data_25656 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Assignments and structure of Translation initiation factor IF-1 from Burkholderia thailandensis E264. ; _BMRB_accession_number 25656 _BMRB_flat_file_name bmr25656.str _Entry_type original _Submission_date 2015-06-09 _Accession_date 2015-06-09 _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 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" 312 "13C chemical shifts" 281 "15N chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-06-23 original BMRB . stop_ _Original_release_date 2015-06-23 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Assignments and structure of Translation initiation factor IF-1 from Burkholderia thailandensis E264. ; _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 Varani Gabriele . . stop_ _Journal_abbreviation 'To be Published' _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 'Translation initiation factor IF-1 from Burkholderia thailandensis E264' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Translation initiation factor IF-1' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8231.756 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 72 _Mol_residue_sequence ; MAKDDVIQMQGEVIENLPNA TFRVKLENGHVVLGHISGKM RMHYIRILPGDKVTVELTPY DLSRARIVFRAK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 LYS 4 ASP 5 ASP 6 VAL 7 ILE 8 GLN 9 MET 10 GLN 11 GLY 12 GLU 13 VAL 14 ILE 15 GLU 16 ASN 17 LEU 18 PRO 19 ASN 20 ALA 21 THR 22 PHE 23 ARG 24 VAL 25 LYS 26 LEU 27 GLU 28 ASN 29 GLY 30 HIS 31 VAL 32 VAL 33 LEU 34 GLY 35 HIS 36 ILE 37 SER 38 GLY 39 LYS 40 MET 41 ARG 42 MET 43 HIS 44 TYR 45 ILE 46 ARG 47 ILE 48 LEU 49 PRO 50 GLY 51 ASP 52 LYS 53 VAL 54 THR 55 VAL 56 GLU 57 LEU 58 THR 59 PRO 60 TYR 61 ASP 62 LEU 63 SER 64 ARG 65 ALA 66 ARG 67 ILE 68 VAL 69 PHE 70 ARG 71 ALA 72 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 2N3S "Nmr Assignments And Structure Of Translation Initiation Factor If-1 From Burkholderia Thailandensis E264." 100.00 72 100.00 100.00 2.70e-44 DBJ BAG44869 "translation initiation factor IF-1 [Burkholderia multivorans ATCC 17616]" 100.00 72 100.00 100.00 2.70e-44 DBJ BAO87561 "translation initiation factor IF-1 [Burkholderia sp. RPE67]" 100.00 72 100.00 100.00 2.70e-44 EMBL CAD16707 "probable translation initiation factor if-1 1 protein [Ralstonia solanacearum GMI1000]" 100.00 72 98.61 98.61 2.54e-43 EMBL CAH37203 "translation initiation factor IF-1 [Burkholderia pseudomallei K96243]" 100.00 72 100.00 100.00 2.70e-44 EMBL CAR50566 "translation initiation factor IF-1 1 [Burkholderia cenocepacia J2315]" 100.00 72 100.00 100.00 2.70e-44 EMBL CBJ36605 "Translation initiation factor IF-1 [Ralstonia solanacearum CMR15]" 100.00 72 98.61 100.00 4.04e-44 EMBL CBJ41758 "Translation initiation factor IF-1 [Ralstonia solanacearum CFBP2957]" 100.00 72 97.22 98.61 1.91e-43 GB AAU47849 "translation initiation factor IF-1 [Burkholderia mallei ATCC 23344]" 100.00 72 98.61 98.61 9.04e-44 GB ABA49847 "translation initiation factor IF-1 [Burkholderia pseudomallei 1710b]" 100.00 72 100.00 100.00 2.70e-44 GB ABB07070 "bacterial translation initiation factor 1 (bIF-1) [Burkholderia lata]" 100.00 72 100.00 100.00 2.70e-44 GB ABC39541 "translation initiation factor IF-1 [Burkholderia thailandensis E264]" 100.00 72 100.00 100.00 2.70e-44 GB ABD71909 "bacterial translation initiation factor 1 (bIF-1) [Rhodoferax ferrireducens T118]" 100.00 72 97.22 100.00 1.16e-43 REF WP_003264140 "MULTISPECIES: translation initiation factor IF-1 [Proteobacteria]" 100.00 72 98.61 100.00 6.04e-44 REF WP_003273618 "translation initiation factor IF-1 [Ralstonia solanacearum]" 88.89 64 98.44 100.00 8.34e-38 REF WP_004185257 "translation initiation factor IF-1 [Burkholderia mallei]" 100.00 72 98.61 98.61 9.04e-44 REF WP_004521905 "MULTISPECIES: translation initiation factor IF-1 [Burkholderiales]" 100.00 72 100.00 100.00 2.70e-44 REF WP_006577442 "MULTISPECIES: translation initiation factor IF-1 [Cupriavidus]" 100.00 72 98.61 98.61 1.19e-43 SP A0K3P6 "RecName: Full=Translation initiation factor IF-1 1" 100.00 72 100.00 100.00 2.70e-44 SP A1V882 "RecName: Full=Translation initiation factor IF-1" 100.00 72 98.61 98.61 9.04e-44 SP A2S7J7 "RecName: Full=Translation initiation factor IF-1" 100.00 72 98.61 98.61 9.04e-44 SP A3MRX5 "RecName: Full=Translation initiation factor IF-1" 100.00 72 98.61 98.61 9.04e-44 SP A3NEF8 "RecName: Full=Translation initiation factor IF-1 2" 100.00 72 100.00 100.00 2.70e-44 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $entity 'Burkholderia thailandensis' 57975 Bacteria . Burkholderia thailandensis E264 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 $entity 'recombinant technology' . Escherichia coli . pET28-AVA 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 $entity 1.2 mM '[U-95% 13C; U-95% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CCPNMR _Saveframe_category software _Name CCPNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _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 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HBHA(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 'Translation initiation factor IF-1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.413 0.010 . 2 1 1 MET HB2 H 2.026 0.008 . 3 1 1 MET HB3 H 1.920 0.000 . 4 1 1 MET HG2 H 2.513 0.000 . 5 1 1 MET HG3 H 2.466 0.000 . 6 1 1 MET C C 175.829 0.000 . 7 1 1 MET CA C 55.317 0.099 . 8 1 1 MET CB C 32.791 0.009 . 9 1 1 MET CG C 31.850 0.000 . 10 1 1 MET N N 122.204 0.039 . 11 2 2 ALA H H 8.245 0.007 . 12 2 2 ALA HA H 4.243 0.013 . 13 2 2 ALA HB H 1.302 0.012 . 14 2 2 ALA C C 177.715 0.016 . 15 2 2 ALA CA C 52.443 0.013 . 16 2 2 ALA CB C 19.244 0.086 . 17 2 2 ALA N N 125.535 0.040 . 18 3 3 LYS H H 8.233 0.010 . 19 3 3 LYS HA H 4.208 0.003 . 20 3 3 LYS HB2 H 1.746 0.001 . 21 3 3 LYS HB3 H 1.694 0.000 . 22 3 3 LYS HG2 H 1.338 0.000 . 23 3 3 LYS HD2 H 1.604 0.000 . 24 3 3 LYS HE2 H 2.905 0.000 . 25 3 3 LYS C C 176.294 0.010 . 26 3 3 LYS CA C 56.446 0.028 . 27 3 3 LYS CB C 32.804 0.023 . 28 3 3 LYS CG C 24.407 0.000 . 29 3 3 LYS CD C 28.842 0.000 . 30 3 3 LYS CE C 41.953 0.000 . 31 3 3 LYS N N 120.509 0.046 . 32 4 4 ASP H H 8.185 0.006 . 33 4 4 ASP HA H 4.563 0.006 . 34 4 4 ASP HB2 H 2.615 0.000 . 35 4 4 ASP HB3 H 2.568 0.000 . 36 4 4 ASP C C 175.657 0.009 . 37 4 4 ASP CA C 54.278 0.000 . 38 4 4 ASP CB C 41.054 0.000 . 39 4 4 ASP N N 120.299 0.035 . 40 5 5 ASP H H 8.082 0.004 . 41 5 5 ASP HA H 4.525 0.000 . 42 5 5 ASP HB2 H 2.595 0.000 . 43 5 5 ASP C C 175.396 0.032 . 44 5 5 ASP CA C 54.433 0.000 . 45 5 5 ASP CB C 41.072 0.000 . 46 5 5 ASP N N 120.293 0.020 . 47 6 6 VAL H H 7.692 0.007 . 48 6 6 VAL HA H 4.384 0.005 . 49 6 6 VAL HB H 1.894 0.010 . 50 6 6 VAL HG1 H 0.765 0.009 . 51 6 6 VAL C C 175.536 0.025 . 52 6 6 VAL CA C 61.196 0.086 . 53 6 6 VAL CB C 34.079 0.079 . 54 6 6 VAL CG1 C 19.999 0.089 . 55 6 6 VAL CG2 C 21.271 0.000 . 56 6 6 VAL N N 116.889 0.047 . 57 7 7 ILE H H 8.638 0.006 . 58 7 7 ILE HA H 4.319 0.007 . 59 7 7 ILE HB H 1.686 0.009 . 60 7 7 ILE HG12 H 1.322 0.013 . 61 7 7 ILE HG13 H 0.949 0.000 . 62 7 7 ILE HD1 H 0.777 0.000 . 63 7 7 ILE C C 174.693 0.004 . 64 7 7 ILE CA C 59.971 0.046 . 65 7 7 ILE CB C 40.750 0.033 . 66 7 7 ILE CG1 C 26.942 0.053 . 67 7 7 ILE CG2 C 17.685 0.000 . 68 7 7 ILE CD1 C 13.529 0.037 . 69 7 7 ILE N N 123.931 0.064 . 70 8 8 GLN H H 8.381 0.021 . 71 8 8 GLN HA H 5.460 0.010 . 72 8 8 GLN HB2 H 1.850 0.000 . 73 8 8 GLN HB3 H 1.704 0.000 . 74 8 8 GLN HG2 H 2.305 0.000 . 75 8 8 GLN HG3 H 2.046 0.000 . 76 8 8 GLN HE21 H 6.696 0.003 . 77 8 8 GLN HE22 H 7.844 0.001 . 78 8 8 GLN C C 175.824 0.003 . 79 8 8 GLN CA C 54.115 0.038 . 80 8 8 GLN CB C 30.721 0.000 . 81 8 8 GLN CG C 34.492 0.030 . 82 8 8 GLN CD C 179.889 0.000 . 83 8 8 GLN N N 123.223 0.147 . 84 8 8 GLN NE2 N 111.456 0.018 . 85 9 9 MET H H 8.858 0.006 . 86 9 9 MET HA H 4.657 0.000 . 87 9 9 MET HB2 H 2.001 0.013 . 88 9 9 MET HB3 H 1.640 0.013 . 89 9 9 MET HG2 H 2.530 0.002 . 90 9 9 MET HG3 H 2.386 0.009 . 91 9 9 MET C C 173.567 0.008 . 92 9 9 MET CA C 54.778 0.000 . 93 9 9 MET CB C 38.194 0.077 . 94 9 9 MET CG C 32.625 0.080 . 95 9 9 MET N N 121.931 0.028 . 96 10 10 GLN H H 8.768 0.006 . 97 10 10 GLN HA H 5.049 0.004 . 98 10 10 GLN HB2 H 1.887 0.000 . 99 10 10 GLN HB3 H 2.068 0.006 . 100 10 10 GLN HG2 H 2.306 0.000 . 101 10 10 GLN HE21 H 6.764 0.004 . 102 10 10 GLN HE22 H 7.565 0.006 . 103 10 10 GLN C C 175.878 0.012 . 104 10 10 GLN CA C 54.620 0.022 . 105 10 10 GLN CB C 30.978 0.046 . 106 10 10 GLN CG C 34.568 0.008 . 107 10 10 GLN CD C 180.479 0.000 . 108 10 10 GLN N N 119.772 1.792 . 109 10 10 GLN NE2 N 112.904 0.024 . 110 11 11 GLY H H 8.708 0.007 . 111 11 11 GLY HA2 H 4.625 0.007 . 112 11 11 GLY HA3 H 3.331 0.014 . 113 11 11 GLY C C 170.761 0.003 . 114 11 11 GLY CA C 45.623 0.033 . 115 11 11 GLY N N 106.316 0.070 . 116 12 12 GLU H H 8.438 0.008 . 117 12 12 GLU HA H 5.135 0.008 . 118 12 12 GLU HB2 H 1.747 0.012 . 119 12 12 GLU HG2 H 1.918 0.000 . 120 12 12 GLU C C 175.783 0.003 . 121 12 12 GLU CA C 53.581 0.027 . 122 12 12 GLU CB C 33.758 0.061 . 123 12 12 GLU CG C 36.032 0.000 . 124 12 12 GLU N N 120.360 0.014 . 125 13 13 VAL H H 8.957 0.004 . 126 13 13 VAL HA H 3.824 0.000 . 127 13 13 VAL HB H 2.091 0.000 . 128 13 13 VAL HG1 H 0.859 0.000 . 129 13 13 VAL HG2 H 0.611 0.000 . 130 13 13 VAL C C 176.691 0.007 . 131 13 13 VAL CA C 64.689 0.000 . 132 13 13 VAL CB C 31.525 0.071 . 133 13 13 VAL CG1 C 22.035 0.000 . 134 13 13 VAL N N 126.730 0.021 . 135 14 14 ILE H H 9.314 0.005 . 136 14 14 ILE HA H 4.576 0.005 . 137 14 14 ILE HB H 1.888 0.009 . 138 14 14 ILE HG12 H 1.252 0.006 . 139 14 14 ILE HG13 H 0.975 0.021 . 140 14 14 ILE HG2 H 0.890 0.000 . 141 14 14 ILE HD1 H 0.762 0.013 . 142 14 14 ILE C C 175.731 0.003 . 143 14 14 ILE CA C 61.196 0.029 . 144 14 14 ILE CB C 39.570 0.011 . 145 14 14 ILE CG1 C 26.556 0.066 . 146 14 14 ILE CG2 C 17.642 0.000 . 147 14 14 ILE CD1 C 13.242 0.027 . 148 14 14 ILE N N 124.542 0.051 . 149 15 15 GLU H H 7.442 0.010 . 150 15 15 GLU HA H 4.371 0.005 . 151 15 15 GLU HB2 H 1.734 0.000 . 152 15 15 GLU HB3 H 1.996 0.000 . 153 15 15 GLU HG2 H 2.234 0.000 . 154 15 15 GLU HG3 H 2.046 0.000 . 155 15 15 GLU C C 173.127 0.044 . 156 15 15 GLU CA C 56.615 0.000 . 157 15 15 GLU CB C 34.290 0.000 . 158 15 15 GLU CG C 35.827 0.000 . 159 15 15 GLU N N 119.317 0.066 . 160 16 16 ASN H H 9.025 0.006 . 161 16 16 ASN HA H 4.689 0.007 . 162 16 16 ASN HB2 H 2.613 0.025 . 163 16 16 ASN HD21 H 6.940 0.024 . 164 16 16 ASN HD22 H 6.946 0.023 . 165 16 16 ASN C C 174.024 0.000 . 166 16 16 ASN CA C 53.040 0.015 . 167 16 16 ASN CB C 37.673 0.036 . 168 16 16 ASN CG C 174.362 0.000 . 169 16 16 ASN N N 127.204 0.069 . 170 16 16 ASN ND2 N 105.118 0.102 . 171 17 17 LEU H H 8.034 0.007 . 172 17 17 LEU HA H 4.647 0.000 . 173 17 17 LEU C C 174.040 0.000 . 174 17 17 LEU CA C 53.306 0.028 . 175 17 17 LEU CB C 37.687 0.000 . 176 17 17 LEU CG C 27.552 0.000 . 177 17 17 LEU N N 125.683 0.029 . 178 18 18 PRO HA H 4.288 0.007 . 179 18 18 PRO HB2 H 2.235 0.024 . 180 18 18 PRO HB3 H 1.672 0.000 . 181 18 18 PRO HG2 H 1.918 0.000 . 182 18 18 PRO HD2 H 3.423 0.000 . 183 18 18 PRO C C 176.016 0.000 . 184 18 18 PRO CA C 63.367 0.053 . 185 18 18 PRO CB C 32.091 0.016 . 186 19 19 ASN H H 8.567 0.011 . 187 19 19 ASN HA H 4.245 0.008 . 188 19 19 ASN HB2 H 2.757 0.009 . 189 19 19 ASN HD21 H 7.504 0.005 . 190 19 19 ASN HD22 H 6.861 0.004 . 191 19 19 ASN C C 174.993 0.032 . 192 19 19 ASN CA C 53.571 0.040 . 193 19 19 ASN CB C 36.724 0.016 . 194 19 19 ASN CG C 178.480 0.000 . 195 19 19 ASN N N 116.522 0.032 . 196 19 19 ASN ND2 N 113.227 0.020 . 197 20 20 ALA H H 8.525 0.008 . 198 20 20 ALA HA H 3.721 0.008 . 199 20 20 ALA HB H 1.345 0.012 . 200 20 20 ALA C C 175.092 0.000 . 201 20 20 ALA CA C 52.977 0.049 . 202 20 20 ALA CB C 17.104 0.853 . 203 20 20 ALA N N 118.637 0.068 . 204 21 21 THR H H 6.252 0.010 . 205 21 21 THR HA H 4.885 0.000 . 206 21 21 THR HB H 3.755 0.005 . 207 21 21 THR HG2 H 0.995 0.000 . 208 21 21 THR C C 172.847 0.000 . 209 21 21 THR CA C 60.830 0.000 . 210 21 21 THR CB C 71.112 0.041 . 211 21 21 THR CG2 C 21.309 0.000 . 212 21 21 THR N N 108.302 0.152 . 213 23 23 ARG H H 8.987 0.003 . 214 23 23 ARG HA H 4.930 0.002 . 215 23 23 ARG HB2 H 1.630 0.000 . 216 23 23 ARG HG2 H 1.497 0.008 . 217 23 23 ARG HG3 H 1.352 0.017 . 218 23 23 ARG HD2 H 3.229 0.000 . 219 23 23 ARG HD3 H 3.101 0.000 . 220 23 23 ARG C C 174.832 1.070 . 221 23 23 ARG CA C 56.418 0.072 . 222 23 23 ARG CB C 31.445 0.000 . 223 23 23 ARG CG C 28.459 0.102 . 224 23 23 ARG CD C 42.846 0.000 . 225 23 23 ARG N N 123.805 0.057 . 226 24 24 VAL H H 9.349 0.005 . 227 24 24 VAL C C 173.297 0.000 . 228 24 24 VAL CA C 60.839 0.000 . 229 24 24 VAL CB C 34.641 0.000 . 230 24 24 VAL N N 127.572 0.049 . 231 26 26 LEU HA H 4.204 0.001 . 232 26 26 LEU HB2 H 1.908 0.000 . 233 26 26 LEU HB3 H 1.813 0.000 . 234 26 26 LEU HG H 2.130 0.000 . 235 26 26 LEU C C 174.549 0.000 . 236 26 26 LEU CA C 56.400 0.000 . 237 26 26 LEU CB C 36.020 0.000 . 238 26 26 LEU CG C 30.643 0.000 . 239 27 27 GLU H H 8.393 0.007 . 240 27 27 GLU HA H 4.078 0.003 . 241 27 27 GLU HB2 H 2.038 0.002 . 242 27 27 GLU HG2 H 2.257 0.000 . 243 27 27 GLU C C 176.188 0.000 . 244 27 27 GLU CA C 58.524 0.009 . 245 27 27 GLU CB C 29.608 0.022 . 246 27 27 GLU CG C 36.268 0.000 . 247 27 27 GLU N N 119.804 0.099 . 248 28 28 ASN H H 7.100 0.012 . 249 28 28 ASN HA H 4.561 0.004 . 250 28 28 ASN HB2 H 3.179 0.011 . 251 28 28 ASN HB3 H 2.666 0.009 . 252 28 28 ASN HD21 H 6.244 0.001 . 253 28 28 ASN HD22 H 7.446 0.004 . 254 28 28 ASN C C 176.329 0.013 . 255 28 28 ASN CA C 52.301 0.061 . 256 28 28 ASN CB C 37.467 0.013 . 257 28 28 ASN CG C 175.925 0.000 . 258 28 28 ASN N N 113.245 2.251 . 259 28 28 ASN ND2 N 107.485 0.037 . 260 29 29 GLY H H 8.228 0.008 . 261 29 29 GLY HA2 H 4.254 0.013 . 262 29 29 GLY HA3 H 3.407 0.004 . 263 29 29 GLY C C 174.238 0.030 . 264 29 29 GLY CA C 45.066 0.011 . 265 29 29 GLY N N 108.088 0.033 . 266 30 30 HIS H H 7.840 0.006 . 267 30 30 HIS HA H 4.542 0.007 . 268 30 30 HIS HB2 H 3.039 0.000 . 269 30 30 HIS HB3 H 3.090 0.000 . 270 30 30 HIS HD2 H 6.813 0.002 . 271 30 30 HIS C C 173.598 0.004 . 272 30 30 HIS CA C 55.603 0.038 . 273 30 30 HIS CB C 29.666 0.016 . 274 30 30 HIS CD2 C 118.992 0.000 . 275 30 30 HIS N N 119.594 0.074 . 276 31 31 VAL H H 8.384 0.018 . 277 31 31 VAL HA H 4.988 0.003 . 278 31 31 VAL HB H 1.837 0.004 . 279 31 31 VAL HG1 H 0.737 0.003 . 280 31 31 VAL HG2 H 0.826 0.010 . 281 31 31 VAL C C 176.217 0.002 . 282 31 31 VAL CA C 61.348 0.056 . 283 31 31 VAL CB C 32.608 0.061 . 284 31 31 VAL CG1 C 21.498 0.047 . 285 31 31 VAL CG2 C 21.485 0.000 . 286 31 31 VAL N N 123.476 0.014 . 287 32 32 VAL H H 8.933 0.006 . 288 32 32 VAL HA H 4.691 0.000 . 289 32 32 VAL HB H 1.849 0.011 . 290 32 32 VAL HG1 H 0.536 0.018 . 291 32 32 VAL HG2 H 0.733 0.009 . 292 32 32 VAL C C 173.802 0.019 . 293 32 32 VAL CA C 58.327 0.032 . 294 32 32 VAL CB C 35.466 0.022 . 295 32 32 VAL CG1 C 18.565 0.056 . 296 32 32 VAL CG2 C 21.918 0.047 . 297 32 32 VAL N N 119.944 0.028 . 298 33 33 LEU H H 8.075 0.008 . 299 33 33 LEU HA H 5.065 0.000 . 300 33 33 LEU C C 173.779 0.000 . 301 33 33 LEU CA C 58.417 0.000 . 302 33 33 LEU CB C 35.455 0.000 . 303 33 33 LEU N N 122.390 0.059 . 304 34 34 GLY H H 9.710 0.010 . 305 34 34 GLY HA2 H 5.280 0.005 . 306 34 34 GLY HA3 H 2.990 0.001 . 307 34 34 GLY C C 171.754 0.000 . 308 34 34 GLY CA C 43.752 0.021 . 309 34 34 GLY N N 111.534 0.071 . 310 35 35 HIS H H 8.002 0.011 . 311 35 35 HIS HA H 5.396 0.007 . 312 35 35 HIS HB2 H 3.225 0.005 . 313 35 35 HIS HD2 H 7.070 0.009 . 314 35 35 HIS C C 173.973 0.038 . 315 35 35 HIS CA C 54.408 0.034 . 316 35 35 HIS CB C 32.435 0.088 . 317 35 35 HIS CD2 C 121.608 0.000 . 318 35 35 HIS N N 117.412 0.098 . 319 36 36 ILE H H 9.102 0.010 . 320 36 36 ILE HA H 4.340 0.005 . 321 36 36 ILE HB H 1.824 0.012 . 322 36 36 ILE HG12 H 1.556 0.000 . 323 36 36 ILE HG2 H 0.892 0.000 . 324 36 36 ILE HD1 H 0.733 0.007 . 325 36 36 ILE C C 175.549 0.042 . 326 36 36 ILE CA C 61.351 0.039 . 327 36 36 ILE CB C 39.145 0.025 . 328 36 36 ILE CG1 C 27.575 0.000 . 329 36 36 ILE CG2 C 17.842 0.000 . 330 36 36 ILE CD1 C 13.374 0.055 . 331 36 36 ILE N N 122.073 0.100 . 332 37 37 SER H H 8.474 0.008 . 333 37 37 SER HA H 4.519 0.003 . 334 37 37 SER HB2 H 3.928 0.007 . 335 37 37 SER HB3 H 3.748 0.003 . 336 37 37 SER C C 174.975 0.020 . 337 37 37 SER CA C 57.656 0.070 . 338 37 37 SER CB C 64.856 0.058 . 339 37 37 SER N N 121.153 0.037 . 340 38 38 GLY H H 8.921 0.028 . 341 38 38 GLY HA2 H 4.004 0.006 . 342 38 38 GLY HA3 H 3.831 0.000 . 343 38 38 GLY C C 175.790 0.050 . 344 38 38 GLY CA C 46.419 0.028 . 345 38 38 GLY N N 112.083 0.045 . 346 39 39 LYS H H 8.361 0.006 . 347 39 39 LYS HA H 4.106 0.000 . 348 39 39 LYS HB2 H 1.775 0.000 . 349 39 39 LYS HG2 H 1.431 0.022 . 350 39 39 LYS HD2 H 1.632 0.000 . 351 39 39 LYS HE2 H 2.938 0.000 . 352 39 39 LYS C C 178.014 0.019 . 353 39 39 LYS CA C 58.109 0.000 . 354 39 39 LYS CB C 32.355 0.000 . 355 39 39 LYS CG C 25.016 0.028 . 356 39 39 LYS CD C 29.045 0.000 . 357 39 39 LYS CE C 41.991 0.000 . 358 39 39 LYS N N 121.180 0.042 . 359 40 40 MET H H 7.888 0.006 . 360 40 40 MET HA H 4.320 0.002 . 361 40 40 MET HB2 H 2.582 0.000 . 362 40 40 MET HB3 H 2.005 0.000 . 363 40 40 MET C C 177.027 0.015 . 364 40 40 MET CA C 56.473 0.000 . 365 40 40 MET CB C 32.505 0.000 . 366 40 40 MET N N 118.268 0.056 . 367 41 41 ARG H H 7.872 0.007 . 368 41 41 ARG HA H 4.015 0.010 . 369 41 41 ARG HB2 H 1.804 0.003 . 370 41 41 ARG HB3 H 1.736 0.017 . 371 41 41 ARG HG2 H 1.596 0.016 . 372 41 41 ARG HD2 H 3.137 0.022 . 373 41 41 ARG C C 177.123 0.003 . 374 41 41 ARG CA C 57.762 0.055 . 375 41 41 ARG CB C 30.058 0.053 . 376 41 41 ARG CG C 27.271 0.067 . 377 41 41 ARG CD C 43.292 0.096 . 378 41 41 ARG N N 119.656 0.060 . 379 42 42 MET H H 7.839 0.012 . 380 42 42 MET HA H 4.218 0.000 . 381 42 42 MET HB2 H 2.401 0.000 . 382 42 42 MET HB3 H 1.889 0.003 . 383 42 42 MET C C 176.078 0.009 . 384 42 42 MET CA C 56.295 0.000 . 385 42 42 MET CB C 32.024 0.062 . 386 42 42 MET N N 117.106 0.065 . 387 43 43 HIS H H 7.720 0.011 . 388 43 43 HIS HA H 4.485 0.003 . 389 43 43 HIS HB2 H 2.992 0.000 . 390 43 43 HIS HB3 H 2.891 0.000 . 391 43 43 HIS HD2 H 6.944 0.006 . 392 43 43 HIS C C 174.357 0.014 . 393 43 43 HIS CA C 55.848 0.038 . 394 43 43 HIS CB C 30.005 0.073 . 395 43 43 HIS CD2 C 119.889 0.000 . 396 43 43 HIS N N 117.200 0.083 . 397 44 44 TYR H H 7.817 0.016 . 398 44 44 TYR HA H 4.342 0.003 . 399 44 44 TYR HB2 H 2.883 0.005 . 400 44 44 TYR HD1 H 6.961 0.005 . 401 44 44 TYR HD2 H 6.961 0.005 . 402 44 44 TYR HE1 H 6.711 0.001 . 403 44 44 TYR HE2 H 6.711 0.001 . 404 44 44 TYR C C 175.078 0.015 . 405 44 44 TYR CA C 58.235 0.086 . 406 44 44 TYR CB C 37.896 0.028 . 407 44 44 TYR CD2 C 133.037 0.000 . 408 44 44 TYR CE2 C 118.291 0.000 . 409 44 44 TYR N N 119.368 0.058 . 410 45 45 ILE H H 7.476 0.004 . 411 45 45 ILE HA H 3.879 0.004 . 412 45 45 ILE HB H 1.624 0.012 . 413 45 45 ILE HG12 H 0.964 0.000 . 414 45 45 ILE HG13 H 1.246 0.004 . 415 45 45 ILE HG2 H 0.641 0.000 . 416 45 45 ILE HD1 H 0.664 0.010 . 417 45 45 ILE C C 174.785 0.078 . 418 45 45 ILE CA C 60.823 0.036 . 419 45 45 ILE CB C 38.901 0.050 . 420 45 45 ILE CG1 C 27.224 0.064 . 421 45 45 ILE CG2 C 17.142 0.033 . 422 45 45 ILE CD1 C 12.867 0.039 . 423 45 45 ILE N N 122.575 0.090 . 424 46 46 ARG H H 8.112 0.009 . 425 46 46 ARG HA H 4.230 0.003 . 426 46 46 ARG HB2 H 1.718 0.000 . 427 46 46 ARG HB3 H 1.597 0.011 . 428 46 46 ARG HG2 H 1.411 0.000 . 429 46 46 ARG HD2 H 3.118 0.000 . 430 46 46 ARG C C 174.757 0.000 . 431 46 46 ARG CA C 55.795 0.074 . 432 46 46 ARG CB C 30.700 0.046 . 433 46 46 ARG CG C 26.854 0.052 . 434 46 46 ARG CD C 43.390 0.000 . 435 46 46 ARG N N 125.127 0.043 . 436 47 47 ILE H H 7.781 0.007 . 437 47 47 ILE HA H 4.104 0.003 . 438 47 47 ILE HB H 1.399 0.011 . 439 47 47 ILE HG12 H 1.130 0.014 . 440 47 47 ILE HG13 H 0.675 0.000 . 441 47 47 ILE HG2 H 0.259 0.016 . 442 47 47 ILE HD1 H 0.171 0.015 . 443 47 47 ILE C C 174.500 0.000 . 444 47 47 ILE CA C 60.580 0.021 . 445 47 47 ILE CB C 38.399 0.037 . 446 47 47 ILE CG1 C 27.331 0.090 . 447 47 47 ILE CG2 C 18.762 0.080 . 448 47 47 ILE CD1 C 12.371 0.019 . 449 47 47 ILE N N 125.531 0.060 . 450 48 48 LEU H H 8.754 0.013 . 451 48 48 LEU HA H 4.910 0.000 . 452 48 48 LEU C C 174.536 0.000 . 453 48 48 LEU CA C 60.649 0.000 . 454 48 48 LEU CB C 38.412 0.000 . 455 48 48 LEU N N 129.762 0.063 . 456 49 49 PRO HA H 3.847 0.006 . 457 49 49 PRO HB2 H 1.973 0.016 . 458 49 49 PRO HB3 H 1.752 0.000 . 459 49 49 PRO HG2 H 2.133 0.000 . 460 49 49 PRO HG3 H 1.558 0.000 . 461 49 49 PRO C C 177.177 0.000 . 462 49 49 PRO CA C 63.776 0.069 . 463 49 49 PRO CB C 31.107 0.060 . 464 49 49 PRO CG C 28.455 0.000 . 465 49 49 PRO CD C 50.382 0.000 . 466 50 50 GLY H H 9.247 0.005 . 467 50 50 GLY HA2 H 4.402 0.013 . 468 50 50 GLY HA3 H 3.693 0.000 . 469 50 50 GLY C C 174.684 0.014 . 470 50 50 GLY CA C 44.342 0.030 . 471 50 50 GLY N N 115.039 0.036 . 472 51 51 ASP H H 8.157 0.007 . 473 51 51 ASP HA H 4.492 0.000 . 474 51 51 ASP HB2 H 2.699 0.000 . 475 51 51 ASP HB3 H 2.277 0.010 . 476 51 51 ASP C C 175.571 0.000 . 477 51 51 ASP CA C 55.304 0.000 . 478 51 51 ASP CB C 40.824 0.034 . 479 51 51 ASP N N 122.122 0.021 . 480 52 52 LYS H H 8.501 0.009 . 481 52 52 LYS HA H 4.982 0.001 . 482 52 52 LYS HB2 H 1.758 0.000 . 483 52 52 LYS HG2 H 1.515 0.000 . 484 52 52 LYS HD2 H 1.435 0.000 . 485 52 52 LYS C C 176.797 0.012 . 486 52 52 LYS CA C 54.745 0.048 . 487 52 52 LYS CB C 32.236 0.000 . 488 52 52 LYS CG C 24.784 0.000 . 489 52 52 LYS CD C 28.293 0.000 . 490 52 52 LYS CE C 42.064 0.000 . 491 52 52 LYS N N 121.252 0.023 . 492 53 53 VAL H H 8.552 0.010 . 493 53 53 VAL HA H 4.849 0.000 . 494 53 53 VAL HB H 1.964 0.000 . 495 53 53 VAL HG1 H 0.471 0.009 . 496 53 53 VAL HG2 H 0.253 0.011 . 497 53 53 VAL C C 174.261 0.020 . 498 53 53 VAL CA C 58.169 0.000 . 499 53 53 VAL CB C 35.670 0.000 . 500 53 53 VAL CG1 C 21.802 0.095 . 501 53 53 VAL CG2 C 17.944 0.040 . 502 53 53 VAL N N 114.328 0.043 . 503 54 54 THR H H 8.421 0.008 . 504 54 54 THR HA H 4.642 0.003 . 505 54 54 THR HB H 3.672 0.007 . 506 54 54 THR HG2 H 0.932 0.003 . 507 54 54 THR C C 173.653 0.004 . 508 54 54 THR CA C 62.276 0.244 . 509 54 54 THR CB C 69.042 0.422 . 510 54 54 THR CG2 C 22.029 0.137 . 511 54 54 THR N N 117.790 0.056 . 512 55 55 VAL H H 9.096 0.005 . 513 55 55 VAL HA H 5.235 0.002 . 514 55 55 VAL HB H 1.738 0.000 . 515 55 55 VAL HG2 H 0.486 0.011 . 516 55 55 VAL C C 174.027 0.030 . 517 55 55 VAL CA C 57.892 0.034 . 518 55 55 VAL CB C 34.322 0.000 . 519 55 55 VAL CG2 C 20.241 0.049 . 520 55 55 VAL N N 120.671 0.039 . 521 56 56 GLU H H 9.094 0.007 . 522 56 56 GLU HA H 5.185 0.007 . 523 56 56 GLU HB2 H 1.757 0.000 . 524 56 56 GLU HG2 H 2.106 0.007 . 525 56 56 GLU HG3 H 1.969 0.010 . 526 56 56 GLU C C 175.974 0.011 . 527 56 56 GLU CA C 54.352 0.030 . 528 56 56 GLU CB C 32.861 0.000 . 529 56 56 GLU CG C 37.930 0.050 . 530 56 56 GLU N N 121.070 0.049 . 531 57 57 LEU H H 9.030 0.007 . 532 57 57 LEU HA H 4.819 0.000 . 533 57 57 LEU C C 175.906 0.078 . 534 57 57 LEU CA C 54.485 0.028 . 535 57 57 LEU CB C 43.356 0.000 . 536 57 57 LEU N N 124.646 0.040 . 537 58 58 THR H H 8.743 0.012 . 538 58 58 THR HA H 4.841 0.000 . 539 58 58 THR HB H 4.095 0.005 . 540 58 58 THR HG2 H 1.130 0.001 . 541 58 58 THR C C 174.000 0.000 . 542 58 58 THR CA C 58.292 0.000 . 543 58 58 THR CB C 68.768 0.698 . 544 58 58 THR CG2 C 21.472 0.039 . 545 58 58 THR N N 115.858 0.042 . 546 59 59 PRO HA H 3.986 0.004 . 547 59 59 PRO HB2 H 2.075 0.014 . 548 59 59 PRO HB3 H 1.575 0.013 . 549 59 59 PRO HG2 H 1.769 0.010 . 550 59 59 PRO C C 176.595 0.000 . 551 59 59 PRO CA C 64.151 0.000 . 552 59 59 PRO CB C 31.710 0.035 . 553 59 59 PRO CG C 27.414 0.098 . 554 59 59 PRO CD C 51.001 0.000 . 555 60 60 TYR H H 7.112 0.009 . 556 60 60 TYR HA H 4.379 0.003 . 557 60 60 TYR HB2 H 3.016 0.004 . 558 60 60 TYR HB3 H 3.013 0.026 . 559 60 60 TYR HD1 H 7.020 0.004 . 560 60 60 TYR HD2 H 7.020 0.004 . 561 60 60 TYR HE1 H 6.809 0.004 . 562 60 60 TYR HE2 H 6.809 0.004 . 563 60 60 TYR C C 175.399 0.020 . 564 60 60 TYR CA C 57.467 0.081 . 565 60 60 TYR CB C 37.610 0.021 . 566 60 60 TYR CD1 C 133.085 0.000 . 567 60 60 TYR CE1 C 118.465 0.000 . 568 60 60 TYR N N 113.107 0.029 . 569 61 61 ASP H H 7.389 0.006 . 570 61 61 ASP HA H 4.647 0.000 . 571 61 61 ASP HB2 H 2.654 0.000 . 572 61 61 ASP HB3 H 2.533 0.000 . 573 61 61 ASP C C 175.315 0.009 . 574 61 61 ASP CA C 53.770 0.000 . 575 61 61 ASP CB C 40.718 0.000 . 576 61 61 ASP N N 118.812 0.027 . 577 62 62 LEU H H 8.546 0.007 . 578 62 62 LEU HA H 4.292 0.000 . 579 62 62 LEU C C 175.285 0.000 . 580 62 62 LEU CA C 53.827 0.000 . 581 62 62 LEU CB C 40.743 0.000 . 582 62 62 LEU N N 123.980 0.051 . 583 63 63 SER H H 8.307 0.006 . 584 63 63 SER HA H 4.506 0.003 . 585 63 63 SER HB2 H 3.988 0.008 . 586 63 63 SER HB3 H 3.858 0.006 . 587 63 63 SER C C 174.295 0.024 . 588 63 63 SER CA C 59.561 0.056 . 589 63 63 SER CB C 64.377 0.051 . 590 63 63 SER N N 113.177 0.031 . 591 64 64 ARG H H 7.477 0.004 . 592 64 64 ARG HA H 4.996 0.015 . 593 64 64 ARG HB2 H 1.715 0.004 . 594 64 64 ARG HB3 H 1.873 0.007 . 595 64 64 ARG HG2 H 1.542 0.009 . 596 64 64 ARG HD2 H 3.113 0.000 . 597 64 64 ARG C C 174.350 0.088 . 598 64 64 ARG CA C 54.956 0.052 . 599 64 64 ARG CB C 32.772 0.000 . 600 64 64 ARG CG C 27.241 0.054 . 601 64 64 ARG CD C 43.713 0.000 . 602 64 64 ARG N N 121.271 0.029 . 603 65 65 ALA H H 8.371 0.021 . 604 65 65 ALA HA H 4.821 0.004 . 605 65 65 ALA HB H 1.095 0.008 . 606 65 65 ALA C C 175.764 0.041 . 607 65 65 ALA CA C 51.114 0.039 . 608 65 65 ALA CB C 22.447 0.020 . 609 65 65 ALA N N 121.899 0.111 . 610 66 66 ARG H H 8.531 0.005 . 611 66 66 ARG HA H 4.682 0.000 . 612 66 66 ARG HB3 H 1.659 0.000 . 613 66 66 ARG HG2 H 1.497 0.008 . 614 66 66 ARG HG3 H 1.400 0.009 . 615 66 66 ARG HD2 H 3.159 0.000 . 616 66 66 ARG C C 175.669 0.000 . 617 66 66 ARG CA C 54.202 0.049 . 618 66 66 ARG CB C 32.697 0.072 . 619 66 66 ARG CG C 27.563 0.033 . 620 66 66 ARG CD C 43.443 0.000 . 621 66 66 ARG N N 120.933 0.009 . 622 67 67 ILE H H 8.720 0.014 . 623 67 67 ILE HA H 4.532 0.006 . 624 67 67 ILE HB H 1.717 0.000 . 625 67 67 ILE HG12 H 0.934 0.000 . 626 67 67 ILE HG2 H 0.577 0.000 . 627 67 67 ILE HD1 H 0.283 0.000 . 628 67 67 ILE C C 174.856 0.000 . 629 67 67 ILE CA C 60.726 0.088 . 630 67 67 ILE CB C 34.516 0.000 . 631 67 67 ILE CG2 C 21.147 0.000 . 632 67 67 ILE CD1 C 13.777 0.000 . 633 67 67 ILE N N 125.277 0.061 . 634 68 68 VAL H H 9.141 0.009 . 635 68 68 VAL HA H 4.672 0.001 . 636 68 68 VAL HB H 1.854 0.004 . 637 68 68 VAL HG2 H 1.110 0.015 . 638 68 68 VAL C C 176.302 0.002 . 639 68 68 VAL CA C 55.027 0.083 . 640 68 68 VAL CB C 33.695 0.043 . 641 68 68 VAL CG1 C 29.378 0.000 . 642 68 68 VAL CG2 C 24.239 0.039 . 643 68 68 VAL N N 128.292 0.035 . 644 69 69 PHE H H 9.256 0.014 . 645 69 69 PHE HA H 4.679 0.000 . 646 69 69 PHE C C 176.295 0.000 . 647 69 69 PHE CA C 55.054 0.000 . 648 69 69 PHE CB C 33.698 0.000 . 649 69 69 PHE N N 129.227 0.056 . 650 70 70 ARG H H 8.277 0.001 . 651 70 70 ARG HA H 4.027 0.000 . 652 70 70 ARG C C 176.193 0.000 . 653 70 70 ARG CA C 56.660 0.000 . 654 70 70 ARG CB C 30.010 0.000 . 655 70 70 ARG N N 121.729 0.005 . 656 71 71 ALA H H 8.166 0.015 . 657 71 71 ALA C C 177.627 0.000 . 658 71 71 ALA CA C 52.479 0.000 . 659 71 71 ALA CB C 19.027 0.000 . 660 71 71 ALA N N 124.554 0.017 . 661 72 72 LYS H H 8.256 0.004 . 662 72 72 LYS CA C 55.776 0.000 . 663 72 72 LYS CB C 29.393 0.000 . 664 72 72 LYS N N 119.523 0.029 . stop_ save_