data_15679 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 3D NMR structure of domain cC0 of cardiac myosin bonding protein C (MyBP-C) ; _BMRB_accession_number 15679 _BMRB_flat_file_name bmr15679.str _Entry_type original _Submission_date 2008-03-10 _Accession_date 2008-03-10 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ratti Joyce . . 2 Gautel Mathias . . 3 Pfuhl Mark . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 504 "13C chemical shifts" 281 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-16 update BMRB 'update entry citation' 2010-06-02 update BMRB 'edit assembly name' 2009-10-13 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and interactions of myosin-binding protein C domain C0: cardiac-specific regulation of myosin at its neck?' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21297165 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ratti Joyce . . 2 Rostkova Elena . . 3 Gautel Mathias . . 4 Pfuhl Mark . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 286 _Journal_issue 14 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12650 _Page_last 12658 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MyBP-C _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cC0_MyBPC $cC0_MyBPC stop_ _System_molecular_weight 10160 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Ig-I domain cC0 of cardiac isoform of muscle protein Myosin Binding Protein C (MyBP-C)' save_ ######################## # Monomeric polymers # ######################## save_cC0_MyBPC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cC0_MyBPC _Molecular_mass 10045.401 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; PEPGKKPVSAFSKKPRSVEV AAGSPAVFEAETERAGVKVR WQRGGSDISASNKYGLATEG TRHTLTVREVGPADQGSYAV IAGSSKVKFDLKVIE ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 GLU 3 PRO 4 GLY 5 LYS 6 LYS 7 PRO 8 VAL 9 SER 10 ALA 11 PHE 12 SER 13 LYS 14 LYS 15 PRO 16 ARG 17 SER 18 VAL 19 GLU 20 VAL 21 ALA 22 ALA 23 GLY 24 SER 25 PRO 26 ALA 27 VAL 28 PHE 29 GLU 30 ALA 31 GLU 32 THR 33 GLU 34 ARG 35 ALA 36 GLY 37 VAL 38 LYS 39 VAL 40 ARG 41 TRP 42 GLN 43 ARG 44 GLY 45 GLY 46 SER 47 ASP 48 ILE 49 SER 50 ALA 51 SER 52 ASN 53 LYS 54 TYR 55 GLY 56 LEU 57 ALA 58 THR 59 GLU 60 GLY 61 THR 62 ARG 63 HIS 64 THR 65 LEU 66 THR 67 VAL 68 ARG 69 GLU 70 VAL 71 GLY 72 PRO 73 ALA 74 ASP 75 GLN 76 GLY 77 SER 78 TYR 79 ALA 80 VAL 81 ILE 82 ALA 83 GLY 84 SER 85 SER 86 LYS 87 VAL 88 LYS 89 PHE 90 ASP 91 LEU 92 LYS 93 VAL 94 ILE 95 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-25 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 2K1M "3d Nmr Structure Of Domain Cc0 Of Cardiac Myosin Binding Protein C (Mybpc)" 100.00 95 100.00 100.00 1.57e-59 GB ACH92817 "mutant cardiac myosin-binding protein C [Homo sapiens]" 100.00 365 100.00 100.00 3.07e-56 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $cC0_MyBPC Human 9606 Eukaryota Metazoa Homo sapiens MYBPC3 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 $cC0_MyBPC 'recombinant technology' . Escherichia coli 'BL21 star' pET-8C stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_cC0_13C_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cC0_MyBPC 1-1.5 mM '[U-95% 13C; U-95% 15N]' D2O 55.5 M [U-2H] 'sodium phosphate' 40 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ save_cC0_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cC0_MyBPC 1-1.5 mM '[U-95% 15N]' H2O 55.5 M 'natural abundance' 'sodium phosphate' 40 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ save_cC0 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cC0_MyBPC 1-1.5 mM 'natural abundance' H2O 55.5 M 'natural abundance' 'sodium phosphate' 40 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'dihedral angles' stop_ _Details . save_ save_CCPNMR-_analysis _Saveframe_category software _Name ANALYSIS _Version '1.0 release 15' loop_ _Vendor _Address _Electronic_address 'Wim F. Vranken, Wayne Boucher, Tim J. Stevens, Rasmus H. Fogh' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $cC0_13C_15N save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $cC0_15N save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $cC0_13C_15N save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $cC0_13C_15N save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $cC0_13C_15N save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $cC0_13C_15N save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $cC0 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $cC0_13C_15N save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $cC0_13C_15N save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $cC0_15N 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' 185 . mM pH 7 . 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 DSS C 13 'methyl protons' ppm 0.0 external indirect cylindrical 'insert at center of experimental sample tube' parallel 0.251449519 DSS H 1 'methyl protons' ppm 0.0 external direct cylindrical 'insert at center of experimental sample tube' parallel 1 DSS N 15 'methyl protons' ppm 0.0 external indirect cylindrical 'insert at center of experimental sample tube' parallel 0.101329112 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 $CCPNMR-_analysis stop_ loop_ _Experiment_label '3D 1H-13C NOESY' '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CO)CA' '2D 1H-1H NOESY' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $cC0_13C_15N $cC0_15N $cC0 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name cC0_MyBPC _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 3 3 PRO HA H 4.235 0.02 1 2 3 3 PRO HB2 H 2.196 0.02 1 3 3 3 PRO HB3 H 1.852 0.02 1 4 3 3 PRO HD2 H 3.731 0.02 1 5 3 3 PRO HD3 H 3.608 0.02 1 6 3 3 PRO HG2 H 1.931 0.02 1 7 3 3 PRO HG3 H 1.931 0.02 1 8 3 3 PRO CA C 63.375 0.062 1 9 3 3 PRO CB C 31.835 0.05 1 10 3 3 PRO CG C 27.043 0.05 1 11 4 4 GLY H H 8.439 0.008 1 12 4 4 GLY HA2 H 3.854 0.037 1 13 4 4 GLY HA3 H 3.819 0.02 1 14 4 4 GLY CA C 45.043 0.030 1 15 4 4 GLY N N 108.904 0.059 1 16 5 5 LYS H H 7.974 0.019 1 17 5 5 LYS HA H 4.265 0.027 1 18 5 5 LYS HB2 H 1.638 0.02 2 19 5 5 LYS HB3 H 1.724 0.02 2 20 5 5 LYS HD2 H 1.613 0.02 1 21 5 5 LYS HD3 H 1.613 0.02 1 22 5 5 LYS HE2 H 2.900 0.02 1 23 5 5 LYS HE3 H 2.900 0.02 1 24 5 5 LYS HG2 H 1.280 0.02 2 25 5 5 LYS HG3 H 1.327 0.038 1 26 5 5 LYS CA C 55.709 0.050 1 27 5 5 LYS CB C 33.081 0.036 1 28 5 5 LYS CD C 28.328 0.05 1 29 5 5 LYS CE C 41.719 0.05 1 30 5 5 LYS CG C 25.020 0.05 1 31 5 5 LYS N N 120.616 0.082 1 32 6 6 LYS H H 8.291 0.011 1 33 6 6 LYS HA H 4.505 0.022 1 34 6 6 LYS HB2 H 1.651 0.043 1 35 6 6 LYS HB3 H 1.662 0.045 1 36 6 6 LYS CA C 54.105 0.039 1 37 6 6 LYS CB C 32.381 0.035 1 38 6 6 LYS N N 124.267 0.056 1 39 7 7 PRO HA H 4.371 0.003 1 40 7 7 PRO HB2 H 1.793 0.003 1 41 7 7 PRO HB3 H 2.178 0.005 1 42 7 7 PRO HD2 H 3.561 0.02 2 43 7 7 PRO HD3 H 3.731 0.02 2 44 7 7 PRO HG2 H 1.916 0.008 1 45 7 7 PRO HG3 H 1.913 0.02 1 46 7 7 PRO CA C 62.738 0.036 1 47 7 7 PRO CB C 31.942 0.05 1 48 7 7 PRO CD C 50.178 0.05 1 49 7 7 PRO CG C 27.191 0.05 1 50 8 8 VAL H H 8.244 0.014 1 51 8 8 VAL HA H 4.012 0.022 1 52 8 8 VAL HB H 1.956 0.020 1 53 8 8 VAL HG1 H 0.847 0.025 1 54 8 8 VAL HG2 H 0.837 0.02 1 55 8 8 VAL CA C 61.883 0.047 1 56 8 8 VAL CB C 32.743 0.073 1 57 8 8 VAL CG1 C 20.005 0.05 1 58 8 8 VAL CG2 C 20.005 0.05 1 59 8 8 VAL N N 120.593 0.060 1 60 9 9 SER H H 8.296 0.008 1 61 9 9 SER HA H 4.315 0.025 1 62 9 9 SER HB2 H 3.682 0.025 2 63 9 9 SER HB3 H 3.874 0.029 2 64 9 9 SER CA C 57.429 0.052 1 65 9 9 SER CB C 63.804 0.095 1 66 9 9 SER N N 118.557 0.079 1 67 10 10 ALA H H 8.214 0.009 1 68 10 10 ALA HA H 4.069 0.029 1 69 10 10 ALA HB H 0.948 0.022 1 70 10 10 ALA CA C 53.042 0.042 1 71 10 10 ALA CB C 19.919 0.107 1 72 10 10 ALA N N 125.277 0.021 1 73 11 11 PHE H H 8.238 0.010 1 74 11 11 PHE HA H 4.816 0.022 1 75 11 11 PHE HB2 H 2.608 0.024 1 76 11 11 PHE HB3 H 2.827 0.024 1 77 11 11 PHE HD1 H 6.982 0.006 3 78 11 11 PHE HD2 H 6.982 0.006 3 79 11 11 PHE HE1 H 6.675 0.025 3 80 11 11 PHE HE2 H 6.675 0.025 3 81 11 11 PHE HZ H 6.608 0.004 1 82 11 11 PHE CA C 57.727 0.051 1 83 11 11 PHE CB C 39.854 0.179 1 84 11 11 PHE CD1 C 131.338 0.110 3 85 11 11 PHE CD2 C 131.338 0.110 3 86 11 11 PHE CE1 C 130.933 0.167 3 87 11 11 PHE CE2 C 130.933 0.167 3 88 11 11 PHE N N 114.771 0.037 1 89 12 12 SER H H 8.809 0.014 1 90 12 12 SER HA H 4.395 0.023 1 91 12 12 SER HB2 H 3.510 0.026 2 92 12 12 SER HB3 H 3.747 0.029 2 93 12 12 SER CA C 58.641 0.053 1 94 12 12 SER CB C 63.274 0.037 1 95 12 12 SER N N 119.399 0.051 1 96 13 13 LYS H H 7.884 0.013 1 97 13 13 LYS HA H 4.575 0.041 1 98 13 13 LYS HB2 H 1.654 0.023 1 99 13 13 LYS HB3 H 1.653 0.022 1 100 13 13 LYS HD2 H 1.489 0.02 2 101 13 13 LYS HD3 H 1.543 0.02 2 102 13 13 LYS HE2 H 2.843 0.02 1 103 13 13 LYS HE3 H 2.843 0.02 1 104 13 13 LYS HG2 H 1.249 0.02 2 105 13 13 LYS HG3 H 1.358 0.02 2 106 13 13 LYS CA C 56.362 0.074 1 107 13 13 LYS CB C 35.664 0.073 1 108 13 13 LYS N N 121.565 0.058 1 109 14 14 LYS H H 8.744 0.006 1 110 14 14 LYS HA H 4.313 0.023 1 111 14 14 LYS HB2 H 1.578 0.024 1 112 14 14 LYS HB3 H 1.578 0.024 1 113 14 14 LYS HD2 H 1.619 0.02 2 114 14 14 LYS HD3 H 1.671 0.02 2 115 14 14 LYS HG2 H 1.029 0.02 2 116 14 14 LYS HG3 H 1.368 0.02 2 117 14 14 LYS CA C 53.374 0.060 1 118 14 14 LYS CB C 32.741 0.057 1 119 14 14 LYS CD C 29.184 0.05 1 120 14 14 LYS CG C 25.400 0.05 1 121 14 14 LYS N N 125.096 0.069 1 122 15 15 PRO HA H 4.693 0.010 1 123 15 15 PRO HB2 H 1.584 0.02 1 124 15 15 PRO HB3 H 0.833 0.024 1 125 15 15 PRO HD2 H 3.086 0.02 1 126 15 15 PRO HD3 H 2.915 0.02 1 127 15 15 PRO HG2 H 1.458 0.005 1 128 15 15 PRO HG3 H 1.446 0.02 1 129 15 15 PRO CA C 62.248 0.139 1 130 15 15 PRO CB C 31.343 0.05 1 131 15 15 PRO CD C 49.521 0.05 1 132 15 15 PRO CG C 27.823 0.05 1 133 16 16 ARG H H 8.118 0.016 1 134 16 16 ARG HA H 4.592 0.024 1 135 16 16 ARG HB2 H 1.966 0.005 1 136 16 16 ARG HB3 H 1.966 0.005 1 137 16 16 ARG HD2 H 3.189 0.02 1 138 16 16 ARG HD3 H 3.189 0.02 1 139 16 16 ARG HG2 H 1.697 0.02 1 140 16 16 ARG HG3 H 1.697 0.02 1 141 16 16 ARG CA C 53.951 0.046 1 142 16 16 ARG CB C 32.456 0.014 1 143 16 16 ARG CD C 43.269 0.05 1 144 16 16 ARG CG C 27.018 0.05 1 145 16 16 ARG N N 119.622 0.015 1 146 17 17 SER H H 8.511 0.009 1 147 17 17 SER HA H 5.281 0.025 1 148 17 17 SER HB2 H 4.304 0.002 1 149 17 17 SER HB3 H 4.238 0.02 2 150 17 17 SER CA C 59.888 0.057 1 151 17 17 SER CB C 63.405 0.055 1 152 17 17 SER N N 117.935 0.059 1 153 18 18 VAL H H 8.389 0.011 1 154 18 18 VAL HA H 4.660 0.023 1 155 18 18 VAL HB H 1.942 0.048 1 156 18 18 VAL HG1 H 0.781 0.029 1 157 18 18 VAL HG2 H 0.787 0.028 1 158 18 18 VAL CA C 60.004 0.073 1 159 18 18 VAL CB C 36.675 0.032 1 160 18 18 VAL CG1 C 21.498 0.05 1 161 18 18 VAL CG2 C 21.498 0.05 1 162 18 18 VAL N N 117.416 0.060 1 163 19 19 GLU H H 8.190 0.013 1 164 19 19 GLU HA H 5.351 0.021 1 165 19 19 GLU HB2 H 1.790 0.02 1 166 19 19 GLU HB3 H 1.710 0.02 1 167 19 19 GLU HG2 H 1.923 0.02 2 168 19 19 GLU HG3 H 1.978 0.02 2 169 19 19 GLU CA C 54.138 0.032 1 170 19 19 GLU CB C 31.658 0.119 1 171 19 19 GLU N N 124.652 0.062 1 172 20 20 VAL H H 8.616 0.012 1 173 20 20 VAL HA H 4.491 0.020 1 174 20 20 VAL HB H 1.846 0.023 1 175 20 20 VAL HG1 H 0.653 0.02 2 176 20 20 VAL HG2 H 0.745 0.02 2 177 20 20 VAL CA C 59.013 0.051 1 178 20 20 VAL CB C 36.048 0.046 1 179 20 20 VAL CG1 C 21.605 0.05 1 180 20 20 VAL CG2 C 20.411 0.05 1 181 20 20 VAL N N 120.245 0.004 1 182 21 21 ALA H H 8.375 0.014 1 183 21 21 ALA HA H 4.364 0.025 1 184 21 21 ALA HB H 1.275 0.034 1 185 21 21 ALA CA C 51.307 0.047 1 186 21 21 ALA CB C 18.726 0.057 1 187 21 21 ALA N N 126.173 0.053 1 188 22 22 ALA H H 8.287 0.013 1 189 22 22 ALA HA H 3.899 0.023 1 190 22 22 ALA HB H 1.284 0.019 1 191 22 22 ALA CA C 53.104 0.050 1 192 22 22 ALA CB C 17.631 0.044 1 193 22 22 ALA N N 123.045 0.05 1 194 23 23 GLY H H 9.862 0.012 1 195 23 23 GLY HA2 H 3.255 0.026 1 196 23 23 GLY HA3 H 4.371 0.024 1 197 23 23 GLY CA C 44.741 0.047 1 198 23 23 GLY N N 112.047 0.055 1 199 24 24 SER H H 7.944 0.014 1 200 24 24 SER HA H 4.750 0.027 1 201 24 24 SER HB2 H 3.874 0.02 1 202 24 24 SER HB3 H 3.932 0.02 1 203 24 24 SER CA C 57.787 0.047 1 204 24 24 SER CB C 63.296 0.047 1 205 24 24 SER N N 119.405 0.042 1 206 25 25 PRO HA H 5.142 0.002 1 207 25 25 PRO HB2 H 2.010 0.02 1 208 25 25 PRO HB3 H 1.433 0.02 1 209 25 25 PRO HD2 H 3.651 0.02 2 210 25 25 PRO HD3 H 3.743 0.02 2 211 25 25 PRO HG2 H 1.949 0.02 1 212 25 25 PRO HG3 H 1.958 0.02 1 213 25 25 PRO CA C 61.743 0.053 1 214 25 25 PRO CB C 31.751 0.05 1 215 25 25 PRO CD C 49.384 0.05 1 216 25 25 PRO CG C 26.460 0.05 1 217 26 26 ALA H H 8.688 0.011 1 218 26 26 ALA HA H 4.396 0.025 1 219 26 26 ALA HB H 0.966 0.019 1 220 26 26 ALA CA C 49.972 0.037 1 221 26 26 ALA CB C 22.877 0.043 1 222 26 26 ALA N N 123.024 0.065 1 223 27 27 VAL H H 7.751 0.015 1 224 27 27 VAL HA H 4.522 0.022 1 225 27 27 VAL HB H 1.525 0.004 1 226 27 27 VAL HG1 H 0.553 0.002 2 227 27 27 VAL HG2 H 0.656 0.02 2 228 27 27 VAL CA C 60.899 0.080 1 229 27 27 VAL CB C 33.331 0.083 1 230 27 27 VAL CG1 C 20.663 0.05 1 231 27 27 VAL N N 121.938 0.039 1 232 28 28 PHE H H 9.196 0.015 1 233 28 28 PHE HA H 4.561 0.028 1 234 28 28 PHE HB2 H 2.356 0.031 1 235 28 28 PHE HB3 H 2.354 0.029 1 236 28 28 PHE HD1 H 6.719 0.009 3 237 28 28 PHE HD2 H 6.719 0.009 3 238 28 28 PHE HE1 H 6.992 0.006 3 239 28 28 PHE HE2 H 6.992 0.006 3 240 28 28 PHE HZ H 6.781 0.032 1 241 28 28 PHE CA C 56.051 0.078 1 242 28 28 PHE CB C 42.218 0.104 1 243 28 28 PHE CD1 C 133.446 0.004 3 244 28 28 PHE CD2 C 133.446 0.004 3 245 28 28 PHE CE1 C 132.118 0.05 3 246 28 28 PHE CE2 C 132.118 0.05 3 247 28 28 PHE N N 126.818 0.074 1 248 29 29 GLU H H 8.583 0.012 1 249 29 29 GLU HA H 5.405 0.022 1 250 29 29 GLU HB2 H 1.811 0.02 1 251 29 29 GLU HB3 H 1.744 0.02 1 252 29 29 GLU HG2 H 1.933 0.02 2 253 29 29 GLU HG3 H 2.002 0.02 2 254 29 29 GLU CA C 54.508 0.074 1 255 29 29 GLU CB C 33.692 0.054 1 256 29 29 GLU N N 120.733 0.060 1 257 30 30 ALA H H 9.484 0.012 1 258 30 30 ALA HA H 4.691 0.023 1 259 30 30 ALA HB H 1.169 0.016 1 260 30 30 ALA CA C 49.421 0.085 1 261 30 30 ALA CB C 23.523 0.043 1 262 30 30 ALA N N 124.341 0.058 1 263 31 31 GLU H H 9.001 0.011 1 264 31 31 GLU HA H 6.016 0.015 1 265 31 31 GLU HB2 H 1.955 0.02 1 266 31 31 GLU HB3 H 1.779 0.02 1 267 31 31 GLU HG2 H 2.114 0.02 2 268 31 31 GLU HG3 H 2.162 0.02 2 269 31 31 GLU CA C 54.301 0.060 1 270 31 31 GLU CB C 33.336 0.05 1 271 31 31 GLU CG C 36.469 0.05 1 272 31 31 GLU N N 120.169 0.011 1 273 32 32 THR H H 9.330 0.009 1 274 32 32 THR HA H 4.842 0.024 1 275 32 32 THR HB H 4.515 0.003 1 276 32 32 THR HG2 H 0.687 0.043 1 277 32 32 THR CA C 59.738 0.038 1 278 32 32 THR CB C 69.791 0.031 1 279 32 32 THR CG2 C 22.123 0.05 1 280 32 32 THR N N 115.538 0.063 1 281 33 33 GLU H H 7.950 0.013 1 282 33 33 GLU HA H 3.944 0.028 1 283 33 33 GLU HB2 H 1.911 0.02 1 284 33 33 GLU HB3 H 1.839 0.02 1 285 33 33 GLU HG2 H 2.019 0.02 2 286 33 33 GLU HG3 H 2.143 0.02 2 287 33 33 GLU CA C 58.563 0.050 1 288 33 33 GLU CB C 29.836 0.011 1 289 33 33 GLU CG C 35.634 0.05 1 290 33 33 GLU N N 119.723 0.092 1 291 34 34 ARG H H 7.791 0.007 1 292 34 34 ARG HA H 4.490 0.027 1 293 34 34 ARG HB2 H 1.743 0.039 1 294 34 34 ARG HB3 H 1.511 0.02 1 295 34 34 ARG HD2 H 3.134 0.02 1 296 34 34 ARG HD3 H 3.134 0.02 1 297 34 34 ARG HG2 H 1.488 0.02 1 298 34 34 ARG HG3 H 1.486 0.02 1 299 34 34 ARG CA C 53.485 0.023 1 300 34 34 ARG CB C 32.411 0.018 1 301 34 34 ARG CD C 42.823 0.05 1 302 34 34 ARG CG C 26.552 0.05 1 303 34 34 ARG N N 113.251 0.052 1 304 35 35 ALA H H 8.614 0.014 1 305 35 35 ALA HA H 4.050 0.02 1 306 35 35 ALA HB H 1.247 0.02 1 307 35 35 ALA CA C 51.762 0.051 1 308 35 35 ALA N N 125.041 0.052 1 309 36 36 GLY H H 8.647 0.013 1 310 36 36 GLY HA2 H 3.634 0.038 1 311 36 36 GLY HA3 H 3.960 0.035 1 312 36 36 GLY CA C 45.703 0.024 1 313 36 36 GLY N N 108.031 0.053 1 314 37 37 VAL H H 7.077 0.017 1 315 37 37 VAL HA H 3.869 0.024 1 316 37 37 VAL HB H 1.750 0.023 1 317 37 37 VAL HG1 H 0.645 0.02 2 318 37 37 VAL HG2 H 0.732 0.02 2 319 37 37 VAL CA C 61.469 0.051 1 320 37 37 VAL CB C 32.942 0.020 1 321 37 37 VAL CG1 C 21.112 0.05 1 322 37 37 VAL CG2 C 21.112 0.05 1 323 37 37 VAL N N 119.457 0.050 1 324 38 38 LYS H H 8.467 0.010 1 325 38 38 LYS HA H 4.267 0.022 1 326 38 38 LYS HB2 H 1.755 0.006 1 327 38 38 LYS HB3 H 1.656 0.005 1 328 38 38 LYS HE2 H 3.085 0.006 1 329 38 38 LYS HE3 H 3.085 0.006 1 330 38 38 LYS HG2 H 1.502 0.005 1 331 38 38 LYS HG3 H 1.502 0.005 1 332 38 38 LYS CA C 55.873 0.128 1 333 38 38 LYS CB C 30.881 0.05 1 334 38 38 LYS CD C 26.795 0.022 1 335 38 38 LYS CG C 26.885 0.023 1 336 38 38 LYS N N 128.214 0.047 1 337 39 39 VAL H H 7.993 0.016 1 338 39 39 VAL HA H 4.537 0.025 1 339 39 39 VAL HB H 1.126 0.024 1 340 39 39 VAL HG1 H -0.059 0.02 2 341 39 39 VAL HG2 H -0.072 0.013 2 342 39 39 VAL CA C 60.114 0.066 1 343 39 39 VAL CB C 33.719 0.043 1 344 39 39 VAL CG1 C 20.059 0.05 2 345 39 39 VAL CG2 C 20.375 0.05 2 346 39 39 VAL N N 123.133 0.072 1 347 40 40 ARG H H 8.507 0.014 1 348 40 40 ARG HA H 4.503 0.045 1 349 40 40 ARG HB2 H 1.689 0.02 1 350 40 40 ARG HB3 H 1.401 0.02 1 351 40 40 ARG HD2 H 2.923 0.02 2 352 40 40 ARG HD3 H 3.162 0.02 2 353 40 40 ARG HG2 H 1.357 0.02 2 354 40 40 ARG HG3 H 1.524 0.02 2 355 40 40 ARG CA C 54.098 0.073 1 356 40 40 ARG CB C 33.701 0.047 1 357 40 40 ARG CD C 43.962 0.05 1 358 40 40 ARG CG C 26.219 0.05 1 359 40 40 ARG N N 124.492 0.040 1 360 41 41 TRP H H 9.083 0.013 1 361 41 41 TRP HA H 5.311 0.018 1 362 41 41 TRP HB2 H 2.829 0.027 1 363 41 41 TRP HB3 H 3.113 0.026 1 364 41 41 TRP HD1 H 7.214 0.004 1 365 41 41 TRP HE1 H 10.427 0.002 1 366 41 41 TRP HE3 H 7.464 0.004 1 367 41 41 TRP HH2 H 6.488 0.017 1 368 41 41 TRP HZ2 H 7.013 0.007 1 369 41 41 TRP HZ3 H 6.434 0.024 1 370 41 41 TRP CA C 55.134 0.059 1 371 41 41 TRP CB C 31.370 0.009 1 372 41 41 TRP CE3 C 121.341 0.05 1 373 41 41 TRP CH2 C 123.826 0.05 1 374 41 41 TRP CZ2 C 114.432 0.05 1 375 41 41 TRP N N 123.367 0.046 1 376 41 41 TRP NE1 N 129.996 0.066 1 377 42 42 GLN H H 9.532 0.011 1 378 42 42 GLN HA H 5.159 0.028 1 379 42 42 GLN HB2 H 1.606 0.027 1 380 42 42 GLN HB3 H 1.443 0.02 1 381 42 42 GLN HE21 H 7.520 0.02 1 382 42 42 GLN HE22 H 7.520 0.02 1 383 42 42 GLN HG2 H 1.776 0.02 2 384 42 42 GLN HG3 H 2.011 0.02 2 385 42 42 GLN CA C 54.445 0.026 1 386 42 42 GLN CB C 34.775 0.064 1 387 42 42 GLN CG C 33.383 0.05 1 388 42 42 GLN N N 118.692 0.040 1 389 43 43 ARG H H 8.209 0.015 1 390 43 43 ARG HA H 4.039 0.020 1 391 43 43 ARG HB2 H 1.515 0.005 1 392 43 43 ARG HB3 H 1.325 0.031 1 393 43 43 ARG HD2 H 2.471 0.02 2 394 43 43 ARG HD3 H 2.742 0.02 2 395 43 43 ARG HG2 H 0.854 0.022 2 396 43 43 ARG HG3 H 1.032 0.02 2 397 43 43 ARG CA C 54.790 0.068 1 398 43 43 ARG CB C 32.202 0.118 1 399 43 43 ARG CD C 42.579 0.05 1 400 43 43 ARG CG C 26.530 0.05 1 401 43 43 ARG N N 119.579 0.014 1 402 46 46 SER H H 7.513 0.021 1 403 46 46 SER HA H 4.674 0.029 1 404 46 46 SER HB2 H 3.771 0.027 1 405 46 46 SER HB3 H 3.631 0.027 1 406 46 46 SER CA C 56.766 0.080 1 407 46 46 SER CB C 64.815 0.042 1 408 46 46 SER N N 114.927 0.016 1 409 47 47 ASP H H 8.698 0.012 1 410 47 47 ASP HA H 4.830 0.02 1 411 47 47 ASP HB2 H 2.522 0.031 1 412 47 47 ASP HB3 H 2.522 0.031 1 413 47 47 ASP CA C 55.177 0.05 1 414 47 47 ASP CB C 40.385 0.034 1 415 47 47 ASP N N 125.553 0.055 1 416 48 48 ILE H H 8.781 0.011 1 417 48 48 ILE HA H 3.879 0.025 1 418 48 48 ILE HB H 1.326 0.021 1 419 48 48 ILE HD1 H 0.389 0.005 1 420 48 48 ILE HG12 H 0.413 0.02 1 421 48 48 ILE HG13 H 0.424 0.024 1 422 48 48 ILE HG2 H 0.162 0.010 1 423 48 48 ILE CA C 61.218 0.029 1 424 48 48 ILE CB C 39.345 0.059 1 425 48 48 ILE CD1 C 13.311 0.05 1 426 48 48 ILE CG1 C 27.943 0.05 1 427 48 48 ILE CG2 C 17.465 0.05 1 428 48 48 ILE N N 124.032 0.077 1 429 49 49 SER H H 7.963 0.013 1 430 49 49 SER HA H 4.681 0.022 1 431 49 49 SER HB2 H 3.840 0.02 1 432 49 49 SER HB3 H 3.813 0.012 2 433 49 49 SER CA C 56.256 0.037 1 434 49 49 SER CB C 65.243 0.030 1 435 49 49 SER N N 121.077 0.065 1 436 50 50 ALA H H 8.516 0.011 1 437 50 50 ALA HA H 4.302 0.024 1 438 50 50 ALA HB H 1.496 0.029 1 439 50 50 ALA CA C 53.052 0.036 1 440 50 50 ALA CB C 18.821 0.044 1 441 50 50 ALA N N 123.977 0.053 1 442 51 51 SER H H 9.564 0.011 1 443 51 51 SER HA H 4.797 0.021 1 444 51 51 SER HB2 H 4.118 0.004 2 445 51 51 SER HB3 H 4.245 0.004 2 446 51 51 SER CA C 56.946 0.057 1 447 51 51 SER CB C 65.759 0.054 1 448 51 51 SER N N 117.545 0.064 1 449 52 52 ASN HB2 H 1.603 0.02 1 450 52 52 ASN CA C 55.930 0.05 1 451 52 52 ASN CB C 37.045 0.05 1 452 53 53 LYS H H 8.053 0.012 1 453 53 53 LYS HA H 3.995 0.02 1 454 53 53 LYS HB2 H 1.049 0.02 1 455 53 53 LYS HB3 H 1.364 0.02 1 456 53 53 LYS HD2 H 1.307 0.02 1 457 53 53 LYS HD3 H 1.541 0.02 1 458 53 53 LYS HE2 H 2.413 0.02 2 459 53 53 LYS HE3 H 2.776 0.02 2 460 53 53 LYS HG2 H 0.731 0.02 1 461 53 53 LYS HG3 H 0.014 0.02 1 462 53 53 LYS CA C 53.699 0.05 1 463 53 53 LYS CB C 33.687 0.076 1 464 53 53 LYS CD C 26.920 0.05 1 465 53 53 LYS CE C 42.339 0.05 1 466 53 53 LYS CG C 23.075 0.05 1 467 53 53 LYS N N 121.638 0.056 1 468 54 54 TYR H H 6.779 0.012 1 469 54 54 TYR HA H 5.484 0.022 1 470 54 54 TYR HB2 H 2.414 0.021 1 471 54 54 TYR HB3 H 2.893 0.027 1 472 54 54 TYR HD1 H 7.116 0.008 3 473 54 54 TYR HD2 H 7.116 0.008 3 474 54 54 TYR HE1 H 6.832 0.008 3 475 54 54 TYR HE2 H 6.832 0.008 3 476 54 54 TYR CA C 55.016 0.055 1 477 54 54 TYR CB C 40.147 0.033 1 478 54 54 TYR CD1 C 134.261 0.05 3 479 54 54 TYR CD2 C 134.261 0.05 3 480 54 54 TYR CE1 C 118.090 0.05 3 481 54 54 TYR CE2 C 118.090 0.05 3 482 54 54 TYR N N 114.754 0.039 1 483 55 55 GLY H H 9.666 0.010 1 484 55 55 GLY HA2 H 4.653 0.030 1 485 55 55 GLY HA3 H 3.343 0.024 1 486 55 55 GLY CA C 44.332 0.055 1 487 55 55 GLY N N 110.691 0.060 1 488 56 56 LEU H H 8.542 0.016 1 489 56 56 LEU HA H 5.138 0.018 1 490 56 56 LEU HB2 H 1.609 0.026 1 491 56 56 LEU HB3 H 1.609 0.026 1 492 56 56 LEU HD1 H 0.689 0.02 2 493 56 56 LEU HD1 H 0.827 0.024 1 494 56 56 LEU HD2 H 0.837 0.024 1 495 56 56 LEU HD2 H 0.814 0.02 2 496 56 56 LEU HD2 H 0.837 0.024 1 497 56 56 LEU HG H 1.372 0.02 1 498 56 56 LEU CA C 54.213 0.101 1 499 56 56 LEU CB C 45.206 0.079 1 500 56 56 LEU CD1 C 25.698 0.05 1 501 56 56 LEU CD2 C 25.698 0.05 1 502 56 56 LEU CG C 27.947 0.05 1 503 56 56 LEU N N 125.972 0.043 1 504 57 57 ALA H H 8.594 0.011 1 505 57 57 ALA HA H 4.790 0.029 1 506 57 57 ALA HB H 1.296 0.024 1 507 57 57 ALA CA C 51.318 0.040 1 508 57 57 ALA CB C 22.564 0.032 1 509 57 57 ALA N N 124.534 0.007 1 510 58 58 THR H H 8.602 0.013 1 511 58 58 THR HA H 4.862 0.021 1 512 58 58 THR HB H 3.824 0.027 1 513 58 58 THR HG2 H 1.078 0.029 1 514 58 58 THR CA C 62.034 0.041 1 515 58 58 THR CB C 72.197 0.020 1 516 58 58 THR CG2 C 21.244 0.05 1 517 58 58 THR N N 119.396 0.024 1 518 59 59 GLU H H 8.883 0.010 1 519 59 59 GLU HA H 4.378 0.022 1 520 59 59 GLU HB2 H 1.872 0.025 1 521 59 59 GLU HB3 H 1.775 0.017 1 522 59 59 GLU HG2 H 2.025 0.02 1 523 59 59 GLU HG3 H 2.031 0.02 1 524 59 59 GLU CA C 54.955 0.041 1 525 59 59 GLU CB C 31.121 0.068 1 526 59 59 GLU CG C 35.799 0.05 1 527 59 59 GLU N N 128.594 0.085 1 528 60 60 GLY H H 9.045 0.009 1 529 60 60 GLY HA2 H 4.081 0.024 1 530 60 60 GLY HA3 H 3.529 0.034 1 531 60 60 GLY CA C 47.127 0.039 1 532 60 60 GLY N N 117.047 0.041 1 533 61 61 THR H H 8.332 0.018 1 534 61 61 THR HA H 4.129 0.027 1 535 61 61 THR HB H 4.973 0.02 1 536 61 61 THR HG2 H 0.902 0.02 1 537 61 61 THR CA C 61.659 0.05 1 538 61 61 THR CB C 68.477 0.038 1 539 61 61 THR CG2 C 21.961 0.05 1 540 61 61 THR N N 118.086 0.008 1 541 62 62 ARG H H 7.906 0.017 1 542 62 62 ARG HA H 4.754 0.015 1 543 62 62 ARG HB2 H 1.757 0.02 1 544 62 62 ARG HB3 H 1.860 0.02 1 545 62 62 ARG HD2 H 3.083 0.02 1 546 62 62 ARG HD3 H 3.083 0.02 1 547 62 62 ARG HG2 H 1.381 0.02 2 548 62 62 ARG HG3 H 1.505 0.02 2 549 62 62 ARG CA C 56.040 0.058 1 550 62 62 ARG CB C 31.775 0.05 1 551 62 62 ARG CD C 43.198 0.05 1 552 62 62 ARG CG C 27.651 0.05 1 553 62 62 ARG N N 121.911 0.003 1 554 63 63 HIS H H 9.212 0.012 1 555 63 63 HIS HA H 5.364 0.025 1 556 63 63 HIS HB2 H 2.971 0.039 1 557 63 63 HIS HB3 H 3.572 0.031 1 558 63 63 HIS HD2 H 6.870 0.004 1 559 63 63 HIS HE1 H 7.786 0.018 1 560 63 63 HIS CA C 55.066 0.044 1 561 63 63 HIS CB C 33.860 0.090 1 562 63 63 HIS CE1 C 139.890 0.05 1 563 63 63 HIS N N 127.111 0.001 1 564 64 64 THR H H 9.261 0.013 1 565 64 64 THR HA H 5.510 0.020 1 566 64 64 THR HB H 3.763 0.024 1 567 64 64 THR HG2 H 1.002 0.040 1 568 64 64 THR CA C 60.691 0.064 1 569 64 64 THR CB C 71.788 0.035 1 570 64 64 THR CG2 C 21.532 0.05 1 571 64 64 THR N N 117.400 0.047 1 572 65 65 LEU H H 8.456 0.012 1 573 65 65 LEU HA H 4.642 0.030 1 574 65 65 LEU HB2 H -1.049 0.02 1 575 65 65 LEU HB3 H 0.265 0.02 1 576 65 65 LEU HD1 H 0.386 0.003 2 577 65 65 LEU HD2 H 0.454 0.02 2 578 65 65 LEU HG H 1.036 0.02 1 579 65 65 LEU CA C 52.783 0.055 1 580 65 65 LEU CB C 41.350 0.05 1 581 65 65 LEU CD1 C 23.288 0.05 2 582 65 65 LEU CD2 C 25.721 0.05 2 583 65 65 LEU CG C 27.621 0.05 1 584 65 65 LEU N N 129.806 0.088 1 585 66 66 THR H H 9.381 0.014 1 586 66 66 THR HA H 4.975 0.020 1 587 66 66 THR HB H 3.668 0.029 1 588 66 66 THR HG2 H 0.884 0.031 1 589 66 66 THR CA C 61.072 0.092 1 590 66 66 THR CB C 70.346 0.011 1 591 66 66 THR CG2 C 20.199 0.05 1 592 66 66 THR N N 123.110 0.041 1 593 67 67 VAL H H 9.493 0.014 1 594 67 67 VAL HA H 4.317 0.023 1 595 67 67 VAL HB H 2.034 0.027 1 596 67 67 VAL HG1 H 0.854 0.021 1 597 67 67 VAL HG2 H 0.854 0.021 1 598 67 67 VAL CA C 61.300 0.082 1 599 67 67 VAL CB C 31.636 0.079 1 600 67 67 VAL CG1 C 21.786 0.05 1 601 67 67 VAL CG2 C 19.338 0.05 1 602 67 67 VAL N N 128.451 0.060 1 603 68 68 ARG H H 8.500 0.007 1 604 68 68 ARG HA H 3.839 0.02 1 605 68 68 ARG HB2 H 1.637 0.02 1 606 68 68 ARG HB3 H 1.586 0.02 1 607 68 68 ARG HD2 H 3.004 0.02 1 608 68 68 ARG HD3 H 3.004 0.02 1 609 68 68 ARG HG2 H 1.295 0.02 2 610 68 68 ARG HG3 H 1.412 0.02 2 611 68 68 ARG CA C 57.379 0.05 1 612 68 68 ARG CB C 30.481 0.05 1 613 68 68 ARG CD C 42.878 0.05 1 614 68 68 ARG CG C 29.809 0.05 1 615 68 68 ARG N N 124.308 0.010 1 616 69 69 GLU H H 8.545 0.012 1 617 69 69 GLU HA H 3.147 0.022 1 618 69 69 GLU HB2 H 1.854 0.021 1 619 69 69 GLU HB3 H 1.626 0.023 1 620 69 69 GLU HG2 H 2.036 0.033 1 621 69 69 GLU HG3 H 2.036 0.033 1 622 69 69 GLU CA C 55.733 0.055 1 623 69 69 GLU CB C 28.793 0.058 1 624 69 69 GLU CG C 36.565 0.05 1 625 69 69 GLU N N 118.177 0.064 1 626 70 70 VAL H H 7.771 0.013 1 627 70 70 VAL HA H 3.810 0.026 1 628 70 70 VAL HB H 2.044 0.026 1 629 70 70 VAL HG1 H 0.779 0.037 2 630 70 70 VAL HG2 H 0.872 0.039 2 631 70 70 VAL CA C 63.848 0.016 1 632 70 70 VAL CB C 31.885 0.049 1 633 70 70 VAL CG1 C 23.112 0.05 2 634 70 70 VAL CG2 C 23.209 0.05 2 635 70 70 VAL N N 117.579 0.020 1 636 71 71 GLY H H 9.389 0.013 1 637 71 71 GLY HA2 H 4.470 0.025 1 638 71 71 GLY HA3 H 3.895 0.025 1 639 71 71 GLY CA C 43.915 0.054 1 640 71 71 GLY N N 114.169 0.050 1 641 72 72 PRO HA H 4.038 0.02 1 642 72 72 PRO HB2 H 2.325 0.02 1 643 72 72 PRO HB3 H 1.900 0.02 1 644 72 72 PRO HD2 H 3.404 0.02 2 645 72 72 PRO HD3 H 3.726 0.02 2 646 72 72 PRO HG2 H 1.908 0.02 1 647 72 72 PRO HG3 H 2.095 0.02 1 648 72 72 PRO CA C 65.800 0.05 1 649 72 72 PRO CB C 31.553 0.05 1 650 72 72 PRO CD C 49.371 0.05 1 651 72 72 PRO CG C 27.502 0.05 1 652 73 73 ALA H H 8.558 0.011 1 653 73 73 ALA HA H 4.186 0.027 1 654 73 73 ALA HB H 1.352 0.030 1 655 73 73 ALA CA C 53.826 0.036 1 656 73 73 ALA CB C 18.152 0.040 1 657 73 73 ALA N N 118.164 0.029 1 658 74 74 ASP H H 8.381 0.015 1 659 74 74 ASP HA H 4.586 0.022 1 660 74 74 ASP HB2 H 2.638 0.022 1 661 74 74 ASP HB3 H 2.859 0.036 1 662 74 74 ASP CA C 55.178 0.070 1 663 74 74 ASP CB C 42.280 0.048 1 664 74 74 ASP N N 113.856 0.045 1 665 75 75 GLN H H 7.409 0.014 1 666 75 75 GLN HA H 4.252 0.028 1 667 75 75 GLN HB2 H 2.007 0.02 1 668 75 75 GLN HB3 H 1.889 0.02 1 669 75 75 GLN HG2 H 2.144 0.02 2 670 75 75 GLN HG3 H 2.191 0.02 2 671 75 75 GLN CA C 56.682 0.045 1 672 75 75 GLN CB C 30.337 0.041 1 673 75 75 GLN CG C 36.612 0.05 1 674 75 75 GLN N N 119.456 0.078 1 675 76 76 GLY H H 8.984 0.015 1 676 76 76 GLY HA2 H 4.610 0.023 1 677 76 76 GLY HA3 H 3.863 0.030 1 678 76 76 GLY CA C 44.149 0.049 1 679 76 76 GLY N N 112.000 0.106 1 680 77 77 SER H H 8.106 0.011 1 681 77 77 SER HA H 5.009 0.023 1 682 77 77 SER HB2 H 3.609 0.02 1 683 77 77 SER HB3 H 3.583 0.02 1 684 77 77 SER CA C 58.199 0.055 1 685 77 77 SER CB C 64.099 0.043 1 686 77 77 SER N N 114.587 0.050 1 687 78 78 TYR H H 9.056 0.014 1 688 78 78 TYR HA H 4.530 0.023 1 689 78 78 TYR HB2 H 2.121 0.019 1 690 78 78 TYR HB3 H 1.199 0.024 1 691 78 78 TYR HD1 H 6.836 0.008 3 692 78 78 TYR HD2 H 6.836 0.008 3 693 78 78 TYR HE1 H 6.590 0.005 3 694 78 78 TYR HE2 H 6.590 0.005 3 695 78 78 TYR CA C 56.450 0.056 1 696 78 78 TYR CB C 43.805 0.063 1 697 78 78 TYR CD1 C 133.581 0.069 3 698 78 78 TYR CD2 C 133.581 0.069 3 699 78 78 TYR CE1 C 117.163 0.05 3 700 78 78 TYR CE2 C 117.163 0.05 3 701 78 78 TYR N N 127.751 0.074 1 702 79 79 ALA H H 8.558 0.015 1 703 79 79 ALA HA H 5.233 0.023 1 704 79 79 ALA HB H 1.027 0.019 1 705 79 79 ALA CA C 50.806 0.080 1 706 79 79 ALA CB C 23.130 0.037 1 707 79 79 ALA N N 118.647 0.065 1 708 80 80 VAL H H 8.717 0.011 1 709 80 80 VAL HA H 4.905 0.020 1 710 80 80 VAL HB H 1.464 0.025 1 711 80 80 VAL HG1 H -0.604 0.02 2 712 80 80 VAL HG2 H 0.133 0.034 2 713 80 80 VAL CA C 58.760 0.086 1 714 80 80 VAL CB C 35.087 0.148 1 715 80 80 VAL CG1 C 20.518 0.05 1 716 80 80 VAL CG2 C 19.044 0.05 1 717 80 80 VAL N N 118.846 0.057 1 718 81 81 ILE H H 8.739 0.014 1 719 81 81 ILE HA H 5.012 0.019 1 720 81 81 ILE HB H 1.342 0.003 1 721 81 81 ILE HD1 H 0.516 0.02 1 722 81 81 ILE HG12 H 1.140 0.02 1 723 81 81 ILE HG13 H 0.679 0.02 1 724 81 81 ILE HG2 H 0.643 0.02 1 725 81 81 ILE CA C 59.751 0.156 1 726 81 81 ILE CB C 42.030 0.065 1 727 81 81 ILE CD1 C 13.667 0.05 1 728 81 81 ILE CG1 C 27.852 0.05 1 729 81 81 ILE CG2 C 17.484 0.05 1 730 81 81 ILE N N 126.232 0.051 1 731 82 82 ALA H H 8.388 0.012 1 732 82 82 ALA HA H 4.449 0.024 1 733 82 82 ALA HB H 0.498 0.027 1 734 82 82 ALA CA C 50.839 0.042 1 735 82 82 ALA CB C 21.160 0.023 1 736 82 82 ALA N N 128.273 0.048 1 737 83 83 GLY H H 8.841 0.014 1 738 83 83 GLY HA2 H 3.815 0.029 1 739 83 83 GLY HA3 H 3.509 0.026 1 740 83 83 GLY CA C 46.917 0.036 1 741 83 83 GLY N N 113.065 0.051 1 742 85 85 SER H H 8.423 0.013 1 743 85 85 SER HA H 4.659 0.002 1 744 85 85 SER HB2 H 3.951 0.02 1 745 85 85 SER HB3 H 3.956 0.02 1 746 85 85 SER CA C 58.485 0.018 1 747 85 85 SER CB C 64.397 0.008 1 748 85 85 SER N N 119.428 0.051 1 749 86 86 LYS H H 8.490 0.006 1 750 86 86 LYS HA H 5.243 0.023 1 751 86 86 LYS HB2 H 1.631 0.02 1 752 86 86 LYS HB3 H 1.507 0.02 1 753 86 86 LYS HD2 H 1.431 0.02 1 754 86 86 LYS HD3 H 1.431 0.02 1 755 86 86 LYS HE2 H 2.592 0.02 1 756 86 86 LYS HE3 H 2.592 0.02 1 757 86 86 LYS HG2 H 0.943 0.02 2 758 86 86 LYS HG3 H 1.040 0.02 2 759 86 86 LYS CA C 54.822 0.053 1 760 86 86 LYS CB C 35.340 0.183 1 761 86 86 LYS CD C 29.225 0.05 1 762 86 86 LYS CE C 41.340 0.05 1 763 86 86 LYS CG C 24.861 0.05 1 764 86 86 LYS N N 125.678 0.042 1 765 87 87 VAL H H 8.863 0.013 1 766 87 87 VAL HA H 4.300 0.033 1 767 87 87 VAL HB H 1.633 0.024 1 768 87 87 VAL HG1 H 0.840 0.031 2 769 87 87 VAL HG2 H 0.571 0.012 2 770 87 87 VAL CA C 60.870 0.052 1 771 87 87 VAL CB C 34.228 0.041 1 772 87 87 VAL CG1 C 21.238 0.05 2 773 87 87 VAL CG2 C 21.404 0.05 2 774 87 87 VAL N N 126.631 0.070 1 775 88 88 LYS H H 8.475 0.005 1 776 88 88 LYS HA H 5.065 0.022 1 777 88 88 LYS HB2 H 1.756 0.02 1 778 88 88 LYS HB3 H 1.615 0.02 1 779 88 88 LYS HD2 H 1.527 0.02 1 780 88 88 LYS HD3 H 1.527 0.02 1 781 88 88 LYS HE2 H 2.784 0.02 1 782 88 88 LYS HE3 H 2.784 0.02 1 783 88 88 LYS HG2 H 1.245 0.02 2 784 88 88 LYS HG3 H 1.354 0.02 2 785 88 88 LYS CA C 55.124 0.056 1 786 88 88 LYS CB C 34.479 0.046 1 787 88 88 LYS CD C 29.073 0.05 1 788 88 88 LYS CG C 24.829 0.05 1 789 88 88 LYS N N 125.592 0.039 1 790 89 89 PHE H H 8.152 0.015 1 791 89 89 PHE HA H 4.601 0.074 1 792 89 89 PHE HB2 H 2.657 0.038 1 793 89 89 PHE HB3 H 2.886 0.026 1 794 89 89 PHE HD1 H 6.387 0.008 3 795 89 89 PHE HD2 H 6.387 0.008 3 796 89 89 PHE HE1 H 5.811 0.005 3 797 89 89 PHE HE2 H 5.811 0.005 3 798 89 89 PHE HZ H 6.748 0.006 1 799 89 89 PHE CA C 56.311 0.048 1 800 89 89 PHE CB C 39.383 0.078 1 801 89 89 PHE CD1 C 133.287 0.020 3 802 89 89 PHE CD2 C 133.287 0.020 3 803 89 89 PHE N N 119.005 0.075 1 804 90 90 ASP H H 9.006 0.012 1 805 90 90 ASP HA H 5.565 0.021 1 806 90 90 ASP HB2 H 2.464 0.024 1 807 90 90 ASP HB3 H 2.464 0.024 1 808 90 90 ASP CA C 53.532 0.062 1 809 90 90 ASP CB C 45.151 0.060 1 810 90 90 ASP N N 118.742 0.087 1 811 91 91 LEU H H 8.733 0.013 1 812 91 91 LEU HA H 5.137 0.027 1 813 91 91 LEU HB2 H 1.358 0.02 1 814 91 91 LEU HB3 H 2.245 0.02 1 815 91 91 LEU HD1 H 0.692 0.02 2 816 91 91 LEU HD2 H 0.831 0.020 2 817 91 91 LEU HG H 1.358 0.02 1 818 91 91 LEU CA C 54.171 0.016 1 819 91 91 LEU CB C 45.625 0.004 1 820 91 91 LEU CD2 C 24.928 0.05 1 821 91 91 LEU CG C 28.631 0.05 1 822 91 91 LEU N N 121.344 0.045 1 823 92 92 LYS H H 8.892 0.012 1 824 92 92 LYS HA H 4.733 0.021 1 825 92 92 LYS HB2 H 1.799 0.02 1 826 92 92 LYS HB3 H 1.706 0.02 1 827 92 92 LYS HD2 H 1.617 0.02 1 828 92 92 LYS HD3 H 1.617 0.02 1 829 92 92 LYS HE2 H 2.882 0.02 1 830 92 92 LYS HE3 H 2.882 0.02 1 831 92 92 LYS HG2 H 1.287 0.02 2 832 92 92 LYS HG3 H 1.407 0.02 2 833 92 92 LYS CA C 54.910 0.058 1 834 92 92 LYS CB C 35.261 0.070 1 835 92 92 LYS CD C 28.775 0.05 1 836 92 92 LYS CE C 41.729 0.05 1 837 92 92 LYS CG C 25.087 0.05 1 838 92 92 LYS N N 128.486 0.035 1 839 93 93 VAL H H 8.563 0.008 1 840 93 93 VAL HA H 4.818 0.022 1 841 93 93 VAL HB H 1.712 0.032 1 842 93 93 VAL HG1 H 0.603 0.02 1 843 93 93 VAL HG2 H 0.603 0.02 1 844 93 93 VAL CA C 60.568 0.041 1 845 93 93 VAL CB C 33.024 0.027 1 846 93 93 VAL CG1 C 21.362 0.05 1 847 93 93 VAL CG2 C 21.362 0.05 1 848 93 93 VAL N N 124.459 0.032 1 849 94 94 ILE H H 8.395 0.016 1 850 94 94 ILE HA H 4.162 0.025 1 851 94 94 ILE HB H 1.617 0.023 1 852 94 94 ILE HD1 H 0.660 0.02 1 853 94 94 ILE HG12 H 0.840 0.02 2 854 94 94 ILE HG13 H 1.181 0.02 2 855 94 94 ILE HG2 H 0.767 0.02 1 856 94 94 ILE CA C 60.238 0.041 1 857 94 94 ILE CB C 39.279 0.046 1 858 94 94 ILE CD1 C 12.635 0.05 1 859 94 94 ILE CG1 C 26.893 0.05 1 860 94 94 ILE CG2 C 17.256 0.05 1 861 94 94 ILE N N 126.433 0.062 1 862 95 95 GLU H H 8.707 0.012 1 863 95 95 GLU HA H 4.317 0.02 1 864 95 95 GLU HB2 H 1.979 0.035 1 865 95 95 GLU HB3 H 1.979 0.035 1 866 95 95 GLU HG2 H 2.245 0.02 1 867 95 95 GLU HG3 H 2.245 0.02 1 868 95 95 GLU CA C 56.738 0.068 1 869 95 95 GLU CB C 30.590 0.051 1 870 95 95 GLU N N 126.596 0.054 1 stop_ save_