33 33 ASP H H 8.323 0.020 1 350 33 33 ASP HA H 4.539 0.020 1 351 33 33 ASP HB2 H 2.750 0.020 2 352 33 33 ASP HB3 H 1.964 0.020 2 353 33 33 ASP C C 176.630 0.400 1 354 33 33 ASP CA C 55.644 0.400 1 355 33 33 ASP CB C 43.199 0.400 1 356 33 33 ASP N N 115.183 0.400 1 357 34 34 TRP H H 8.356 0.020 1 358 34 34 TRP HA H 5.145 0.020 1 359 34 34 TRP HB2 H 2.925 0.020 2 360 34 34 TRP HB3 H 2.852 0.020 2 361 34 34 TRP HD1 H 6.972 0.020 1 362 34 34 TRP HE1 H 9.144 0.020 1 363 34 34 TRP HE3 H 7.076 0.020 1 364 34 34 TRP HH2 H 7.208 0.020 1 365 34 34 TRP HZ2 H 7.491 0.020 1 366 34 34 TRP HZ3 H 6.622 0.020 1 367 34 34 TRP C C 174.182 0.400 1 368 34 34 TRP CA C 55.791 0.400 1 369 34 34 TRP CB C 32.648 0.400 1 370 34 34 TRP CD1 C 127.468 0.400 1 371 34 34 TRP CE3 C 119.448 0.400 1 372 34 34 TRP CH2 C 124.256 0.400 1 373 34 34 TRP CZ2 C 114.450 0.400 1 374 34 34 TRP CZ3 C 120.887 0.400 1 375 34 34 TRP N N 122.165 0.400 1 376 34 34 TRP NE1 N 127.314 0.400 1 377 35 35 TRP H H 9.498 0.020 1 378 35 35 TRP HA H 5.531 0.020 1 379 35 35 TRP HB2 H 2.983 0.020 2 380 35 35 TRP HB3 H 2.828 0.020 2 381 35 35 TRP HD1 H 7.582 0.020 1 382 35 35 TRP HE1 H 9.291 0.020 1 383 35 35 TRP HE3 H 7.082 0.020 1 384 35 35 TRP HH2 H 7.217 0.020 1 385 35 35 TRP HZ2 H 7.552 0.020 1 386 35 35 TRP HZ3 H 6.707 0.020 1 387 35 35 TRP C C 174.160 0.400 1 388 35 35 TRP CA C 53.899 0.400 1 389 35 35 TRP CB C 31.483 0.400 1 390 35 35 TRP CD1 C 125.239 0.400 1 391 35 35 TRP CE3 C 121.683 0.400 1 392 35 35 TRP CH2 C 124.734 0.400 1 393 35 35 TRP CZ2 C 114.480 0.400 1 394 35 35 TRP CZ3 C 120.335 0.400 1 395 35 35 TRP N N 124.706 0.400 1 396 35 35 TRP NE1 N 129.359 0.400 1 397 36 36 LYS H H 8.852 0.020 1 398 36 36 LYS HA H 4.361 0.020 1 399 36 36 LYS HB2 H 1.655 0.020 2 400 36 36 LYS HB3 H 1.655 0.020 2 401 36 36 LYS HE2 H 2.974 0.020 2 402 36 36 LYS HE3 H 2.974 0.020 2 403 36 36 LYS HG2 H 1.434 0.020 2 404 36 36 LYS HG3 H 1.340 0.020 2 405 36 36 LYS C C 175.429 0.400 1 406 36 36 LYS CA C 55.500 0.400 1 407 36 36 LYS CB C 34.322 0.400 1 408 36 36 LYS CD C 28.689 0.400 1 409 36 36 LYS CE C 41.749 0.400 1 410 36 36 LYS CG C 25.140 0.400 1 411 36 36 LYS N N 124.398 0.400 1 412 37 37 VAL H H 9.433 0.020 1 413 37 37 VAL HA H 5.363 0.020 1 414 37 37 VAL HB H 2.125 0.020 1 415 37 37 VAL HG1 H 0.835 0.020 2 416 37 37 VAL HG2 H 0.750 0.020 2 417 37 37 VAL C C 173.381 0.400 1 418 37 37 VAL CA C 59.207 0.400 1 419 37 37 VAL CB C 36.794 0.400 1 420 37 37 VAL CG1 C 21.307 0.400 1 421 37 37 VAL CG2 C 18.539 0.400 1 422 37 37 VAL N N 122.097 0.400 1 423 38 38 GLU H H 8.711 0.020 1 424 38 38 GLU HA H 5.383 0.020 1 425 38 38 GLU HB2 H 1.867 0.020 2 426 38 38 GLU HB3 H 1.867 0.020 2 427 38 38 GLU HG2 H 2.196 0.020 2 428 38 38 GLU HG3 H 2.196 0.020 2 429 38 38 GLU C C 174.561 0.400 1 430 38 38 GLU CA C 54.046 0.400 1 431 38 38 GLU CB C 32.357 0.400 1 432 38 38 GLU CG C 33.661 0.400 1 433 38 38 GLU N N 118.261 0.400 1 434 39 39 VAL H H 8.793 0.020 1 435 39 39 VAL HA H 4.476 0.020 1 436 39 39 VAL HB H 2.106 0.020 1 437 39 39 VAL HG1 H 1.037 0.020 2 438 39 39 VAL HG2 H 0.960 0.020 2 439 39 39 VAL C C 174.449 0.400 1 440 39 39 VAL CA C 60.959 0.400 1 441 39 39 VAL CB C 33.521 0.400 1 442 39 39 VAL CG1 C 20.810 0.400 1 443 39 39 VAL CG2 C 18.823 0.400 1 444 39 39 VAL N N 124.388 0.400 1 445 40 40 ASN H H 9.452 0.020 1 446 40 40 ASN HA H 4.295 0.020 1 447 40 40 ASN HB2 H 3.020 0.020 2 448 40 40 ASN HB3 H 2.853 0.020 2 449 40 40 ASN HD21 H 7.602 0.020 2 450 40 40 ASN HD22 H 7.040 0.020 2 451 40 40 ASN C C 174.004 0.400 1 452 40 40 ASN CA C 55.355 0.400 1 453 40 40 ASN CB C 37.306 0.400 1 454 40 40 ASN N N 126.491 0.400 1 455 40 40 ASN ND2 N 113.222 0.400 1 456 41 41 ASP H H 8.741 0.020 1 457 41 41 ASP HA H 4.411 0.020 1 458 41 41 ASP HB2 H 2.950 0.020 2 459 41 41 ASP HB3 H 2.950 0.020 2 460 41 41 ASP C C 174.538 0.400 1 461 41 41 ASP CA C 54.986 0.400 1 462 41 41 ASP CB C 38.688 0.400 1 463 41 41 ASP N N 112.534 0.400 1 464 42 42 ARG H H 8.177 0.020 1 465 42 42 ARG HA H 4.630 0.020 1 466 42 42 ARG HB2 H 1.926 0.020 2 467 42 42 ARG HB3 H 1.784 0.020 2 468 42 42 ARG HD2 H 3.265 0.020 2 469 42 42 ARG HD3 H 3.265 0.020 2 470 42 42 ARG HG2 H 1.655 0.020 2 471 42 42 ARG HG3 H 1.655 0.020 2 472 42 42 ARG C C 174.338 0.400 1 473 42 42 ARG CA C 55.282 0.400 1 474 42 42 ARG CB C 32.211 0.400 1 475 42 42 ARG CD C 43.240 0.400 1 476 42 42 ARG CG C 26.702 0.400 1 477 42 42 ARG N N 120.189 0.400 1 478 43 43 GLN H H 8.367 0.020 1 479 43 43 GLN HA H 5.454 0.020 1 480 43 43 GLN HB2 H 1.835 0.020 2 481 43 43 GLN HB3 H 1.694 0.020 2 482 43 43 GLN HE21 H 7.351 0.020 2 483 43 43 GLN HE22 H 6.717 0.020 2 484 43 43 GLN HG2 H 2.273 0.020 2 485 43 43 GLN HG3 H 2.080 0.020 2 486 43 43 GLN C C 176.141 0.400 1 487 43 43 GLN CA C 53.751 0.400 1 488 43 43 GLN CB C 31.701 0.400 1 489 43 43 GLN CG C 33.720 0.400 1 490 43 43 GLN N N 118.640 0.400 1 491 43 43 GLN NE2 N 110.387 0.400 1 492 44 44 GLY H H 8.608 0.020 1 493 44 44 GLY HA2 H 3.999 0.020 2 494 44 44 GLY HA3 H 3.870 0.020 2 495 44 44 GLY C C 170.244 0.400 1 496 44 44 GLY CA C 45.238 0.400 1 497 44 44 GLY N N 108.501 0.400 1 498 45 45 PHE H H 9.303 0.020 1 499 45 45 PHE HA H 5.634 0.020 1 500 45 45 PHE HB2 H 2.994 0.020 2 501 45 45 PHE HB3 H 2.557 0.020 2 502 45 45 PHE HD1 H 7.020 0.020 1 503 45 45 PHE HD2 H 7.020 0.020 1 504 45 45 PHE HE1 H 7.323 0.020 1 505 45 45 PHE HE2 H 7.323 0.020 1 506 45 45 PHE HZ H 7.322 0.020 1 507 45 45 PHE C C 175.584 0.400 1 508 45 45 PHE CA C 58.553 0.400 1 509 45 45 PHE CB C 42.835 0.400 1 510 45 45 PHE CD1 C 131.510 0.400 1 511 45 45 PHE CD2 C 131.510 0.400 1 512 45 45 PHE CE1 C 129.577 0.400 1 513 45 45 PHE CE2 C 129.577 0.400 1 514 45 45 PHE CZ C 131.544 0.400 1 515 45 45 PHE N N 119.029 0.400 1 516 46 46 VAL H H 9.143 0.020 1 517 46 46 VAL HA H 4.844 0.020 1 518 46 46 VAL HB H 1.817 0.020 1 519 46 46 VAL HG1 H 0.698 0.020 2 520 46 46 VAL HG2 H 1.094 0.020 2 521 46 46 VAL CA C 57.829 0.400 1 522 46 46 VAL CB C 33.376 0.400 1 523 46 46 VAL CG1 C 17.123 0.400 1 524 46 46 VAL CG2 C 22.105 0.400 1 525 46 46 VAL N N 111.131 0.400 1 526 47 47 PRO HA H 3.851 0.020 1 527 47 47 PRO HB2 H 1.143 0.020 2 528 47 47 PRO HB3 H 1.080 0.020 2 529 47 47 PRO HD2 H 2.458 0.020 2 530 47 47 PRO HD3 H 2.286 0.020 2 531 47 47 PRO HG2 H 0.379 0.020 2 532 47 47 PRO HG3 H 0.624 0.020 2 533 47 47 PRO C C 177.654 0.400 1 534 47 47 PRO CA C 61.541 0.400 1 535 47 47 PRO CB C 29.418 0.400 1 536 47 47 PRO CD C 49.846 0.400 1 537 47 47 PRO CG C 27.213 0.400 1 538 48 48 ALA H H 7.631 0.020 1 539 48 48 ALA HA H 2.643 0.020 1 540 48 48 ALA HB H -0.099 0.020 1 541 48 48 ALA C C 178.744 0.400 1 542 48 48 ALA CA C 54.554 0.400 1 543 48 48 ALA CB C 15.256 0.400 1 544 48 48 ALA N N 130.207 0.400 1 545 49 49 ALA H H 8.389 0.020 1 546 49 49 ALA HA H 4.063 0.020 1 547 49 49 ALA HB H 1.243 0.020 1 548 49 49 ALA C C 177.342 0.400 1 549 49 49 ALA CA C 52.805 0.400 1 550 49 49 ALA CB C 17.727 0.400 1 551 49 49 ALA N N 113.960 0.400 1 552 50 50 TYR H H 7.830 0.020 1 553 50 50 TYR HA H 4.681 0.020 1 554 50 50 TYR HB2 H 3.330 0.020 2 555 50 50 TYR HB3 H 3.086 0.020 2 556 50 50 TYR HD1 H 6.828 0.020 1 557 50 50 TYR HD2 H 6.828 0.020 1 558 50 50 TYR HE1 H 6.782 0.020 1 559 50 50 TYR HE2 H 6.782 0.020 1 560 50 50 TYR C C 174.538 0.400 1 561 50 50 TYR CA C 57.462 0.400 1 562 50 50 TYR CB C 37.390 0.400 1 563 50 50 TYR CD1 C 130.736 0.400 1 564 50 50 TYR CD2 C 130.736 0.400 1 565 50 50 TYR CE1 C 118.560 0.400 1 566 50 50 TYR CE2 C 118.560 0.400 1 567 50 50 TYR N N 116.306 0.400 1 568 51 51 VAL H H 7.472 0.020 1 569 51 51 VAL HA H 5.531 0.020 1 570 51 51 VAL HB H 1.936 0.020 1 571 51 51 VAL HG1 H 0.750 0.020 2 572 51 51 VAL HG2 H 0.750 0.020 2 573 51 51 VAL C C 173.381 0.400 1 574 51 51 VAL CA C 58.118 0.400 1 575 51 51 VAL CB C 36.377 0.400 1 576 51 51 VAL CG1 C 21.676 0.400 1 577 51 51 VAL CG2 C 18.546 0.400 1 578 51 51 VAL N N 110.732 0.400 1 579 52 52 LYS H H 8.697 0.020 1 580 52 52 LYS HA H 4.831 0.020 1 581 52 52 LYS HB2 H 1.728 0.020 2 582 52 52 LYS HB3 H 1.728 0.020 2 583 52 52 LYS HD2 H 1.634 0.020 2 584 52 52 LYS HD3 H 1.634 0.020 2 585 52 52 LYS HE2 H 2.953 0.020 2 586 52 52 LYS HE3 H 2.953 0.020 2 587 52 52 LYS HG2 H 1.439 0.020 2 588 52 52 LYS HG3 H 1.382 0.020 2 589 52 52 LYS C C 175.851 0.400 1 590 52 52 LYS CA C 54.062 0.400 1 591 52 52 LYS CB C 36.814 0.400 1 592 52 52 LYS CD C 29.245 0.400 1 593 52 52 LYS CG C 23.932 0.400 1 594 52 52 LYS N N 118.323 0.400 1 595 53 53 LYS H H 9.191 0.020 1 596 53 53 LYS HA H 4.539 0.020 1 597 53 53 LYS HB2 H 1.698 0.020 2 598 53 53 LYS HB3 H 1.829 0.020 2 599 53 53 LYS HE2 H 2.982 0.020 2 600 53 53 LYS HE3 H 2.982 0.020 2 601 53 53 LYS HG2 H 1.413 0.020 2 602 53 53 LYS HG3 H 1.413 0.020 2 603 53 53 LYS C C 176.029 0.400 1 604 53 53 LYS CA C 58.266 0.400 1 605 53 53 LYS CB C 33.012 0.400 1 606 53 53 LYS CD C 29.257 0.400 1 607 53 53 LYS CE C 42.814 0.400 1 608 53 53 LYS CG C 25.495 0.400 1 609 53 53 LYS N N 125.862 0.400 1 610 54 54 LEU H H 8.390 0.020 1 611 54 54 LEU HA H 4.565 0.020 1 612 54 54 LEU HB2 H 1.566 0.020 2 613 54 54 LEU HB3 H 1.566 0.020 2 614 54 54 LEU HD1 H 0.852 0.020 2 615 54 54 LEU HD2 H 0.852 0.020 2 616 54 54 LEU HG H 1.490 0.020 1 617 54 54 LEU C C 176.630 0.400 1 618 54 54 LEU CA C 53.826 0.400 1 619 54 54 LEU CB C 43.565 0.400 1 620 54 54 LEU CD1 C 22.514 0.400 1 621 54 54 LEU CG C 26.347 0.400 1 622 54 54 LEU N N 125.645 0.400 1 623 55 55 ASP H H 8.631 0.020 1 624 55 55 ASP HA H 4.784 0.020 1 625 55 55 ASP HB2 H 2.827 0.020 2 626 55 55 ASP HB3 H 2.686 0.020 2 627 55 55 ASP C C 175.718 0.400 1 628 55 55 ASP CA C 53.899 0.400 1 629 55 55 ASP CB C 39.999 0.400 1 630 55 55 ASP N N 121.805 0.400 1 631 56 56 SER H H 8.370 0.020 1 632 56 56 SER HA H 4.552 0.020 1 633 56 56 SER HB2 H 3.961 0.020 2 634 56 56 SER HB3 H 3.814 0.020 2 635 56 56 SER HG H 5.042 0.020 1 636 56 56 SER C C 175.184 0.400 1 637 56 56 SER CA C 58.118 0.400 1 638 56 56 SER CB C 64.523 0.400 1 639 56 56 SER N N 116.751 0.400 1 640 57 57 GLY H H 8.656 0.020 1 641 57 57 GLY HA2 H 4.052 0.020 2 642 57 57 GLY HA3 H 4.052 0.020 2 643 57 57 GLY C C 174.605 0.400 1 644 57 57 GLY CA C 45.301 0.400 1 645 57 57 GLY N N 111.683 0.400 1 646 58 58 THR H H 8.181 0.020 1 647 58 58 THR HA H 4.409 0.020 1 648 58 58 THR HB H 4.366 0.020 1 649 58 58 THR HG2 H 1.184 0.020 1 650 58 58 THR C C 175.251 0.400 1 651 58 58 THR CA C 61.780 0.400 1 652 58 58 THR CB C 69.843 0.400 1 653 58 58 THR CG2 C 21.307 0.400 1 654 58 58 THR N N 111.906 0.400 1 655 59 59 GLY H H 8.449 0.020 1 656 59 59 GLY HA2 H 4.100 0.020 2 657 59 59 GLY HA3 H 3.862 0.020 2 658 59 59 GLY C C 173.693 0.400 1 659 59 59 GLY CA C 45.093 0.400 1 660 59 59 GLY N N 110.941 0.400 1 661 60 60 LYS H H 7.738 0.020 1 662 60 60 LYS HA H 4.333 0.020 1 663 60 60 LYS HB2 H 1.765 0.020 2 664 60 60 LYS HB3 H 1.765 0.020 2 665 60 60 LYS HD2 H 1.629 0.020 2 666 60 60 LYS HD3 H 1.629 0.020 2 667 60 60 LYS HE2 H 2.948 0.020 2 668 60 60 LYS HE3 H 2.948 0.020 2 669 60 60 LYS HG2 H 1.333 0.020 2 670 60 60 LYS HG3 H 1.333 0.020 2 671 60 60 LYS C C 175.429 0.400 1 672 60 60 LYS CA C 55.791 0.400 1 673 60 60 LYS CB C 33.303 0.400 1 674 60 60 LYS CD C 28.902 0.400 1 675 60 60 LYS CE C 42.033 0.400 1 676 60 60 LYS CG C 24.005 0.400 1 677 60 60 LYS N N 120.070 0.400 1 678 61 61 GLU H H 8.686 0.020 1 679 61 61 GLU HA H 4.514 0.020 1 680 61 61 GLU HB2 H 2.091 0.020 2 681 61 61 GLU HB3 H 2.091 0.020 2 682 61 61 GLU HG2 H 2.302 0.020 2 683 61 61 GLU HG3 H 2.434 0.020 2 684 61 61 GLU C C 174.338 0.400 1 685 61 61 GLU CA C 55.719 0.400 1 686 61 61 GLU CB C 29.586 0.400 1 687 61 61 GLU CG C 33.941 0.400 1 688 61 61 GLU N N 122.891 0.400 1 689 62 62 LEU H H 8.489 0.020 1 690 62 62 LEU HA H 5.402 0.020 1 691 62 62 LEU HB2 H 1.703 0.020 2 692 62 62 LEU HB3 H 1.382 0.020 2 693 62 62 LEU HD1 H 0.830 0.020 2 694 62 62 LEU HD2 H 0.795 0.020 2 695 62 62 LEU HG H 1.573 0.020 1 696 62 62 LEU C C 177.097 0.400 1 697 62 62 LEU CA C 53.390 0.400 1 698 62 62 LEU CB C 46.185 0.400 1 699 62 62 LEU CD1 C 22.585 0.400 1 700 62 62 LEU CD2 C 22.500 0.400 1 701 62 62 LEU CG C 25.495 0.400 1 702 62 62 LEU N N 123.976 0.400 1 703 63 63 VAL H H 9.149 0.020 1 704 63 63 VAL HA H 5.262 0.020 1 705 63 63 VAL HB H 2.006 0.020 1 706 63 63 VAL HG1 H 1.073 0.020 2 707 63 63 VAL HG2 H 0.821 0.020 2 708 63 63 VAL C C 172.402 0.400 1 709 63 63 VAL CA C 57.902 0.400 1 710 63 63 VAL CB C 35.920 0.400 1 711 63 63 VAL CG1 C 23.508 0.400 1 712 63 63 VAL CG2 C 19.604 0.400 1 713 63 63 VAL N N 111.328 0.400 1 714 64 64 LEU H H 8.976 0.020 1 715 64 64 LEU HA H 5.132 0.020 1 716 64 64 LEU HB2 H 1.707 0.020 2 717 64 64 LEU HB3 H 1.372 0.020 2 718 64 64 LEU HD1 H 0.842 0.020 2 719 64 64 LEU HD2 H 0.807 0.020 2 720 64 64 LEU HG H 1.241 0.020 1 721 64 64 LEU C C 176.519 0.400 1 722 64 64 LEU CA C 52.225 0.400 1 723 64 64 LEU CB C 46.840 0.400 1 724 64 64 LEU CD1 C 23.508 0.400 1 725 64 64 LEU CG C 26.418 0.400 1 726 64 64 LEU N N 123.325 0.400 1 727 65 65 ALA H H 9.215 0.020 1 728 65 65 ALA HA H 4.552 0.020 1 729 65 65 ALA HB H 1.669 0.020 1 730 65 65 ALA C C 178.232 0.400 1 731 65 65 ALA CA C 52.513 0.400 1 732 65 65 ALA CB C 19.254 0.400 1 733 65 65 ALA N N 127.315 0.400 1 734 66 66 LEU H H 9.292 0.020 1 735 66 66 LEU HA H 3.917 0.020 1 736 66 66 LEU HB2 H 1.280 0.020 2 737 66 66 LEU HB3 H 0.724 0.020 2 738 66 66 LEU HD1 H 0.694 0.020 2 739 66 66 LEU HD2 H 0.624 0.020 2 740 66 66 LEU HG H 1.406 0.020 1 741 66 66 LEU C C 173.376 0.400 1 742 66 66 LEU CA C 55.683 0.400 1 743 66 66 LEU CB C 43.863 0.400 1 744 66 66 LEU CD1 C 24.988 0.400 1 745 66 66 LEU CD2 C 21.510 0.400 1 746 66 66 LEU CG C 26.428 0.400 1 747 66 66 LEU N N 127.760 0.400 1 748 67 67 TYR H H 7.190 0.020 1 749 67 67 TYR HA H 4.575 0.020 1 750 67 67 TYR HB2 H 3.097 0.020 2 751 67 67 TYR HB3 H 2.177 0.020 2 752 67 67 TYR HD1 H 6.734 0.020 1 753 67 67 TYR HD2 H 6.734 0.020 1 754 67 67 TYR HE1 H 6.573 0.020 1 755 67 67 TYR HE2 H 6.573 0.020 1 756 67 67 TYR C C 173.353 0.400 1 757 67 67 TYR CA C 54.649 0.400 1 758 67 67 TYR CB C 42.903 0.400 1 759 67 67 TYR CD1 C 133.795 0.400 1 760 67 67 TYR CD2 C 133.795 0.400 1 761 67 67 TYR CE1 C 117.392 0.400 1 762 67 67 TYR CE2 C 117.392 0.400 1 763 67 67 TYR N N 111.780 0.400 1 764 68 68 ASP H H 8.353 0.020 1 765 68 68 ASP HA H 4.617 0.020 1 766 68 68 ASP HB2 H 2.827 0.020 2 767 68 68 ASP HB3 H 2.647 0.020 2 768 68 68 ASP C C 176.185 0.400 1 769 68 68 ASP CA C 54.627 0.400 1 770 68 68 ASP CB C 41.452 0.400 1 771 68 68 ASP N N 117.825 0.400 1 772 69 69 TYR H H 8.842 0.020 1 773 69 69 TYR HA H 4.848 0.020 1 774 69 69 TYR HB2 H 3.084 0.020 2 775 69 69 TYR HB3 H 2.827 0.020 2 776 69 69 TYR HD1 H 7.220 0.020 1 777 69 69 TYR HD2 H 7.220 0.020 1 778 69 69 TYR HE1 H 6.923 0.020 1 779 69 69 TYR HE2 H 6.923 0.020 1 780 69 69 TYR C C 172.847 0.400 1 781 69 69 TYR CA C 59.139 0.400 1 782 69 69 TYR CB C 43.201 0.400 1 783 69 69 TYR CD1 C 133.263 0.400 1 784 69 69 TYR CD2 C 133.229 0.400 1 785 69 69 TYR CE1 C 118.046 0.400 1 786 69 69 TYR CE2 C 118.046 0.400 1 787 69 69 TYR N N 120.102 0.400 1 788 70 70 GLN H H 7.769 0.020 1 789 70 70 GLN HA H 4.282 0.020 1 790 70 70 GLN HB2 H 1.913 0.020 2 791 70 70 GLN HB3 H 1.823 0.020 2 792 70 70 GLN HE21 H 7.357 0.020 2 793 70 70 GLN HE22 H 6.819 0.020 2 794 70 70 GLN HG2 H 2.119 0.020 2 795 70 70 GLN HG3 H 2.119 0.020 2 796 70 70 GLN C C 173.849 0.400 1 797 70 70 GLN CA C 54.190 0.400 1 798 70 70 GLN CB C 30.336 0.400 1 799 70 70 GLN CG C 33.102 0.400 1 800 70 70 GLN N N 125.190 0.400 1 801 70 70 GLN NE2 N 112.020 0.400 1 802 71 71 GLU H H 8.055 0.020 1 803 71 71 GLU HA H 4.089 0.020 1 804 71 71 GLU HB2 H 1.961 0.020 2 805 71 71 GLU HB3 H 1.875 0.020 2 806 71 71 GLU HG2 H 2.272 0.020 2 807 71 71 GLU HG3 H 2.272 0.020 2 808 71 71 GLU C C 175.273 0.400 1 809 71 71 GLU CA C 56.010 0.400 1 810 71 71 GLU CB C 29.227 0.400 1 811 71 71 GLU CG C 33.175 0.400 1 812 71 71 GLU N N 122.647 0.400 1 813 72 72 LYS H H 8.277 0.020 1 814 72 72 LYS HA H 4.346 0.020 1 815 72 72 LYS HB2 H 1.784 0.020 2 816 72 72 LYS HB3 H 1.784 0.020 2 817 72 72 LYS HD2 H 1.642 0.020 2 818 72 72 LYS HG2 H 1.411 0.020 2 819 72 72 LYS HG3 H 1.411 0.020 2 820 72 72 LYS C C 175.673 0.400 1 821 72 72 LYS CA C 56.010 0.400 1 822 72 72 LYS CB C 33.085 0.400 1 823 72 72 LYS CD C 28.618 0.400 1 824 72 72 LYS CE C 41.891 0.400 1 825 72 72 LYS CG C 24.005 0.400 1 826 72 72 LYS N N 123.615 0.400 1 827 73 73 SER H H 8.037 0.020 1 828 73 73 SER HA H 4.256 0.020 1 829 73 73 SER HB2 H 3.840 0.020 2 830 73 73 SER HB3 H 3.840 0.020 2 831 73 73 SER CA C 59.503 0.400 1 832 73 73 SER CB C 64.813 0.400 1 833 73 73 SER N N 122.683 0.400 1 stop_ save_