data_15442 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Multienzyme Docking in Hybrid Megasynthetases ; _BMRB_accession_number 15442 _BMRB_flat_file_name bmr15442.str _Entry_type original _Submission_date 2007-08-24 _Accession_date 2007-08-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Solution structure of the N-terminal docking domain of the TubC subunit of the hybrid non-ribosomal peptide synthetase/polyketide synthase that makes tubulysin ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Richter Carsten D. . 2 Nietlispach Daniel . . 3 Broadhurst Richard W. . 4 Weissman Kira J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 417 "13C chemical shifts" 308 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-06-26 original BMRB . stop_ _Original_release_date 2007-08-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Multienzyme docking in hybrid megasynthetases ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18066054 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Richter Carsten D. . 2 Nietlispach Daniel . . 3 Broadhurst Richard W. . 4 Weissman Kira J. . stop_ _Journal_abbreviation 'Nat. Chem. Biol.' _Journal_volume 4 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 75 _Page_last 81 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TubCdd dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TubCdd A' $TubCdd 'TubCdd B' $TubCdd stop_ _System_molecular_weight 16265 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'dimerisation motif' 'interaction interface' stop_ _Database_query_date . _Details Homodimer save_ ######################## # Monomeric polymers # ######################## save_TubCdd _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TubCdd _Molecular_mass 8132.495 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 78 _Mol_residue_sequence ; GPLGSSAGALLAHAASLGVR LWVEGERLRFQAPPGVMTPE LQSRLGGARHELIALLRQLQ PSSQGGSLLAPVARNGRL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 GLY 5 SER 6 SER 7 ALA 8 GLY 9 ALA 10 LEU 11 LEU 12 ALA 13 HIS 14 ALA 15 ALA 16 SER 17 LEU 18 GLY 19 VAL 20 ARG 21 LEU 22 TRP 23 VAL 24 GLU 25 GLY 26 GLU 27 ARG 28 LEU 29 ARG 30 PHE 31 GLN 32 ALA 33 PRO 34 PRO 35 GLY 36 VAL 37 MET 38 THR 39 PRO 40 GLU 41 LEU 42 GLN 43 SER 44 ARG 45 LEU 46 GLY 47 GLY 48 ALA 49 ARG 50 HIS 51 GLU 52 LEU 53 ILE 54 ALA 55 LEU 56 LEU 57 ARG 58 GLN 59 LEU 60 GLN 61 PRO 62 SER 63 SER 64 GLN 65 GLY 66 GLY 67 SER 68 LEU 69 LEU 70 ALA 71 PRO 72 VAL 73 ALA 74 ARG 75 ASN 76 GLY 77 ARG 78 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 $TubCdd 'Angiococcus disciformis' 38 Bacteria . Angiococcus disciformis 'An d48' TubC stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $TubCdd 'recombinant technology' . Escherichia coli BL21 DE3 pGEX-6P-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TubCdd 1 mM '[U-100% 13C; U-100% 15N]' TSP 20 uM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; This was a mixed labelled sample of unlabelled and labelled protein prepared by mixing, thermal denaturation and refolding by cooling to room temperature ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TubCdd 0.5 mM '[U-100% 13C; U-100% 15N]' $TubCdd 0.5 mM 'natural abundance' TSP 20 uM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' TubCdd 0.5 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AZARA _Saveframe_category software _Name AZARA _Version . loop_ _Vendor _Address _Electronic_address Boucher . . stop_ loop_ _Task processing stop_ _Details . save_ save_CCPNmr_ANALYSIS _Saveframe_category software _Name ANALYSIS _Version 1.0.15 loop_ _Vendor _Address _Electronic_address 'Vranken, Boucher, Stevens, Fogh, Pajon, Llinas, Ulrich, Markley, Ionides and Laue' ; Department of Biochemistry, University of Cambridge, Tennis Court Road, Cambridge CB2 1GA ; http://www.ccpn.ac.uk/ stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details ; The CCPN data model for NMR spectroscopy: development of a software pipeline. Proteins. 2005, 59(4):687-96. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_12C-selected_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated 12C-selected NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Conditions for sample 1' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 6 . pH pressure 1 . atm temperature 308 . 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 TMS C 13 'methyl carbon' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 'liquid anhydrous ammonia' N 15 nitrogen ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C NOESY' '3D 1H-15N NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HCCH-TOCSY' 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 'TubCdd A' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 4.007 0.003 1 2 1 1 GLY HA3 H 4.007 0.003 1 3 1 1 GLY CA C 43.271 0.025 1 4 2 2 PRO HA H 4.487 0.004 1 5 2 2 PRO HB2 H 1.967 0.002 2 6 2 2 PRO HB3 H 2.317 0.004 2 7 2 2 PRO HD2 H 3.574 0.007 2 8 2 2 PRO HD3 H 3.614 0.003 2 9 2 2 PRO C C 177.032 0.000 1 10 2 2 PRO CA C 62.966 0.046 1 11 2 2 PRO CB C 32.054 0.019 1 12 2 2 PRO CD C 49.476 0.049 1 13 3 3 LEU H H 8.537 0.004 1 14 3 3 LEU HA H 4.345 0.006 1 15 3 3 LEU HB2 H 1.631 0.000 2 16 3 3 LEU HB3 H 1.674 0.000 2 17 3 3 LEU C C 177.845 0.000 1 18 3 3 LEU CA C 55.315 0.024 1 19 3 3 LEU CB C 42.051 0.044 1 20 3 3 LEU N N 122.077 0.046 1 21 4 4 GLY H H 8.410 0.004 1 22 4 4 GLY HA2 H 4.022 0.011 1 23 4 4 GLY HA3 H 4.022 0.011 1 24 4 4 GLY C C 173.489 0.000 1 25 4 4 GLY CA C 45.274 0.039 1 26 4 4 GLY N N 109.303 0.054 1 27 5 5 SER H H 7.905 0.002 1 28 5 5 SER CA C 59.604 0.000 1 29 5 5 SER CB C 64.749 0.000 1 30 5 5 SER N N 120.771 0.034 1 31 6 6 SER HA H 4.491 0.005 1 32 6 6 SER HB2 H 4.001 0.003 2 33 6 6 SER HB3 H 4.114 0.003 2 34 6 6 SER C C 175.906 0.000 1 35 6 6 SER CA C 59.099 0.044 1 36 6 6 SER CB C 63.569 0.070 1 37 7 7 ALA H H 8.724 0.003 1 38 7 7 ALA HA H 4.065 0.007 1 39 7 7 ALA HB H 1.407 0.007 1 40 7 7 ALA C C 178.906 0.000 1 41 7 7 ALA CA C 54.960 0.074 1 42 7 7 ALA CB C 18.195 0.074 1 43 7 7 ALA N N 125.266 0.053 1 44 8 8 GLY H H 8.461 0.005 1 45 8 8 GLY HA2 H 3.558 0.007 2 46 8 8 GLY HA3 H 3.800 0.015 2 47 8 8 GLY C C 175.729 0.000 1 48 8 8 GLY CA C 46.975 0.063 1 49 8 8 GLY N N 123.886 0.035 1 50 9 9 ALA H H 7.803 0.005 1 51 9 9 ALA HA H 4.217 0.009 1 52 9 9 ALA HB H 1.507 0.012 1 53 9 9 ALA C C 180.730 0.000 1 54 9 9 ALA CA C 54.628 0.033 1 55 9 9 ALA CB C 17.915 0.032 1 56 9 9 ALA N N 123.383 0.002 1 57 10 10 LEU H H 7.945 0.007 1 58 10 10 LEU HA H 4.184 0.010 1 59 10 10 LEU HB2 H 1.743 0.011 1 60 10 10 LEU HD1 H 0.814 0.004 2 61 10 10 LEU HD2 H 0.857 0.009 2 62 10 10 LEU HG H 1.555 0.005 1 63 10 10 LEU C C 178.268 0.000 1 64 10 10 LEU CA C 57.601 0.037 1 65 10 10 LEU CB C 41.402 0.039 1 66 10 10 LEU CD1 C 25.699 0.042 2 67 10 10 LEU CD2 C 23.488 0.072 2 68 10 10 LEU CG C 26.856 0.010 1 69 10 10 LEU N N 120.981 0.039 1 70 11 11 LEU H H 8.340 0.007 1 71 11 11 LEU HA H 3.904 0.008 1 72 11 11 LEU HB2 H 1.690 0.007 1 73 11 11 LEU HD1 H 0.998 0.011 2 74 11 11 LEU HD2 H 0.964 0.004 2 75 11 11 LEU HG H 1.714 0.008 1 76 11 11 LEU C C 178.220 0.000 1 77 11 11 LEU CA C 58.178 0.055 1 78 11 11 LEU CB C 41.764 0.069 1 79 11 11 LEU CD1 C 25.221 0.071 2 80 11 11 LEU CD2 C 24.992 0.040 2 81 11 11 LEU CG C 26.614 0.028 1 82 11 11 LEU N N 119.472 0.033 1 83 12 12 ALA H H 7.926 0.005 1 84 12 12 ALA HA H 4.097 0.011 1 85 12 12 ALA HB H 1.538 0.008 1 86 12 12 ALA C C 180.221 0.000 1 87 12 12 ALA CA C 54.857 0.046 1 88 12 12 ALA CB C 18.142 0.079 1 89 12 12 ALA N N 118.581 0.038 1 90 13 13 HIS H H 8.364 0.009 1 91 13 13 HIS HA H 4.430 0.006 1 92 13 13 HIS HB2 H 3.274 0.004 2 93 13 13 HIS HB3 H 3.305 0.000 1 94 13 13 HIS HD2 H 7.836 0.007 1 95 13 13 HIS HE1 H 6.589 0.004 1 96 13 13 HIS C C 178.060 0.000 1 97 13 13 HIS CA C 59.077 0.031 1 98 13 13 HIS CB C 30.477 0.043 1 99 13 13 HIS CD2 C 119.106 0.039 1 100 13 13 HIS CE1 C 139.102 0.043 1 101 13 13 HIS N N 119.394 0.029 1 102 14 14 ALA H H 8.827 0.003 1 103 14 14 ALA HA H 3.751 0.009 1 104 14 14 ALA HB H 1.415 0.006 1 105 14 14 ALA C C 179.442 0.000 1 106 14 14 ALA CA C 55.394 0.041 1 107 14 14 ALA CB C 16.709 0.053 1 108 14 14 ALA N N 120.813 0.042 1 109 15 15 ALA H H 8.660 0.006 1 110 15 15 ALA HA H 4.480 0.008 1 111 15 15 ALA HB H 1.545 0.012 1 112 15 15 ALA C C 181.893 0.000 1 113 15 15 ALA CA C 54.887 0.053 1 114 15 15 ALA CB C 17.967 0.058 1 115 15 15 ALA N N 119.541 0.046 1 116 16 16 SER H H 8.168 0.010 1 117 16 16 SER HA H 4.294 0.004 1 118 16 16 SER HB2 H 4.118 0.009 1 119 16 16 SER HB3 H 4.118 0.009 1 120 16 16 SER C C 175.317 0.000 1 121 16 16 SER CA C 61.297 0.035 1 122 16 16 SER CB C 62.651 0.040 1 123 16 16 SER N N 115.696 0.034 1 124 17 17 LEU H H 7.326 0.009 1 125 17 17 LEU HA H 4.360 0.009 1 126 17 17 LEU HB2 H 1.625 0.011 2 127 17 17 LEU HB3 H 1.764 0.009 2 128 17 17 LEU HD1 H 0.636 0.006 2 129 17 17 LEU HD2 H 0.809 0.004 2 130 17 17 LEU HG H 1.546 0.012 1 131 17 17 LEU C C 177.146 0.000 1 132 17 17 LEU CA C 54.633 0.051 1 133 17 17 LEU CB C 42.993 0.038 1 134 17 17 LEU CD1 C 21.996 0.060 2 135 17 17 LEU CD2 C 25.528 0.053 2 136 17 17 LEU CG C 25.851 0.050 1 137 17 17 LEU N N 120.649 0.035 1 138 18 18 GLY H H 7.882 0.005 1 139 18 18 GLY HA2 H 3.716 0.007 2 140 18 18 GLY HA3 H 4.308 0.006 2 141 18 18 GLY C C 174.325 0.000 1 142 18 18 GLY CA C 44.806 0.038 1 143 18 18 GLY N N 104.666 0.053 1 144 19 19 VAL H H 7.848 0.006 1 145 19 19 VAL HA H 4.251 0.006 1 146 19 19 VAL HB H 1.905 0.010 1 147 19 19 VAL HG1 H 0.862 0.008 2 148 19 19 VAL HG2 H 0.876 0.009 2 149 19 19 VAL C C 174.822 0.000 1 150 19 19 VAL CA C 62.642 0.047 1 151 19 19 VAL CB C 31.623 0.047 1 152 19 19 VAL CG1 C 22.408 0.000 1 153 19 19 VAL N N 120.510 0.035 1 154 20 20 ARG H H 8.874 0.007 1 155 20 20 ARG HA H 5.073 0.005 1 156 20 20 ARG HB2 H 2.022 0.013 1 157 20 20 ARG HB3 H 2.115 0.008 2 158 20 20 ARG HD2 H 3.235 0.007 1 159 20 20 ARG HD3 H 3.235 0.007 1 160 20 20 ARG HG2 H 1.798 0.004 2 161 20 20 ARG HG3 H 1.895 0.003 2 162 20 20 ARG C C 175.723 0.000 1 163 20 20 ARG CA C 55.009 0.043 1 164 20 20 ARG CB C 32.266 0.071 1 165 20 20 ARG CD C 43.260 0.051 1 166 20 20 ARG CG C 27.698 0.011 1 167 20 20 ARG N N 127.604 0.052 1 168 21 21 LEU H H 8.071 0.007 1 169 21 21 LEU HA H 5.589 0.005 1 170 21 21 LEU HB2 H 1.518 0.017 2 171 21 21 LEU HB3 H 1.605 0.011 2 172 21 21 LEU HD1 H 0.873 0.011 2 173 21 21 LEU HD2 H 0.855 0.006 2 174 21 21 LEU HG H 1.690 0.012 1 175 21 21 LEU C C 174.763 0.000 1 176 21 21 LEU CA C 54.033 0.043 1 177 21 21 LEU CB C 46.813 0.071 1 178 21 21 LEU CD1 C 25.936 0.037 2 179 21 21 LEU CD2 C 26.177 0.000 1 180 21 21 LEU CG C 27.245 0.025 1 181 21 21 LEU N N 122.913 0.026 1 182 22 22 TRP H H 8.604 0.007 1 183 22 22 TRP HA H 4.907 0.007 1 184 22 22 TRP HB2 H 3.261 0.018 2 185 22 22 TRP HB3 H 3.428 0.015 2 186 22 22 TRP HD1 H 6.982 0.012 1 187 22 22 TRP HE1 H 10.659 0.006 1 188 22 22 TRP HE3 H 7.094 0.008 1 189 22 22 TRP HH2 H 6.910 0.014 1 190 22 22 TRP HZ2 H 7.273 0.009 1 191 22 22 TRP HZ3 H 6.745 0.009 1 192 22 22 TRP C C 172.038 0.000 1 193 22 22 TRP CA C 57.170 0.032 1 194 22 22 TRP CB C 30.724 0.046 1 195 22 22 TRP CD1 C 127.411 0.026 1 196 22 22 TRP CE3 C 122.043 0.018 1 197 22 22 TRP CH2 C 123.415 0.063 1 198 22 22 TRP CZ2 C 113.945 0.033 1 199 22 22 TRP CZ3 C 120.642 0.048 1 200 22 22 TRP N N 117.809 0.043 1 201 22 22 TRP NE1 N 130.137 0.018 1 202 23 23 VAL H H 8.551 0.006 1 203 23 23 VAL HA H 4.733 0.014 1 204 23 23 VAL HB H 1.933 0.007 1 205 23 23 VAL HG1 H 0.868 0.006 2 206 23 23 VAL HG2 H 0.955 0.015 2 207 23 23 VAL C C 175.637 0.000 1 208 23 23 VAL CA C 60.285 0.045 1 209 23 23 VAL CB C 33.640 0.043 1 210 23 23 VAL CG1 C 21.826 0.053 2 211 23 23 VAL CG2 C 23.284 0.049 2 212 23 23 VAL N N 117.672 0.041 1 213 24 24 GLU H H 8.644 0.005 1 214 24 24 GLU HA H 4.683 0.011 1 215 24 24 GLU HB2 H 1.866 0.011 2 216 24 24 GLU HB3 H 1.967 0.004 2 217 24 24 GLU HG2 H 2.287 0.028 2 218 24 24 GLU HG3 H 2.332 0.012 2 219 24 24 GLU C C 176.363 0.000 1 220 24 24 GLU CA C 54.828 0.052 1 221 24 24 GLU CB C 32.058 0.054 1 222 24 24 GLU CG C 36.278 0.022 1 223 24 24 GLU N N 127.936 0.037 1 224 25 25 GLY H H 9.191 0.007 1 225 25 25 GLY HA2 H 3.743 0.012 2 226 25 25 GLY HA3 H 4.010 0.007 2 227 25 25 GLY C C 173.988 0.000 1 228 25 25 GLY CA C 47.433 0.072 1 229 25 25 GLY N N 117.493 0.052 1 230 26 26 GLU H H 8.810 0.003 1 231 26 26 GLU HA H 4.247 0.011 1 232 26 26 GLU HB2 H 2.320 0.004 1 233 26 26 GLU HB3 H 1.919 0.008 1 234 26 26 GLU HG2 H 2.212 0.003 2 235 26 26 GLU HG3 H 2.308 0.007 2 236 26 26 GLU C C 175.076 0.000 1 237 26 26 GLU CA C 55.383 0.051 1 238 26 26 GLU CB C 29.469 0.026 1 239 26 26 GLU CG C 35.940 0.023 1 240 26 26 GLU N N 123.051 0.044 1 241 27 27 ARG H H 7.987 0.007 1 242 27 27 ARG HA H 4.568 0.014 1 243 27 27 ARG HB2 H 1.739 0.012 2 244 27 27 ARG HB3 H 1.881 0.012 2 245 27 27 ARG HD2 H 3.191 0.011 1 246 27 27 ARG HD3 H 3.191 0.011 1 247 27 27 ARG HG2 H 1.619 0.009 1 248 27 27 ARG HG3 H 1.619 0.009 1 249 27 27 ARG C C 174.296 0.000 1 250 27 27 ARG CA C 54.464 0.043 1 251 27 27 ARG CB C 32.220 0.037 1 252 27 27 ARG CD C 43.318 0.058 1 253 27 27 ARG CG C 26.879 0.059 1 254 27 27 ARG N N 118.290 0.041 1 255 28 28 LEU H H 8.427 0.011 1 256 28 28 LEU HA H 4.493 0.013 1 257 28 28 LEU HB2 H 1.280 0.008 2 258 28 28 LEU HB3 H 1.715 0.014 2 259 28 28 LEU HD1 H 0.815 0.009 1 260 28 28 LEU HD2 H 0.806 0.006 2 261 28 28 LEU HG H 1.435 0.010 1 262 28 28 LEU C C 175.196 0.000 1 263 28 28 LEU CA C 54.063 0.056 1 264 28 28 LEU CB C 42.929 0.056 1 265 28 28 LEU CD1 C 24.378 0.054 2 266 28 28 LEU CD2 C 26.594 0.066 2 267 28 28 LEU CG C 26.913 0.076 1 268 28 28 LEU N N 123.289 0.040 1 269 29 29 ARG H H 8.720 0.013 1 270 29 29 ARG HA H 4.348 0.018 1 271 29 29 ARG HB2 H -0.464 0.012 2 272 29 29 ARG HB3 H 0.257 0.008 2 273 29 29 ARG HD2 H 2.857 0.015 2 274 29 29 ARG HD3 H 2.884 0.014 2 275 29 29 ARG HG2 H 0.965 0.009 2 276 29 29 ARG HG3 H 1.096 0.012 2 277 29 29 ARG C C 173.463 0.000 1 278 29 29 ARG CA C 52.785 0.031 1 279 29 29 ARG CB C 30.689 0.035 1 280 29 29 ARG CD C 42.059 0.048 1 281 29 29 ARG CG C 26.553 0.052 1 282 29 29 ARG N N 125.863 0.042 1 283 30 30 PHE H H 7.409 0.013 1 284 30 30 PHE HA H 5.855 0.009 1 285 30 30 PHE HB2 H 2.793 0.006 1 286 30 30 PHE HB3 H 2.793 0.006 1 287 30 30 PHE HD1 H 6.749 0.006 3 288 30 30 PHE HD2 H 6.749 0.006 3 289 30 30 PHE HE1 H 7.229 0.011 3 290 30 30 PHE HE2 H 7.229 0.011 3 291 30 30 PHE HZ H 7.277 0.010 1 292 30 30 PHE C C 174.776 0.000 1 293 30 30 PHE CA C 54.717 0.028 1 294 30 30 PHE CB C 43.039 0.038 1 295 30 30 PHE CD1 C 131.607 0.029 3 296 30 30 PHE CD2 C 131.607 0.029 3 297 30 30 PHE CE1 C 130.923 0.057 3 298 30 30 PHE CE2 C 130.923 0.057 3 299 30 30 PHE CZ C 129.732 0.043 1 300 30 30 PHE N N 111.555 0.042 1 301 31 31 GLN H H 8.977 0.011 1 302 31 31 GLN HA H 4.730 0.012 1 303 31 31 GLN HB2 H 2.275 0.007 1 304 31 31 GLN HB3 H 2.275 0.007 1 305 31 31 GLN HE21 H 6.862 0.002 1 306 31 31 GLN HE22 H 7.538 0.013 1 307 31 31 GLN HG2 H 2.526 0.022 2 308 31 31 GLN HG3 H 2.542 0.016 1 309 31 31 GLN C C 173.792 0.000 1 310 31 31 GLN CA C 55.322 0.068 1 311 31 31 GLN CB C 32.518 0.038 1 312 31 31 GLN CG C 33.954 0.035 1 313 31 31 GLN N N 119.317 0.029 1 314 31 31 GLN NE2 N 110.997 0.039 1 315 32 32 ALA H H 9.130 0.010 1 316 32 32 ALA HA H 5.220 0.009 1 317 32 32 ALA HB H 1.493 0.008 1 318 32 32 ALA CA C 49.238 0.032 1 319 32 32 ALA CB C 21.764 0.048 1 320 32 32 ALA N N 127.586 0.031 1 321 33 33 PRO HA H 4.887 0.004 1 322 33 33 PRO HB2 H 1.913 0.006 2 323 33 33 PRO HB3 H 2.634 0.003 2 324 33 33 PRO HD2 H 3.251 0.007 2 325 33 33 PRO HD3 H 3.988 0.018 2 326 33 33 PRO HG2 H 2.172 0.007 2 327 33 33 PRO HG3 H 2.288 0.011 2 328 33 33 PRO CA C 61.218 0.055 1 329 33 33 PRO CB C 30.194 0.058 1 330 33 33 PRO CD C 50.558 0.047 1 331 33 33 PRO CG C 27.493 0.038 1 332 34 34 PRO HA H 4.392 0.012 1 333 34 34 PRO HB2 H 1.972 0.010 2 334 34 34 PRO HB3 H 2.391 0.013 2 335 34 34 PRO HD2 H 3.703 0.012 2 336 34 34 PRO HD3 H 3.946 0.006 2 337 34 34 PRO HG2 H 2.107 0.018 2 338 34 34 PRO HG3 H 2.221 0.012 2 339 34 34 PRO C C 177.788 0.000 1 340 34 34 PRO CA C 64.008 0.048 1 341 34 34 PRO CB C 31.572 0.033 1 342 34 34 PRO CD C 50.254 0.034 1 343 34 34 PRO CG C 27.616 0.056 1 344 35 35 GLY H H 8.727 0.005 1 345 35 35 GLY HA2 H 3.782 0.005 2 346 35 35 GLY HA3 H 4.233 0.011 2 347 35 35 GLY C C 174.788 0.000 1 348 35 35 GLY CA C 45.571 0.047 1 349 35 35 GLY N N 111.271 0.056 1 350 36 36 VAL H H 7.438 0.007 1 351 36 36 VAL HA H 3.941 0.009 1 352 36 36 VAL HB H 1.986 0.009 1 353 36 36 VAL HG1 H 0.891 0.010 2 354 36 36 VAL HG2 H 0.992 0.008 2 355 36 36 VAL C C 176.161 0.000 1 356 36 36 VAL CA C 64.469 0.054 1 357 36 36 VAL CB C 32.542 0.076 1 358 36 36 VAL CG1 C 21.640 0.040 2 359 36 36 VAL CG2 C 23.011 0.046 2 360 36 36 VAL N N 118.654 0.052 1 361 37 37 MET H H 8.654 0.008 1 362 37 37 MET HA H 4.642 0.012 1 363 37 37 MET HB2 H 1.645 0.011 2 364 37 37 MET HB3 H 2.183 0.008 2 365 37 37 MET HE H 1.273 0.011 1 366 37 37 MET HG2 H 2.255 0.015 2 367 37 37 MET HG3 H 2.519 0.008 2 368 37 37 MET C C 175.301 0.000 1 369 37 37 MET CA C 53.653 0.044 1 370 37 37 MET CB C 28.790 0.063 1 371 37 37 MET CE C 14.754 0.057 1 372 37 37 MET CG C 31.091 0.072 1 373 37 37 MET N N 118.359 0.028 1 374 38 38 THR H H 7.334 0.008 1 375 38 38 THR HA H 4.755 0.018 1 376 38 38 THR HB H 4.755 0.014 1 377 38 38 THR HG2 H 1.381 0.015 1 378 38 38 THR CA C 58.679 0.041 1 379 38 38 THR CB C 69.173 0.061 1 380 38 38 THR CG2 C 22.053 0.055 1 381 38 38 THR N N 117.290 0.049 1 382 39 39 PRO HA H 4.293 0.010 1 383 39 39 PRO HB2 H 1.960 0.006 2 384 39 39 PRO HB3 H 2.423 0.004 2 385 39 39 PRO HD2 H 3.934 0.008 1 386 39 39 PRO HD3 H 3.934 0.008 1 387 39 39 PRO HG2 H 2.051 0.007 2 388 39 39 PRO HG3 H 2.260 0.007 2 389 39 39 PRO C C 179.535 0.000 1 390 39 39 PRO CA C 65.355 0.047 1 391 39 39 PRO CB C 31.449 0.040 1 392 39 39 PRO CD C 50.146 0.020 1 393 39 39 PRO CG C 27.904 0.073 1 394 40 40 GLU H H 8.474 0.006 1 395 40 40 GLU HA H 4.063 0.004 1 396 40 40 GLU HB2 H 1.923 0.010 2 397 40 40 GLU HB3 H 2.130 0.006 2 398 40 40 GLU HG2 H 2.299 0.006 1 399 40 40 GLU HG3 H 2.299 0.006 1 400 40 40 GLU C C 178.645 0.000 1 401 40 40 GLU CA C 59.734 0.042 1 402 40 40 GLU CB C 28.940 0.056 1 403 40 40 GLU CG C 36.276 0.051 1 404 40 40 GLU N N 117.060 0.039 1 405 41 41 LEU H H 7.849 0.006 1 406 41 41 LEU HA H 4.102 0.007 1 407 41 41 LEU HB2 H 1.625 0.009 2 408 41 41 LEU HB3 H 1.976 0.008 2 409 41 41 LEU HD1 H 0.940 0.018 2 410 41 41 LEU HD2 H 0.961 0.010 2 411 41 41 LEU HG H 1.485 0.010 1 412 41 41 LEU C C 178.513 0.000 1 413 41 41 LEU CA C 57.705 0.051 1 414 41 41 LEU CB C 40.851 0.060 1 415 41 41 LEU CD1 C 25.903 0.048 2 416 41 41 LEU CD2 C 22.639 0.045 2 417 41 41 LEU CG C 27.058 0.056 1 418 41 41 LEU N N 122.347 0.046 1 419 42 42 GLN H H 8.632 0.005 1 420 42 42 GLN HA H 3.638 0.009 1 421 42 42 GLN HB2 H 2.078 0.006 1 422 42 42 GLN HB3 H 2.078 0.006 1 423 42 42 GLN HE21 H 6.810 0.009 1 424 42 42 GLN HE22 H 7.274 0.012 1 425 42 42 GLN HG2 H 2.218 0.013 2 426 42 42 GLN HG3 H 2.247 0.009 1 427 42 42 GLN C C 179.460 0.000 1 428 42 42 GLN CA C 60.027 0.032 1 429 42 42 GLN CB C 28.332 0.059 1 430 42 42 GLN CG C 34.113 0.043 1 431 42 42 GLN N N 119.091 0.046 1 432 42 42 GLN NE2 N 110.053 0.035 1 433 43 43 SER H H 8.260 0.009 1 434 43 43 SER HA H 4.291 0.011 1 435 43 43 SER HB2 H 4.029 0.008 1 436 43 43 SER HB3 H 4.029 0.008 1 437 43 43 SER C C 177.756 0.000 1 438 43 43 SER CA C 61.196 0.051 1 439 43 43 SER CB C 62.591 0.053 1 440 43 43 SER N N 114.301 0.037 1 441 44 44 ARG H H 8.034 0.008 1 442 44 44 ARG HA H 4.118 0.008 1 443 44 44 ARG HB2 H 1.967 0.007 1 444 44 44 ARG HB3 H 1.967 0.007 1 445 44 44 ARG HD2 H 3.123 0.018 2 446 44 44 ARG HD3 H 3.147 0.019 2 447 44 44 ARG HG2 H 1.697 0.013 2 448 44 44 ARG HG3 H 1.952 0.005 1 449 44 44 ARG C C 179.381 0.000 1 450 44 44 ARG CA C 59.003 0.075 1 451 44 44 ARG CB C 30.332 0.037 1 452 44 44 ARG CD C 43.365 0.024 1 453 44 44 ARG CG C 27.199 0.058 1 454 44 44 ARG N N 123.148 0.033 1 455 45 45 LEU H H 8.429 0.011 1 456 45 45 LEU HA H 3.864 0.011 1 457 45 45 LEU HB2 H 1.731 0.011 1 458 45 45 LEU HB3 H 1.731 0.011 1 459 45 45 LEU HD1 H 0.404 0.006 2 460 45 45 LEU HD2 H 0.626 0.007 2 461 45 45 LEU HG H 1.776 0.015 1 462 45 45 LEU C C 178.405 0.000 1 463 45 45 LEU CA C 57.752 0.040 1 464 45 45 LEU CB C 41.507 0.053 1 465 45 45 LEU CD1 C 25.802 0.037 2 466 45 45 LEU CD2 C 22.797 0.041 2 467 45 45 LEU CG C 26.335 0.051 1 468 45 45 LEU N N 118.344 0.033 1 469 46 46 GLY H H 8.197 0.003 1 470 46 46 GLY HA2 H 3.787 0.005 1 471 46 46 GLY HA3 H 3.992 0.007 2 472 46 46 GLY C C 177.842 0.000 1 473 46 46 GLY CA C 46.958 0.044 1 474 46 46 GLY N N 122.888 0.031 1 475 47 47 GLY H H 8.222 0.011 1 476 47 47 GLY HA2 H 4.028 0.022 1 477 47 47 GLY HA3 H 4.028 0.022 1 478 47 47 GLY C C 174.558 0.000 1 479 47 47 GLY CA C 46.394 0.018 1 480 47 47 GLY N N 108.504 0.032 1 481 48 48 ALA H H 7.320 0.012 1 482 48 48 ALA HA H 4.947 0.005 1 483 48 48 ALA HB H 1.401 0.011 1 484 48 48 ALA C C 177.822 0.000 1 485 48 48 ALA CA C 50.590 0.033 1 486 48 48 ALA CB C 18.793 0.029 1 487 48 48 ALA N N 121.588 0.040 1 488 49 49 ARG H H 7.214 0.009 1 489 49 49 ARG HA H 3.885 0.008 1 490 49 49 ARG HB2 H 1.933 0.013 2 491 49 49 ARG HB3 H 1.964 0.008 1 492 49 49 ARG HD2 H 3.309 0.010 1 493 49 49 ARG HD3 H 3.309 0.010 1 494 49 49 ARG HG2 H 1.339 0.009 2 495 49 49 ARG HG3 H 1.607 0.011 2 496 49 49 ARG C C 176.708 0.000 1 497 49 49 ARG CA C 60.563 0.050 1 498 49 49 ARG CB C 30.208 0.071 1 499 49 49 ARG CD C 43.303 0.026 1 500 49 49 ARG CG C 26.142 0.047 1 501 49 49 ARG N N 119.114 0.031 1 502 50 50 HIS H H 8.544 0.007 1 503 50 50 HIS HA H 4.317 0.012 1 504 50 50 HIS HB2 H 3.195 0.010 1 505 50 50 HIS HB3 H 3.195 0.010 1 506 50 50 HIS HD2 H 8.071 0.009 1 507 50 50 HIS HE1 H 7.225 0.009 1 508 50 50 HIS C C 178.416 0.000 1 509 50 50 HIS CA C 60.034 0.032 1 510 50 50 HIS CB C 29.013 0.026 1 511 50 50 HIS CD2 C 119.765 0.038 1 512 50 50 HIS CE1 C 138.017 0.051 1 513 50 50 HIS N N 116.856 0.049 1 514 51 51 GLU H H 8.244 0.011 1 515 51 51 GLU HA H 4.152 0.009 1 516 51 51 GLU HB2 H 2.167 0.003 1 517 51 51 GLU HB3 H 2.167 0.003 1 518 51 51 GLU HG2 H 2.337 0.019 2 519 51 51 GLU HG3 H 2.427 0.015 2 520 51 51 GLU CA C 59.451 0.039 1 521 51 51 GLU CB C 29.561 0.037 1 522 51 51 GLU CG C 37.110 0.035 1 523 51 51 GLU N N 120.357 0.044 1 524 52 52 LEU H H 8.651 0.010 1 525 52 52 LEU HA H 4.049 0.015 1 526 52 52 LEU HB2 H 1.212 0.010 2 527 52 52 LEU HB3 H 1.999 0.009 2 528 52 52 LEU HD1 H 0.862 0.012 2 529 52 52 LEU HD2 H 0.873 0.008 2 530 52 52 LEU HG H 1.806 0.010 1 531 52 52 LEU C C 178.500 0.000 1 532 52 52 LEU CA C 58.008 0.034 1 533 52 52 LEU CB C 42.131 0.044 1 534 52 52 LEU CD1 C 23.639 0.056 2 535 52 52 LEU CD2 C 26.736 0.036 2 536 52 52 LEU CG C 26.783 0.035 1 537 52 52 LEU N N 119.605 0.049 1 538 53 53 ILE H H 8.545 0.007 1 539 53 53 ILE HA H 3.508 0.012 1 540 53 53 ILE HB H 1.874 0.010 1 541 53 53 ILE HD1 H 0.801 0.008 1 542 53 53 ILE HG12 H 0.806 0.009 2 543 53 53 ILE HG13 H 1.889 0.007 2 544 53 53 ILE HG2 H 0.892 0.007 1 545 53 53 ILE C C 177.093 0.000 1 546 53 53 ILE CA C 66.058 0.028 1 547 53 53 ILE CB C 38.061 0.040 1 548 53 53 ILE CD1 C 13.628 0.041 1 549 53 53 ILE CG1 C 30.526 0.033 1 550 53 53 ILE CG2 C 16.465 0.059 1 551 53 53 ILE N N 118.982 0.046 1 552 54 54 ALA H H 7.357 0.010 1 553 54 54 ALA HA H 4.063 0.005 1 554 54 54 ALA HB H 1.504 0.015 1 555 54 54 ALA C C 180.368 0.000 1 556 54 54 ALA CA C 54.963 0.073 1 557 54 54 ALA CB C 17.926 0.054 1 558 54 54 ALA N N 119.142 0.028 1 559 55 55 LEU H H 7.717 0.010 1 560 55 55 LEU HA H 4.144 0.015 1 561 55 55 LEU HB2 H 1.752 0.007 1 562 55 55 LEU HB3 H 1.825 0.010 2 563 55 55 LEU HD1 H 0.855 0.011 2 564 55 55 LEU HD2 H 0.900 0.011 2 565 55 55 LEU C C 178.816 0.000 1 566 55 55 LEU CA C 57.781 0.055 1 567 55 55 LEU CB C 42.237 0.047 1 568 55 55 LEU CD1 C 23.452 0.000 2 569 55 55 LEU CD2 C 24.546 0.048 2 570 55 55 LEU N N 118.062 0.041 1 571 56 56 LEU H H 8.675 0.012 1 572 56 56 LEU HA H 4.031 0.010 1 573 56 56 LEU HB2 H 1.542 0.008 2 574 56 56 LEU HB3 H 1.906 0.013 2 575 56 56 LEU HD1 H 0.996 0.014 2 576 56 56 LEU HD2 H 0.716 0.010 2 577 56 56 LEU HG H 1.870 0.012 1 578 56 56 LEU C C 180.755 0.000 1 579 56 56 LEU CA C 58.111 0.067 1 580 56 56 LEU CB C 41.494 0.070 1 581 56 56 LEU CD1 C 26.340 0.038 2 582 56 56 LEU CD2 C 23.864 0.058 2 583 56 56 LEU CG C 27.753 0.045 1 584 56 56 LEU N N 118.376 0.032 1 585 57 57 ARG H H 8.335 0.008 1 586 57 57 ARG HA H 4.107 0.012 1 587 57 57 ARG HB2 H 1.956 0.016 1 588 57 57 ARG HB3 H 1.955 0.017 1 589 57 57 ARG HD2 H 3.181 0.006 1 590 57 57 ARG HD3 H 3.181 0.006 1 591 57 57 ARG HG2 H 1.764 0.000 1 592 57 57 ARG HG3 H 1.970 0.004 2 593 57 57 ARG C C 178.148 0.000 1 594 57 57 ARG CA C 59.094 0.050 1 595 57 57 ARG CB C 30.288 0.031 1 596 57 57 ARG CD C 43.584 0.021 1 597 57 57 ARG CG C 28.161 0.035 1 598 57 57 ARG N N 117.858 0.033 1 599 58 58 GLN H H 7.661 0.009 1 600 58 58 GLN HA H 4.323 0.006 1 601 58 58 GLN HB2 H 2.381 0.014 2 602 58 58 GLN HB3 H 2.550 0.012 2 603 58 58 GLN HE21 H 6.760 0.007 1 604 58 58 GLN HE22 H 7.184 0.010 1 605 58 58 GLN HG2 H 2.514 0.014 2 606 58 58 GLN HG3 H 2.673 0.010 2 607 58 58 GLN C C 176.214 0.000 1 608 58 58 GLN CA C 56.428 0.038 1 609 58 58 GLN CB C 29.077 0.031 1 610 58 58 GLN CG C 34.176 0.033 1 611 58 58 GLN N N 116.341 0.043 1 612 58 58 GLN NE2 N 108.822 0.030 1 613 59 59 LEU H H 7.631 0.004 1 614 59 59 LEU HA H 4.045 0.008 1 615 59 59 LEU HD1 H 0.937 0.016 1 616 59 59 LEU C C 176.906 0.000 1 617 59 59 LEU CA C 54.213 0.086 1 618 59 59 LEU CB C 41.280 0.041 1 619 59 59 LEU CD1 C 25.979 0.065 1 620 59 59 LEU N N 118.795 0.035 1 621 60 60 GLN H H 7.534 0.013 1 622 60 60 GLN HA H 4.700 0.011 1 623 60 60 GLN HB2 H 1.986 0.012 2 624 60 60 GLN HB3 H 2.163 0.012 2 625 60 60 GLN HE21 H 6.977 0.012 1 626 60 60 GLN HE22 H 7.577 0.006 1 627 60 60 GLN HG2 H 2.476 0.007 1 628 60 60 GLN HG3 H 2.476 0.007 1 629 60 60 GLN CA C 53.279 0.048 1 630 60 60 GLN CB C 29.218 0.042 1 631 60 60 GLN CG C 33.290 0.034 1 632 60 60 GLN N N 116.771 0.025 1 633 60 60 GLN NE2 N 111.087 0.030 1 634 61 61 PRO HD2 H 3.563 0.007 2 635 61 61 PRO HD3 H 3.573 0.016 2 636 61 61 PRO HG2 H 1.594 0.004 2 637 61 61 PRO HG3 H 1.840 0.005 2 638 61 61 PRO CD C 50.075 0.051 1 639 61 61 PRO CG C 26.914 0.001 1 640 62 62 SER H H 8.567 0.000 1 641 62 62 SER HA H 4.414 0.004 1 642 62 62 SER HB2 H 3.719 0.004 2 643 62 62 SER HB3 H 3.815 0.010 2 644 62 62 SER CA C 57.515 0.057 1 645 62 62 SER CB C 63.765 0.033 1 646 63 63 SER HA H 4.469 0.026 1 647 63 63 SER HB2 H 3.936 0.005 1 648 63 63 SER HB3 H 3.936 0.005 1 649 63 63 SER CA C 58.694 0.075 1 650 63 63 SER CB C 63.466 0.007 1 651 64 64 GLN H H 8.287 0.020 1 652 64 64 GLN HA H 4.406 0.008 1 653 64 64 GLN HB2 H 1.988 0.011 2 654 64 64 GLN HB3 H 2.184 0.012 2 655 64 64 GLN HE21 H 6.838 0.002 1 656 64 64 GLN HE22 H 7.498 0.002 1 657 64 64 GLN HG2 H 2.375 0.007 1 658 64 64 GLN HG3 H 2.375 0.007 1 659 64 64 GLN C C 176.355 0.000 1 660 64 64 GLN CA C 55.850 0.061 1 661 64 64 GLN CB C 29.308 0.044 1 662 64 64 GLN CG C 33.705 0.027 1 663 64 64 GLN N N 120.666 0.047 1 664 64 64 GLN NE2 N 111.747 0.032 1 665 65 65 GLY H H 8.277 0.014 1 666 65 65 GLY HA2 H 3.996 0.010 2 667 65 65 GLY HA3 H 4.074 0.000 2 668 65 65 GLY C C 174.438 0.000 1 669 65 65 GLY CA C 45.182 0.000 1 670 65 65 GLY N N 108.814 0.031 1 671 66 66 GLY H H 8.265 0.004 1 672 66 66 GLY HA2 H 3.973 0.014 2 673 66 66 GLY HA3 H 4.077 0.005 2 674 66 66 GLY C C 174.056 0.000 1 675 66 66 GLY CA C 45.131 0.048 1 676 66 66 GLY N N 107.825 0.037 1 677 67 67 SER H H 8.253 0.004 1 678 67 67 SER HA H 4.534 0.005 1 679 67 67 SER HB2 H 3.609 0.022 2 680 67 67 SER HB3 H 3.765 0.004 2 681 67 67 SER C C 174.132 0.000 1 682 67 67 SER CA C 57.922 0.050 1 683 67 67 SER CB C 64.084 0.037 1 684 67 67 SER N N 115.544 0.051 1 685 68 68 LEU H H 8.342 0.004 1 686 68 68 LEU HA H 4.390 0.021 1 687 68 68 LEU HB2 H 1.619 0.007 1 688 68 68 LEU HB3 H 1.619 0.007 1 689 68 68 LEU HD1 H 0.868 0.013 2 690 68 68 LEU HD2 H 0.898 0.005 2 691 68 68 LEU HG H 1.898 0.000 1 692 68 68 LEU C C 177.083 0.000 1 693 68 68 LEU CA C 55.077 0.022 1 694 68 68 LEU CB C 42.279 0.046 1 695 68 68 LEU CD1 C 23.613 0.030 2 696 68 68 LEU CD2 C 24.743 0.014 2 697 68 68 LEU CG C 27.137 0.022 1 698 68 68 LEU N N 123.250 0.041 1 699 69 69 LEU H H 8.172 0.006 1 700 69 69 LEU HA H 4.402 0.004 1 701 69 69 LEU HB2 H 1.574 0.032 1 702 69 69 LEU HB3 H 1.597 0.010 1 703 69 69 LEU HD1 H 0.847 0.016 2 704 69 69 LEU HD2 H 0.865 0.002 2 705 69 69 LEU HG H 1.601 0.000 1 706 69 69 LEU C C 176.310 0.000 1 707 69 69 LEU CA C 54.705 0.069 1 708 69 69 LEU CB C 42.239 0.037 1 709 69 69 LEU CD1 C 23.849 0.009 2 710 69 69 LEU CD2 C 24.820 0.006 2 711 69 69 LEU CG C 27.126 0.056 1 712 69 69 LEU N N 122.236 0.045 1 713 70 70 ALA H H 8.155 0.006 1 714 70 70 ALA HA H 4.608 0.005 1 715 70 70 ALA HB H 1.376 0.009 1 716 70 70 ALA CA C 50.200 0.035 1 717 70 70 ALA CB C 18.330 0.037 1 718 70 70 ALA N N 125.565 0.033 1 719 71 71 PRO HA H 4.475 0.009 1 720 71 71 PRO HB2 H 1.941 0.010 2 721 71 71 PRO HB3 H 2.293 0.007 2 722 71 71 PRO HD2 H 3.662 0.011 2 723 71 71 PRO HD3 H 3.721 0.030 2 724 71 71 PRO C C 176.832 0.000 1 725 71 71 PRO CA C 62.926 0.067 1 726 71 71 PRO CB C 31.828 0.068 1 727 71 71 PRO CD C 50.235 0.054 1 728 72 72 VAL H H 8.091 0.005 1 729 72 72 VAL HA H 4.114 0.005 1 730 72 72 VAL HB H 2.069 0.018 1 731 72 72 VAL HG1 H 0.974 0.010 2 732 72 72 VAL HG2 H 0.972 0.012 2 733 72 72 VAL C C 175.809 0.000 1 734 72 72 VAL CA C 61.931 0.042 1 735 72 72 VAL CB C 32.780 0.045 1 736 72 72 VAL CG1 C 20.689 0.049 2 737 72 72 VAL CG2 C 20.779 0.012 1 738 72 72 VAL N N 119.209 0.052 1 739 73 73 ALA H H 8.328 0.006 1 740 73 73 ALA HA H 4.390 0.006 1 741 73 73 ALA HB H 1.418 0.003 1 742 73 73 ALA C C 177.514 0.000 1 743 73 73 ALA CA C 52.105 0.045 1 744 73 73 ALA CB C 19.269 0.067 1 745 73 73 ALA N N 127.159 0.078 1 746 74 74 ARG H H 8.391 0.003 1 747 74 74 ARG HA H 4.394 0.006 1 748 74 74 ARG HB2 H 1.784 0.020 2 749 74 74 ARG HB3 H 1.925 0.007 2 750 74 74 ARG HD2 H 3.222 0.013 1 751 74 74 ARG HD3 H 3.222 0.013 1 752 74 74 ARG HG2 H 1.671 0.000 1 753 74 74 ARG HG3 H 1.671 0.000 1 754 74 74 ARG C C 175.100 0.000 1 755 74 74 ARG CA C 55.775 0.041 1 756 74 74 ARG CB C 31.071 0.072 1 757 74 74 ARG CD C 43.250 0.000 1 758 74 74 ARG N N 120.088 0.043 1 759 75 75 ASN H H 8.052 0.009 1 760 75 75 ASN HA H 4.528 0.011 1 761 75 75 ASN HB2 H 2.809 0.020 1 762 75 75 ASN HB3 H 2.809 0.020 1 763 75 75 ASN HD21 H 6.939 0.004 1 764 75 75 ASN HD22 H 7.614 0.003 1 765 75 75 ASN C C 176.356 0.000 1 766 75 75 ASN CA C 54.601 0.023 1 767 75 75 ASN CB C 40.780 0.021 1 768 75 75 ASN CG C 177.100 0.008 1 769 75 75 ASN N N 124.928 0.037 1 770 75 75 ASN ND2 N 112.400 0.032 1 771 76 76 GLY H H 8.191 0.014 1 772 76 76 GLY HA2 H 3.749 0.012 2 773 76 76 GLY HA3 H 3.939 0.000 1 774 76 76 GLY C C 173.445 0.000 1 775 76 76 GLY CA C 45.375 0.047 1 776 76 76 GLY N N 113.019 0.044 1 777 77 77 ARG H H 8.130 0.005 1 778 77 77 ARG HA H 4.552 0.004 1 779 77 77 ARG HB2 H 1.835 0.008 1 780 77 77 ARG HB3 H 1.835 0.008 1 781 77 77 ARG HD2 H 3.200 0.006 1 782 77 77 ARG HD3 H 3.200 0.006 1 783 77 77 ARG HG2 H 1.624 0.009 1 784 77 77 ARG HG3 H 1.624 0.009 1 785 77 77 ARG C C 175.109 0.000 1 786 77 77 ARG CA C 55.590 0.038 1 787 77 77 ARG CB C 31.213 0.046 1 788 77 77 ARG N N 120.343 0.040 1 789 78 78 LEU H H 8.057 0.004 1 790 78 78 LEU HA H 4.282 0.016 1 791 78 78 LEU HB2 H 1.600 0.009 1 792 78 78 LEU HB3 H 1.600 0.009 1 793 78 78 LEU HD1 H 0.885 0.012 1 794 78 78 LEU HD2 H 0.885 0.012 1 795 78 78 LEU CA C 56.439 0.057 1 796 78 78 LEU CB C 43.715 0.049 1 797 78 78 LEU CD1 C 23.634 0.037 2 798 78 78 LEU CD2 C 25.401 0.017 2 799 78 78 LEU CG C 27.416 0.000 1 800 78 78 LEU N N 128.622 0.037 1 stop_ save_