data_26518 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of the putative transfer protein TraH from Gram-positive conjugative plasmid pIP501 ; _BMRB_accession_number 26518 _BMRB_flat_file_name bmr26518.str _Entry_type original _Submission_date 2015-02-23 _Accession_date 2015-02-23 _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 Meyer 'Niels Helge' . . 2 Fercher C. . . 3 Zangger K. . . 4 Keller W. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 793 "13C chemical shifts" 563 "15N chemical shifts" 147 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-13 original BMRB . stop_ _Original_release_date 2016-07-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; VirB8-like protein TraH is crucial for DNA transfer in Enterococcus faecalis ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27103580 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fercher Christian . . 2 Probst Ines . . 3 Kohler Verena . . 4 Goessweiner-Mohr Nikolaus . . 5 Arends Karsten . . 6 Grohmann Elisabeth . . 7 Zangger Klaus . . 8 Meyer 'N. Helge' . . 9 Keller Walter . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 24643 _Page_last 24643 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'putative transfer protein TraH from Gram-positive conjugative plasmid pIP501' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TRAH $TRAH stop_ _System_molecular_weight 14896.3656 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TRAH _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TRAH _Molecular_mass 14896.3656 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 128 _Mol_residue_sequence ; SNTNQSESEKIIKEFYKTVY NYEKSQKEISMTTVKELATD NVYQELQNEINVNNSYSPQQ NTIQKSSVNENEIKILAYES KDNSQQYLVTAPIHQVFNGT KNDFEINQLIQIKNQKITQR TTIQLGEE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 56 SER 2 57 ASN 3 58 THR 4 59 ASN 5 60 GLN 6 61 SER 7 62 GLU 8 63 SER 9 64 GLU 10 65 LYS 11 66 ILE 12 67 ILE 13 68 LYS 14 69 GLU 15 70 PHE 16 71 TYR 17 72 LYS 18 73 THR 19 74 VAL 20 75 TYR 21 76 ASN 22 77 TYR 23 78 GLU 24 79 LYS 25 80 SER 26 81 GLN 27 82 LYS 28 83 GLU 29 84 ILE 30 85 SER 31 86 MET 32 87 THR 33 88 THR 34 89 VAL 35 90 LYS 36 91 GLU 37 92 LEU 38 93 ALA 39 94 THR 40 95 ASP 41 96 ASN 42 97 VAL 43 98 TYR 44 99 GLN 45 100 GLU 46 101 LEU 47 102 GLN 48 103 ASN 49 104 GLU 50 105 ILE 51 106 ASN 52 107 VAL 53 108 ASN 54 109 ASN 55 110 SER 56 111 TYR 57 112 SER 58 113 PRO 59 114 GLN 60 115 GLN 61 116 ASN 62 117 THR 63 118 ILE 64 119 GLN 65 120 LYS 66 121 SER 67 122 SER 68 123 VAL 69 124 ASN 70 125 GLU 71 126 ASN 72 127 GLU 73 128 ILE 74 129 LYS 75 130 ILE 76 131 LEU 77 132 ALA 78 133 TYR 79 134 GLU 80 135 SER 81 136 LYS 82 137 ASP 83 138 ASN 84 139 SER 85 140 GLN 86 141 GLN 87 142 TYR 88 143 LEU 89 144 VAL 90 145 THR 91 146 ALA 92 147 PRO 93 148 ILE 94 149 HIS 95 150 GLN 96 151 VAL 97 152 PHE 98 153 ASN 99 154 GLY 100 155 THR 101 156 LYS 102 157 ASN 103 158 ASP 104 159 PHE 105 160 GLU 106 161 ILE 107 162 ASN 108 163 GLN 109 164 LEU 110 165 ILE 111 166 GLN 112 167 ILE 113 168 LYS 114 169 ASN 115 170 GLN 116 171 LYS 117 172 ILE 118 173 THR 119 174 GLN 120 175 ARG 121 176 THR 122 177 THR 123 178 ILE 124 179 GLN 125 180 LEU 126 181 GLY 127 182 GLU 128 183 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TRAH 'Enterococcus faecalis' 1351 Bacteria . Enterococcus faecalis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Details $TRAH 'recombinant technology' 'ESCHERICHIA COLI BL21' . . BL21 n/a na 'residue S56 is derived from expression vector' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mmol/l' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TRAH 0.5 mM '[U-13C; U-15N]' PO4 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address PDBe . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version any loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version any loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_RECOORD_CNS _Saveframe_category software _Name RECOORD_CNS _Version any loop_ _Vendor _Address _Electronic_address 'A.J. NEDERVEEN, J.F. DORELEIJERS, W.F.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance-700 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [6.5], temp [298], pressure [1], ionStrength [200.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 200.000 . mM pH 6.500 . pH pressure 1.000 . atm temperature 298.000 . 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 HDO C 13 HDO ppm 4.773 internal indirect . . . . HDO H 1 HDO ppm 4.773 internal indirect . . . 1 HDO N 15 HDO ppm 4.771 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 _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/5aiw/ebi/test_1.bmrb.csh' loop_ _Software_label $CNS stop_ loop_ _Experiment_label 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 TRAH _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 56 1 SER C C 174.304 0.000 1 2 57 2 ASN C C 175.602 0.000 1 3 58 3 THR H H 8.221 0.004 1 4 58 3 THR HA H 4.307 0.013 1 5 58 3 THR HB H 4.247 0.005 1 6 58 3 THR HG2 H 1.198 0.012 1 7 58 3 THR C C 174.579 0.000 1 8 58 3 THR CA C 62.430 0.033 1 9 58 3 THR CB C 69.690 0.104 1 10 58 3 THR CG2 C 21.711 0.048 1 11 58 3 THR N N 114.840 0.011 1 12 59 4 ASN H H 8.552 0.009 1 13 59 4 ASN HA H 4.722 0.008 1 14 59 4 ASN HB2 H 2.884 0.003 2 15 59 4 ASN HB3 H 2.827 0.007 2 16 59 4 ASN HD21 H 7.717 0.002 2 17 59 4 ASN HD22 H 6.995 0.001 2 18 59 4 ASN C C 175.756 0.000 1 19 59 4 ASN CA C 53.662 0.084 1 20 59 4 ASN CB C 38.608 0.055 1 21 59 4 ASN N N 121.280 0.001 1 22 59 4 ASN ND2 N 113.266 0.016 1 23 60 5 GLN H H 8.406 0.015 1 24 60 5 GLN HA H 4.289 0.002 1 25 60 5 GLN HB2 H 2.111 0.005 2 26 60 5 GLN HB3 H 2.111 0.005 2 27 60 5 GLN HG2 H 2.409 0.004 2 28 60 5 GLN HG3 H 2.409 0.004 2 29 60 5 GLN HE21 H 7.759 0.015 2 30 60 5 GLN HE22 H 6.806 0.015 2 31 60 5 GLN C C 176.831 0.000 1 32 60 5 GLN CA C 57.736 0.066 1 33 60 5 GLN CB C 29.060 0.150 1 34 60 5 GLN CG C 33.682 0.031 1 35 60 5 GLN N N 121.611 0.010 1 36 60 5 GLN NE2 N 111.788 0.018 1 37 61 6 SER H H 8.451 0.001 1 38 61 6 SER HA H 4.289 0.015 1 39 61 6 SER HB2 H 4.023 0.007 2 40 61 6 SER HB3 H 3.938 0.009 2 41 61 6 SER C C 176.388 0.000 1 42 61 6 SER CA C 60.374 0.002 1 43 61 6 SER CB C 63.269 0.012 1 44 61 6 SER N N 116.639 0.006 1 45 62 7 GLU H H 8.422 0.004 1 46 62 7 GLU HA H 4.110 0.007 1 47 62 7 GLU HB2 H 2.095 0.004 2 48 62 7 GLU HB3 H 2.095 0.004 2 49 62 7 GLU HG2 H 2.344 0.015 2 50 62 7 GLU HG3 H 2.344 0.015 2 51 62 7 GLU C C 178.812 0.000 1 52 62 7 GLU CA C 59.089 0.002 1 53 62 7 GLU CB C 29.498 0.125 1 54 62 7 GLU CG C 36.416 0.150 1 55 62 7 GLU N N 122.782 0.012 1 56 63 8 SER H H 8.140 0.006 1 57 63 8 SER HA H 4.019 0.004 1 58 63 8 SER HB2 H 3.447 0.004 2 59 63 8 SER HB3 H 3.807 0.007 2 60 63 8 SER C C 175.140 0.000 1 61 63 8 SER CA C 62.234 0.066 1 62 63 8 SER CB C 62.632 0.016 1 63 63 8 SER N N 116.162 0.004 1 64 64 9 GLU H H 8.158 0.015 1 65 64 9 GLU HA H 3.506 0.006 1 66 64 9 GLU HB2 H 1.897 0.006 2 67 64 9 GLU HB3 H 2.056 0.007 2 68 64 9 GLU HG2 H 2.332 0.005 2 69 64 9 GLU HG3 H 1.946 0.001 2 70 64 9 GLU C C 177.602 0.000 1 71 64 9 GLU CA C 60.208 0.041 1 72 64 9 GLU CB C 29.218 0.061 1 73 64 9 GLU CG C 36.864 0.072 1 74 64 9 GLU N N 120.221 0.033 1 75 65 10 LYS H H 7.500 0.008 1 76 65 10 LYS HA H 3.943 0.007 1 77 65 10 LYS HB2 H 1.992 0.003 2 78 65 10 LYS HB3 H 1.916 0.008 2 79 65 10 LYS HG2 H 1.375 0.015 2 80 65 10 LYS HG3 H 1.375 0.015 2 81 65 10 LYS HD2 H 1.683 0.007 2 82 65 10 LYS HD3 H 1.683 0.007 2 83 65 10 LYS HE2 H 2.930 0.003 2 84 65 10 LYS HE3 H 2.930 0.003 2 85 65 10 LYS C C 178.836 0.000 1 86 65 10 LYS CA C 59.886 0.036 1 87 65 10 LYS CB C 32.325 0.056 1 88 65 10 LYS CG C 25.119 0.150 1 89 65 10 LYS CD C 29.396 0.052 1 90 65 10 LYS N N 118.272 0.150 1 91 66 11 ILE H H 7.588 0.002 1 92 66 11 ILE HA H 3.720 0.004 1 93 66 11 ILE HB H 1.917 0.005 1 94 66 11 ILE HG12 H 1.698 0.004 2 95 66 11 ILE HG13 H 1.220 0.004 2 96 66 11 ILE HG2 H 0.945 0.009 1 97 66 11 ILE HD1 H 0.786 0.005 1 98 66 11 ILE C C 177.543 0.000 1 99 66 11 ILE CA C 65.145 0.015 1 100 66 11 ILE CB C 38.584 0.020 1 101 66 11 ILE CG1 C 28.839 0.124 1 102 66 11 ILE CG2 C 17.137 0.051 1 103 66 11 ILE CD1 C 13.537 0.004 1 104 66 11 ILE N N 119.679 0.044 1 105 67 12 ILE H H 7.866 0.006 1 106 67 12 ILE HA H 3.522 0.002 1 107 67 12 ILE HB H 1.754 0.005 1 108 67 12 ILE HG12 H 0.613 0.006 2 109 67 12 ILE HG13 H 1.839 0.004 2 110 67 12 ILE HG2 H 0.847 0.004 1 111 67 12 ILE HD1 H 0.204 0.005 1 112 67 12 ILE C C 178.179 0.000 1 113 67 12 ILE CA C 66.686 0.076 1 114 67 12 ILE CB C 38.385 0.017 1 115 67 12 ILE CG1 C 30.766 0.060 1 116 67 12 ILE CG2 C 18.762 0.065 1 117 67 12 ILE CD1 C 13.541 0.022 1 118 67 12 ILE N N 118.513 0.005 1 119 68 13 LYS H H 8.523 0.009 1 120 68 13 LYS HA H 3.880 0.005 1 121 68 13 LYS HB2 H 2.024 0.015 2 122 68 13 LYS HB3 H 1.792 0.015 2 123 68 13 LYS HG2 H 1.778 0.012 2 124 68 13 LYS HG3 H 1.228 0.006 2 125 68 13 LYS HD2 H 1.675 0.004 2 126 68 13 LYS HD3 H 1.675 0.004 2 127 68 13 LYS HE2 H 2.998 0.003 2 128 68 13 LYS HE3 H 2.792 0.003 2 129 68 13 LYS C C 178.342 0.000 1 130 68 13 LYS CA C 61.879 0.032 1 131 68 13 LYS CB C 32.418 0.150 1 132 68 13 LYS CG C 28.023 0.061 1 133 68 13 LYS CD C 29.822 0.150 1 134 68 13 LYS CE C 42.199 0.034 1 135 68 13 LYS N N 118.263 0.004 1 136 69 14 GLU H H 8.415 0.004 1 137 69 14 GLU HA H 4.018 0.001 1 138 69 14 GLU HB2 H 2.193 0.002 2 139 69 14 GLU HB3 H 2.061 0.015 2 140 69 14 GLU HG2 H 2.369 0.010 2 141 69 14 GLU HG3 H 2.288 0.007 2 142 69 14 GLU C C 179.728 0.000 1 143 69 14 GLU CA C 59.331 0.012 1 144 69 14 GLU CB C 29.072 0.041 1 145 69 14 GLU CG C 36.235 0.094 1 146 69 14 GLU N N 117.884 0.003 1 147 70 15 PHE H H 8.766 0.006 1 148 70 15 PHE HA H 3.776 0.004 1 149 70 15 PHE HB2 H 3.336 0.007 2 150 70 15 PHE HB3 H 3.026 0.006 2 151 70 15 PHE HD1 H 6.606 0.003 1 152 70 15 PHE HD2 H 6.606 0.003 1 153 70 15 PHE HE1 H 6.738 0.015 1 154 70 15 PHE HE2 H 6.738 0.015 1 155 70 15 PHE HZ H 6.720 0.004 1 156 70 15 PHE C C 176.478 0.000 1 157 70 15 PHE CA C 63.150 0.087 1 158 70 15 PHE CB C 39.286 0.055 1 159 70 15 PHE CD1 C 131.572 0.023 1 160 70 15 PHE CD2 C 131.572 0.023 1 161 70 15 PHE CE1 C 130.408 0.074 1 162 70 15 PHE CE2 C 130.408 0.074 1 163 70 15 PHE CZ C 128.188 0.012 1 164 70 15 PHE N N 123.173 0.014 1 165 71 16 TYR H H 8.595 0.001 1 166 71 16 TYR HA H 3.883 0.002 1 167 71 16 TYR HB2 H 3.005 0.006 2 168 71 16 TYR HB3 H 2.687 0.009 2 169 71 16 TYR HD1 H 7.381 0.015 1 170 71 16 TYR HD2 H 7.381 0.015 1 171 71 16 TYR HE1 H 6.678 0.005 1 172 71 16 TYR HE2 H 6.678 0.005 1 173 71 16 TYR C C 177.770 0.000 1 174 71 16 TYR CA C 64.256 0.030 1 175 71 16 TYR CB C 38.628 0.099 1 176 71 16 TYR CD1 C 132.199 0.044 1 177 71 16 TYR CD2 C 132.199 0.044 1 178 71 16 TYR CE1 C 118.254 0.036 1 179 71 16 TYR CE2 C 118.254 0.036 1 180 71 16 TYR N N 117.763 0.035 1 181 72 17 LYS H H 8.606 0.012 1 182 72 17 LYS HA H 3.716 0.005 1 183 72 17 LYS HB2 H 1.894 0.004 2 184 72 17 LYS HB3 H 1.894 0.004 2 185 72 17 LYS HG2 H 1.558 0.001 2 186 72 17 LYS HG3 H 1.444 0.015 2 187 72 17 LYS HD2 H 1.665 0.003 2 188 72 17 LYS HD3 H 1.619 0.001 2 189 72 17 LYS HE2 H 2.911 0.015 2 190 72 17 LYS HE3 H 2.911 0.015 2 191 72 17 LYS C C 178.433 0.000 1 192 72 17 LYS CA C 59.239 0.150 1 193 72 17 LYS CB C 32.645 0.037 1 194 72 17 LYS CG C 24.800 0.002 1 195 72 17 LYS CD C 30.041 0.003 1 196 72 17 LYS CE C 41.866 0.150 1 197 72 17 LYS N N 117.402 0.004 1 198 73 18 THR H H 7.671 0.004 1 199 73 18 THR HA H 3.917 0.006 1 200 73 18 THR HB H 4.095 0.001 1 201 73 18 THR HG2 H 1.107 0.002 1 202 73 18 THR C C 175.176 0.000 1 203 73 18 THR CA C 66.526 0.120 1 204 73 18 THR CB C 68.687 0.036 1 205 73 18 THR CG2 C 22.050 0.025 1 206 73 18 THR N N 114.594 0.013 1 207 74 19 VAL H H 7.527 0.006 1 208 74 19 VAL HA H 3.571 0.001 1 209 74 19 VAL HB H 1.196 0.003 1 210 74 19 VAL HG1 H -0.166 0.015 2 211 74 19 VAL HG2 H -0.143 0.010 2 212 74 19 VAL C C 175.775 0.000 1 213 74 19 VAL CA C 64.535 0.037 1 214 74 19 VAL CB C 32.384 0.014 1 215 74 19 VAL CG1 C 21.767 0.009 1 216 74 19 VAL CG2 C 21.977 0.007 1 217 74 19 VAL N N 115.612 0.031 1 218 75 20 TYR H H 7.478 0.003 1 219 75 20 TYR HA H 4.744 0.010 1 220 75 20 TYR HB2 H 3.116 0.006 2 221 75 20 TYR HB3 H 2.592 0.005 2 222 75 20 TYR HD1 H 7.062 0.012 1 223 75 20 TYR HD2 H 7.062 0.012 1 224 75 20 TYR HE1 H 6.566 0.002 1 225 75 20 TYR HE2 H 6.566 0.002 1 226 75 20 TYR C C 174.817 0.000 1 227 75 20 TYR CA C 58.431 0.020 1 228 75 20 TYR CB C 38.416 0.090 1 229 75 20 TYR CD1 C 133.016 0.065 1 230 75 20 TYR CD2 C 133.016 0.065 1 231 75 20 TYR CE1 C 117.666 0.102 1 232 75 20 TYR CE2 C 117.666 0.102 1 233 75 20 TYR N N 111.034 0.025 1 234 76 21 ASN H H 6.740 0.015 1 235 76 21 ASN HA H 5.538 0.003 1 236 76 21 ASN HB2 H 2.508 0.003 2 237 76 21 ASN HB3 H 3.064 0.006 2 238 76 21 ASN HD21 H 8.685 0.015 2 239 76 21 ASN HD22 H 7.137 0.015 2 240 76 21 ASN C C 173.323 0.000 1 241 76 21 ASN CA C 52.311 0.006 1 242 76 21 ASN CB C 40.734 0.104 1 243 76 21 ASN N N 117.158 0.023 1 244 76 21 ASN ND2 N 116.876 0.006 1 245 77 22 TYR H H 8.346 0.004 1 246 77 22 TYR HA H 4.657 0.014 1 247 77 22 TYR HB2 H 3.212 0.008 2 248 77 22 TYR HB3 H 2.937 0.003 2 249 77 22 TYR C C 174.170 0.000 1 250 77 22 TYR CA C 56.730 0.036 1 251 77 22 TYR CB C 38.502 0.125 1 252 77 22 TYR N N 118.493 0.013 1 253 78 23 GLU H H 9.831 0.008 1 254 78 23 GLU HA H 4.467 0.015 1 255 78 23 GLU HB2 H 2.176 0.002 2 256 78 23 GLU HB3 H 2.176 0.002 2 257 78 23 GLU HG2 H 2.347 0.015 2 258 78 23 GLU HG3 H 2.285 0.015 2 259 78 23 GLU C C 176.505 0.000 1 260 78 23 GLU CA C 58.484 0.150 1 261 78 23 GLU CB C 31.834 0.087 1 262 78 23 GLU CG C 36.358 0.055 1 263 78 23 GLU N N 122.477 0.011 1 264 79 24 LYS H H 9.562 0.002 1 265 79 24 LYS HA H 4.586 0.012 1 266 79 24 LYS HB2 H 1.920 0.015 2 267 79 24 LYS HB3 H 1.862 0.015 2 268 79 24 LYS HG2 H 1.424 0.015 2 269 79 24 LYS HG3 H 1.424 0.015 2 270 79 24 LYS HD2 H 1.699 0.015 2 271 79 24 LYS HD3 H 1.699 0.015 2 272 79 24 LYS HE2 H 2.982 0.015 2 273 79 24 LYS HE3 H 2.982 0.015 2 274 79 24 LYS C C 177.894 0.000 1 275 79 24 LYS CA C 57.506 0.150 1 276 79 24 LYS CB C 35.645 0.011 1 277 79 24 LYS CG C 25.478 0.150 1 278 79 24 LYS CD C 29.585 0.150 1 279 79 24 LYS CE C 42.124 0.150 1 280 79 24 LYS N N 116.143 0.028 1 281 80 25 SER H H 8.037 0.003 1 282 80 25 SER HA H 4.595 0.002 1 283 80 25 SER HB2 H 4.035 0.002 2 284 80 25 SER HB3 H 3.607 0.004 2 285 80 25 SER C C 173.981 0.000 1 286 80 25 SER CA C 57.496 0.013 1 287 80 25 SER CB C 65.233 0.062 1 288 80 25 SER N N 112.659 0.057 1 289 81 26 GLN H H 8.739 0.002 1 290 81 26 GLN HA H 2.646 0.004 1 291 81 26 GLN HB2 H 1.753 0.001 2 292 81 26 GLN HB3 H 1.456 0.004 2 293 81 26 GLN HG2 H 2.003 0.004 2 294 81 26 GLN HG3 H 2.003 0.004 2 295 81 26 GLN HE21 H 7.064 0.015 2 296 81 26 GLN HE22 H 6.417 0.015 2 297 81 26 GLN C C 176.241 0.000 1 298 81 26 GLN CA C 57.144 0.065 1 299 81 26 GLN CB C 29.232 0.004 1 300 81 26 GLN CG C 35.552 0.027 1 301 81 26 GLN N N 125.976 0.041 1 302 81 26 GLN NE2 N 109.786 0.008 1 303 82 27 LYS H H 8.057 0.002 1 304 82 27 LYS HA H 3.935 0.002 1 305 82 27 LYS HB2 H 1.801 0.015 2 306 82 27 LYS HB3 H 1.653 0.020 2 307 82 27 LYS HG2 H 1.352 0.015 2 308 82 27 LYS HG3 H 1.324 0.015 2 309 82 27 LYS HD2 H 1.605 0.005 2 310 82 27 LYS HD3 H 1.605 0.005 2 311 82 27 LYS HE2 H 2.924 0.015 2 312 82 27 LYS HE3 H 2.924 0.015 2 313 82 27 LYS C C 177.207 0.000 1 314 82 27 LYS CA C 58.024 0.075 1 315 82 27 LYS CB C 31.815 0.164 1 316 82 27 LYS CG C 25.498 0.003 1 317 82 27 LYS CD C 29.105 0.057 1 318 82 27 LYS CE C 42.085 0.150 1 319 82 27 LYS N N 116.179 0.006 1 320 83 28 GLU H H 7.461 0.002 1 321 83 28 GLU HA H 4.098 0.003 1 322 83 28 GLU HB2 H 2.368 0.015 2 323 83 28 GLU HB3 H 2.368 0.015 2 324 83 28 GLU HG2 H 2.502 0.010 2 325 83 28 GLU HG3 H 2.369 0.007 2 326 83 28 GLU C C 177.469 0.000 1 327 83 28 GLU CA C 56.951 0.150 1 328 83 28 GLU CB C 31.079 0.068 1 329 83 28 GLU CG C 36.951 0.151 1 330 83 28 GLU N N 117.055 0.005 1 331 84 29 ILE H H 7.155 0.004 1 332 84 29 ILE HA H 3.997 0.008 1 333 84 29 ILE HB H 1.748 0.006 1 334 84 29 ILE HG12 H 1.367 0.015 2 335 84 29 ILE HG13 H 1.222 0.002 2 336 84 29 ILE HG2 H 0.831 0.001 1 337 84 29 ILE HD1 H 0.744 0.001 1 338 84 29 ILE C C 176.487 0.000 1 339 84 29 ILE CA C 62.732 0.104 1 340 84 29 ILE CB C 39.415 0.012 1 341 84 29 ILE CG1 C 26.293 0.081 1 342 84 29 ILE CG2 C 17.628 0.003 1 343 84 29 ILE CD1 C 15.568 0.010 1 344 84 29 ILE N N 116.781 0.150 1 345 85 30 SER H H 8.571 0.003 1 346 85 30 SER HA H 4.532 0.002 1 347 85 30 SER HB2 H 3.986 0.003 2 348 85 30 SER HB3 H 3.986 0.003 2 349 85 30 SER C C 174.939 0.000 1 350 85 30 SER CA C 56.769 0.073 1 351 85 30 SER CB C 62.067 0.150 1 352 85 30 SER N N 117.244 0.056 1 353 86 31 MET H H 8.473 0.003 1 354 86 31 MET HA H 4.440 0.001 1 355 86 31 MET HB2 H 2.183 0.006 2 356 86 31 MET HB3 H 2.183 0.006 2 357 86 31 MET HG2 H 2.758 0.002 2 358 86 31 MET HG3 H 2.530 0.003 2 359 86 31 MET C C 179.010 0.000 1 360 86 31 MET CA C 56.395 0.093 1 361 86 31 MET CB C 30.563 0.010 1 362 86 31 MET CG C 33.142 0.040 1 363 86 31 MET N N 130.758 0.010 1 364 87 32 THR H H 8.078 0.007 1 365 87 32 THR HA H 3.909 0.003 1 366 87 32 THR HB H 4.072 0.007 1 367 87 32 THR HG2 H 1.242 0.001 1 368 87 32 THR C C 177.061 0.000 1 369 87 32 THR CA C 65.796 0.228 1 370 87 32 THR CB C 68.207 0.058 1 371 87 32 THR CG2 C 22.221 0.058 1 372 87 32 THR N N 113.451 0.008 1 373 88 33 THR H H 7.478 0.005 1 374 88 33 THR HA H 4.019 0.007 1 375 88 33 THR HB H 4.271 0.007 1 376 88 33 THR HG2 H 1.269 0.015 1 377 88 33 THR C C 176.395 0.000 1 378 88 33 THR CA C 66.540 0.150 1 379 88 33 THR CB C 68.381 0.004 1 380 88 33 THR CG2 C 22.019 0.028 1 381 88 33 THR N N 119.520 0.005 1 382 89 34 VAL H H 7.543 0.015 1 383 89 34 VAL HA H 3.407 0.002 1 384 89 34 VAL HB H 2.374 0.004 1 385 89 34 VAL HG1 H 0.992 0.002 2 386 89 34 VAL HG2 H 0.784 0.005 2 387 89 34 VAL C C 177.123 0.000 1 388 89 34 VAL CA C 68.109 0.019 1 389 89 34 VAL CB C 31.017 0.011 1 390 89 34 VAL CG1 C 21.971 0.014 1 391 89 34 VAL CG2 C 22.943 0.150 1 392 89 34 VAL N N 120.507 0.012 1 393 90 35 LYS H H 7.967 0.009 1 394 90 35 LYS HA H 4.030 0.007 1 395 90 35 LYS HB2 H 1.825 0.001 2 396 90 35 LYS HB3 H 1.740 0.002 2 397 90 35 LYS HG2 H 1.153 0.003 2 398 90 35 LYS HG3 H 1.057 0.015 2 399 90 35 LYS HD2 H 1.253 0.008 2 400 90 35 LYS HD3 H 1.253 0.008 2 401 90 35 LYS HE2 H 2.543 0.004 2 402 90 35 LYS HE3 H 2.432 0.004 2 403 90 35 LYS C C 177.384 0.000 1 404 90 35 LYS CA C 58.910 0.047 1 405 90 35 LYS CB C 32.522 0.049 1 406 90 35 LYS CG C 25.454 0.043 1 407 90 35 LYS CD C 29.112 0.110 1 408 90 35 LYS CE C 41.693 0.089 1 409 90 35 LYS N N 116.837 0.150 1 410 91 36 GLU H H 7.288 0.009 1 411 91 36 GLU HA H 4.200 0.003 1 412 91 36 GLU HB2 H 2.269 0.006 2 413 91 36 GLU HB3 H 2.188 0.002 2 414 91 36 GLU HG2 H 2.483 0.007 2 415 91 36 GLU HG3 H 2.314 0.004 2 416 91 36 GLU C C 178.125 0.000 1 417 91 36 GLU CA C 57.740 0.058 1 418 91 36 GLU CB C 29.920 0.020 1 419 91 36 GLU CG C 35.981 0.025 1 420 91 36 GLU N N 115.269 0.005 1 421 92 37 LEU H H 7.654 0.005 1 422 92 37 LEU HA H 4.570 0.015 1 423 92 37 LEU HB2 H 1.945 0.014 2 424 92 37 LEU HB3 H 1.760 0.007 2 425 92 37 LEU HG H 2.058 0.012 1 426 92 37 LEU HD1 H 0.886 0.012 2 427 92 37 LEU HD2 H 1.011 0.015 2 428 92 37 LEU C C 175.162 0.000 1 429 92 37 LEU CA C 55.206 0.088 1 430 92 37 LEU CB C 44.856 0.109 1 431 92 37 LEU CG C 26.145 0.040 1 432 92 37 LEU CD1 C 26.262 0.150 1 433 92 37 LEU CD2 C 22.294 0.150 1 434 92 37 LEU N N 117.601 0.008 1 435 93 38 ALA H H 7.950 0.001 1 436 93 38 ALA HA H 5.458 0.003 1 437 93 38 ALA HB H 1.340 0.006 1 438 93 38 ALA C C 176.695 0.000 1 439 93 38 ALA CA C 50.518 0.014 1 440 93 38 ALA CB C 22.904 0.060 1 441 93 38 ALA N N 120.245 0.150 1 442 94 39 THR H H 8.329 0.007 1 443 94 39 THR HA H 4.413 0.002 1 444 94 39 THR HB H 4.740 0.006 1 445 94 39 THR HG2 H 1.289 0.005 1 446 94 39 THR C C 176.537 0.000 1 447 94 39 THR CA C 61.683 0.167 1 448 94 39 THR CB C 70.416 0.047 1 449 94 39 THR CG2 C 24.373 0.016 1 450 94 39 THR N N 109.180 0.003 1 451 95 40 ASP H H 8.797 0.008 1 452 95 40 ASP HA H 4.287 0.015 1 453 95 40 ASP HB2 H 2.699 0.001 2 454 95 40 ASP HB3 H 2.699 0.001 2 455 95 40 ASP C C 177.231 0.000 1 456 95 40 ASP CA C 58.058 0.014 1 457 95 40 ASP CB C 40.963 0.150 1 458 95 40 ASP N N 119.951 0.150 1 459 96 41 ASN H H 8.848 0.015 1 460 96 41 ASN HA H 4.411 0.001 1 461 96 41 ASN HB2 H 2.805 0.010 2 462 96 41 ASN HB3 H 2.805 0.010 2 463 96 41 ASN HD21 H 8.057 0.015 2 464 96 41 ASN HD22 H 7.393 0.015 2 465 96 41 ASN C C 177.018 0.000 1 466 96 41 ASN CA C 56.985 0.075 1 467 96 41 ASN CB C 36.585 0.136 1 468 96 41 ASN N N 115.593 0.009 1 469 96 41 ASN ND2 N 117.733 0.005 1 470 97 42 VAL H H 6.982 0.002 1 471 97 42 VAL HA H 3.729 0.015 1 472 97 42 VAL HB H 2.110 0.015 1 473 97 42 VAL HG1 H 0.745 0.002 2 474 97 42 VAL HG2 H 0.746 0.015 2 475 97 42 VAL C C 178.577 0.000 1 476 97 42 VAL CA C 65.641 0.150 1 477 97 42 VAL CB C 31.983 0.150 1 478 97 42 VAL CG1 C 20.934 0.046 1 479 97 42 VAL CG2 C 22.229 0.015 1 480 97 42 VAL N N 122.066 0.005 1 481 98 43 TYR H H 8.193 0.003 1 482 98 43 TYR HA H 3.899 0.005 1 483 98 43 TYR HB2 H 3.245 0.006 2 484 98 43 TYR HB3 H 2.893 0.008 2 485 98 43 TYR HD1 H 6.908 0.009 1 486 98 43 TYR HD2 H 6.908 0.009 1 487 98 43 TYR HE1 H 6.895 0.006 1 488 98 43 TYR HE2 H 6.895 0.006 1 489 98 43 TYR C C 176.580 0.000 1 490 98 43 TYR CA C 61.722 0.150 1 491 98 43 TYR CB C 38.724 0.063 1 492 98 43 TYR CD1 C 133.189 0.068 1 493 98 43 TYR CD2 C 133.189 0.068 1 494 98 43 TYR CE1 C 118.661 0.075 1 495 98 43 TYR CE2 C 118.661 0.075 1 496 98 43 TYR N N 121.565 0.020 1 497 99 44 GLN H H 8.971 0.003 1 498 99 44 GLN HA H 3.803 0.002 1 499 99 44 GLN HB2 H 2.155 0.005 2 500 99 44 GLN HB3 H 2.127 0.008 2 501 99 44 GLN HG2 H 2.529 0.002 2 502 99 44 GLN HG3 H 2.529 0.002 2 503 99 44 GLN HE21 H 7.636 0.015 2 504 99 44 GLN HE22 H 6.839 0.001 2 505 99 44 GLN C C 178.805 0.000 1 506 99 44 GLN CA C 58.737 0.004 1 507 99 44 GLN CB C 28.066 0.083 1 508 99 44 GLN CG C 33.841 0.022 1 509 99 44 GLN N N 119.013 0.006 1 510 99 44 GLN NE2 N 112.495 0.015 1 511 100 45 GLU H H 7.719 0.006 1 512 100 45 GLU HA H 4.041 0.005 1 513 100 45 GLU HB2 H 2.161 0.002 2 514 100 45 GLU HB3 H 2.079 0.001 2 515 100 45 GLU HG2 H 2.527 0.017 2 516 100 45 GLU HG3 H 2.323 0.015 2 517 100 45 GLU C C 179.393 0.000 1 518 100 45 GLU CA C 59.397 0.047 1 519 100 45 GLU CB C 29.463 0.095 1 520 100 45 GLU CG C 36.658 0.112 1 521 100 45 GLU N N 119.311 0.039 1 522 101 46 LEU H H 7.697 0.011 1 523 101 46 LEU HA H 4.146 0.003 1 524 101 46 LEU HB2 H 1.828 0.006 2 525 101 46 LEU HB3 H 1.420 0.004 2 526 101 46 LEU HG H 1.390 0.010 1 527 101 46 LEU HD1 H 0.720 0.007 2 528 101 46 LEU HD2 H 0.702 0.008 2 529 101 46 LEU C C 177.767 0.000 1 530 101 46 LEU CA C 57.476 0.010 1 531 101 46 LEU CB C 41.436 0.040 1 532 101 46 LEU CG C 27.359 0.253 1 533 101 46 LEU CD1 C 23.616 0.019 1 534 101 46 LEU CD2 C 27.829 0.027 1 535 101 46 LEU N N 121.919 0.019 1 536 102 47 GLN H H 8.303 0.003 1 537 102 47 GLN HA H 3.726 0.007 1 538 102 47 GLN HB2 H 1.926 0.003 2 539 102 47 GLN HB3 H 1.826 0.005 2 540 102 47 GLN HG2 H 2.086 0.003 2 541 102 47 GLN HG3 H 2.086 0.003 2 542 102 47 GLN HE21 H 6.816 0.015 2 543 102 47 GLN HE22 H 6.785 0.015 2 544 102 47 GLN C C 178.290 0.000 1 545 102 47 GLN CA C 58.876 0.172 1 546 102 47 GLN CB C 28.480 0.056 1 547 102 47 GLN CG C 34.007 0.059 1 548 102 47 GLN N N 118.441 0.003 1 549 102 47 GLN NE2 N 112.204 0.035 1 550 103 48 ASN H H 8.073 0.007 1 551 103 48 ASN HA H 4.409 0.006 1 552 103 48 ASN HB2 H 2.875 0.005 2 553 103 48 ASN HB3 H 2.846 0.017 2 554 103 48 ASN HD21 H 7.620 0.015 2 555 103 48 ASN HD22 H 6.867 0.015 2 556 103 48 ASN C C 176.734 0.000 1 557 103 48 ASN CA C 56.233 0.150 1 558 103 48 ASN CB C 38.081 0.147 1 559 103 48 ASN N N 117.030 0.001 1 560 103 48 ASN ND2 N 111.795 0.010 1 561 104 49 GLU H H 7.762 0.015 1 562 104 49 GLU HA H 3.959 0.009 1 563 104 49 GLU HB2 H 2.196 0.004 2 564 104 49 GLU HB3 H 2.196 0.004 2 565 104 49 GLU HG2 H 2.390 0.002 2 566 104 49 GLU HG3 H 2.138 0.003 2 567 104 49 GLU C C 178.568 0.000 1 568 104 49 GLU CA C 59.433 0.039 1 569 104 49 GLU CB C 29.683 0.009 1 570 104 49 GLU CG C 35.980 0.054 1 571 104 49 GLU N N 121.625 0.007 1 572 105 50 ILE H H 8.156 0.005 1 573 105 50 ILE HA H 3.577 0.010 1 574 105 50 ILE HB H 1.681 0.004 1 575 105 50 ILE HG12 H 1.548 0.004 2 576 105 50 ILE HG13 H 0.679 0.005 2 577 105 50 ILE HG2 H 0.655 0.002 1 578 105 50 ILE HD1 H 0.592 0.015 1 579 105 50 ILE CA C 64.762 0.150 1 580 105 50 ILE CB C 38.342 0.044 1 581 105 50 ILE CG1 C 28.484 0.185 1 582 105 50 ILE CG2 C 16.940 0.074 1 583 105 50 ILE CD1 C 14.392 0.015 1 584 105 50 ILE N N 118.819 0.150 1 585 106 51 ASN H H 8.033 0.015 1 586 106 51 ASN HA H 4.469 0.015 1 587 106 51 ASN HB2 H 2.889 0.015 2 588 106 51 ASN HB3 H 2.822 0.015 2 589 106 51 ASN C C 177.772 0.000 1 590 106 51 ASN CA C 55.225 0.150 1 591 106 51 ASN CB C 38.237 0.150 1 592 107 52 VAL H H 8.115 0.011 1 593 107 52 VAL HA H 3.811 0.004 1 594 107 52 VAL HB H 2.131 0.001 1 595 107 52 VAL HG1 H 0.911 0.015 2 596 107 52 VAL HG2 H 1.000 0.001 2 597 107 52 VAL C C 177.754 0.000 1 598 107 52 VAL CA C 65.149 0.150 1 599 107 52 VAL CB C 31.945 0.034 1 600 107 52 VAL CG1 C 21.057 0.002 1 601 107 52 VAL CG2 C 21.964 0.010 1 602 107 52 VAL N N 120.474 0.150 1 603 108 53 ASN H H 8.073 0.015 1 604 108 53 ASN HA H 4.645 0.007 1 605 108 53 ASN HB2 H 2.882 0.003 2 606 108 53 ASN HB3 H 2.820 0.010 2 607 108 53 ASN C C 175.644 0.315 1 608 108 53 ASN CA C 54.465 0.055 1 609 108 53 ASN CB C 38.736 0.088 1 610 108 53 ASN N N 119.319 0.022 1 611 109 54 ASN H H 8.000 0.002 1 612 109 54 ASN HA H 4.755 0.017 1 613 109 54 ASN HB2 H 2.800 0.007 2 614 109 54 ASN HB3 H 2.726 0.001 2 615 109 54 ASN HD21 H 7.822 0.015 2 616 109 54 ASN HD22 H 6.861 0.015 2 617 109 54 ASN C C 174.871 0.000 1 618 109 54 ASN CA C 53.839 0.006 1 619 109 54 ASN CB C 39.227 0.120 1 620 109 54 ASN N N 118.300 0.081 1 621 109 54 ASN ND2 N 113.550 0.018 1 622 110 55 SER H H 7.938 0.015 1 623 110 55 SER HA H 4.358 0.001 1 624 110 55 SER HB2 H 3.817 0.015 2 625 110 55 SER HB3 H 3.817 0.015 2 626 110 55 SER C C 174.175 0.000 1 627 110 55 SER CA C 59.225 0.074 1 628 110 55 SER CB C 63.622 0.150 1 629 110 55 SER N N 115.436 0.040 1 630 111 56 TYR H H 7.878 0.003 1 631 111 56 TYR HA H 4.563 0.001 1 632 111 56 TYR HB2 H 3.072 0.014 2 633 111 56 TYR HB3 H 2.995 0.016 2 634 111 56 TYR HD1 H 7.118 0.001 1 635 111 56 TYR HD2 H 7.118 0.001 1 636 111 56 TYR HE1 H 6.805 0.012 1 637 111 56 TYR HE2 H 6.805 0.012 1 638 111 56 TYR C C 175.624 0.000 1 639 111 56 TYR CA C 58.054 0.057 1 640 111 56 TYR CB C 38.620 0.012 1 641 111 56 TYR CD1 C 133.171 0.024 1 642 111 56 TYR CD2 C 133.171 0.024 1 643 111 56 TYR CE1 C 118.114 0.041 1 644 111 56 TYR CE2 C 118.114 0.041 1 645 111 56 TYR N N 121.263 0.013 1 646 112 57 SER H H 8.034 0.002 1 647 112 57 SER HA H 4.706 0.006 1 648 112 57 SER HB2 H 3.849 0.015 2 649 112 57 SER HB3 H 3.821 0.001 2 650 112 57 SER CA C 56.140 0.010 1 651 112 57 SER CB C 63.606 0.031 1 652 112 57 SER N N 117.849 0.017 1 653 113 58 PRO HA H 4.404 0.001 1 654 113 58 PRO HB2 H 2.319 0.003 2 655 113 58 PRO HB3 H 1.943 0.003 2 656 113 58 PRO HG2 H 2.005 0.003 2 657 113 58 PRO HG3 H 2.005 0.003 2 658 113 58 PRO HD2 H 3.681 0.002 2 659 113 58 PRO HD3 H 3.681 0.002 2 660 113 58 PRO C C 177.381 0.000 1 661 113 58 PRO CA C 64.065 0.003 1 662 113 58 PRO CB C 31.938 0.121 1 663 113 58 PRO CG C 27.433 0.084 1 664 113 58 PRO CD C 50.726 0.012 1 665 114 59 GLN H H 8.180 0.010 1 666 114 59 GLN HA H 4.275 0.004 1 667 114 59 GLN HB2 H 2.123 0.013 2 668 114 59 GLN HB3 H 1.974 0.015 2 669 114 59 GLN HG2 H 2.345 0.007 2 670 114 59 GLN HG3 H 2.345 0.007 2 671 114 59 GLN HE21 H 7.477 0.015 2 672 114 59 GLN HE22 H 6.822 0.015 2 673 114 59 GLN C C 176.122 0.000 1 674 114 59 GLN CA C 56.340 0.150 1 675 114 59 GLN CB C 29.108 0.052 1 676 114 59 GLN CG C 34.071 0.121 1 677 114 59 GLN N N 117.644 0.008 1 678 114 59 GLN NE2 N 112.259 0.032 1 679 115 60 GLN H H 8.112 0.015 1 680 115 60 GLN HA H 4.274 0.009 1 681 115 60 GLN HB2 H 2.106 0.001 2 682 115 60 GLN HB3 H 1.998 0.006 2 683 115 60 GLN HG2 H 2.337 0.007 2 684 115 60 GLN HG3 H 2.337 0.007 2 685 115 60 GLN C C 175.565 0.000 1 686 115 60 GLN CA C 56.321 0.025 1 687 115 60 GLN CB C 29.225 0.016 1 688 115 60 GLN CG C 33.817 0.150 1 689 115 60 GLN N N 119.506 0.028 1 690 116 61 ASN H H 8.381 0.017 1 691 116 61 ASN HA H 4.723 0.006 1 692 116 61 ASN HB2 H 2.825 0.015 2 693 116 61 ASN HB3 H 2.734 0.006 2 694 116 61 ASN C C 175.280 0.000 1 695 116 61 ASN CA C 53.774 0.178 1 696 116 61 ASN CB C 38.683 0.166 1 697 116 61 ASN N N 118.830 0.026 1 698 117 62 THR H H 7.954 0.003 1 699 117 62 THR HA H 4.451 0.001 1 700 117 62 THR HB H 4.052 0.002 1 701 117 62 THR HG2 H 1.104 0.001 1 702 117 62 THR C C 173.914 0.000 1 703 117 62 THR CA C 61.806 0.015 1 704 117 62 THR CB C 70.503 0.088 1 705 117 62 THR CG2 C 21.949 0.060 1 706 117 62 THR N N 115.434 0.003 1 707 118 63 ILE H H 8.373 0.004 1 708 118 63 ILE HA H 4.267 0.002 1 709 118 63 ILE HB H 1.917 0.002 1 710 118 63 ILE HG12 H 1.552 0.006 2 711 118 63 ILE HG13 H 1.168 0.014 2 712 118 63 ILE HG2 H 0.971 0.001 1 713 118 63 ILE HD1 H 0.869 0.007 1 714 118 63 ILE C C 174.727 0.000 1 715 118 63 ILE CA C 61.248 0.031 1 716 118 63 ILE CB C 38.891 0.074 1 717 118 63 ILE CG1 C 27.487 0.121 1 718 118 63 ILE CG2 C 18.018 0.073 1 719 118 63 ILE CD1 C 12.631 0.008 1 720 118 63 ILE N N 125.268 0.008 1 721 119 64 GLN H H 8.623 0.006 1 722 119 64 GLN HA H 4.849 0.008 1 723 119 64 GLN HB2 H 1.986 0.010 2 724 119 64 GLN HB3 H 1.905 0.003 2 725 119 64 GLN HG2 H 2.169 0.012 2 726 119 64 GLN HG3 H 1.957 0.015 2 727 119 64 GLN HE21 H 7.083 0.001 2 728 119 64 GLN HE22 H 6.832 0.003 2 729 119 64 GLN C C 171.133 0.000 1 730 119 64 GLN CA C 55.178 0.065 1 731 119 64 GLN CB C 31.396 0.079 1 732 119 64 GLN CG C 34.240 0.114 1 733 119 64 GLN N N 129.080 0.150 1 734 119 64 GLN NE2 N 112.058 0.010 1 735 120 65 LYS H H 8.181 0.009 1 736 120 65 LYS HA H 4.553 0.004 1 737 120 65 LYS HB2 H 1.648 0.012 2 738 120 65 LYS HB3 H 1.833 0.005 2 739 120 65 LYS HG2 H 1.565 0.008 2 740 120 65 LYS HG3 H 1.565 0.008 2 741 120 65 LYS HD2 H 1.553 0.002 2 742 120 65 LYS HD3 H 1.553 0.002 2 743 120 65 LYS HE2 H 2.962 0.015 2 744 120 65 LYS HE3 H 2.904 0.015 2 745 120 65 LYS C C 176.006 0.000 1 746 120 65 LYS CA C 54.233 0.010 1 747 120 65 LYS CB C 36.111 0.112 1 748 120 65 LYS CG C 25.164 0.150 1 749 120 65 LYS CD C 29.547 0.150 1 750 120 65 LYS CE C 42.441 0.150 1 751 120 65 LYS N N 121.824 0.150 1 752 121 66 SER H H 8.432 0.005 1 753 121 66 SER HA H 5.015 0.013 1 754 121 66 SER HB2 H 2.852 0.004 2 755 121 66 SER HB3 H 1.869 0.005 2 756 121 66 SER C C 173.346 0.000 1 757 121 66 SER CA C 56.830 0.010 1 758 121 66 SER CB C 63.715 0.053 1 759 121 66 SER N N 119.363 0.150 1 760 122 67 SER H H 8.698 0.009 1 761 122 67 SER HA H 5.356 0.003 1 762 122 67 SER HB2 H 3.829 0.015 2 763 122 67 SER HB3 H 3.770 0.001 2 764 122 67 SER C C 172.207 0.000 1 765 122 67 SER CA C 57.551 0.015 1 766 122 67 SER CB C 66.863 0.064 1 767 122 67 SER N N 122.749 0.050 1 768 123 68 VAL H H 7.916 0.003 1 769 123 68 VAL HA H 4.470 0.003 1 770 123 68 VAL HB H 1.815 0.002 1 771 123 68 VAL HG1 H 0.696 0.002 2 772 123 68 VAL HG2 H 0.695 0.003 2 773 123 68 VAL C C 172.790 0.000 1 774 123 68 VAL CA C 59.728 0.109 1 775 123 68 VAL CB C 34.926 0.042 1 776 123 68 VAL CG1 C 21.235 0.051 1 777 123 68 VAL CG2 C 22.441 0.029 1 778 123 68 VAL N N 117.614 0.021 1 779 124 69 ASN H H 9.384 0.004 1 780 124 69 ASN HA H 4.880 0.003 1 781 124 69 ASN HB2 H 2.669 0.007 2 782 124 69 ASN HB3 H 2.881 0.008 2 783 124 69 ASN HD21 H 7.567 0.001 2 784 124 69 ASN HD22 H 7.008 0.015 2 785 124 69 ASN C C 176.567 0.000 1 786 124 69 ASN CA C 51.454 0.029 1 787 124 69 ASN CB C 38.928 0.083 1 788 124 69 ASN N N 127.729 0.002 1 789 124 69 ASN ND2 N 112.956 0.044 1 790 125 70 GLU H H 9.586 0.005 1 791 125 70 GLU HA H 3.912 0.015 1 792 125 70 GLU HB2 H 2.004 0.015 2 793 125 70 GLU HB3 H 2.101 0.005 2 794 125 70 GLU HG2 H 2.196 0.003 2 795 125 70 GLU HG3 H 2.280 0.015 2 796 125 70 GLU C C 176.855 0.000 1 797 125 70 GLU CA C 59.429 0.150 1 798 125 70 GLU CB C 29.338 0.056 1 799 125 70 GLU CG C 35.605 0.140 1 800 125 70 GLU N N 126.125 0.019 1 801 126 71 ASN H H 8.429 0.006 1 802 126 71 ASN HA H 4.547 0.007 1 803 126 71 ASN HB2 H 2.814 0.016 2 804 126 71 ASN HB3 H 2.814 0.016 2 805 126 71 ASN HD21 H 7.632 0.015 2 806 126 71 ASN HD22 H 6.939 0.003 2 807 126 71 ASN C C 175.907 0.000 1 808 126 71 ASN CA C 54.520 0.112 1 809 126 71 ASN CB C 38.171 0.132 1 810 126 71 ASN N N 115.508 0.005 1 811 126 71 ASN ND2 N 112.936 0.095 1 812 127 72 GLU H H 7.997 0.006 1 813 127 72 GLU HA H 4.269 0.015 1 814 127 72 GLU HB2 H 2.189 0.015 2 815 127 72 GLU HB3 H 2.106 0.001 2 816 127 72 GLU HG2 H 2.177 0.015 2 817 127 72 GLU HG3 H 2.177 0.015 2 818 127 72 GLU C C 175.331 0.000 1 819 127 72 GLU CA C 55.690 0.150 1 820 127 72 GLU CB C 30.476 0.212 1 821 127 72 GLU CG C 36.910 0.150 1 822 127 72 GLU N N 117.321 0.011 1 823 128 73 ILE H H 6.858 0.003 1 824 128 73 ILE HA H 4.043 0.001 1 825 128 73 ILE HB H 1.728 0.016 1 826 128 73 ILE HG12 H 1.886 0.008 2 827 128 73 ILE HG13 H 0.554 0.010 2 828 128 73 ILE HG2 H 0.521 0.019 1 829 128 73 ILE HD1 H 0.839 0.001 1 830 128 73 ILE C C 174.846 0.000 1 831 128 73 ILE CA C 62.391 0.083 1 832 128 73 ILE CB C 38.162 0.008 1 833 128 73 ILE CG1 C 27.660 0.139 1 834 128 73 ILE CG2 C 16.907 0.035 1 835 128 73 ILE CD1 C 14.645 0.015 1 836 128 73 ILE N N 119.206 0.027 1 837 129 74 LYS H H 8.880 0.013 1 838 129 74 LYS HA H 4.564 0.003 1 839 129 74 LYS HB2 H 1.757 0.015 2 840 129 74 LYS HB3 H 1.727 0.015 2 841 129 74 LYS HG2 H 1.402 0.015 2 842 129 74 LYS HG3 H 1.296 0.015 2 843 129 74 LYS HD2 H 1.613 0.006 2 844 129 74 LYS HD3 H 1.613 0.006 2 845 129 74 LYS HE2 H 2.902 0.015 2 846 129 74 LYS HE3 H 2.902 0.015 2 847 129 74 LYS C C 174.949 0.000 1 848 129 74 LYS CA C 55.299 0.106 1 849 129 74 LYS CB C 33.808 0.027 1 850 129 74 LYS CG C 24.690 0.040 1 851 129 74 LYS CD C 29.161 0.150 1 852 129 74 LYS CE C 42.180 0.150 1 853 129 74 LYS N N 130.900 0.004 1 854 130 75 ILE H H 8.403 0.008 1 855 130 75 ILE HA H 4.700 0.012 1 856 130 75 ILE HB H 1.620 0.015 1 857 130 75 ILE HG12 H 1.494 0.009 2 858 130 75 ILE HG13 H 0.748 0.015 2 859 130 75 ILE HG2 H 0.683 0.001 1 860 130 75 ILE HD1 H 0.744 0.012 1 861 130 75 ILE C C 174.648 0.000 1 862 130 75 ILE CA C 60.919 0.150 1 863 130 75 ILE CB C 40.801 0.150 1 864 130 75 ILE CG1 C 28.355 0.088 1 865 130 75 ILE CG2 C 19.109 0.017 1 866 130 75 ILE CD1 C 15.537 0.104 1 867 130 75 ILE N N 123.544 0.150 1 868 131 76 LEU H H 9.179 0.005 1 869 131 76 LEU HA H 4.836 0.004 1 870 131 76 LEU HB2 H 1.727 0.001 2 871 131 76 LEU HB3 H 1.546 0.001 2 872 131 76 LEU HG H 1.536 0.005 1 873 131 76 LEU HD1 H 0.919 0.011 2 874 131 76 LEU HD2 H 0.872 0.015 2 875 131 76 LEU C C 175.745 0.000 1 876 131 76 LEU CA C 53.418 0.150 1 877 131 76 LEU CB C 45.170 0.069 1 878 131 76 LEU CG C 27.042 0.017 1 879 131 76 LEU CD1 C 24.683 0.027 1 880 131 76 LEU CD2 C 24.836 0.048 1 881 131 76 LEU N N 130.453 0.019 1 882 132 77 ALA H H 8.867 0.001 1 883 132 77 ALA HA H 4.274 0.005 1 884 132 77 ALA HB H 1.372 0.003 1 885 132 77 ALA C C 176.555 0.000 1 886 132 77 ALA CA C 53.082 0.025 1 887 132 77 ALA CB C 19.072 0.057 1 888 132 77 ALA N N 128.064 0.035 1 889 133 78 TYR H H 8.160 0.005 1 890 133 78 TYR HA H 4.596 0.005 1 891 133 78 TYR HB2 H 2.626 0.003 2 892 133 78 TYR HB3 H 2.626 0.003 2 893 133 78 TYR HD1 H 6.904 0.015 1 894 133 78 TYR HD2 H 6.904 0.015 1 895 133 78 TYR HE1 H 6.668 0.001 1 896 133 78 TYR HE2 H 6.668 0.001 1 897 133 78 TYR C C 174.900 0.000 1 898 133 78 TYR CA C 56.991 0.088 1 899 133 78 TYR CB C 40.784 0.040 1 900 133 78 TYR CD1 C 132.861 0.150 1 901 133 78 TYR CD2 C 132.861 0.150 1 902 133 78 TYR CE1 C 118.117 0.150 1 903 133 78 TYR CE2 C 118.117 0.150 1 904 133 78 TYR N N 124.864 0.150 1 905 134 79 GLU H H 8.010 0.004 1 906 134 79 GLU HA H 4.189 0.003 1 907 134 79 GLU HB2 H 1.844 0.015 2 908 134 79 GLU HB3 H 1.794 0.003 2 909 134 79 GLU HG2 H 2.111 0.007 2 910 134 79 GLU HG3 H 2.068 0.010 2 911 134 79 GLU C C 175.495 0.000 1 912 134 79 GLU CA C 56.716 0.150 1 913 134 79 GLU CB C 30.307 0.083 1 914 134 79 GLU CG C 36.014 0.069 1 915 134 79 GLU N N 123.504 0.150 1 916 135 80 SER H H 8.454 0.009 1 917 135 80 SER HA H 4.618 0.015 1 918 135 80 SER HB2 H 3.851 0.015 2 919 135 80 SER HB3 H 3.790 0.007 2 920 135 80 SER C C 174.542 0.000 1 921 135 80 SER CA C 57.468 0.150 1 922 135 80 SER CB C 64.889 0.012 1 923 135 80 SER N N 118.780 0.062 1 924 136 81 LYS H H 8.502 0.015 1 925 136 81 LYS HA H 4.424 0.005 1 926 136 81 LYS HB2 H 1.849 0.004 2 927 136 81 LYS HB3 H 1.712 0.006 2 928 136 81 LYS HG2 H 1.366 0.007 2 929 136 81 LYS HG3 H 1.366 0.007 2 930 136 81 LYS HD2 H 1.617 0.010 2 931 136 81 LYS HD3 H 1.617 0.010 2 932 136 81 LYS HE2 H 2.935 0.015 2 933 136 81 LYS HE3 H 2.935 0.015 2 934 136 81 LYS C C 176.127 0.000 1 935 136 81 LYS CA C 56.199 0.052 1 936 136 81 LYS CB C 33.274 0.168 1 937 136 81 LYS CG C 24.733 0.150 1 938 136 81 LYS CD C 29.005 0.082 1 939 136 81 LYS CE C 42.180 0.150 1 940 136 81 LYS N N 122.930 0.002 1 941 137 82 ASP H H 8.456 0.015 1 942 137 82 ASP HA H 4.478 0.001 1 943 137 82 ASP HB2 H 2.769 0.006 2 944 137 82 ASP HB3 H 2.641 0.003 2 945 137 82 ASP C C 175.926 0.000 1 946 137 82 ASP CA C 54.466 0.166 1 947 137 82 ASP CB C 40.500 0.159 1 948 137 82 ASP N N 120.951 0.003 1 949 138 83 ASN H H 8.347 0.010 1 950 138 83 ASN HA H 4.550 0.003 1 951 138 83 ASN HB2 H 2.958 0.002 2 952 138 83 ASN HB3 H 2.877 0.015 2 953 138 83 ASN C C 174.565 0.000 1 954 138 83 ASN CA C 54.229 0.122 1 955 138 83 ASN CB C 38.004 0.025 1 956 138 83 ASN N N 114.715 0.150 1 957 139 84 SER H H 8.006 0.002 1 958 139 84 SER HA H 4.649 0.009 1 959 139 84 SER HB2 H 3.777 0.002 2 960 139 84 SER HB3 H 3.777 0.002 2 961 139 84 SER C C 173.567 0.000 1 962 139 84 SER CA C 58.134 0.032 1 963 139 84 SER CB C 64.756 0.033 1 964 139 84 SER N N 114.985 0.012 1 965 140 85 GLN H H 8.656 0.004 1 966 140 85 GLN HA H 4.487 0.003 1 967 140 85 GLN HB2 H 2.153 0.003 2 968 140 85 GLN HB3 H 2.153 0.003 2 969 140 85 GLN HG2 H 2.330 0.002 2 970 140 85 GLN HG3 H 2.330 0.002 2 971 140 85 GLN HE21 H 7.529 0.015 2 972 140 85 GLN HE22 H 6.985 0.015 2 973 140 85 GLN C C 174.245 0.000 1 974 140 85 GLN CA C 55.614 0.032 1 975 140 85 GLN CB C 30.951 0.051 1 976 140 85 GLN CG C 34.321 0.050 1 977 140 85 GLN N N 121.813 0.010 1 978 140 85 GLN NE2 N 113.114 0.017 1 979 141 86 GLN H H 8.252 0.004 1 980 141 86 GLN HA H 5.418 0.016 1 981 141 86 GLN HB2 H 1.886 0.004 2 982 141 86 GLN HB3 H 1.886 0.004 2 983 141 86 GLN HG2 H 2.001 0.004 2 984 141 86 GLN HG3 H 2.001 0.004 2 985 141 86 GLN C C 174.190 0.000 1 986 141 86 GLN CA C 54.360 0.079 1 987 141 86 GLN CB C 32.730 0.150 1 988 141 86 GLN CG C 35.332 0.028 1 989 141 86 GLN N N 121.756 0.017 1 990 142 87 TYR H H 9.150 0.014 1 991 142 87 TYR HA H 5.156 0.005 1 992 142 87 TYR HB2 H 2.703 0.007 2 993 142 87 TYR HB3 H 2.347 0.012 2 994 142 87 TYR HD1 H 6.708 0.002 1 995 142 87 TYR HD2 H 6.708 0.002 1 996 142 87 TYR HE1 H 6.650 0.015 1 997 142 87 TYR HE2 H 6.650 0.015 1 998 142 87 TYR C C 173.976 0.000 1 999 142 87 TYR CA C 56.832 0.019 1 1000 142 87 TYR CB C 42.833 0.099 1 1001 142 87 TYR CD1 C 133.183 0.085 1 1002 142 87 TYR CD2 C 133.183 0.085 1 1003 142 87 TYR CE1 C 117.966 0.150 1 1004 142 87 TYR CE2 C 117.966 0.150 1 1005 142 87 TYR N N 120.361 0.045 1 1006 143 88 LEU H H 9.445 0.015 1 1007 143 88 LEU HA H 4.974 0.004 1 1008 143 88 LEU HB2 H 1.353 0.018 2 1009 143 88 LEU HB3 H 1.722 0.004 2 1010 143 88 LEU HG H 1.387 0.014 1 1011 143 88 LEU HD1 H 0.688 0.001 2 1012 143 88 LEU HD2 H 0.736 0.012 2 1013 143 88 LEU CA C 54.308 0.011 1 1014 143 88 LEU CB C 43.428 0.091 1 1015 143 88 LEU CG C 27.602 0.150 1 1016 143 88 LEU CD1 C 24.058 0.064 1 1017 143 88 LEU CD2 C 25.243 0.074 1 1018 143 88 LEU N N 124.832 0.150 1 1019 144 89 VAL H H 9.494 0.003 1 1020 144 89 VAL HA H 4.919 0.003 1 1021 144 89 VAL HB H 1.877 0.003 1 1022 144 89 VAL HG1 H 0.303 0.002 2 1023 144 89 VAL HG2 H 0.861 0.005 2 1024 144 89 VAL C C 174.714 0.000 1 1025 144 89 VAL CA C 60.887 0.039 1 1026 144 89 VAL CB C 34.271 0.020 1 1027 144 89 VAL CG1 C 20.809 0.008 1 1028 144 89 VAL CG2 C 22.737 0.014 1 1029 144 89 VAL N N 128.899 0.053 1 1030 145 90 THR H H 8.804 0.010 1 1031 145 90 THR HA H 5.374 0.001 1 1032 145 90 THR HB H 3.728 0.004 1 1033 145 90 THR HG2 H 1.060 0.002 1 1034 145 90 THR C C 173.239 0.000 1 1035 145 90 THR CA C 60.506 0.010 1 1036 145 90 THR CB C 71.515 0.130 1 1037 145 90 THR CG2 C 21.408 0.150 1 1038 145 90 THR N N 122.846 0.061 1 1039 146 91 ALA H H 8.445 0.007 1 1040 146 91 ALA HA H 4.921 0.004 1 1041 146 91 ALA HB H 0.778 0.001 1 1042 146 91 ALA CA C 48.639 0.150 1 1043 146 91 ALA CB C 21.494 0.024 1 1044 146 91 ALA N N 126.523 0.056 1 1045 147 92 PRO HA H 4.568 0.008 1 1046 147 92 PRO HB2 H 2.048 0.001 2 1047 147 92 PRO HB3 H 1.614 0.008 2 1048 147 92 PRO HG2 H 2.180 0.004 2 1049 147 92 PRO HG3 H 1.927 0.003 2 1050 147 92 PRO HD2 H 3.795 0.003 2 1051 147 92 PRO HD3 H 3.299 0.005 2 1052 147 92 PRO C C 173.977 0.000 1 1053 147 92 PRO CA C 61.373 0.102 1 1054 147 92 PRO CB C 30.638 0.053 1 1055 147 92 PRO CG C 27.473 0.059 1 1056 147 92 PRO CD C 51.157 0.044 1 1057 148 93 ILE H H 8.545 0.006 1 1058 148 93 ILE HA H 3.936 0.003 1 1059 148 93 ILE HB H 0.506 0.015 1 1060 148 93 ILE HG12 H 0.815 0.014 2 1061 148 93 ILE HG13 H 0.404 0.009 2 1062 148 93 ILE HG2 H 0.477 0.008 1 1063 148 93 ILE HD1 H -0.170 0.002 1 1064 148 93 ILE C C 174.996 0.000 1 1065 148 93 ILE CA C 58.184 0.151 1 1066 148 93 ILE CB C 36.518 0.020 1 1067 148 93 ILE CG1 C 26.907 0.062 1 1068 148 93 ILE CG2 C 18.438 0.013 1 1069 148 93 ILE CD1 C 9.411 0.011 1 1070 148 93 ILE N N 125.991 0.002 1 1071 149 94 HIS H H 8.146 0.004 1 1072 149 94 HIS HA H 5.306 0.005 1 1073 149 94 HIS HB2 H 3.141 0.024 2 1074 149 94 HIS HB3 H 3.015 0.012 2 1075 149 94 HIS HD2 H 7.046 0.015 1 1076 149 94 HIS HE1 H 8.435 0.012 1 1077 149 94 HIS C C 174.810 0.000 1 1078 149 94 HIS CA C 53.605 0.070 1 1079 149 94 HIS CB C 29.057 0.077 1 1080 149 94 HIS CD2 C 120.636 0.091 1 1081 149 94 HIS CE1 C 136.171 0.150 1 1082 149 94 HIS N N 123.690 0.005 1 1083 150 95 GLN H H 8.779 0.010 1 1084 150 95 GLN HA H 5.557 0.002 1 1085 150 95 GLN HB2 H 2.337 0.005 2 1086 150 95 GLN HB3 H 2.050 0.002 2 1087 150 95 GLN HG2 H 2.445 0.012 2 1088 150 95 GLN HG3 H 2.445 0.012 2 1089 150 95 GLN HE21 H 7.692 0.015 2 1090 150 95 GLN HE22 H 6.865 0.015 2 1091 150 95 GLN C C 176.392 0.000 1 1092 150 95 GLN CA C 54.127 0.150 1 1093 150 95 GLN CB C 32.328 0.059 1 1094 150 95 GLN CG C 34.857 0.020 1 1095 150 95 GLN N N 123.731 0.046 1 1096 150 95 GLN NE2 N 109.192 0.150 1 1097 151 96 VAL H H 8.916 0.018 1 1098 151 96 VAL HA H 4.592 0.009 1 1099 151 96 VAL HB H 1.938 0.003 1 1100 151 96 VAL HG1 H 0.729 0.002 2 1101 151 96 VAL HG2 H 0.785 0.015 2 1102 151 96 VAL C C 174.788 0.000 1 1103 151 96 VAL CA C 62.197 0.113 1 1104 151 96 VAL CB C 34.010 0.106 1 1105 151 96 VAL CG1 C 21.625 0.004 1 1106 151 96 VAL CG2 C 20.930 0.028 1 1107 151 96 VAL N N 123.134 0.150 1 1108 152 97 PHE H H 8.886 0.004 1 1109 152 97 PHE HA H 5.294 0.004 1 1110 152 97 PHE HB2 H 3.153 0.002 2 1111 152 97 PHE HB3 H 3.153 0.002 2 1112 152 97 PHE HD1 H 7.221 0.004 1 1113 152 97 PHE HD2 H 7.221 0.004 1 1114 152 97 PHE HE1 H 7.283 0.015 1 1115 152 97 PHE HE2 H 7.283 0.015 1 1116 152 97 PHE C C 175.431 0.000 1 1117 152 97 PHE CA C 55.542 0.030 1 1118 152 97 PHE CB C 40.406 0.030 1 1119 152 97 PHE CD1 C 131.199 0.130 1 1120 152 97 PHE CD2 C 131.199 0.130 1 1121 152 97 PHE CE1 C 130.972 0.150 1 1122 152 97 PHE CE2 C 130.972 0.150 1 1123 152 97 PHE N N 127.880 0.018 1 1124 153 98 ASN H H 9.418 0.002 1 1125 153 98 ASN HA H 4.363 0.001 1 1126 153 98 ASN HB2 H 3.090 0.005 2 1127 153 98 ASN HB3 H 2.536 0.006 2 1128 153 98 ASN HD21 H 7.466 0.001 2 1129 153 98 ASN HD22 H 6.718 0.001 2 1130 153 98 ASN C C 175.548 0.000 1 1131 153 98 ASN CA C 54.139 0.018 1 1132 153 98 ASN CB C 37.346 0.049 1 1133 153 98 ASN N N 126.727 0.004 1 1134 153 98 ASN ND2 N 112.045 0.022 1 1135 154 99 GLY H H 8.583 0.004 1 1136 154 99 GLY HA2 H 4.229 0.002 2 1137 154 99 GLY HA3 H 3.513 0.007 2 1138 154 99 GLY C C 174.190 0.000 1 1139 154 99 GLY CA C 45.521 0.036 1 1140 154 99 GLY N N 103.725 0.015 1 1141 155 100 THR H H 8.032 0.002 1 1142 155 100 THR HA H 4.479 0.005 1 1143 155 100 THR HB H 4.224 0.001 1 1144 155 100 THR HG2 H 1.248 0.002 1 1145 155 100 THR C C 173.624 0.000 1 1146 155 100 THR CA C 62.030 0.051 1 1147 155 100 THR CB C 70.077 0.076 1 1148 155 100 THR CG2 C 21.788 0.033 1 1149 155 100 THR N N 118.360 0.004 1 1150 156 101 LYS H H 8.878 0.008 1 1151 156 101 LYS HA H 4.616 0.011 1 1152 156 101 LYS HB2 H 1.915 0.001 2 1153 156 101 LYS HB3 H 1.798 0.003 2 1154 156 101 LYS HG2 H 1.568 0.015 2 1155 156 101 LYS HG3 H 1.413 0.015 2 1156 156 101 LYS HD2 H 1.721 0.015 2 1157 156 101 LYS HD3 H 1.721 0.015 2 1158 156 101 LYS HE2 H 2.975 0.015 2 1159 156 101 LYS HE3 H 2.975 0.015 2 1160 156 101 LYS C C 175.748 0.000 1 1161 156 101 LYS CA C 57.299 0.150 1 1162 156 101 LYS CB C 33.389 0.040 1 1163 156 101 LYS CG C 25.315 0.104 1 1164 156 101 LYS CD C 29.406 0.150 1 1165 156 101 LYS N N 128.836 0.038 1 1166 157 102 ASN H H 8.833 0.007 1 1167 157 102 ASN HA H 4.923 0.007 1 1168 157 102 ASN HB2 H 2.745 0.007 2 1169 157 102 ASN HB3 H 2.637 0.003 2 1170 157 102 ASN HD21 H 7.356 0.001 2 1171 157 102 ASN HD22 H 6.594 0.015 2 1172 157 102 ASN C C 172.364 0.000 1 1173 157 102 ASN CA C 53.200 0.030 1 1174 157 102 ASN CB C 41.104 0.037 1 1175 157 102 ASN N N 122.957 0.006 1 1176 157 102 ASN ND2 N 111.903 0.029 1 1177 158 103 ASP H H 8.401 0.007 1 1178 158 103 ASP HA H 5.572 0.001 1 1179 158 103 ASP HB2 H 2.675 0.003 2 1180 158 103 ASP HB3 H 2.552 0.006 2 1181 158 103 ASP C C 174.883 0.000 1 1182 158 103 ASP CA C 53.541 0.058 1 1183 158 103 ASP CB C 43.016 0.070 1 1184 158 103 ASP N N 124.870 0.001 1 1185 159 104 PHE H H 8.253 0.003 1 1186 159 104 PHE HA H 4.880 0.002 1 1187 159 104 PHE HB2 H 2.946 0.002 2 1188 159 104 PHE HB3 H 3.095 0.007 2 1189 159 104 PHE HD1 H 6.769 0.004 1 1190 159 104 PHE HD2 H 6.769 0.004 1 1191 159 104 PHE HE1 H 6.962 0.005 1 1192 159 104 PHE HE2 H 6.962 0.005 1 1193 159 104 PHE HZ H 7.040 0.015 1 1194 159 104 PHE C C 172.133 0.000 1 1195 159 104 PHE CA C 55.683 0.023 1 1196 159 104 PHE CB C 40.148 0.091 1 1197 159 104 PHE CD1 C 132.614 0.021 1 1198 159 104 PHE CD2 C 132.614 0.021 1 1199 159 104 PHE CE1 C 130.717 0.064 1 1200 159 104 PHE CE2 C 130.717 0.064 1 1201 159 104 PHE CZ C 129.254 0.150 1 1202 159 104 PHE N N 119.907 0.025 1 1203 160 105 GLU H H 8.561 0.012 1 1204 160 105 GLU HA H 4.903 0.003 1 1205 160 105 GLU HB2 H 1.772 0.013 2 1206 160 105 GLU HB3 H 1.707 0.009 2 1207 160 105 GLU HG2 H 1.978 0.003 2 1208 160 105 GLU HG3 H 1.804 0.009 2 1209 160 105 GLU C C 176.102 0.000 1 1210 160 105 GLU CA C 54.751 0.086 1 1211 160 105 GLU CB C 32.178 0.057 1 1212 160 105 GLU CG C 37.026 0.017 1 1213 160 105 GLU N N 120.099 0.024 1 1214 161 106 ILE H H 8.471 0.005 1 1215 161 106 ILE HA H 4.613 0.002 1 1216 161 106 ILE HB H 1.667 0.009 1 1217 161 106 ILE HG12 H 1.462 0.005 2 1218 161 106 ILE HG13 H 1.095 0.002 2 1219 161 106 ILE HG2 H 0.913 0.002 1 1220 161 106 ILE HD1 H 0.705 0.004 1 1221 161 106 ILE C C 173.740 0.000 1 1222 161 106 ILE CA C 59.462 0.043 1 1223 161 106 ILE CB C 40.883 0.091 1 1224 161 106 ILE CG1 C 27.840 0.096 1 1225 161 106 ILE CG2 C 17.815 0.052 1 1226 161 106 ILE CD1 C 13.977 0.090 1 1227 161 106 ILE N N 122.804 0.013 1 1228 162 107 ASN H H 8.466 0.007 1 1229 162 107 ASN HA H 5.823 0.008 1 1230 162 107 ASN HB2 H 2.780 0.004 2 1231 162 107 ASN HB3 H 2.235 0.005 2 1232 162 107 ASN HD21 H 7.408 0.002 2 1233 162 107 ASN HD22 H 7.141 0.001 2 1234 162 107 ASN C C 174.584 0.000 1 1235 162 107 ASN CA C 52.446 0.018 1 1236 162 107 ASN CB C 41.921 0.046 1 1237 162 107 ASN N N 123.909 0.042 1 1238 162 107 ASN ND2 N 114.685 0.021 1 1239 163 108 GLN H H 9.396 0.005 1 1240 163 108 GLN HA H 5.338 0.006 1 1241 163 108 GLN HB2 H 1.969 0.015 2 1242 163 108 GLN HB3 H 1.685 0.006 2 1243 163 108 GLN HG2 H 2.382 0.009 2 1244 163 108 GLN HG3 H 2.382 0.009 2 1245 163 108 GLN HE21 H 7.877 0.001 2 1246 163 108 GLN HE22 H 6.774 0.001 2 1247 163 108 GLN C C 173.076 0.000 1 1248 163 108 GLN CA C 54.209 0.037 1 1249 163 108 GLN CB C 33.808 0.149 1 1250 163 108 GLN CG C 35.416 0.034 1 1251 163 108 GLN N N 119.845 0.014 1 1252 163 108 GLN NE2 N 114.045 0.040 1 1253 164 109 LEU H H 9.064 0.014 1 1254 164 109 LEU HA H 5.189 0.006 1 1255 164 109 LEU HB2 H 1.473 0.007 2 1256 164 109 LEU HB3 H 1.317 0.004 2 1257 164 109 LEU HG H 1.304 0.004 1 1258 164 109 LEU HD1 H 0.579 0.001 2 1259 164 109 LEU HD2 H 0.579 0.001 2 1260 164 109 LEU C C 176.557 0.000 1 1261 164 109 LEU CA C 53.564 0.056 1 1262 164 109 LEU CB C 43.947 0.171 1 1263 164 109 LEU CG C 27.085 0.040 1 1264 164 109 LEU CD1 C 24.456 0.005 1 1265 164 109 LEU CD2 C 24.456 0.005 1 1266 164 109 LEU N N 123.502 0.018 1 1267 165 110 ILE H H 9.550 0.011 1 1268 165 110 ILE HA H 5.095 0.008 1 1269 165 110 ILE HB H 1.962 0.003 1 1270 165 110 ILE HG12 H 1.500 0.005 2 1271 165 110 ILE HG13 H 1.500 0.005 2 1272 165 110 ILE HG2 H 0.945 0.001 1 1273 165 110 ILE HD1 H 0.942 0.002 1 1274 165 110 ILE C C 174.887 0.000 1 1275 165 110 ILE CA C 57.672 0.040 1 1276 165 110 ILE CB C 41.154 0.076 1 1277 165 110 ILE CG1 C 28.329 0.054 1 1278 165 110 ILE CG2 C 18.869 0.046 1 1279 165 110 ILE CD1 C 12.005 0.038 1 1280 165 110 ILE N N 127.435 0.017 1 1281 166 111 GLN H H 8.149 0.005 1 1282 166 111 GLN HA H 5.355 0.008 1 1283 166 111 GLN HB2 H 2.053 0.003 2 1284 166 111 GLN HB3 H 2.053 0.003 2 1285 166 111 GLN HG2 H 2.100 0.015 2 1286 166 111 GLN HG3 H 2.292 0.001 2 1287 166 111 GLN HE21 H 7.353 0.015 2 1288 166 111 GLN HE22 H 6.864 0.002 2 1289 166 111 GLN CA C 54.232 0.054 1 1290 166 111 GLN CB C 32.315 0.068 1 1291 166 111 GLN CG C 34.542 0.087 1 1292 166 111 GLN N N 125.332 0.008 1 1293 166 111 GLN NE2 N 111.477 0.001 1 1294 167 112 ILE HA H 5.217 0.009 1 1295 167 112 ILE HB H 1.698 0.015 1 1296 167 112 ILE HG12 H 1.495 0.007 2 1297 167 112 ILE HG13 H 1.046 0.007 2 1298 167 112 ILE HG2 H 0.782 0.005 1 1299 167 112 ILE HD1 H 0.670 0.006 1 1300 167 112 ILE C C 175.329 0.000 1 1301 167 112 ILE CA C 59.019 0.047 1 1302 167 112 ILE CB C 41.409 0.031 1 1303 167 112 ILE CG1 C 28.423 0.080 1 1304 167 112 ILE CG2 C 16.537 0.150 1 1305 167 112 ILE CD1 C 13.197 0.036 1 1306 168 113 LYS H H 8.830 0.006 1 1307 168 113 LYS HA H 4.534 0.003 1 1308 168 113 LYS HB2 H 1.727 0.005 2 1309 168 113 LYS HB3 H 1.727 0.005 2 1310 168 113 LYS HG2 H 1.466 0.005 2 1311 168 113 LYS HG3 H 1.356 0.001 2 1312 168 113 LYS HD2 H 1.665 0.010 2 1313 168 113 LYS HD3 H 1.665 0.010 2 1314 168 113 LYS HE2 H 2.936 0.002 2 1315 168 113 LYS HE3 H 2.936 0.002 2 1316 168 113 LYS C C 176.181 0.000 1 1317 168 113 LYS CA C 56.233 0.087 1 1318 168 113 LYS CB C 36.293 0.021 1 1319 168 113 LYS CG C 25.197 0.154 1 1320 168 113 LYS CD C 29.595 0.078 1 1321 168 113 LYS CE C 42.226 0.150 1 1322 168 113 LYS N N 126.961 0.022 1 1323 169 114 ASN H H 9.571 0.007 1 1324 169 114 ASN HA H 4.289 0.006 1 1325 169 114 ASN HB2 H 2.932 0.004 2 1326 169 114 ASN HB3 H 2.758 0.002 2 1327 169 114 ASN HD21 H 7.551 0.015 2 1328 169 114 ASN HD22 H 6.952 0.015 2 1329 169 114 ASN C C 173.832 0.000 1 1330 169 114 ASN CA C 54.619 0.023 1 1331 169 114 ASN CB C 37.230 0.085 1 1332 169 114 ASN N N 125.520 0.069 1 1333 169 114 ASN ND2 N 113.137 0.045 1 1334 170 115 GLN H H 8.685 0.004 1 1335 170 115 GLN HA H 3.454 0.002 1 1336 170 115 GLN HB2 H 2.286 0.014 2 1337 170 115 GLN HB3 H 2.286 0.014 2 1338 170 115 GLN HG2 H 2.252 0.001 2 1339 170 115 GLN HG3 H 2.199 0.001 2 1340 170 115 GLN HE21 H 7.557 0.001 2 1341 170 115 GLN HE22 H 6.718 0.001 2 1342 170 115 GLN C C 173.039 0.000 1 1343 170 115 GLN CA C 57.585 0.091 1 1344 170 115 GLN CB C 26.689 0.049 1 1345 170 115 GLN CG C 34.907 0.071 1 1346 170 115 GLN N N 107.459 0.009 1 1347 170 115 GLN NE2 N 111.751 0.010 1 1348 171 116 LYS H H 7.446 0.007 1 1349 171 116 LYS HA H 4.695 0.008 1 1350 171 116 LYS HB2 H 1.649 0.008 2 1351 171 116 LYS HB3 H 1.341 0.007 2 1352 171 116 LYS HG2 H 1.406 0.003 2 1353 171 116 LYS HG3 H 1.215 0.007 2 1354 171 116 LYS HD2 H 1.393 0.005 2 1355 171 116 LYS HD3 H 1.393 0.005 2 1356 171 116 LYS HE2 H 2.883 0.001 2 1357 171 116 LYS HE3 H 2.883 0.001 2 1358 171 116 LYS C C 175.378 0.000 1 1359 171 116 LYS CA C 54.266 0.013 1 1360 171 116 LYS CB C 37.416 0.094 1 1361 171 116 LYS CG C 25.518 0.093 1 1362 171 116 LYS CD C 29.356 0.039 1 1363 171 116 LYS CE C 42.541 0.029 1 1364 171 116 LYS N N 115.014 0.150 1 1365 172 117 ILE H H 9.189 0.007 1 1366 172 117 ILE HA H 4.430 0.006 1 1367 172 117 ILE HB H 1.484 0.001 1 1368 172 117 ILE HG12 H 1.580 0.002 2 1369 172 117 ILE HG13 H 0.695 0.015 2 1370 172 117 ILE HG2 H 0.665 0.011 1 1371 172 117 ILE HD1 H 0.316 0.002 1 1372 172 117 ILE C C 175.904 0.000 1 1373 172 117 ILE CA C 62.204 0.150 1 1374 172 117 ILE CB C 38.751 0.150 1 1375 172 117 ILE CG1 C 28.070 0.080 1 1376 172 117 ILE CG2 C 17.322 0.150 1 1377 172 117 ILE CD1 C 14.102 0.019 1 1378 172 117 ILE N N 122.299 0.150 1 1379 173 118 THR H H 8.915 0.003 1 1380 173 118 THR HA H 5.180 0.006 1 1381 173 118 THR HB H 4.211 0.015 1 1382 173 118 THR HG2 H 1.198 0.001 1 1383 173 118 THR C C 176.018 0.000 1 1384 173 118 THR CA C 61.150 0.150 1 1385 173 118 THR CB C 69.573 0.150 1 1386 173 118 THR CG2 C 23.286 0.080 1 1387 173 118 THR N N 118.899 0.011 1 1388 174 119 GLN H H 7.428 0.001 1 1389 174 119 GLN HA H 4.247 0.003 1 1390 174 119 GLN HB2 H 1.941 0.002 2 1391 174 119 GLN HB3 H 1.841 0.005 2 1392 174 119 GLN HG2 H 2.249 0.015 2 1393 174 119 GLN HG3 H 2.249 0.015 2 1394 174 119 GLN HE21 H 7.237 0.015 2 1395 174 119 GLN HE22 H 6.715 0.001 2 1396 174 119 GLN C C 173.439 0.000 1 1397 174 119 GLN CA C 55.957 0.150 1 1398 174 119 GLN CB C 32.835 0.067 1 1399 174 119 GLN CG C 34.075 0.002 1 1400 174 119 GLN N N 120.790 0.003 1 1401 174 119 GLN NE2 N 110.862 0.031 1 1402 175 120 ARG H H 9.004 0.019 1 1403 175 120 ARG HA H 5.075 0.005 1 1404 175 120 ARG HB2 H 1.756 0.007 2 1405 175 120 ARG HB3 H 1.342 0.015 2 1406 175 120 ARG HG2 H 1.412 0.003 2 1407 175 120 ARG HG3 H 1.242 0.004 2 1408 175 120 ARG HD2 H 3.270 0.007 2 1409 175 120 ARG HD3 H 2.709 0.005 2 1410 175 120 ARG HE H 7.154 0.015 1 1411 175 120 ARG C C 174.257 0.000 1 1412 175 120 ARG CA C 55.523 0.096 1 1413 175 120 ARG CB C 33.723 0.086 1 1414 175 120 ARG CG C 27.343 0.090 1 1415 175 120 ARG CD C 44.734 0.101 1 1416 175 120 ARG N N 125.126 0.063 1 1417 175 120 ARG NE N 83.613 0.007 1 1418 176 121 THR H H 8.852 0.007 1 1419 176 121 THR HA H 4.720 0.003 1 1420 176 121 THR HB H 3.936 0.015 1 1421 176 121 THR HG2 H 1.208 0.001 1 1422 176 121 THR C C 173.928 0.000 1 1423 176 121 THR CA C 60.976 0.114 1 1424 176 121 THR CB C 71.714 0.150 1 1425 176 121 THR CG2 C 21.736 0.079 1 1426 176 121 THR N N 121.793 0.150 1 1427 177 122 THR H H 9.248 0.005 1 1428 177 122 THR HA H 4.508 0.003 1 1429 177 122 THR HB H 4.109 0.003 1 1430 177 122 THR HG2 H 1.333 0.001 1 1431 177 122 THR C C 173.411 0.000 1 1432 177 122 THR CA C 64.642 0.043 1 1433 177 122 THR CB C 69.140 0.050 1 1434 177 122 THR CG2 C 22.804 0.012 1 1435 177 122 THR N N 125.706 0.021 1 1436 178 123 ILE H H 8.322 0.007 1 1437 178 123 ILE HA H 4.426 0.008 1 1438 178 123 ILE HB H 1.667 0.001 1 1439 178 123 ILE HG12 H 1.213 0.015 2 1440 178 123 ILE HG13 H 0.906 0.006 2 1441 178 123 ILE HG2 H 0.750 0.015 1 1442 178 123 ILE HD1 H 0.667 0.001 1 1443 178 123 ILE C C 174.415 0.000 1 1444 178 123 ILE CA C 59.717 0.150 1 1445 178 123 ILE CB C 40.019 0.030 1 1446 178 123 ILE CG1 C 26.782 0.039 1 1447 178 123 ILE CG2 C 17.438 0.007 1 1448 178 123 ILE CD1 C 13.204 0.032 1 1449 178 123 ILE N N 126.184 0.006 1 1450 179 124 GLN H H 8.408 0.015 1 1451 179 124 GLN HA H 4.470 0.003 1 1452 179 124 GLN HB2 H 2.037 0.001 2 1453 179 124 GLN HB3 H 1.907 0.001 2 1454 179 124 GLN HG2 H 2.306 0.002 2 1455 179 124 GLN HG3 H 2.306 0.002 2 1456 179 124 GLN HE21 H 7.497 0.003 2 1457 179 124 GLN HE22 H 6.824 0.003 2 1458 179 124 GLN C C 175.358 0.000 1 1459 179 124 GLN CA C 54.836 0.083 1 1460 179 124 GLN CB C 29.464 0.051 1 1461 179 124 GLN CG C 33.651 0.102 1 1462 179 124 GLN N N 124.104 0.045 1 1463 179 124 GLN NE2 N 112.305 0.055 1 1464 180 125 LEU H H 8.479 0.005 1 1465 180 125 LEU HA H 4.381 0.009 1 1466 180 125 LEU HB2 H 1.558 0.013 2 1467 180 125 LEU HB3 H 1.558 0.013 2 1468 180 125 LEU HG H 1.534 0.011 1 1469 180 125 LEU HD1 H 0.829 0.002 2 1470 180 125 LEU HD2 H 0.778 0.002 2 1471 180 125 LEU C C 177.652 0.000 1 1472 180 125 LEU CA C 54.999 0.150 1 1473 180 125 LEU CB C 42.647 0.017 1 1474 180 125 LEU CG C 27.155 0.015 1 1475 180 125 LEU CD1 C 25.056 0.034 1 1476 180 125 LEU CD2 C 23.385 0.040 1 1477 180 125 LEU N N 125.429 0.014 1 1478 181 126 GLY H H 8.457 0.015 1 1479 181 126 GLY HA2 H 3.955 0.002 2 1480 181 126 GLY HA3 H 3.955 0.002 2 1481 181 126 GLY C C 173.832 0.000 1 1482 181 126 GLY CA C 45.186 0.017 1 1483 181 126 GLY N N 110.057 0.007 1 1484 182 127 GLU H H 8.218 0.004 1 1485 182 127 GLU HA H 4.323 0.005 1 1486 182 127 GLU HB2 H 2.079 0.003 2 1487 182 127 GLU HB3 H 1.876 0.004 2 1488 182 127 GLU HG2 H 2.220 0.003 2 1489 182 127 GLU HG3 H 2.220 0.003 2 1490 182 127 GLU C C 175.629 0.000 1 1491 182 127 GLU CB C 30.579 0.114 1 1492 182 127 GLU CG C 36.206 0.123 1 1493 182 127 GLU N N 120.671 0.037 1 1494 183 128 GLU H H 8.061 0.001 1 1495 183 128 GLU HA H 4.079 0.008 1 1496 183 128 GLU HB2 H 2.011 0.006 2 1497 183 128 GLU HB3 H 1.864 0.007 2 1498 183 128 GLU HG2 H 2.184 0.015 2 1499 183 128 GLU HG3 H 2.184 0.015 2 1500 183 128 GLU CA C 58.105 0.150 1 1501 183 128 GLU CB C 30.989 0.080 1 1502 183 128 GLU CG C 36.505 0.150 1 1503 183 128 GLU N N 126.785 0.072 1 stop_ save_