data_16856 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of acyl carrier protein from Borrelia burgdorferi, Seattle Structural Genomics Center for Infectious Disease (SSGCID) consortium ; _BMRB_accession_number 16856 _BMRB_flat_file_name bmr16856.str _Entry_type original _Submission_date 2010-04-12 _Accession_date 2010-04-12 _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 Barnwal 'Ravi Pratap' . . 2 Vittal Vinayak . . 3 Moody James . . 4 Varani Gabriele . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 496 "13C chemical shifts" 335 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-02 update author 'update entry title' 2010-04-20 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Structure of acyl carrier protein from Borrelia burgdorferi.' _Citation_status 'in preparation' _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 Barnwal 'Ravi Pratap' . . 2 Vittal Vinayak . . 3 Moody James . . 4 Varani Gabriele . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name acyl_carrier_protein _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $acyl_carrier_protein stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_acyl_carrier_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common acyl_carrier_protein _Molecular_mass 9642.646 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 84 _Mol_residue_sequence ; GPGSMDNDEIFSKVRSIISE QLDKKEDEITTDSRFVEDLN ADSLDIYELLYLLEEAFDDK IPENEANEFETVGDVVNFIK KRKG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 GLY 4 SER 5 MET 6 ASP 7 ASN 8 ASP 9 GLU 10 ILE 11 PHE 12 SER 13 LYS 14 VAL 15 ARG 16 SER 17 ILE 18 ILE 19 SER 20 GLU 21 GLN 22 LEU 23 ASP 24 LYS 25 LYS 26 GLU 27 ASP 28 GLU 29 ILE 30 THR 31 THR 32 ASP 33 SER 34 ARG 35 PHE 36 VAL 37 GLU 38 ASP 39 LEU 40 ASN 41 ALA 42 ASP 43 SER 44 LEU 45 ASP 46 ILE 47 TYR 48 GLU 49 LEU 50 LEU 51 TYR 52 LEU 53 LEU 54 GLU 55 GLU 56 ALA 57 PHE 58 ASP 59 ASP 60 LYS 61 ILE 62 PRO 63 GLU 64 ASN 65 GLU 66 ALA 67 ASN 68 GLU 69 PHE 70 GLU 71 THR 72 VAL 73 GLY 74 ASP 75 VAL 76 VAL 77 ASN 78 PHE 79 ILE 80 LYS 81 LYS 82 ARG 83 LYS 84 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2KWL "Solution Structure Of Acyl Carrier Protein From Borrelia Burgdorferi" 100.00 84 100.00 100.00 1.96e-50 GB AAC67041 "acyl carrier protein [Borrelia burgdorferi B31]" 95.24 80 100.00 100.00 9.53e-47 GB AAU07553 "acyl carrier protein [Borrelia bavariensis PBi]" 95.24 80 98.75 98.75 8.59e-46 GB ABH01977 "acyl carrier protein [Borrelia afzelii PKo]" 95.24 80 98.75 98.75 8.59e-46 GB ACK74653 "acyl carrier protein [Borrelia burgdorferi ZS7]" 95.24 80 100.00 100.00 9.53e-47 GB ADQ29392 "acyl carrier protein [Borrelia burgdorferi N40]" 95.24 80 100.00 100.00 9.53e-47 REF NP_212838 "acyl carrier protein [Borrelia burgdorferi B31]" 95.24 80 100.00 100.00 9.53e-47 REF WP_002557291 "acyl carrier protein [Borrelia burgdorferi]" 95.24 80 98.75 100.00 3.48e-46 REF WP_002656801 "MULTISPECIES: acyl carrier protein [Borrelia burgdorferi group]" 95.24 80 100.00 100.00 9.53e-47 REF WP_004789379 "MULTISPECIES: acyl carrier protein [Borrelia burgdorferi group]" 95.24 80 98.75 98.75 8.59e-46 REF WP_006068702 "acyl carrier protein [Borrelia valaisiana]" 95.24 80 97.50 98.75 5.23e-45 SP B7J0F1 "RecName: Full=Acyl carrier protein; Short=ACP" 95.24 80 100.00 100.00 9.53e-47 SP O51647 "RecName: Full=Acyl carrier protein; Short=ACP" 95.24 80 100.00 100.00 9.53e-47 SP Q0SMF1 "RecName: Full=Acyl carrier protein; Short=ACP" 95.24 80 98.75 98.75 8.59e-46 SP Q660G8 "RecName: Full=Acyl carrier protein; Short=ACP" 95.24 80 98.75 98.75 8.59e-46 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $acyl_carrier_protein 'Lyme disease spirochete' 139 Bacteria . Borrelia burgdorferi 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 $acyl_carrier_protein 'recombinant technology' . Borrelia burgdorferi . 'AVA vector' 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 $acyl_carrier_protein 1.1 mM '[U-95% 13C; U-95% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $acyl_carrier_protein 1.1 mM '[U-95% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $acyl_carrier_protein 1.1 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 $CYANA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HNHA' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 entity _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.940 0.005 . 2 1 1 GLY HA3 H 3.940 0.005 . 3 1 1 GLY CA C 43.300 0.015 . 4 2 2 PRO HA H 4.336 0.005 . 5 2 2 PRO HB2 H 2.210 0.005 . 6 2 2 PRO HB3 H 1.820 0.005 . 7 2 2 PRO HD2 H 3.850 0.005 . 8 2 2 PRO HD3 H 3.640 0.005 . 9 2 2 PRO HG2 H 1.930 0.005 . 10 2 2 PRO HG3 H 1.930 0.005 . 11 2 2 PRO C C 177.400 0.015 . 12 2 2 PRO CA C 63.500 0.015 . 13 2 2 PRO CB C 32.199 0.015 . 14 2 2 PRO CD C 51.008 0.066 . 15 2 2 PRO CG C 28.000 0.015 . 16 3 3 GLY H H 8.672 0.005 . 17 3 3 GLY HA2 H 3.960 0.005 . 18 3 3 GLY HA3 H 3.960 0.005 . 19 3 3 GLY C C 174.200 0.015 . 20 3 3 GLY CA C 45.200 0.015 . 21 3 3 GLY N N 110.458 0.015 . 22 4 4 SER H H 8.145 0.002 . 23 4 4 SER HA H 4.391 0.011 . 24 4 4 SER HB2 H 3.830 0.005 . 25 4 4 SER HB3 H 3.830 0.005 . 26 4 4 SER C C 174.700 0.015 . 27 4 4 SER CA C 58.445 0.060 . 28 4 4 SER CB C 63.706 0.035 . 29 4 4 SER N N 115.757 0.030 . 30 5 5 MET H H 8.480 0.002 . 31 5 5 MET HA H 4.482 0.004 . 32 5 5 MET HB2 H 2.030 0.005 . 33 5 5 MET HB3 H 1.900 0.005 . 34 5 5 MET HE H 1.860 0.005 . 35 5 5 MET HG2 H 2.520 0.005 . 36 5 5 MET HG3 H 2.460 0.005 . 37 5 5 MET C C 175.800 0.015 . 38 5 5 MET CA C 55.505 0.038 . 39 5 5 MET CB C 33.316 0.019 . 40 5 5 MET CE C 25.861 0.039 . 41 5 5 MET CG C 33.194 0.036 . 42 5 5 MET N N 122.171 0.062 . 43 6 6 ASP H H 8.355 0.002 . 44 6 6 ASP HA H 4.538 0.014 . 45 6 6 ASP HB2 H 2.670 0.005 . 46 6 6 ASP HB3 H 2.670 0.005 . 47 6 6 ASP C C 176.100 0.015 . 48 6 6 ASP CA C 54.201 0.112 . 49 6 6 ASP CB C 41.200 0.015 . 50 6 6 ASP N N 121.350 0.060 . 51 7 7 ASN H H 8.431 0.002 . 52 7 7 ASN HA H 4.458 0.011 . 53 7 7 ASN HB2 H 2.730 0.005 . 54 7 7 ASN HB3 H 2.730 0.005 . 55 7 7 ASN HD21 H 7.540 0.005 . 56 7 7 ASN HD22 H 6.860 0.005 . 57 7 7 ASN C C 175.600 0.015 . 58 7 7 ASN CA C 54.746 0.106 . 59 7 7 ASN CB C 38.900 0.015 . 60 7 7 ASN N N 118.400 0.033 . 61 7 7 ASN ND2 N 112.474 0.072 . 62 8 8 ASP H H 8.335 0.001 . 63 8 8 ASP HA H 4.647 0.002 . 64 8 8 ASP HB2 H 2.870 0.005 . 65 8 8 ASP HB3 H 2.670 0.005 . 66 8 8 ASP C C 177.200 0.015 . 67 8 8 ASP CA C 55.374 0.016 . 68 8 8 ASP CB C 41.345 0.047 . 69 8 8 ASP N N 120.828 0.044 . 70 9 9 GLU H H 8.594 0.001 . 71 9 9 GLU HA H 4.112 0.005 . 72 9 9 GLU HB2 H 2.110 0.005 . 73 9 9 GLU HB3 H 2.110 0.005 . 74 9 9 GLU HG2 H 2.360 0.005 . 75 9 9 GLU HG3 H 2.390 0.005 . 76 9 9 GLU C C 178.900 0.015 . 77 9 9 GLU CA C 59.385 0.015 . 78 9 9 GLU CB C 29.722 0.018 . 79 9 9 GLU CG C 36.574 0.015 . 80 9 9 GLU N N 124.334 0.009 . 81 10 10 ILE H H 8.201 0.001 . 82 10 10 ILE HA H 3.856 0.004 . 83 10 10 ILE HB H 1.924 0.002 . 84 10 10 ILE HD1 H 0.741 0.001 . 85 10 10 ILE HG12 H 1.110 0.005 . 86 10 10 ILE HG13 H 1.720 0.005 . 87 10 10 ILE HG2 H 0.756 0.001 . 88 10 10 ILE C C 177.800 0.015 . 89 10 10 ILE CA C 65.263 0.107 . 90 10 10 ILE CB C 37.129 0.090 . 91 10 10 ILE CD1 C 13.136 0.049 . 92 10 10 ILE CG1 C 29.644 0.015 . 93 10 10 ILE CG2 C 18.551 0.070 . 94 10 10 ILE N N 119.931 0.011 . 95 11 11 PHE H H 8.559 0.001 . 96 11 11 PHE HA H 4.041 0.005 . 97 11 11 PHE HB2 H 3.22 0.005 . 98 11 11 PHE HB3 H 2.99 0.005 . 99 11 11 PHE HD1 H 6.978 0.001 . 100 11 11 PHE HD2 H 6.978 0.001 . 101 11 11 PHE HE1 H 7.080 0.005 . 102 11 11 PHE HE2 H 7.080 0.005 . 103 11 11 PHE HZ H 7.250 0.005 . 104 11 11 PHE C C 176.200 0.015 . 105 11 11 PHE CA C 61.257 0.093 . 106 11 11 PHE CB C 38.358 0.106 . 107 11 11 PHE N N 119.134 0.063 . 108 12 12 SER H H 8.489 0.002 . 109 12 12 SER HA H 3.583 0.002 . 110 12 12 SER HB2 H 3.920 0.005 . 111 12 12 SER HB3 H 3.920 0.005 . 112 12 12 SER C C 176.800 0.015 . 113 12 12 SER CA C 62.053 0.055 . 114 12 12 SER CB C 62.600 0.015 . 115 12 12 SER N N 113.194 0.091 . 116 13 13 LYS H H 7.654 0.002 . 117 13 13 LYS HA H 4.130 0.005 . 118 13 13 LYS HB2 H 1.990 0.005 . 119 13 13 LYS HB3 H 1.990 0.005 . 120 13 13 LYS HG2 H 1.420 0.005 . 121 13 13 LYS HG3 H 1.250 0.005 . 122 13 13 LYS C C 178.500 0.015 . 123 13 13 LYS CA C 58.900 0.015 . 124 13 13 LYS CB C 32.252 0.079 . 125 13 13 LYS CG C 24.847 0.092 . 126 13 13 LYS N N 121.855 0.063 . 127 14 14 VAL H H 8.489 0.001 . 128 14 14 VAL HA H 3.420 0.009 . 129 14 14 VAL HB H 2.007 0.003 . 130 14 14 VAL HG1 H 0.820 0.005 . 131 14 14 VAL HG2 H 1.020 0.005 . 132 14 14 VAL C C 177.000 0.015 . 133 14 14 VAL CA C 67.207 0.084 . 134 14 14 VAL CB C 31.893 0.078 . 135 14 14 VAL CG1 C 21.000 0.015 . 136 14 14 VAL CG2 C 24.500 0.015 . 137 14 14 VAL N N 119.300 0.018 . 138 15 15 ARG H H 8.927 0.002 . 139 15 15 ARG HA H 3.479 0.005 . 140 15 15 ARG HB2 H 1.610 0.005 . 141 15 15 ARG HB3 H 0.810 0.005 . 142 15 15 ARG HD2 H 2.750 0.005 . 143 15 15 ARG HD3 H 2.750 0.005 . 144 15 15 ARG HE H 7.396 0.001 . 145 15 15 ARG HG2 H 1.310 0.005 . 146 15 15 ARG HG3 H 1.310 0.005 . 147 15 15 ARG C C 177.600 0.015 . 148 15 15 ARG CA C 60.309 0.104 . 149 15 15 ARG CB C 29.949 0.088 . 150 15 15 ARG CD C 43.583 0.040 . 151 15 15 ARG CG C 26.200 0.015 . 152 15 15 ARG N N 118.800 0.021 . 153 15 15 ARG NE N 107.426 0.062 . 154 16 16 SER H H 7.686 0.001 . 155 16 16 SER HA H 4.121 0.005 . 156 16 16 SER HB2 H 3.940 0.005 . 157 16 16 SER HB3 H 3.940 0.005 . 158 16 16 SER C C 176.500 0.015 . 159 16 16 SER CA C 62.549 0.036 . 160 16 16 SER CB C 63.000 0.015 . 161 16 16 SER N N 114.748 0.041 . 162 17 17 ILE H H 7.746 0.001 . 163 17 17 ILE HA H 3.759 0.005 . 164 17 17 ILE HB H 1.836 0.008 . 165 17 17 ILE HD1 H 0.651 0.001 . 166 17 17 ILE HG12 H 1.790 0.005 . 167 17 17 ILE HG13 H 1.040 0.005 . 168 17 17 ILE HG2 H 0.834 0.013 . 169 17 17 ILE C C 178.400 0.015 . 170 17 17 ILE CA C 65.322 0.092 . 171 17 17 ILE CB C 38.530 0.077 . 172 17 17 ILE CD1 C 14.376 0.074 . 173 17 17 ILE CG1 C 29.363 0.027 . 174 17 17 ILE CG2 C 18.091 0.091 . 175 17 17 ILE N N 122.821 0.012 . 176 18 18 ILE H H 8.331 0.002 . 177 18 18 ILE HA H 3.598 0.009 . 178 18 18 ILE HB H 1.737 0.014 . 179 18 18 ILE HD1 H 0.798 0.005 . 180 18 18 ILE HG12 H 2.030 0.005 . 181 18 18 ILE HG13 H 1.070 0.005 . 182 18 18 ILE HG2 H 0.830 0.005 . 183 18 18 ILE C C 177.000 0.015 . 184 18 18 ILE CA C 65.757 0.073 . 185 18 18 ILE CB C 38.184 0.080 . 186 18 18 ILE CD1 C 16.240 0.019 . 187 18 18 ILE CG1 C 29.716 0.078 . 188 18 18 ILE CG2 C 18.500 0.015 . 189 18 18 ILE N N 119.295 0.029 . 190 19 19 SER H H 8.370 0.001 . 191 19 19 SER HA H 4.040 0.005 . 192 19 19 SER HB2 H 3.930 0.005 . 193 19 19 SER HB3 H 3.880 0.005 . 194 19 19 SER C C 177.200 0.015 . 195 19 19 SER CA C 61.500 0.015 . 196 19 19 SER CB C 63.300 0.015 . 197 19 19 SER N N 113.778 0.019 . 198 20 20 GLU H H 7.641 0.003 . 199 20 20 GLU HA H 4.030 0.005 . 200 20 20 GLU HB2 H 2.130 0.005 . 201 20 20 GLU HB3 H 2.080 0.005 . 202 20 20 GLU HG2 H 2.260 0.005 . 203 20 20 GLU HG3 H 2.210 0.005 . 204 20 20 GLU C C 178.700 0.015 . 205 20 20 GLU CA C 58.900 0.015 . 206 20 20 GLU CB C 29.641 0.091 . 207 20 20 GLU CG C 32.848 0.035 . 208 20 20 GLU N N 118.495 0.030 . 209 21 21 GLN H H 8.275 0.002 . 210 21 21 GLN HA H 4.015 0.005 . 211 21 21 GLN HB2 H 2.090 0.005 . 212 21 21 GLN HB3 H 2.020 0.005 . 213 21 21 GLN HE21 H 7.640 0.005 . 214 21 21 GLN HE22 H 6.740 0.005 . 215 21 21 GLN HG2 H 2.260 0.005 . 216 21 21 GLN HG3 H 2.220 0.005 . 217 21 21 GLN C C 177.900 0.015 . 218 21 21 GLN CA C 58.242 0.072 . 219 21 21 GLN CB C 28.687 0.025 . 220 21 21 GLN CG C 32.112 0.086 . 221 21 21 GLN N N 119.047 0.066 . 222 21 21 GLN NE2 N 108.821 0.030 . 223 22 22 LEU H H 8.297 0.002 . 224 22 22 LEU HA H 4.454 0.006 . 225 22 22 LEU HB2 H 1.700 0.005 . 226 22 22 LEU HB3 H 1.560 0.005 . 227 22 22 LEU HD1 H 0.790 0.005 . 228 22 22 LEU HD2 H 0.870 0.005 . 229 22 22 LEU HG H 1.712 0.022 . 230 22 22 LEU C C 176.200 0.015 . 231 22 22 LEU CA C 53.723 0.003 . 232 22 22 LEU CB C 41.625 0.078 . 233 22 22 LEU CD1 C 22.300 0.015 . 234 22 22 LEU CD2 C 27.300 0.015 . 235 22 22 LEU CG C 26.891 0.015 . 236 22 22 LEU N N 113.670 0.050 . 237 23 23 ASP H H 7.633 0.001 . 238 23 23 ASP HA H 4.320 0.002 . 239 23 23 ASP HB2 H 3.120 0.005 . 240 23 23 ASP HB3 H 2.420 0.005 . 241 23 23 ASP C C 174.500 0.015 . 242 23 23 ASP CA C 54.952 0.017 . 243 23 23 ASP CB C 38.736 0.091 . 244 23 23 ASP N N 119.901 0.040 . 245 24 24 LYS H H 7.878 0.004 . 246 24 24 LYS HA H 4.659 0.005 . 247 24 24 LYS HB2 H 1.640 0.005 . 248 24 24 LYS HB3 H 1.340 0.005 . 249 24 24 LYS HE2 H 2.940 0.005 . 250 24 24 LYS HE3 H 2.940 0.005 . 251 24 24 LYS HG2 H 1.250 0.005 . 252 24 24 LYS HG3 H 1.250 0.005 . 253 24 24 LYS C C 175.600 0.015 . 254 24 24 LYS CA C 52.771 0.015 . 255 24 24 LYS CB C 35.946 0.074 . 256 24 24 LYS CE C 41.960 0.015 . 257 24 24 LYS CG C 25.000 0.015 . 258 24 24 LYS N N 117.793 0.078 . 259 25 25 LYS H H 8.827 0.002 . 260 25 25 LYS HA H 4.102 0.006 . 261 25 25 LYS HB2 H 1.860 0.005 . 262 25 25 LYS HB3 H 1.640 0.005 . 263 25 25 LYS HD2 H 1.650 0.005 . 264 25 25 LYS HD3 H 1.600 0.005 . 265 25 25 LYS HE2 H 2.960 0.005 . 266 25 25 LYS HE3 H 2.960 0.005 . 267 25 25 LYS HG2 H 1.510 0.005 . 268 25 25 LYS HG3 H 1.450 0.005 . 269 25 25 LYS C C 178.200 0.015 . 270 25 25 LYS CA C 56.619 0.093 . 271 25 25 LYS CB C 32.414 0.059 . 272 25 25 LYS CD C 28.440 0.117 . 273 25 25 LYS CE C 41.997 0.088 . 274 25 25 LYS CG C 25.242 0.018 . 275 25 25 LYS N N 124.687 0.023 . 276 26 26 GLU H H 8.832 0.001 . 277 26 26 GLU HA H 3.607 0.002 . 278 26 26 GLU HB2 H 1.930 0.005 . 279 26 26 GLU HB3 H 1.850 0.005 . 280 26 26 GLU HG2 H 2.380 0.005 . 281 26 26 GLU HG3 H 2.040 0.005 . 282 26 26 GLU C C 177.700 0.015 . 283 26 26 GLU CA C 61.091 0.033 . 284 26 26 GLU CB C 29.550 0.076 . 285 26 26 GLU CG C 37.279 0.183 . 286 26 26 GLU N N 123.133 0.043 . 287 27 27 ASP H H 8.075 0.139 . 288 27 27 ASP HA H 4.310 0.005 . 289 27 27 ASP HB2 H 2.580 0.005 . 290 27 27 ASP HB3 H 2.580 0.005 . 291 27 27 ASP C C 176.900 0.015 . 292 27 27 ASP CA C 55.300 0.015 . 293 27 27 ASP CB C 39.999 0.060 . 294 27 27 ASP N N 113.102 2.274 . 295 28 28 GLU H H 7.582 0.003 . 296 28 28 GLU HA H 4.209 0.004 . 297 28 28 GLU HB2 H 2.130 0.005 . 298 28 28 GLU HB3 H 2.030 0.005 . 299 28 28 GLU HG2 H 2.160 0.005 . 300 28 28 GLU HG3 H 2.220 0.005 . 301 28 28 GLU C C 175.200 0.015 . 302 28 28 GLU CA C 55.865 0.076 . 303 28 28 GLU CB C 30.249 0.043 . 304 28 28 GLU CG C 37.012 0.015 . 305 28 28 GLU N N 116.563 0.077 . 306 29 29 ILE H H 7.528 0.004 . 307 29 29 ILE HA H 4.117 0.002 . 308 29 29 ILE HB H 1.836 0.005 . 309 29 29 ILE HD1 H 0.650 0.005 . 310 29 29 ILE HG12 H 1.570 0.005 . 311 29 29 ILE HG13 H 0.730 0.005 . 312 29 29 ILE HG2 H 0.797 0.009 . 313 29 29 ILE C C 174.200 0.015 . 314 29 29 ILE CA C 60.954 0.068 . 315 29 29 ILE CB C 38.740 0.015 . 316 29 29 ILE CD1 C 14.500 0.015 . 317 29 29 ILE CG1 C 27.011 0.054 . 318 29 29 ILE CG2 C 18.403 0.088 . 319 29 29 ILE N N 120.858 0.067 . 320 30 30 THR H H 8.934 0.013 . 321 30 30 THR HA H 5.013 0.011 . 322 30 30 THR HB H 4.539 0.015 . 323 30 30 THR HG2 H 1.070 0.005 . 324 30 30 THR C C 176.000 0.015 . 325 30 30 THR CA C 59.309 0.083 . 326 30 30 THR CB C 72.377 0.072 . 327 30 30 THR CG2 C 20.755 0.063 . 328 30 30 THR N N 117.470 0.035 . 329 31 31 THR H H 8.659 0.001 . 330 31 31 THR HA H 3.578 0.005 . 331 31 31 THR HB H 3.968 0.015 . 332 31 31 THR HG2 H 0.750 0.005 . 333 31 31 THR C C 175.200 0.015 . 334 31 31 THR CA C 65.210 0.015 . 335 31 31 THR CB C 67.957 0.089 . 336 31 31 THR CG2 C 22.189 0.057 . 337 31 31 THR N N 111.466 0.113 . 338 32 32 ASP H H 7.685 0.002 . 339 32 32 ASP HA H 4.634 0.013 . 340 32 32 ASP HB2 H 2.720 0.005 . 341 32 32 ASP HB3 H 2.300 0.005 . 342 32 32 ASP C C 176.000 0.015 . 343 32 32 ASP CA C 54.324 0.138 . 344 32 32 ASP CB C 41.698 0.059 . 345 32 32 ASP N N 117.536 0.029 . 346 33 33 SER H H 7.594 0.004 . 347 33 33 SER HA H 4.120 0.005 . 348 33 33 SER HB2 H 3.920 0.005 . 349 33 33 SER HB3 H 3.890 0.005 . 350 33 33 SER C C 173.000 0.015 . 351 33 33 SER CA C 61.100 0.015 . 352 33 33 SER CB C 62.900 0.015 . 353 33 33 SER N N 117.992 0.039 . 354 34 34 ARG H H 10.535 0.002 . 355 34 34 ARG HA H 4.650 0.005 . 356 34 34 ARG HB2 H 2.270 0.005 . 357 34 34 ARG HB3 H 1.800 0.005 . 358 34 34 ARG HD2 H 3.180 0.005 . 359 34 34 ARG HD3 H 3.180 0.005 . 360 34 34 ARG HE H 7.548 0.001 . 361 34 34 ARG HG2 H 1.900 0.005 . 362 34 34 ARG HG3 H 1.640 0.005 . 363 34 34 ARG C C 178.400 0.015 . 364 34 34 ARG CA C 54.900 0.015 . 365 34 34 ARG CB C 30.702 0.015 . 366 34 34 ARG CD C 42.943 0.077 . 367 34 34 ARG CG C 26.994 0.093 . 368 34 34 ARG N N 126.694 0.017 . 369 34 34 ARG NE N 108.636 0.027 . 370 35 35 PHE H H 7.887 0.001 . 371 35 35 PHE HA H 3.914 0.008 . 372 35 35 PHE HB2 H 2.970 0.005 . 373 35 35 PHE HB3 H 2.960 0.005 . 374 35 35 PHE HD1 H 6.790 0.005 . 375 35 35 PHE HD2 H 6.790 0.005 . 376 35 35 PHE HE1 H 6.880 0.005 . 377 35 35 PHE HE2 H 6.880 0.005 . 378 35 35 PHE HZ H 6.935 0.005 . 379 35 35 PHE C C 175.600 0.015 . 380 35 35 PHE CA C 63.288 0.101 . 381 35 35 PHE CB C 38.673 0.038 . 382 35 35 PHE N N 123.222 0.071 . 383 36 36 VAL H H 8.766 0.001 . 384 36 36 VAL HA H 4.021 0.002 . 385 36 36 VAL HB H 2.079 0.001 . 386 36 36 VAL HG1 H 1.060 0.005 . 387 36 36 VAL HG2 H 0.850 0.005 . 388 36 36 VAL C C 179.700 0.015 . 389 36 36 VAL CA C 66.187 0.069 . 390 36 36 VAL CB C 31.166 0.029 . 391 36 36 VAL CG1 C 21.500 0.015 . 392 36 36 VAL CG2 C 20.300 0.015 . 393 36 36 VAL N N 117.274 0.080 . 394 37 37 GLU H H 9.110 0.001 . 395 37 37 GLU HA H 3.862 0.003 . 396 37 37 GLU HB2 H 1.870 0.005 . 397 37 37 GLU HB3 H 1.780 0.005 . 398 37 37 GLU HG2 H 2.550 0.005 . 399 37 37 GLU HG3 H 2.260 0.005 . 400 37 37 GLU C C 177.500 0.015 . 401 37 37 GLU CA C 62.030 0.107 . 402 37 37 GLU CB C 29.400 0.015 . 403 37 37 GLU CG C 38.046 0.063 . 404 37 37 GLU N N 116.717 0.016 . 405 38 38 ASP H H 7.558 0.003 . 406 38 38 ASP HA H 5.038 0.005 . 407 38 38 ASP HB2 H 3.090 0.005 . 408 38 38 ASP HB3 H 2.850 0.005 . 409 38 38 ASP C C 177.000 0.015 . 410 38 38 ASP CA C 56.023 0.015 . 411 38 38 ASP CB C 41.712 0.060 . 412 38 38 ASP N N 112.018 0.041 . 413 39 39 LEU H H 7.435 0.003 . 414 39 39 LEU HA H 4.310 0.005 . 415 39 39 LEU HB2 H 2.260 0.005 . 416 39 39 LEU HB3 H 1.470 0.005 . 417 39 39 LEU HD1 H 0.460 0.005 . 418 39 39 LEU HD2 H 0.660 0.005 . 419 39 39 LEU HG H 1.300 0.005 . 420 39 39 LEU C C 175.200 0.015 . 421 39 39 LEU CA C 54.400 0.015 . 422 39 39 LEU CB C 40.830 0.056 . 423 39 39 LEU CD1 C 23.500 0.015 . 424 39 39 LEU CD2 C 26.300 0.015 . 425 39 39 LEU CG C 26.500 0.015 . 426 39 39 LEU N N 115.651 0.064 . 427 40 40 ASN H H 7.398 0.003 . 428 40 40 ASN HA H 4.540 0.005 . 429 40 40 ASN HB2 H 3.070 0.005 . 430 40 40 ASN HB3 H 2.700 0.005 . 431 40 40 ASN HD21 H 7.460 0.005 . 432 40 40 ASN HD22 H 6.720 0.005 . 433 40 40 ASN C C 173.800 0.015 . 434 40 40 ASN CA C 53.937 0.015 . 435 40 40 ASN CB C 37.500 0.015 . 436 40 40 ASN N N 114.905 0.075 . 437 40 40 ASN ND2 N 111.348 0.038 . 438 41 41 ALA H H 8.577 0.002 . 439 41 41 ALA HA H 4.700 0.005 . 440 41 41 ALA HB H 1.281 0.005 . 441 41 41 ALA C C 177.200 0.015 . 442 41 41 ALA CA C 51.100 0.015 . 443 41 41 ALA CB C 20.378 0.080 . 444 41 41 ALA N N 121.214 0.079 . 445 42 42 ASP H H 9.217 0.002 . 446 42 42 ASP HA H 4.820 0.005 . 447 42 42 ASP HB2 H 3.020 0.005 . 448 42 42 ASP HB3 H 2.670 0.005 . 449 42 42 ASP C C 177.100 0.015 . 450 42 42 ASP CA C 52.100 0.015 . 451 42 42 ASP CB C 42.572 0.070 . 452 42 42 ASP N N 123.288 0.030 . 453 43 43 SER H H 8.285 0.003 . 454 43 43 SER HA H 3.910 0.005 . 455 43 43 SER HB2 H 3.790 0.005 . 456 43 43 SER HB3 H 3.750 0.005 . 457 43 43 SER C C 176.200 0.015 . 458 43 43 SER CA C 62.000 0.015 . 459 43 43 SER CB C 62.494 0.007 . 460 43 43 SER N N 113.813 0.095 . 461 44 44 LEU H H 7.843 0.003 . 462 44 44 LEU HA H 4.159 0.003 . 463 44 44 LEU HB2 H 1.770 0.005 . 464 44 44 LEU HB3 H 1.630 0.005 . 465 44 44 LEU HD1 H 0.820 0.005 . 466 44 44 LEU HD2 H 0.940 0.005 . 467 44 44 LEU HG H 1.630 0.005 . 468 44 44 LEU C C 179.500 0.015 . 469 44 44 LEU CA C 57.652 0.015 . 470 44 44 LEU CB C 40.750 0.062 . 471 44 44 LEU CD1 C 23.500 0.015 . 472 44 44 LEU CD2 C 24.300 0.015 . 473 44 44 LEU CG C 26.500 0.015 . 474 44 44 LEU N N 122.324 0.025 . 475 45 45 ASP H H 7.944 0.004 . 476 45 45 ASP HA H 4.349 0.002 . 477 45 45 ASP HB2 H 3.000 0.005 . 478 45 45 ASP HB3 H 2.480 0.005 . 479 45 45 ASP C C 179.000 0.015 . 480 45 45 ASP CA C 57.304 0.015 . 481 45 45 ASP CB C 41.100 0.015 . 482 45 45 ASP N N 120.025 0.075 . 483 46 46 ILE H H 7.852 0.001 . 484 46 46 ILE HA H 3.373 0.015 . 485 46 46 ILE HB H 1.740 0.005 . 486 46 46 ILE HD1 H 0.264 0.008 . 487 46 46 ILE HG12 H 1.250 0.005 . 488 46 46 ILE HG13 H 0.570 0.005 . 489 46 46 ILE HG2 H 0.518 0.009 . 490 46 46 ILE C C 177.000 0.015 . 491 46 46 ILE CA C 64.084 0.073 . 492 46 46 ILE CB C 36.610 0.097 . 493 46 46 ILE CD1 C 11.074 0.029 . 494 46 46 ILE CG1 C 28.096 0.081 . 495 46 46 ILE CG2 C 16.867 0.079 . 496 46 46 ILE N N 120.092 0.096 . 497 47 47 TYR H H 7.844 0.002 . 498 47 47 TYR HA H 4.050 0.005 . 499 47 47 TYR HB2 H 3.130 0.005 . 500 47 47 TYR HB3 H 3.060 0.005 . 501 47 47 TYR HD1 H 6.720 0.005 . 502 47 47 TYR HD2 H 6.720 0.005 . 503 47 47 TYR HE1 H 7.060 0.005 . 504 47 47 TYR HE2 H 7.060 0.005 . 505 47 47 TYR C C 178.600 0.015 . 506 47 47 TYR CA C 61.500 0.015 . 507 47 47 TYR CB C 36.785 0.015 . 508 47 47 TYR N N 119.475 0.128 . 509 48 48 GLU H H 7.975 0.005 . 510 48 48 GLU HA H 4.100 0.005 . 511 48 48 GLU HB2 H 2.120 0.005 . 512 48 48 GLU HB3 H 2.060 0.005 . 513 48 48 GLU HG2 H 2.470 0.005 . 514 48 48 GLU HG3 H 2.340 0.005 . 515 48 48 GLU C C 178.800 0.015 . 516 48 48 GLU CA C 59.195 0.015 . 517 48 48 GLU CB C 29.151 0.015 . 518 48 48 GLU CG C 36.162 0.114 . 519 48 48 GLU N N 124.334 0.015 . 520 49 49 LEU H H 8.106 0.005 . 521 49 49 LEU HA H 4.020 0.005 . 522 49 49 LEU HB2 H 1.860 0.005 . 523 49 49 LEU HB3 H 1.860 0.005 . 524 49 49 LEU HG H 2.036 0.005 . 525 49 49 LEU C C 178.400 0.015 . 526 49 49 LEU CA C 57.700 0.015 . 527 49 49 LEU CB C 41.114 0.012 . 528 49 49 LEU CG C 27.152 0.015 . 529 49 49 LEU N N 120.201 0.031 . 530 50 50 LEU H H 8.279 0.001 . 531 50 50 LEU HA H 3.842 0.004 . 532 50 50 LEU HB2 H 1.850 0.005 . 533 50 50 LEU HB3 H 1.410 0.005 . 534 50 50 LEU HD1 H 0.720 0.005 . 535 50 50 LEU HD2 H 0.680 0.005 . 536 50 50 LEU HG H 2.006 0.014 . 537 50 50 LEU C C 179.300 0.015 . 538 50 50 LEU CA C 58.613 0.105 . 539 50 50 LEU CB C 40.311 0.084 . 540 50 50 LEU CD1 C 25.800 0.015 . 541 50 50 LEU CD2 C 22.000 0.015 . 542 50 50 LEU CG C 27.168 0.100 . 543 50 50 LEU N N 117.814 0.090 . 544 51 51 TYR H H 7.514 0.002 . 545 51 51 TYR HA H 4.381 0.005 . 546 51 51 TYR HB2 H 3.150 0.005 . 547 51 51 TYR HB3 H 3.070 0.005 . 548 51 51 TYR HD1 H 6.760 0.005 . 549 51 51 TYR HD2 H 6.760 0.005 . 550 51 51 TYR HE1 H 7.140 0.005 . 551 51 51 TYR HE2 H 7.140 0.005 . 552 51 51 TYR C C 178.600 0.015 . 553 51 51 TYR CA C 60.983 0.015 . 554 51 51 TYR CB C 37.476 0.078 . 555 51 51 TYR N N 118.727 0.054 . 556 52 52 LEU H H 7.860 0.005 . 557 52 52 LEU HA H 4.010 0.005 . 558 52 52 LEU HB2 H 2.070 0.005 . 559 52 52 LEU HB3 H 1.360 0.005 . 560 52 52 LEU HD1 H 0.870 0.005 . 561 52 52 LEU HD2 H 0.900 0.005 . 562 52 52 LEU HG H 1.904 0.008 . 563 52 52 LEU C C 181.300 0.015 . 564 52 52 LEU CA C 57.600 0.015 . 565 52 52 LEU CB C 41.971 0.032 . 566 52 52 LEU CD1 C 22.500 0.015 . 567 52 52 LEU CD2 C 25.500 0.015 . 568 52 52 LEU CG C 27.317 0.013 . 569 52 52 LEU N N 120.200 0.015 . 570 53 53 LEU H H 7.845 0.005 . 571 53 53 LEU HA H 4.168 0.022 . 572 53 53 LEU HB2 H 2.200 0.005 . 573 53 53 LEU HB3 H 1.360 0.005 . 574 53 53 LEU HD1 H 0.950 0.005 . 575 53 53 LEU HD2 H 0.780 0.005 . 576 53 53 LEU HG H 2.063 0.002 . 577 53 53 LEU C C 178.800 0.015 . 578 53 53 LEU CA C 57.943 0.015 . 579 53 53 LEU CB C 41.906 0.047 . 580 53 53 LEU CD1 C 26.800 0.015 . 581 53 53 LEU CD2 C 24.300 0.015 . 582 53 53 LEU CG C 26.439 0.029 . 583 53 53 LEU N N 120.577 0.085 . 584 54 54 GLU H H 8.411 0.001 . 585 54 54 GLU HA H 3.963 0.001 . 586 54 54 GLU HB2 H 2.300 0.005 . 587 54 54 GLU HB3 H 2.300 0.005 . 588 54 54 GLU HG2 H 2.630 0.005 . 589 54 54 GLU HG3 H 2.210 0.005 . 590 54 54 GLU C C 179.500 0.015 . 591 54 54 GLU CA C 59.942 0.087 . 592 54 54 GLU CB C 29.435 0.104 . 593 54 54 GLU CG C 36.990 0.099 . 594 54 54 GLU N N 121.797 0.031 . 595 55 55 GLU H H 7.541 0.001 . 596 55 55 GLU HA H 4.010 0.005 . 597 55 55 GLU HB2 H 1.950 0.005 . 598 55 55 GLU HB3 H 1.950 0.005 . 599 55 55 GLU HG2 H 2.150 0.005 . 600 55 55 GLU HG3 H 2.030 0.005 . 601 55 55 GLU C C 178.700 0.015 . 602 55 55 GLU CA C 58.500 0.015 . 603 55 55 GLU CB C 29.800 0.015 . 604 55 55 GLU CG C 35.884 0.015 . 605 55 55 GLU N N 117.157 0.018 . 606 56 56 ALA H H 7.821 0.003 . 607 56 56 ALA HA H 3.948 0.003 . 608 56 56 ALA HB H 1.025 0.005 . 609 56 56 ALA C C 179.100 0.015 . 610 56 56 ALA CA C 54.347 0.049 . 611 56 56 ALA CB C 19.382 0.085 . 612 56 56 ALA N N 120.038 0.102 . 613 57 57 PHE H H 8.048 0.003 . 614 57 57 PHE HA H 4.594 0.003 . 615 57 57 PHE HB2 H 3.320 0.005 . 616 57 57 PHE HB3 H 2.740 0.005 . 617 57 57 PHE HD1 H 7.140 0.005 . 618 57 57 PHE HD2 H 7.140 0.005 . 619 57 57 PHE HE1 H 7.250 0.005 . 620 57 57 PHE HE2 H 7.250 0.005 . 621 57 57 PHE HZ H 7.430 0.005 . 622 57 57 PHE C C 174.300 0.015 . 623 57 57 PHE CA C 57.844 0.071 . 624 57 57 PHE CB C 38.740 0.037 . 625 57 57 PHE N N 112.274 0.024 . 626 58 58 ASP H H 7.764 0.003 . 627 58 58 ASP HA H 4.350 0.005 . 628 58 58 ASP HB2 H 2.970 0.005 . 629 58 58 ASP HB3 H 2.490 0.005 . 630 58 58 ASP C C 174.300 0.015 . 631 58 58 ASP CA C 55.300 0.015 . 632 58 58 ASP CB C 39.461 0.106 . 633 58 58 ASP N N 120.531 0.026 . 634 59 59 ASP H H 7.956 0.001 . 635 59 59 ASP HA H 4.840 0.005 . 636 59 59 ASP HB2 H 2.380 0.005 . 637 59 59 ASP HB3 H 2.380 0.005 . 638 59 59 ASP C C 174.600 0.015 . 639 59 59 ASP CA C 53.000 0.015 . 640 59 59 ASP CB C 44.450 0.030 . 641 59 59 ASP N N 117.708 0.022 . 642 60 60 LYS H H 8.685 0.001 . 643 60 60 LYS HA H 4.407 0.005 . 644 60 60 LYS HB2 H 1.650 0.005 . 645 60 60 LYS HB3 H 1.650 0.005 . 646 60 60 LYS HE2 H 2.920 0.005 . 647 60 60 LYS HE3 H 2.920 0.005 . 648 60 60 LYS HG2 H 1.290 0.005 . 649 60 60 LYS HG3 H 1.290 0.005 . 650 60 60 LYS C C 176.100 0.015 . 651 60 60 LYS CA C 54.640 0.062 . 652 60 60 LYS CB C 33.474 0.067 . 653 60 60 LYS CG C 24.480 0.089 . 654 60 60 LYS N N 121.706 0.032 . 655 61 61 ILE H H 9.707 0.002 . 656 61 61 ILE HA H 4.322 0.003 . 657 61 61 ILE HB H 1.761 0.005 . 658 61 61 ILE HD1 H 0.852 0.008 . 659 61 61 ILE HG12 H 1.020 0.005 . 660 61 61 ILE HG13 H 1.700 0.005 . 661 61 61 ILE HG2 H 0.510 0.005 . 662 61 61 ILE CA C 58.872 0.003 . 663 61 61 ILE CB C 38.601 0.008 . 664 61 61 ILE CD1 C 13.679 0.066 . 665 61 61 ILE CG1 C 27.530 0.060 . 666 61 61 ILE CG2 C 17.300 0.015 . 667 61 61 ILE N N 128.039 0.022 . 668 62 62 PRO HA H 4.341 0.014 . 669 62 62 PRO HB2 H 2.390 0.005 . 670 62 62 PRO HB3 H 1.940 0.005 . 671 62 62 PRO HD2 H 3.440 0.005 . 672 62 62 PRO HD3 H 4.130 0.005 . 673 62 62 PRO HG2 H 2.130 0.005 . 674 62 62 PRO HG3 H 2.010 0.005 . 675 62 62 PRO C C 177.600 0.015 . 676 62 62 PRO CA C 62.795 0.049 . 677 62 62 PRO CB C 32.666 0.050 . 678 62 62 PRO CD C 51.413 0.040 . 679 62 62 PRO CG C 27.898 0.054 . 680 63 63 GLU H H 8.846 0.002 . 681 63 63 GLU HA H 3.715 0.005 . 682 63 63 GLU HB2 H 1.950 0.005 . 683 63 63 GLU HB3 H 1.890 0.005 . 684 63 63 GLU HG2 H 1.830 0.005 . 685 63 63 GLU HG3 H 1.770 0.005 . 686 63 63 GLU C C 177.400 0.015 . 687 63 63 GLU CA C 59.571 0.015 . 688 63 63 GLU CB C 29.623 0.054 . 689 63 63 GLU CG C 32.574 0.022 . 690 63 63 GLU N N 124.109 0.035 . 691 64 64 ASN H H 8.477 0.005 . 692 64 64 ASN HA H 4.288 0.005 . 693 64 64 ASN HB2 H 2.710 0.005 . 694 64 64 ASN HB3 H 2.690 0.005 . 695 64 64 ASN HD21 H 7.610 0.005 . 696 64 64 ASN HD22 H 6.870 0.005 . 697 64 64 ASN C C 176.900 0.015 . 698 64 64 ASN CA C 55.457 0.015 . 699 64 64 ASN CB C 37.131 0.015 . 700 64 64 ASN N N 114.241 0.020 . 701 64 64 ASN ND2 N 113.761 0.075 . 702 65 65 GLU H H 7.200 0.002 . 703 65 65 GLU HA H 3.981 0.012 . 704 65 65 GLU HB2 H 1.610 0.005 . 705 65 65 GLU HB3 H 1.420 0.005 . 706 65 65 GLU HG2 H 2.130 0.005 . 707 65 65 GLU HG3 H 2.130 0.005 . 708 65 65 GLU C C 177.600 0.015 . 709 65 65 GLU CA C 57.404 0.025 . 710 65 65 GLU CB C 28.634 0.015 . 711 65 65 GLU CG C 35.962 0.036 . 712 65 65 GLU N N 118.487 0.038 . 713 66 66 ALA H H 7.462 0.002 . 714 66 66 ALA HA H 2.576 0.009 . 715 66 66 ALA HB H 0.972 0.001 . 716 66 66 ALA C C 178.300 0.015 . 717 66 66 ALA CA C 53.017 0.045 . 718 66 66 ALA CB C 18.504 0.059 . 719 66 66 ALA N N 120.976 0.034 . 720 67 67 ASN H H 7.563 0.001 . 721 67 67 ASN HA H 4.300 0.005 . 722 67 67 ASN HB2 H 2.660 0.005 . 723 67 67 ASN HB3 H 2.640 0.005 . 724 67 67 ASN HD21 H 7.490 0.005 . 725 67 67 ASN HD22 H 6.870 0.005 . 726 67 67 ASN C C 175.500 0.015 . 727 67 67 ASN CA C 54.400 0.015 . 728 67 67 ASN CB C 38.392 0.015 . 729 67 67 ASN N N 114.119 0.020 . 730 67 67 ASN ND2 N 112.360 0.116 . 731 68 68 GLU H H 7.104 0.003 . 732 68 68 GLU HA H 4.320 0.005 . 733 68 68 GLU HB2 H 2.190 0.005 . 734 68 68 GLU HB3 H 1.770 0.005 . 735 68 68 GLU HG2 H 2.260 0.005 . 736 68 68 GLU HG3 H 2.070 0.005 . 737 68 68 GLU C C 177.000 0.015 . 738 68 68 GLU CA C 55.400 0.015 . 739 68 68 GLU CB C 29.784 0.059 . 740 68 68 GLU CG C 35.760 0.080 . 741 68 68 GLU N N 115.551 0.010 . 742 69 69 PHE H H 7.279 0.001 . 743 69 69 PHE HA H 4.812 0.005 . 744 69 69 PHE HB2 H 3.000 0.005 . 745 69 69 PHE HB3 H 3.160 0.005 . 746 69 69 PHE HD1 H 6.138 0.005 . 747 69 69 PHE HD2 H 6.138 0.005 . 748 69 69 PHE HE1 H 6.880 0.005 . 749 69 69 PHE HE2 H 6.880 0.005 . 750 69 69 PHE HZ H 6.927 0.006 . 751 69 69 PHE C C 175.300 0.015 . 752 69 69 PHE CA C 55.393 0.015 . 753 69 69 PHE CB C 37.522 0.027 . 754 69 69 PHE N N 118.859 0.015 . 755 70 70 GLU H H 9.771 0.002 . 756 70 70 GLU HA H 4.708 0.005 . 757 70 70 GLU HB2 H 2.230 0.005 . 758 70 70 GLU HB3 H 2.230 0.005 . 759 70 70 GLU HG2 H 2.450 0.005 . 760 70 70 GLU HG3 H 2.330 0.005 . 761 70 70 GLU C C 178.200 0.015 . 762 70 70 GLU CA C 57.811 0.015 . 763 70 70 GLU CB C 32.800 0.015 . 764 70 70 GLU CG C 36.682 0.084 . 765 70 70 GLU N N 123.462 0.014 . 766 71 71 THR H H 8.651 0.003 . 767 71 71 THR HA H 5.202 0.010 . 768 71 71 THR HB H 4.303 0.002 . 769 71 71 THR HG2 H 1.064 0.012 . 770 71 71 THR C C 175.500 0.015 . 771 71 71 THR CA C 58.368 0.071 . 772 71 71 THR CB C 73.559 0.015 . 773 71 71 THR CG2 C 21.893 0.075 . 774 71 71 THR N N 111.192 0.109 . 775 72 72 VAL H H 7.889 0.001 . 776 72 72 VAL HA H 3.237 0.009 . 777 72 72 VAL HB H 2.288 0.002 . 778 72 72 VAL HG1 H 0.600 0.005 . 779 72 72 VAL HG2 H 0.690 0.005 . 780 72 72 VAL C C 178.400 0.015 . 781 72 72 VAL CA C 66.779 0.080 . 782 72 72 VAL CB C 31.342 0.056 . 783 72 72 VAL CG1 C 21.500 0.015 . 784 72 72 VAL CG2 C 23.800 0.015 . 785 72 72 VAL N N 119.910 0.087 . 786 73 73 GLY H H 8.882 0.001 . 787 73 73 GLY HA2 H 3.550 0.005 . 788 73 73 GLY HA3 H 3.990 0.005 . 789 73 73 GLY C C 174.900 0.015 . 790 73 73 GLY CA C 47.221 0.062 . 791 73 73 GLY N N 108.321 0.014 . 792 74 74 ASP H H 7.920 0.001 . 793 74 74 ASP HA H 4.466 0.005 . 794 74 74 ASP HB2 H 3.200 0.005 . 795 74 74 ASP HB3 H 2.940 0.005 . 796 74 74 ASP C C 179.200 0.015 . 797 74 74 ASP CA C 57.739 0.015 . 798 74 74 ASP CB C 41.129 0.048 . 799 74 74 ASP N N 121.539 0.056 . 800 75 75 VAL H H 7.144 0.001 . 801 75 75 VAL HA H 2.838 0.013 . 802 75 75 VAL HB H 2.202 0.007 . 803 75 75 VAL HG1 H 0.690 0.005 . 804 75 75 VAL HG2 H 0.590 0.005 . 805 75 75 VAL C C 177.100 0.015 . 806 75 75 VAL CA C 65.610 0.073 . 807 75 75 VAL CB C 31.075 0.093 . 808 75 75 VAL CG1 C 22.200 0.015 . 809 75 75 VAL CG2 C 22.200 0.015 . 810 75 75 VAL N N 120.122 0.067 . 811 76 76 VAL H H 7.794 0.003 . 812 76 76 VAL HA H 3.198 0.001 . 813 76 76 VAL HB H 2.206 0.003 . 814 76 76 VAL HG1 H 0.890 0.005 . 815 76 76 VAL HG2 H 1.060 0.005 . 816 76 76 VAL C C 177.200 0.015 . 817 76 76 VAL CA C 66.845 0.090 . 818 76 76 VAL CB C 31.487 0.013 . 819 76 76 VAL CG1 C 21.000 0.015 . 820 76 76 VAL CG2 C 23.500 0.015 . 821 76 76 VAL N N 119.502 0.051 . 822 77 77 ASN H H 8.664 0.001 . 823 77 77 ASN HA H 4.320 0.005 . 824 77 77 ASN HB2 H 2.830 0.005 . 825 77 77 ASN HB3 H 2.740 0.005 . 826 77 77 ASN HD21 H 7.710 0.005 . 827 77 77 ASN HD22 H 6.770 0.005 . 828 77 77 ASN C C 177.400 0.015 . 829 77 77 ASN CA C 55.800 0.015 . 830 77 77 ASN CB C 37.858 0.082 . 831 77 77 ASN N N 116.285 0.025 . 832 77 77 ASN ND2 N 112.600 0.015 . 833 78 78 PHE H H 7.638 0.002 . 834 78 78 PHE HA H 4.121 0.015 . 835 78 78 PHE HB2 H 3.400 0.005 . 836 78 78 PHE HB3 H 3.260 0.005 . 837 78 78 PHE HD1 H 7.230 0.005 . 838 78 78 PHE HD2 H 7.230 0.005 . 839 78 78 PHE HE1 H 7.282 0.001 . 840 78 78 PHE HE2 H 7.282 0.001 . 841 78 78 PHE HZ H 7.310 0.005 . 842 78 78 PHE C C 177.000 0.015 . 843 78 78 PHE CA C 61.684 0.015 . 844 78 78 PHE CB C 39.740 0.082 . 845 78 78 PHE N N 121.517 0.043 . 846 79 79 ILE H H 7.969 0.001 . 847 79 79 ILE HA H 3.326 0.010 . 848 79 79 ILE HB H 1.596 0.001 . 849 79 79 ILE HD1 H 0.317 0.011 . 850 79 79 ILE HG12 H 1.110 0.005 . 851 79 79 ILE HG13 H 1.410 0.005 . 852 79 79 ILE HG2 H 0.102 0.005 . 853 79 79 ILE C C 178.400 0.015 . 854 79 79 ILE CA C 63.658 0.093 . 855 79 79 ILE CB C 36.914 0.044 . 856 79 79 ILE CD1 C 12.213 0.023 . 857 79 79 ILE CG1 C 29.098 0.062 . 858 79 79 ILE CG2 C 16.862 0.045 . 859 79 79 ILE N N 119.560 0.093 . 860 80 80 LYS H H 8.462 0.002 . 861 80 80 LYS HA H 3.720 0.005 . 862 80 80 LYS HB2 H 1.840 0.005 . 863 80 80 LYS HB3 H 1.780 0.005 . 864 80 80 LYS HD2 H 1.660 0.005 . 865 80 80 LYS HD3 H 1.560 0.005 . 866 80 80 LYS HE2 H 2.940 0.005 . 867 80 80 LYS HE3 H 2.940 0.005 . 868 80 80 LYS HG2 H 1.470 0.005 . 869 80 80 LYS HG3 H 1.410 0.005 . 870 80 80 LYS C C 179.000 0.015 . 871 80 80 LYS CA C 59.700 0.015 . 872 80 80 LYS CB C 32.339 0.015 . 873 80 80 LYS CD C 29.675 0.015 . 874 80 80 LYS CE C 42.400 0.015 . 875 80 80 LYS CG C 25.692 0.080 . 876 80 80 LYS N N 118.817 0.107 . 877 81 81 LYS H H 7.636 0.003 . 878 81 81 LYS HA H 3.995 0.017 . 879 81 81 LYS HB2 H 1.770 0.005 . 880 81 81 LYS HB3 H 1.770 0.005 . 881 81 81 LYS HE2 H 2.830 0.005 . 882 81 81 LYS HE3 H 2.740 0.005 . 883 81 81 LYS HG2 H 1.430 0.005 . 884 81 81 LYS HG3 H 1.340 0.005 . 885 81 81 LYS CA C 57.801 0.015 . 886 81 81 LYS CB C 31.913 0.076 . 887 81 81 LYS CE C 42.700 0.015 . 888 81 81 LYS CG C 25.213 0.015 . 889 81 81 LYS N N 118.396 0.026 . 890 82 82 ARG H H 7.358 0.001 . 891 82 82 ARG HA H 3.975 0.001 . 892 82 82 ARG HB2 H 1.780 0.005 . 893 82 82 ARG HB3 H 1.630 0.005 . 894 82 82 ARG HD2 H 2.830 0.005 . 895 82 82 ARG HD3 H 2.740 0.005 . 896 82 82 ARG HE H 8.044 0.001 . 897 82 82 ARG HG2 H 1.310 0.005 . 898 82 82 ARG HG3 H 1.310 0.005 . 899 82 82 ARG C C 177.600 0.015 . 900 82 82 ARG CA C 57.032 0.071 . 901 82 82 ARG CB C 30.340 0.015 . 902 82 82 ARG CD C 42.700 0.015 . 903 82 82 ARG CG C 26.200 0.015 . 904 82 82 ARG N N 118.493 0.033 . 905 82 82 ARG NE N 109.381 0.029 . 906 83 83 LYS H H 7.911 0.001 . 907 83 83 LYS HA H 4.320 0.005 . 908 83 83 LYS HB2 H 1.940 0.005 . 909 83 83 LYS HB3 H 1.760 0.005 . 910 83 83 LYS HG2 H 1.460 0.005 . 911 83 83 LYS HG3 H 1.260 0.005 . 912 83 83 LYS C C 176.600 0.015 . 913 83 83 LYS CA C 55.800 0.015 . 914 83 83 LYS CB C 32.405 0.104 . 915 83 83 LYS CG C 24.839 0.078 . 916 83 83 LYS N N 118.498 0.028 . 917 84 84 GLY H H 7.704 0.002 . 918 84 84 GLY HA2 H 3.720 0.005 . 919 84 84 GLY HA3 H 3.720 0.005 . 920 84 84 GLY CA C 46.209 0.039 . 921 84 84 GLY N N 114.443 0.031 . stop_ save_