data_19536 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N chemical shift assignments of Streptomyces virginiae VirA acp5a ; _BMRB_accession_number 19536 _BMRB_flat_file_name bmr19536.str _Entry_type original _Submission_date 2013-10-05 _Accession_date 2013-10-05 _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 Davison Jack . . 2 Dorival Jonathan . . 3 Rabeharindranto M Hery . 4 Mazon Hortense . . 5 Chagot Benjamin . . 6 Gruez Arnaud . . 7 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" 463 "13C chemical shifts" 364 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-06-02 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19539 'NMR assignments of streptomyces virginiae VirA acp5b' stop_ _Original_release_date 2014-06-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignements of ACP5a' _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 Davison Jack . . 2 Dorival Jonathan . . 3 Rabeharindranto M Hery . 4 Mazon Hortense . . 5 Chagot Benjamin . . 6 Gruez Arnaud . . 7 Weissman Kira J. . 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 acp5a _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label acp5a $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 8883.024 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; GPGSAGRQEEIAEEVARLLA GVLYLEPDRLDPEETFLTLG VDSILGVEFVAAVNAAYPVG VKATALYDHPTPAAFARHIA ESLGA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -4 GLY 2 -3 PRO 3 -2 GLY 4 -1 SER 5 6732 ALA 6 6733 GLY 7 6734 ARG 8 6735 GLN 9 6736 GLU 10 6737 GLU 11 6738 ILE 12 6739 ALA 13 6740 GLU 14 6741 GLU 15 6742 VAL 16 6743 ALA 17 6744 ARG 18 6745 LEU 19 6746 LEU 20 6747 ALA 21 6748 GLY 22 6749 VAL 23 6750 LEU 24 6751 TYR 25 6752 LEU 26 6753 GLU 27 6754 PRO 28 6755 ASP 29 6756 ARG 30 6757 LEU 31 6758 ASP 32 6759 PRO 33 6760 GLU 34 6761 GLU 35 6762 THR 36 6763 PHE 37 6764 LEU 38 6765 THR 39 6766 LEU 40 6767 GLY 41 6768 VAL 42 6769 ASP 43 6770 SER 44 6771 ILE 45 6772 LEU 46 6773 GLY 47 6774 VAL 48 6775 GLU 49 6776 PHE 50 6777 VAL 51 6778 ALA 52 6779 ALA 53 6780 VAL 54 6781 ASN 55 6782 ALA 56 6783 ALA 57 6784 TYR 58 6785 PRO 59 6786 VAL 60 6787 GLY 61 6788 VAL 62 6789 LYS 63 6790 ALA 64 6791 THR 65 6792 ALA 66 6793 LEU 67 6794 TYR 68 6795 ASP 69 6796 HIS 70 6797 PRO 71 6798 THR 72 6799 PRO 73 6800 ALA 74 6801 ALA 75 6802 PHE 76 6803 ALA 77 6804 ARG 78 6805 HIS 79 6806 ILE 80 6807 ALA 81 6808 GLU 82 6809 SER 83 6810 LEU 84 6811 GLY 85 6812 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-06-15 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 2MF4 "1h, 13c, 15n Chemical Shift Assignments Of Streptomyces Virginiae Vira Acp5a" 100.00 85 100.00 100.00 4.25e-51 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Streptomyces virginiae' 1961 Bacteria . Streptomyces virginiae 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 'BL21 (DE3)' 'pBG102 (pET27 derivative)' 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 'sodium phosphate' 100 mM 'natural abundance' EDTA 1 mM 'natural abundance' $entity 1 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version 11 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _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_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_2D_1H-1H_COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _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_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HNHA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6 . 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 0.0 internal indirect . . . 0.251449528 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H COSY' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D HNCACB' '3D HCCH-COSY' '3D HNHA' 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 acp5a _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 -4 1 GLY HA2 H 4.004 0.005 2 2 -4 1 GLY HA3 H 4.004 0.005 2 3 -4 1 GLY CA C 42.961 0.000 1 4 -3 2 PRO HA H 4.490 0.008 1 5 -3 2 PRO HB2 H 2.000 0.010 2 6 -3 2 PRO HB3 H 2.311 0.005 2 7 -3 2 PRO HG2 H 2.043 0.009 2 8 -3 2 PRO HG3 H 2.043 0.009 2 9 -3 2 PRO HD2 H 3.582 0.011 2 10 -3 2 PRO HD3 H 3.613 0.007 2 11 -3 2 PRO C C 177.582 0.010 1 12 -3 2 PRO CA C 63.461 0.059 1 13 -3 2 PRO CB C 32.217 0.068 1 14 -3 2 PRO CG C 27.171 0.051 1 15 -3 2 PRO CD C 49.696 0.048 1 16 -2 3 GLY H H 8.715 0.004 1 17 -2 3 GLY HA2 H 3.543 0.000 2 18 -2 3 GLY HA3 H 4.253 0.001 2 19 -2 3 GLY C C 174.480 0.005 1 20 -2 3 GLY CA C 45.309 0.042 1 21 -2 3 GLY N N 110.101 0.024 1 22 -1 4 SER H H 8.270 0.005 1 23 -1 4 SER HA H 4.439 0.005 1 24 -1 4 SER HB2 H 3.884 0.003 2 25 -1 4 SER HB3 H 3.910 0.006 2 26 -1 4 SER C C 174.723 0.005 1 27 -1 4 SER CA C 58.688 0.103 1 28 -1 4 SER CB C 63.824 0.077 1 29 -1 4 SER N N 116.047 0.014 1 30 6732 5 ALA H H 8.514 0.004 1 31 6732 5 ALA HA H 4.330 0.003 1 32 6732 5 ALA HB H 1.418 0.002 1 33 6732 5 ALA C C 178.562 0.007 1 34 6732 5 ALA CA C 53.191 0.076 1 35 6732 5 ALA CB C 19.071 0.045 1 36 6732 5 ALA N N 126.162 0.024 1 37 6733 6 GLY H H 8.422 0.003 1 38 6733 6 GLY HA2 H 4.016 0.009 2 39 6733 6 GLY HA3 H 4.016 0.009 2 40 6733 6 GLY C C 175.119 0.003 1 41 6733 6 GLY CA C 45.748 0.084 1 42 6733 6 GLY N N 108.151 0.022 1 43 6734 7 ARG H H 8.334 0.004 1 44 6734 7 ARG HA H 4.314 0.006 1 45 6734 7 ARG HB2 H 1.829 0.006 2 46 6734 7 ARG HB3 H 1.979 0.005 2 47 6734 7 ARG HG2 H 1.694 0.005 2 48 6734 7 ARG HG3 H 1.694 0.005 2 49 6734 7 ARG HD2 H 3.169 0.006 2 50 6734 7 ARG HD3 H 3.311 0.005 2 51 6734 7 ARG HE H 7.436 0.003 1 52 6734 7 ARG C C 177.747 0.006 1 53 6734 7 ARG CA C 57.545 0.077 1 54 6734 7 ARG CB C 30.374 0.086 1 55 6734 7 ARG CG C 27.017 0.040 1 56 6734 7 ARG CD C 43.391 0.044 1 57 6734 7 ARG N N 121.227 0.066 1 58 6734 7 ARG NE N 84.725 0.023 1 59 6735 8 GLN H H 8.578 0.006 1 60 6735 8 GLN HA H 3.723 0.004 1 61 6735 8 GLN HB2 H 2.054 0.005 2 62 6735 8 GLN HB3 H 2.085 0.009 2 63 6735 8 GLN HG2 H 2.281 0.010 2 64 6735 8 GLN HG3 H 2.349 0.010 2 65 6735 8 GLN HE21 H 7.567 0.005 2 66 6735 8 GLN HE22 H 6.677 0.001 2 67 6735 8 GLN C C 178.123 0.006 1 68 6735 8 GLN CA C 60.097 0.062 1 69 6735 8 GLN CB C 27.885 0.087 1 70 6735 8 GLN CG C 34.062 0.034 1 71 6735 8 GLN CD C 179.368 0.002 1 72 6735 8 GLN N N 118.910 0.025 1 73 6735 8 GLN NE2 N 110.710 0.030 1 74 6736 9 GLU H H 8.525 0.007 1 75 6736 9 GLU HA H 4.090 0.004 1 76 6736 9 GLU HB2 H 2.075 0.009 2 77 6736 9 GLU HB3 H 2.075 0.009 2 78 6736 9 GLU HG2 H 2.356 0.009 2 79 6736 9 GLU HG3 H 2.356 0.009 2 80 6736 9 GLU C C 178.599 0.009 1 81 6736 9 GLU CA C 59.661 0.041 1 82 6736 9 GLU CB C 28.807 0.024 1 83 6736 9 GLU N N 119.780 0.041 1 84 6737 10 GLU H H 7.944 0.004 1 85 6737 10 GLU HA H 4.129 0.006 1 86 6737 10 GLU HB2 H 2.218 0.013 2 87 6737 10 GLU HB3 H 2.218 0.013 2 88 6737 10 GLU HG2 H 2.264 0.008 2 89 6737 10 GLU HG3 H 2.452 0.010 2 90 6737 10 GLU C C 179.340 0.000 1 91 6737 10 GLU CA C 59.235 0.045 1 92 6737 10 GLU CB C 29.863 0.088 1 93 6737 10 GLU CG C 36.130 0.039 1 94 6737 10 GLU N N 121.126 0.030 1 95 6738 11 ILE H H 8.131 0.005 1 96 6738 11 ILE HA H 3.998 0.006 1 97 6738 11 ILE HB H 1.667 0.008 1 98 6738 11 ILE HG12 H 0.817 0.006 2 99 6738 11 ILE HG13 H 1.605 0.010 2 100 6738 11 ILE HG2 H 0.600 0.005 1 101 6738 11 ILE HD1 H 0.488 0.005 1 102 6738 11 ILE C C 177.855 0.006 1 103 6738 11 ILE CA C 64.374 0.089 1 104 6738 11 ILE CB C 38.055 0.029 1 105 6738 11 ILE CG1 C 28.900 0.093 1 106 6738 11 ILE CG2 C 17.263 0.027 1 107 6738 11 ILE CD1 C 13.735 0.048 1 108 6738 11 ILE N N 120.612 0.058 1 109 6739 12 ALA H H 8.256 0.005 1 110 6739 12 ALA HA H 3.886 0.006 1 111 6739 12 ALA HB H 1.518 0.004 1 112 6739 12 ALA C C 180.671 0.025 1 113 6739 12 ALA CA C 56.164 0.075 1 114 6739 12 ALA CB C 17.685 0.088 1 115 6739 12 ALA N N 121.626 0.033 1 116 6740 13 GLU H H 8.017 0.005 1 117 6740 13 GLU HA H 4.125 0.005 1 118 6740 13 GLU HB2 H 2.201 0.015 2 119 6740 13 GLU HB3 H 2.201 0.015 2 120 6740 13 GLU HG2 H 2.349 0.010 2 121 6740 13 GLU HG3 H 2.527 0.005 2 122 6740 13 GLU C C 179.019 0.006 1 123 6740 13 GLU CA C 59.389 0.033 1 124 6740 13 GLU CB C 29.406 0.081 1 125 6740 13 GLU CG C 35.969 0.153 1 126 6740 13 GLU N N 118.505 0.019 1 127 6741 14 GLU H H 8.180 0.004 1 128 6741 14 GLU HA H 4.393 0.006 1 129 6741 14 GLU HB2 H 2.328 0.007 2 130 6741 14 GLU HB3 H 2.409 0.006 2 131 6741 14 GLU HG2 H 2.380 0.010 2 132 6741 14 GLU HG3 H 2.536 0.006 2 133 6741 14 GLU C C 179.352 0.014 1 134 6741 14 GLU CA C 58.988 0.111 1 135 6741 14 GLU CB C 29.411 0.073 1 136 6741 14 GLU CG C 34.688 0.077 1 137 6741 14 GLU N N 121.993 0.020 1 138 6742 15 VAL H H 9.250 0.002 1 139 6742 15 VAL HA H 3.775 0.004 1 140 6742 15 VAL HB H 2.441 0.005 1 141 6742 15 VAL HG1 H 1.375 0.004 2 142 6742 15 VAL HG2 H 1.255 0.003 2 143 6742 15 VAL C C 177.519 0.006 1 144 6742 15 VAL CA C 67.931 0.082 1 145 6742 15 VAL CB C 31.517 0.046 1 146 6742 15 VAL CG1 C 21.749 0.046 1 147 6742 15 VAL CG2 C 24.812 0.029 1 148 6742 15 VAL N N 119.767 0.017 1 149 6743 16 ALA H H 7.930 0.005 1 150 6743 16 ALA HA H 3.982 0.004 1 151 6743 16 ALA HB H 1.576 0.008 1 152 6743 16 ALA C C 179.274 0.012 1 153 6743 16 ALA CA C 55.894 0.067 1 154 6743 16 ALA CB C 17.881 0.117 1 155 6743 16 ALA N N 120.934 0.020 1 156 6744 17 ARG H H 8.132 0.003 1 157 6744 17 ARG HA H 3.922 0.007 1 158 6744 17 ARG HB2 H 2.072 0.008 2 159 6744 17 ARG HB3 H 2.072 0.008 2 160 6744 17 ARG HG2 H 1.552 0.008 2 161 6744 17 ARG HG3 H 1.799 0.007 2 162 6744 17 ARG HD2 H 3.225 0.009 2 163 6744 17 ARG HD3 H 3.316 0.007 2 164 6744 17 ARG HE H 7.902 0.003 1 165 6744 17 ARG C C 180.303 0.006 1 166 6744 17 ARG CA C 60.450 0.087 1 167 6744 17 ARG CB C 30.537 0.089 1 168 6744 17 ARG CG C 28.403 0.099 1 169 6744 17 ARG CD C 43.245 0.045 1 170 6744 17 ARG N N 119.231 0.022 1 171 6744 17 ARG NE N 83.545 0.032 1 172 6745 18 LEU H H 8.873 0.002 1 173 6745 18 LEU HA H 4.224 0.005 1 174 6745 18 LEU HB2 H 1.412 0.005 2 175 6745 18 LEU HB3 H 2.311 0.006 2 176 6745 18 LEU HG H 2.123 0.008 1 177 6745 18 LEU HD1 H 0.898 0.010 2 178 6745 18 LEU HD2 H 0.847 0.007 2 179 6745 18 LEU C C 180.591 0.007 1 180 6745 18 LEU CA C 57.465 0.097 1 181 6745 18 LEU CB C 42.408 0.063 1 182 6745 18 LEU CG C 26.648 0.100 1 183 6745 18 LEU CD1 C 22.685 0.080 1 184 6745 18 LEU CD2 C 25.957 0.097 1 185 6745 18 LEU N N 121.256 0.016 1 186 6746 19 LEU H H 8.594 0.005 1 187 6746 19 LEU HA H 3.985 0.003 1 188 6746 19 LEU HB2 H 0.965 0.006 2 189 6746 19 LEU HB3 H 1.347 0.009 2 190 6746 19 LEU HG H 1.156 0.008 1 191 6746 19 LEU HD1 H -0.253 0.002 2 192 6746 19 LEU HD2 H 0.501 0.006 2 193 6746 19 LEU C C 178.001 0.007 1 194 6746 19 LEU CA C 56.980 0.147 1 195 6746 19 LEU CB C 40.493 0.117 1 196 6746 19 LEU CG C 27.278 0.045 1 197 6746 19 LEU CD1 C 22.669 0.041 1 198 6746 19 LEU CD2 C 25.324 0.042 1 199 6746 19 LEU N N 120.840 0.026 1 200 6747 20 ALA H H 8.633 0.003 1 201 6747 20 ALA HA H 3.757 0.005 1 202 6747 20 ALA HB H 1.480 0.005 1 203 6747 20 ALA C C 179.551 0.000 1 204 6747 20 ALA CA C 55.763 0.040 1 205 6747 20 ALA CB C 17.208 0.035 1 206 6747 20 ALA N N 121.146 0.034 1 207 6748 21 GLY H H 7.775 0.003 1 208 6748 21 GLY HA2 H 3.894 0.004 2 209 6748 21 GLY HA3 H 3.894 0.004 2 210 6748 21 GLY C C 176.576 0.003 1 211 6748 21 GLY CA C 46.730 0.081 1 212 6748 21 GLY N N 102.382 0.025 1 213 6749 22 VAL H H 7.417 0.003 1 214 6749 22 VAL HA H 3.923 0.005 1 215 6749 22 VAL HB H 2.309 0.006 1 216 6749 22 VAL HG1 H 1.037 0.005 2 217 6749 22 VAL HG2 H 1.129 0.006 2 218 6749 22 VAL C C 176.496 0.004 1 219 6749 22 VAL CA C 64.484 0.062 1 220 6749 22 VAL CB C 32.053 0.037 1 221 6749 22 VAL CG1 C 22.118 0.085 1 222 6749 22 VAL CG2 C 21.810 0.052 1 223 6749 22 VAL N N 119.504 0.022 1 224 6750 23 LEU H H 7.575 0.005 1 225 6750 23 LEU HA H 4.250 0.007 1 226 6750 23 LEU HB2 H 1.582 0.016 2 227 6750 23 LEU HB3 H 1.582 0.016 2 228 6750 23 LEU HG H 1.563 0.014 1 229 6750 23 LEU HD1 H 0.682 0.005 2 230 6750 23 LEU HD2 H 0.737 0.007 2 231 6750 23 LEU C C 175.838 0.007 1 232 6750 23 LEU CA C 54.528 0.103 1 233 6750 23 LEU CB C 43.264 0.062 1 234 6750 23 LEU CG C 26.529 0.107 1 235 6750 23 LEU CD1 C 26.116 0.100 1 236 6750 23 LEU CD2 C 22.415 0.114 1 237 6750 23 LEU N N 116.647 0.028 1 238 6751 24 TYR H H 7.622 0.003 1 239 6751 24 TYR HA H 4.092 0.004 1 240 6751 24 TYR HB2 H 3.206 0.002 2 241 6751 24 TYR HB3 H 3.206 0.002 2 242 6751 24 TYR HD1 H 7.116 0.004 1 243 6751 24 TYR HD2 H 7.116 0.004 1 244 6751 24 TYR HE1 H 6.874 0.002 1 245 6751 24 TYR HE2 H 6.874 0.002 1 246 6751 24 TYR C C 175.010 0.006 1 247 6751 24 TYR CA C 59.336 0.082 1 248 6751 24 TYR CB C 34.840 0.033 1 249 6751 24 TYR CD1 C 133.338 0.019 1 250 6751 24 TYR CD2 C 133.313 0.001 1 251 6751 24 TYR CE1 C 118.283 0.024 1 252 6751 24 TYR CE2 C 118.298 0.031 1 253 6751 24 TYR N N 117.068 0.018 1 254 6752 25 LEU H H 8.163 0.004 1 255 6752 25 LEU HA H 4.679 0.003 1 256 6752 25 LEU HB2 H 1.279 0.005 2 257 6752 25 LEU HB3 H 1.494 0.006 2 258 6752 25 LEU HG H 1.617 0.007 1 259 6752 25 LEU HD1 H 0.849 0.011 2 260 6752 25 LEU HD2 H 0.829 0.002 2 261 6752 25 LEU C C 176.531 0.007 1 262 6752 25 LEU CA C 52.878 0.084 1 263 6752 25 LEU CB C 45.956 0.033 1 264 6752 25 LEU CG C 26.037 0.060 1 265 6752 25 LEU CD1 C 23.723 0.091 1 266 6752 25 LEU CD2 C 25.462 0.083 1 267 6752 25 LEU N N 118.964 0.031 1 268 6753 26 GLU H H 8.313 0.002 1 269 6753 26 GLU HA H 4.520 0.005 1 270 6753 26 GLU HB2 H 1.812 0.005 2 271 6753 26 GLU HB3 H 2.142 0.007 2 272 6753 26 GLU HG2 H 2.362 0.004 2 273 6753 26 GLU HG3 H 2.362 0.004 2 274 6753 26 GLU CA C 54.603 0.059 1 275 6753 26 GLU CB C 29.221 0.063 1 276 6753 26 GLU CG C 36.326 0.050 1 277 6753 26 GLU N N 122.350 0.020 1 278 6754 27 PRO HA H 3.962 0.005 1 279 6754 27 PRO HB2 H 2.033 0.006 2 280 6754 27 PRO HB3 H 2.185 0.005 2 281 6754 27 PRO HG2 H 1.965 0.007 2 282 6754 27 PRO HG3 H 2.181 0.004 2 283 6754 27 PRO HD2 H 3.853 0.007 2 284 6754 27 PRO HD3 H 3.884 0.006 2 285 6754 27 PRO C C 177.638 0.009 1 286 6754 27 PRO CA C 65.708 0.077 1 287 6754 27 PRO CB C 31.663 0.049 1 288 6754 27 PRO CG C 27.788 0.033 1 289 6754 27 PRO CD C 50.505 0.068 1 290 6755 28 ASP H H 8.413 0.003 1 291 6755 28 ASP HA H 4.464 0.003 1 292 6755 28 ASP HB2 H 2.673 0.008 2 293 6755 28 ASP HB3 H 2.726 0.010 2 294 6755 28 ASP C C 176.725 0.009 1 295 6755 28 ASP CA C 55.172 0.089 1 296 6755 28 ASP CB C 39.558 0.100 1 297 6755 28 ASP N N 113.695 0.018 1 298 6756 29 ARG H H 7.896 0.005 1 299 6756 29 ARG HA H 4.375 0.006 1 300 6756 29 ARG HB2 H 1.821 0.004 2 301 6756 29 ARG HB3 H 2.079 0.009 2 302 6756 29 ARG HG2 H 1.583 0.006 2 303 6756 29 ARG HG3 H 1.712 0.005 2 304 6756 29 ARG HD2 H 3.196 0.004 2 305 6756 29 ARG HD3 H 3.196 0.004 2 306 6756 29 ARG HE H 7.275 0.003 1 307 6756 29 ARG C C 175.655 0.005 1 308 6756 29 ARG CA C 55.069 0.097 1 309 6756 29 ARG CB C 30.492 0.107 1 310 6756 29 ARG CG C 27.079 0.056 1 311 6756 29 ARG CD C 43.028 0.066 1 312 6756 29 ARG N N 117.227 0.019 1 313 6756 29 ARG NE N 84.807 0.021 1 314 6757 30 LEU H H 7.312 0.004 1 315 6757 30 LEU HA H 4.173 0.005 1 316 6757 30 LEU HB2 H 1.392 0.008 2 317 6757 30 LEU HB3 H 1.723 0.006 2 318 6757 30 LEU HG H 1.482 0.008 1 319 6757 30 LEU HD1 H 0.734 0.005 2 320 6757 30 LEU HD2 H 0.748 0.008 2 321 6757 30 LEU C C 174.689 0.006 1 322 6757 30 LEU CA C 54.693 0.115 1 323 6757 30 LEU CB C 42.861 0.104 1 324 6757 30 LEU CG C 27.341 0.074 1 325 6757 30 LEU CD1 C 25.108 0.060 1 326 6757 30 LEU CD2 C 25.862 0.119 1 327 6757 30 LEU N N 122.001 0.018 1 328 6758 31 ASP H H 8.206 0.004 1 329 6758 31 ASP HA H 4.958 0.003 1 330 6758 31 ASP HB2 H 2.555 0.010 2 331 6758 31 ASP HB3 H 2.958 0.004 2 332 6758 31 ASP CA C 50.365 0.111 1 333 6758 31 ASP CB C 41.497 0.061 1 334 6758 31 ASP N N 127.839 0.020 1 335 6759 32 PRO HA H 4.070 0.007 1 336 6759 32 PRO HB2 H 2.017 0.010 2 337 6759 32 PRO HB3 H 2.083 0.005 2 338 6759 32 PRO HG2 H 1.981 0.004 2 339 6759 32 PRO HG3 H 1.981 0.004 2 340 6759 32 PRO HD2 H 3.952 0.003 2 341 6759 32 PRO HD3 H 4.116 0.005 2 342 6759 32 PRO C C 175.573 0.009 1 343 6759 32 PRO CA C 63.390 0.091 1 344 6759 32 PRO CB C 32.472 0.087 1 345 6759 32 PRO CG C 27.189 0.082 1 346 6759 32 PRO CD C 50.690 0.054 1 347 6760 33 GLU H H 8.148 0.004 1 348 6760 33 GLU HA H 4.352 0.003 1 349 6760 33 GLU HB2 H 1.861 0.005 2 350 6760 33 GLU HB3 H 2.215 0.005 2 351 6760 33 GLU HG2 H 2.068 0.006 2 352 6760 33 GLU HG3 H 2.311 0.007 2 353 6760 33 GLU C C 177.368 0.007 1 354 6760 33 GLU CA C 55.426 0.063 1 355 6760 33 GLU CB C 29.251 0.075 1 356 6760 33 GLU CG C 36.072 0.090 1 357 6760 33 GLU N N 115.117 0.025 1 358 6761 34 GLU H H 7.418 0.004 1 359 6761 34 GLU HA H 4.360 0.007 1 360 6761 34 GLU HB2 H 1.936 0.007 2 361 6761 34 GLU HB3 H 1.936 0.007 2 362 6761 34 GLU HG2 H 2.261 0.006 2 363 6761 34 GLU HG3 H 2.484 0.005 2 364 6761 34 GLU C C 174.572 0.006 1 365 6761 34 GLU CA C 55.217 0.077 1 366 6761 34 GLU CB C 30.476 0.076 1 367 6761 34 GLU CG C 36.103 0.047 1 368 6761 34 GLU N N 121.512 0.018 1 369 6762 35 THR H H 8.521 0.004 1 370 6762 35 THR HA H 4.555 0.006 1 371 6762 35 THR HB H 4.850 0.006 1 372 6762 35 THR HG2 H 1.308 0.006 1 373 6762 35 THR C C 176.578 0.004 1 374 6762 35 THR CA C 60.522 0.071 1 375 6762 35 THR CB C 70.529 0.077 1 376 6762 35 THR CG2 C 22.003 0.071 1 377 6762 35 THR N N 107.946 0.020 1 378 6763 36 PHE H H 8.141 0.004 1 379 6763 36 PHE HA H 4.013 0.005 1 380 6763 36 PHE HB2 H 2.932 0.009 2 381 6763 36 PHE HB3 H 2.987 0.008 2 382 6763 36 PHE HD1 H 7.034 0.005 1 383 6763 36 PHE HD2 H 7.034 0.005 1 384 6763 36 PHE HE1 H 7.291 0.006 1 385 6763 36 PHE HE2 H 7.291 0.006 1 386 6763 36 PHE HZ H 6.671 0.005 1 387 6763 36 PHE C C 177.996 0.005 1 388 6763 36 PHE CA C 62.525 0.092 1 389 6763 36 PHE CB C 38.034 0.071 1 390 6763 36 PHE CD1 C 130.842 0.095 1 391 6763 36 PHE CD2 C 130.771 0.000 1 392 6763 36 PHE CE1 C 131.930 0.005 1 393 6763 36 PHE CE2 C 131.809 0.077 1 394 6763 36 PHE CZ C 128.381 0.040 1 395 6763 36 PHE N N 117.739 0.041 1 396 6764 37 LEU H H 8.068 0.006 1 397 6764 37 LEU HA H 4.154 0.005 1 398 6764 37 LEU HB2 H 1.626 0.003 2 399 6764 37 LEU HB3 H 1.727 0.008 2 400 6764 37 LEU HG H 1.626 0.000 1 401 6764 37 LEU HD1 H 0.937 0.010 2 402 6764 37 LEU HD2 H 0.995 0.009 2 403 6764 37 LEU C C 180.857 0.115 1 404 6764 37 LEU CA C 58.347 0.115 1 405 6764 37 LEU CB C 41.861 0.084 1 406 6764 37 LEU CG C 27.339 0.000 1 407 6764 37 LEU CD1 C 23.799 0.082 1 408 6764 37 LEU CD2 C 24.732 0.050 1 409 6764 37 LEU N N 116.964 0.025 1 410 6765 38 THR H H 8.153 0.005 1 411 6765 38 THR HA H 3.874 0.004 1 412 6765 38 THR HB H 4.339 0.004 1 413 6765 38 THR HG2 H 1.200 0.005 1 414 6765 38 THR C C 176.491 0.005 1 415 6765 38 THR CA C 66.414 0.083 1 416 6765 38 THR CB C 68.219 0.062 1 417 6765 38 THR CG2 C 22.380 0.047 1 418 6765 38 THR N N 120.359 0.029 1 419 6766 39 LEU H H 8.110 0.003 1 420 6766 39 LEU HA H 4.058 0.007 1 421 6766 39 LEU HB2 H 1.372 0.007 2 422 6766 39 LEU HB3 H 1.886 0.006 2 423 6766 39 LEU HG H 1.589 0.009 1 424 6766 39 LEU HD1 H 0.822 0.006 2 425 6766 39 LEU HD2 H 0.483 0.006 2 426 6766 39 LEU C C 175.999 0.007 1 427 6766 39 LEU CA C 56.238 0.083 1 428 6766 39 LEU CB C 42.908 0.043 1 429 6766 39 LEU CG C 26.356 0.080 1 430 6766 39 LEU CD1 C 22.948 0.104 1 431 6766 39 LEU CD2 C 26.292 0.072 1 432 6766 39 LEU N N 120.860 0.039 1 433 6767 40 GLY H H 7.537 0.005 1 434 6767 40 GLY HA2 H 3.670 0.010 2 435 6767 40 GLY HA3 H 4.272 0.009 2 436 6767 40 GLY C C 174.746 0.001 1 437 6767 40 GLY CA C 44.951 0.035 1 438 6767 40 GLY N N 103.550 0.018 1 439 6768 41 VAL H H 8.122 0.007 1 440 6768 41 VAL HA H 3.620 0.004 1 441 6768 41 VAL HB H 2.020 0.008 1 442 6768 41 VAL HG1 H 0.589 0.005 2 443 6768 41 VAL HG2 H 0.851 0.006 2 444 6768 41 VAL C C 173.725 0.005 1 445 6768 41 VAL CA C 63.535 0.055 1 446 6768 41 VAL CB C 30.460 0.111 1 447 6768 41 VAL CG1 C 21.276 0.068 1 448 6768 41 VAL CG2 C 23.142 0.070 1 449 6768 41 VAL N N 121.033 0.045 1 450 6769 42 ASP H H 7.187 0.003 1 451 6769 42 ASP HA H 4.694 0.003 1 452 6769 42 ASP HB2 H 2.707 0.010 2 453 6769 42 ASP HB3 H 3.195 0.009 2 454 6769 42 ASP C C 177.070 0.027 1 455 6769 42 ASP CA C 52.354 0.134 1 456 6769 42 ASP CB C 41.448 0.050 1 457 6769 42 ASP N N 128.840 0.020 1 458 6770 43 SER H H 8.392 0.004 1 459 6770 43 SER HA H 4.146 0.004 1 460 6770 43 SER HB2 H 3.940 0.009 2 461 6770 43 SER HB3 H 3.940 0.009 2 462 6770 43 SER C C 176.281 0.005 1 463 6770 43 SER CA C 61.691 0.180 1 464 6770 43 SER CB C 62.726 0.097 1 465 6770 43 SER N N 113.540 0.025 1 466 6771 44 ILE H H 7.567 0.003 1 467 6771 44 ILE HA H 3.883 0.005 1 468 6771 44 ILE HB H 2.095 0.004 1 469 6771 44 ILE HG12 H 1.231 0.004 2 470 6771 44 ILE HG13 H 1.583 0.005 2 471 6771 44 ILE HG2 H 0.959 0.005 1 472 6771 44 ILE HD1 H 0.892 0.007 1 473 6771 44 ILE C C 178.944 0.007 1 474 6771 44 ILE CA C 64.011 0.069 1 475 6771 44 ILE CB C 37.795 0.052 1 476 6771 44 ILE CG1 C 28.431 0.056 1 477 6771 44 ILE CG2 C 17.394 0.030 1 478 6771 44 ILE CD1 C 12.310 0.044 1 479 6771 44 ILE N N 122.625 0.017 1 480 6772 45 LEU H H 8.837 0.004 1 481 6772 45 LEU HA H 4.149 0.004 1 482 6772 45 LEU HB2 H 1.299 0.007 2 483 6772 45 LEU HB3 H 1.738 0.006 2 484 6772 45 LEU HG H 1.923 0.007 1 485 6772 45 LEU HD1 H 0.920 0.007 2 486 6772 45 LEU HD2 H 1.007 0.003 2 487 6772 45 LEU C C 179.752 0.009 1 488 6772 45 LEU CA C 57.489 0.098 1 489 6772 45 LEU CB C 42.398 0.081 1 490 6772 45 LEU CG C 27.352 0.057 1 491 6772 45 LEU CD1 C 23.289 0.086 1 492 6772 45 LEU CD2 C 25.861 0.088 1 493 6772 45 LEU N N 122.255 0.016 1 494 6773 46 GLY H H 8.630 0.004 1 495 6773 46 GLY HA2 H 3.369 0.008 2 496 6773 46 GLY HA3 H 3.739 0.006 2 497 6773 46 GLY C C 175.337 0.002 1 498 6773 46 GLY CA C 47.757 0.054 1 499 6773 46 GLY N N 107.292 0.021 1 500 6774 47 VAL H H 7.307 0.005 1 501 6774 47 VAL HA H 3.624 0.004 1 502 6774 47 VAL HB H 2.259 0.007 1 503 6774 47 VAL HG1 H 0.995 0.006 2 504 6774 47 VAL HG2 H 1.134 0.006 2 505 6774 47 VAL C C 178.898 0.006 1 506 6774 47 VAL CA C 66.869 0.075 1 507 6774 47 VAL CB C 31.975 0.081 1 508 6774 47 VAL CG1 C 21.251 0.030 1 509 6774 47 VAL CG2 C 22.967 0.097 1 510 6774 47 VAL N N 121.089 0.031 1 511 6775 48 GLU H H 7.461 0.005 1 512 6775 48 GLU HA H 4.129 0.006 1 513 6775 48 GLU HB2 H 2.222 0.007 2 514 6775 48 GLU HB3 H 2.222 0.007 2 515 6775 48 GLU HG2 H 2.510 0.007 2 516 6775 48 GLU HG3 H 2.510 0.007 2 517 6775 48 GLU C C 179.675 0.034 1 518 6775 48 GLU CA C 59.231 0.076 1 519 6775 48 GLU CB C 29.417 0.051 1 520 6775 48 GLU CG C 35.692 0.130 1 521 6775 48 GLU N N 120.648 0.020 1 522 6776 49 PHE H H 8.757 0.003 1 523 6776 49 PHE HA H 4.404 0.004 1 524 6776 49 PHE HB2 H 3.038 0.007 2 525 6776 49 PHE HB3 H 3.116 0.007 2 526 6776 49 PHE HD1 H 6.775 0.004 1 527 6776 49 PHE HD2 H 6.775 0.004 1 528 6776 49 PHE HE1 H 6.686 0.004 1 529 6776 49 PHE HE2 H 6.686 0.004 1 530 6776 49 PHE HZ H 6.991 0.003 1 531 6776 49 PHE C C 176.140 0.006 1 532 6776 49 PHE CA C 59.995 0.110 1 533 6776 49 PHE CB C 39.075 0.070 1 534 6776 49 PHE CD1 C 131.086 0.023 1 535 6776 49 PHE CD2 C 131.166 0.050 1 536 6776 49 PHE CE1 C 131.370 0.005 1 537 6776 49 PHE CE2 C 131.378 0.014 1 538 6776 49 PHE CZ C 128.797 0.016 1 539 6776 49 PHE N N 120.423 0.019 1 540 6777 50 VAL H H 8.478 0.003 1 541 6777 50 VAL HA H 3.086 0.003 1 542 6777 50 VAL HB H 2.060 0.006 1 543 6777 50 VAL HG1 H 0.777 0.005 2 544 6777 50 VAL HG2 H 0.925 0.005 2 545 6777 50 VAL C C 177.204 0.004 1 546 6777 50 VAL CA C 67.219 0.043 1 547 6777 50 VAL CB C 31.088 0.051 1 548 6777 50 VAL CG1 C 22.267 0.055 1 549 6777 50 VAL CG2 C 23.454 0.055 1 550 6777 50 VAL N N 118.017 0.019 1 551 6778 51 ALA H H 7.916 0.004 1 552 6778 51 ALA HA H 4.197 0.006 1 553 6778 51 ALA HB H 1.510 0.007 1 554 6778 51 ALA C C 180.700 0.005 1 555 6778 51 ALA CA C 55.377 0.073 1 556 6778 51 ALA CB C 17.678 0.205 1 557 6778 51 ALA N N 121.479 0.050 1 558 6779 52 ALA H H 7.712 0.003 1 559 6779 52 ALA HA H 4.172 0.005 1 560 6779 52 ALA HB H 1.602 0.005 1 561 6779 52 ALA C C 180.997 0.005 1 562 6779 52 ALA CA C 55.125 0.197 1 563 6779 52 ALA CB C 17.877 0.104 1 564 6779 52 ALA N N 122.170 0.028 1 565 6780 53 VAL H H 8.258 0.003 1 566 6780 53 VAL HA H 3.459 0.003 1 567 6780 53 VAL HB H 1.977 0.004 1 568 6780 53 VAL HG1 H 0.969 0.005 2 569 6780 53 VAL HG2 H 0.529 0.007 2 570 6780 53 VAL C C 177.166 0.006 1 571 6780 53 VAL CA C 67.070 0.061 1 572 6780 53 VAL CB C 31.417 0.055 1 573 6780 53 VAL CG1 C 21.813 0.083 1 574 6780 53 VAL CG2 C 23.893 0.047 1 575 6780 53 VAL N N 120.551 0.031 1 576 6781 54 ASN H H 8.449 0.004 1 577 6781 54 ASN HA H 5.125 0.003 1 578 6781 54 ASN HB2 H 2.704 0.004 2 579 6781 54 ASN HB3 H 2.817 0.007 2 580 6781 54 ASN HD21 H 7.710 0.002 2 581 6781 54 ASN HD22 H 7.040 0.003 2 582 6781 54 ASN C C 177.280 0.006 1 583 6781 54 ASN CA C 54.663 0.087 1 584 6781 54 ASN CB C 38.719 0.041 1 585 6781 54 ASN CG C 175.413 0.000 1 586 6781 54 ASN N N 117.023 0.017 1 587 6781 54 ASN ND2 N 110.834 0.036 1 588 6782 55 ALA H H 7.526 0.004 1 589 6782 55 ALA HA H 4.242 0.004 1 590 6782 55 ALA HB H 1.452 0.005 1 591 6782 55 ALA C C 178.312 0.007 1 592 6782 55 ALA CA C 53.345 0.051 1 593 6782 55 ALA CB C 18.330 0.143 1 594 6782 55 ALA N N 120.465 0.013 1 595 6783 56 ALA H H 7.350 0.003 1 596 6783 56 ALA HA H 4.036 0.003 1 597 6783 56 ALA HB H 1.099 0.005 1 598 6783 56 ALA C C 177.298 0.006 1 599 6783 56 ALA CA C 53.657 0.059 1 600 6783 56 ALA CB C 20.101 0.049 1 601 6783 56 ALA N N 121.547 0.015 1 602 6784 57 TYR H H 8.565 0.003 1 603 6784 57 TYR HA H 4.993 0.006 1 604 6784 57 TYR HB2 H 2.716 0.006 2 605 6784 57 TYR HB3 H 2.716 0.006 2 606 6784 57 TYR HD1 H 7.039 0.004 1 607 6784 57 TYR HD2 H 7.039 0.004 1 608 6784 57 TYR HE1 H 6.571 0.005 1 609 6784 57 TYR HE2 H 6.571 0.005 1 610 6784 57 TYR CA C 54.512 0.086 1 611 6784 57 TYR CB C 41.516 0.040 1 612 6784 57 TYR CD1 C 133.580 0.000 1 613 6784 57 TYR CD2 C 133.617 0.054 1 614 6784 57 TYR CE1 C 117.525 0.008 1 615 6784 57 TYR CE2 C 117.505 0.022 1 616 6784 57 TYR N N 116.130 0.021 1 617 6785 58 PRO HA H 5.023 0.003 1 618 6785 58 PRO HB2 H 1.877 0.006 2 619 6785 58 PRO HB3 H 2.367 0.003 2 620 6785 58 PRO HG2 H 1.873 0.001 2 621 6785 58 PRO HG3 H 2.099 0.005 2 622 6785 58 PRO HD2 H 3.646 0.005 2 623 6785 58 PRO HD3 H 3.646 0.005 2 624 6785 58 PRO C C 176.627 0.006 1 625 6785 58 PRO CA C 62.710 0.084 1 626 6785 58 PRO CB C 28.033 0.090 1 627 6785 58 PRO CG C 27.507 0.073 1 628 6785 58 PRO CD C 50.423 0.043 1 629 6786 59 VAL H H 8.692 0.005 1 630 6786 59 VAL HA H 4.359 0.002 1 631 6786 59 VAL HB H 2.091 0.003 1 632 6786 59 VAL HG1 H 0.878 0.006 2 633 6786 59 VAL HG2 H 0.750 0.006 2 634 6786 59 VAL C C 176.484 0.007 1 635 6786 59 VAL CA C 61.021 0.052 1 636 6786 59 VAL CB C 33.207 0.059 1 637 6786 59 VAL CG1 C 19.425 0.077 1 638 6786 59 VAL CG2 C 22.400 0.097 1 639 6786 59 VAL N N 116.628 0.015 1 640 6787 60 GLY H H 8.584 0.004 1 641 6787 60 GLY HA2 H 3.670 0.011 2 642 6787 60 GLY HA3 H 3.722 0.011 2 643 6787 60 GLY C C 175.971 0.002 1 644 6787 60 GLY CA C 47.685 0.045 1 645 6787 60 GLY N N 114.470 0.025 1 646 6788 61 VAL H H 9.006 0.002 1 647 6788 61 VAL HA H 4.206 0.005 1 648 6788 61 VAL HB H 2.091 0.005 1 649 6788 61 VAL HG1 H 1.046 0.005 2 650 6788 61 VAL HG2 H 0.966 0.007 2 651 6788 61 VAL C C 175.818 0.007 1 652 6788 61 VAL CA C 62.047 0.083 1 653 6788 61 VAL CB C 32.895 0.050 1 654 6788 61 VAL CG1 C 21.410 0.072 1 655 6788 61 VAL CG2 C 21.462 0.085 1 656 6788 61 VAL N N 119.269 0.027 1 657 6789 62 LYS H H 8.542 0.005 1 658 6789 62 LYS HA H 4.666 0.007 1 659 6789 62 LYS HB2 H 1.819 0.007 2 660 6789 62 LYS HB3 H 2.116 0.003 2 661 6789 62 LYS HG2 H 1.513 0.005 2 662 6789 62 LYS HG3 H 1.605 0.009 2 663 6789 62 LYS HD2 H 1.708 0.007 2 664 6789 62 LYS HD3 H 1.708 0.007 2 665 6789 62 LYS HE2 H 3.034 0.004 2 666 6789 62 LYS HE3 H 3.034 0.004 2 667 6789 62 LYS HZ H 6.934 0.005 1 668 6789 62 LYS C C 177.878 0.007 1 669 6789 62 LYS CA C 54.624 0.127 1 670 6789 62 LYS CB C 35.154 0.051 1 671 6789 62 LYS CG C 25.251 0.078 1 672 6789 62 LYS CD C 28.917 0.059 1 673 6789 62 LYS CE C 42.286 0.062 1 674 6789 62 LYS N N 123.586 0.030 1 675 6790 63 ALA H H 9.052 0.003 1 676 6790 63 ALA HA H 3.978 0.004 1 677 6790 63 ALA HB H 1.444 0.004 1 678 6790 63 ALA C C 179.368 0.006 1 679 6790 63 ALA CA C 55.506 0.088 1 680 6790 63 ALA CB C 17.698 0.087 1 681 6790 63 ALA N N 122.805 0.026 1 682 6791 64 THR H H 7.346 0.004 1 683 6791 64 THR HA H 3.982 0.005 1 684 6791 64 THR HB H 4.434 0.002 1 685 6791 64 THR HG2 H 1.321 0.005 1 686 6791 64 THR C C 176.690 0.006 1 687 6791 64 THR CA C 63.704 0.064 1 688 6791 64 THR CB C 68.132 0.054 1 689 6791 64 THR CG2 C 22.589 0.077 1 690 6791 64 THR N N 106.614 0.016 1 691 6792 65 ALA H H 8.321 0.003 1 692 6792 65 ALA HA H 4.386 0.005 1 693 6792 65 ALA HB H 1.718 0.005 1 694 6792 65 ALA C C 178.903 0.004 1 695 6792 65 ALA CA C 54.987 0.100 1 696 6792 65 ALA CB C 19.244 0.049 1 697 6792 65 ALA N N 124.944 0.014 1 698 6793 66 LEU H H 7.412 0.006 1 699 6793 66 LEU HA H 3.896 0.006 1 700 6793 66 LEU HB2 H 1.346 0.006 2 701 6793 66 LEU HB3 H 1.742 0.007 2 702 6793 66 LEU HG H 1.343 0.004 1 703 6793 66 LEU HD1 H 0.152 0.002 2 704 6793 66 LEU HD2 H 0.563 0.005 2 705 6793 66 LEU C C 177.494 0.006 1 706 6793 66 LEU CA C 57.262 0.105 1 707 6793 66 LEU CB C 40.694 0.112 1 708 6793 66 LEU CG C 26.106 0.090 1 709 6793 66 LEU CD1 C 21.557 0.040 1 710 6793 66 LEU CD2 C 27.061 0.046 1 711 6793 66 LEU N N 114.712 0.017 1 712 6794 67 TYR H H 7.283 0.004 1 713 6794 67 TYR HA H 4.447 0.008 1 714 6794 67 TYR HB2 H 3.009 0.007 2 715 6794 67 TYR HB3 H 3.164 0.004 2 716 6794 67 TYR HD1 H 7.152 0.005 1 717 6794 67 TYR HD2 H 7.152 0.005 1 718 6794 67 TYR HE1 H 6.808 0.003 1 719 6794 67 TYR HE2 H 6.808 0.003 1 720 6794 67 TYR C C 177.262 0.007 1 721 6794 67 TYR CA C 58.834 0.040 1 722 6794 67 TYR CB C 38.105 0.049 1 723 6794 67 TYR CD1 C 133.122 0.034 1 724 6794 67 TYR CD2 C 133.113 0.026 1 725 6794 67 TYR CE1 C 118.222 0.027 1 726 6794 67 TYR CE2 C 118.228 0.026 1 727 6794 67 TYR N N 116.174 0.027 1 728 6795 68 ASP H H 7.442 0.005 1 729 6795 68 ASP HA H 4.225 0.004 1 730 6795 68 ASP HB2 H 2.084 0.007 2 731 6795 68 ASP HB3 H 2.185 0.005 2 732 6795 68 ASP C C 175.889 0.003 1 733 6795 68 ASP CA C 55.900 0.067 1 734 6795 68 ASP CB C 41.041 0.046 1 735 6795 68 ASP N N 117.692 0.025 1 736 6796 69 HIS H H 7.504 0.005 1 737 6796 69 HIS HA H 5.104 0.003 1 738 6796 69 HIS HB2 H 2.552 0.009 2 739 6796 69 HIS HB3 H 3.572 0.007 2 740 6796 69 HIS HD2 H 6.696 0.005 1 741 6796 69 HIS HE1 H 7.970 0.004 1 742 6796 69 HIS CA C 52.208 0.094 1 743 6796 69 HIS CB C 28.874 0.038 1 744 6796 69 HIS CD2 C 120.971 0.024 1 745 6796 69 HIS CE1 C 137.898 0.013 1 746 6796 69 HIS N N 116.616 0.018 1 747 6796 69 HIS ND1 N 208.042 0.000 1 748 6796 69 HIS NE2 N 176.704 0.053 1 749 6797 70 PRO HA H 5.199 0.004 1 750 6797 70 PRO HB2 H 2.253 0.005 2 751 6797 70 PRO HB3 H 2.417 0.005 2 752 6797 70 PRO HG2 H 1.872 0.006 2 753 6797 70 PRO HG3 H 2.035 0.009 2 754 6797 70 PRO HD2 H 3.354 0.004 2 755 6797 70 PRO HD3 H 3.624 0.008 2 756 6797 70 PRO C C 176.660 0.010 1 757 6797 70 PRO CA C 66.653 0.095 1 758 6797 70 PRO CB C 32.399 0.084 1 759 6797 70 PRO CG C 26.783 0.094 1 760 6797 70 PRO CD C 50.198 0.068 1 761 6798 71 THR H H 7.338 0.005 1 762 6798 71 THR HA H 4.437 0.007 1 763 6798 71 THR HB H 4.361 0.003 1 764 6798 71 THR HG2 H 0.855 0.006 1 765 6798 71 THR CA C 57.098 0.086 1 766 6798 71 THR CB C 70.207 0.075 1 767 6798 71 THR CG2 C 21.583 0.094 1 768 6798 71 THR N N 111.256 0.018 1 769 6799 72 PRO HA H 4.071 0.005 1 770 6799 72 PRO HB2 H 1.999 0.008 2 771 6799 72 PRO HB3 H 1.999 0.008 2 772 6799 72 PRO HG2 H 1.240 0.008 2 773 6799 72 PRO HG3 H 1.615 0.008 2 774 6799 72 PRO HD2 H 2.609 0.006 2 775 6799 72 PRO HD3 H 4.014 0.008 2 776 6799 72 PRO C C 178.009 0.041 1 777 6799 72 PRO CA C 66.296 0.063 1 778 6799 72 PRO CB C 30.928 0.055 1 779 6799 72 PRO CG C 28.011 0.066 1 780 6799 72 PRO CD C 50.554 0.070 1 781 6800 73 ALA H H 8.678 0.004 1 782 6800 73 ALA HA H 4.111 0.004 1 783 6800 73 ALA HB H 1.254 0.005 1 784 6800 73 ALA C C 180.616 0.039 1 785 6800 73 ALA CA C 55.420 0.069 1 786 6800 73 ALA CB C 18.813 0.063 1 787 6800 73 ALA N N 118.763 0.021 1 788 6801 74 ALA H H 8.425 0.005 1 789 6801 74 ALA HA H 4.158 0.007 1 790 6801 74 ALA HB H 1.619 0.005 1 791 6801 74 ALA C C 181.169 0.005 1 792 6801 74 ALA CA C 54.797 0.109 1 793 6801 74 ALA CB C 18.525 0.083 1 794 6801 74 ALA N N 122.489 0.042 1 795 6802 75 PHE H H 9.466 0.002 1 796 6802 75 PHE HA H 4.084 0.010 1 797 6802 75 PHE HB2 H 3.534 0.005 2 798 6802 75 PHE HB3 H 3.983 0.008 2 799 6802 75 PHE HD1 H 7.417 0.005 1 800 6802 75 PHE HD2 H 7.417 0.005 1 801 6802 75 PHE HE1 H 7.128 0.005 1 802 6802 75 PHE HE2 H 7.128 0.005 1 803 6802 75 PHE HZ H 6.936 0.003 1 804 6802 75 PHE C C 177.177 0.006 1 805 6802 75 PHE CA C 62.201 0.081 1 806 6802 75 PHE CB C 40.234 0.048 1 807 6802 75 PHE CD1 C 131.532 0.000 1 808 6802 75 PHE CD2 C 131.459 0.055 1 809 6802 75 PHE CE1 C 131.516 0.000 1 810 6802 75 PHE CE2 C 131.485 0.059 1 811 6802 75 PHE CZ C 128.624 0.011 1 812 6802 75 PHE N N 122.904 0.016 1 813 6803 76 ALA H H 9.243 0.002 1 814 6803 76 ALA HA H 3.895 0.006 1 815 6803 76 ALA HB H 1.573 0.004 1 816 6803 76 ALA C C 179.246 0.007 1 817 6803 76 ALA CA C 55.676 0.097 1 818 6803 76 ALA CB C 18.114 0.067 1 819 6803 76 ALA N N 121.098 0.019 1 820 6804 77 ARG H H 7.674 0.004 1 821 6804 77 ARG HA H 4.014 0.006 1 822 6804 77 ARG HB2 H 1.930 0.005 2 823 6804 77 ARG HB3 H 1.930 0.005 2 824 6804 77 ARG HG2 H 1.559 0.009 2 825 6804 77 ARG HG3 H 1.770 0.005 2 826 6804 77 ARG HD2 H 3.190 0.004 2 827 6804 77 ARG HD3 H 3.253 0.008 2 828 6804 77 ARG HE H 7.399 0.004 1 829 6804 77 ARG C C 177.897 0.006 1 830 6804 77 ARG CA C 59.643 0.076 1 831 6804 77 ARG CB C 29.787 0.084 1 832 6804 77 ARG CG C 27.925 0.106 1 833 6804 77 ARG CD C 43.403 0.067 1 834 6804 77 ARG N N 117.920 0.019 1 835 6804 77 ARG NE N 84.362 0.026 1 836 6805 78 HIS H H 7.599 0.004 1 837 6805 78 HIS HA H 4.255 0.005 1 838 6805 78 HIS HB2 H 2.065 0.005 2 839 6805 78 HIS HB3 H 2.947 0.004 2 840 6805 78 HIS HD2 H 6.042 0.003 1 841 6805 78 HIS HE1 H 7.864 0.006 1 842 6805 78 HIS C C 177.881 0.012 1 843 6805 78 HIS CA C 58.865 0.076 1 844 6805 78 HIS CB C 27.738 0.037 1 845 6805 78 HIS CD2 C 121.532 0.142 1 846 6805 78 HIS CE1 C 139.228 0.005 1 847 6805 78 HIS N N 118.705 0.027 1 848 6805 78 HIS ND1 N 191.560 0.000 1 849 6805 78 HIS NE2 N 204.923 0.058 1 850 6806 79 ILE H H 7.940 0.003 1 851 6806 79 ILE HA H 3.090 0.005 1 852 6806 79 ILE HB H 1.775 0.005 1 853 6806 79 ILE HG12 H 0.923 0.007 2 854 6806 79 ILE HG13 H 0.979 0.012 2 855 6806 79 ILE HG2 H 0.247 0.006 1 856 6806 79 ILE HD1 H 0.309 0.008 1 857 6806 79 ILE C C 177.236 0.007 1 858 6806 79 ILE CA C 63.470 0.051 1 859 6806 79 ILE CB C 35.647 0.046 1 860 6806 79 ILE CG1 C 27.011 0.055 1 861 6806 79 ILE CG2 C 17.106 0.044 1 862 6806 79 ILE CD1 C 11.437 0.055 1 863 6806 79 ILE N N 120.305 0.047 1 864 6807 80 ALA H H 8.036 0.003 1 865 6807 80 ALA HA H 3.692 0.004 1 866 6807 80 ALA HB H 1.369 0.005 1 867 6807 80 ALA C C 180.048 0.006 1 868 6807 80 ALA CA C 55.567 0.082 1 869 6807 80 ALA CB C 18.036 0.053 1 870 6807 80 ALA N N 120.540 0.043 1 871 6808 81 GLU H H 8.210 0.005 1 872 6808 81 GLU HA H 4.011 0.006 1 873 6808 81 GLU HB2 H 1.999 0.006 2 874 6808 81 GLU HB3 H 2.053 0.012 2 875 6808 81 GLU HG2 H 2.250 0.010 2 876 6808 81 GLU HG3 H 2.414 0.005 2 877 6808 81 GLU C C 179.538 0.000 1 878 6808 81 GLU CA C 58.769 0.092 1 879 6808 81 GLU CB C 29.496 0.116 1 880 6808 81 GLU CG C 36.456 0.049 1 881 6808 81 GLU N N 117.366 0.024 1 882 6809 82 SER H H 7.752 0.006 1 883 6809 82 SER HA H 4.178 0.006 1 884 6809 82 SER HB2 H 3.683 0.008 2 885 6809 82 SER HB3 H 3.728 0.008 2 886 6809 82 SER C C 174.981 0.004 1 887 6809 82 SER CA C 61.149 0.084 1 888 6809 82 SER CB C 63.043 0.073 1 889 6809 82 SER N N 115.942 0.018 1 890 6810 83 LEU H H 7.515 0.005 1 891 6810 83 LEU HA H 4.175 0.004 1 892 6810 83 LEU HB2 H 1.545 0.005 2 893 6810 83 LEU HB3 H 1.545 0.005 2 894 6810 83 LEU HG H 1.543 0.003 1 895 6810 83 LEU HD1 H 0.752 0.003 2 896 6810 83 LEU HD2 H 0.622 0.004 2 897 6810 83 LEU C C 177.628 0.009 1 898 6810 83 LEU CA C 55.423 0.087 1 899 6810 83 LEU CB C 42.711 0.084 1 900 6810 83 LEU CG C 26.250 0.114 1 901 6810 83 LEU CD1 C 23.182 0.085 1 902 6810 83 LEU CD2 C 26.124 0.049 1 903 6810 83 LEU N N 120.551 0.050 1 904 6811 84 GLY H H 7.779 0.003 1 905 6811 84 GLY HA2 H 3.894 0.008 2 906 6811 84 GLY HA3 H 3.894 0.008 2 907 6811 84 GLY C C 173.282 0.005 1 908 6811 84 GLY CA C 45.860 0.090 1 909 6811 84 GLY N N 108.315 0.021 1 910 6812 85 ALA H H 7.792 0.002 1 911 6812 85 ALA HA H 4.108 0.003 1 912 6812 85 ALA HB H 1.256 0.004 1 913 6812 85 ALA CA C 53.595 0.049 1 914 6812 85 ALA CB C 20.114 0.055 1 915 6812 85 ALA N N 128.734 0.017 1 stop_ save_