data_6476 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Full 1H, 13C and 15N Chemical Shift Assignments for the GII loop mutant domain (GII-L) of the yeast linker histone, Hho1p ; _BMRB_accession_number 6476 _BMRB_flat_file_name bmr6476.str _Entry_type original _Submission_date 2005-02-01 _Accession_date 2005-02-01 _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 Sanderson Andrew . . 2 Stott Katherine . . 3 Stevens Timothy J. . 4 Thomas Jean O. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 540 "13C chemical shifts" 403 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-09-22 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 6161 'GI domain of Hho1p' 6162 'GII domain of Hho1p' stop_ _Original_release_date 2005-09-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Engineering the structural stability and functional properties of the GI domain into the intrinsically unfolded GII domain of the yeast linker histone Hho1p. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15878177 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sanderson Andrew . . 2 Stott Katherine . . 3 Stevens Timothy J. . 4 Thomas Jean O. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 349 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 608 _Page_last 620 _Year 2005 _Details . loop_ _Keyword NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'GII loop mutant, GII-L' _Abbreviation_common 'GII loop mutant, GII-L' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GII-L $GII-L stop_ _System_molecular_weight 9537 _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_GII-L _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GII-L _Abbreviation_common GII-L _Molecular_mass 9537 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; KASSPSSLTYKEMILKSMPQ LNDGKGSSRIVLKKYVKDTY PIVGSASNFDYLFNSAIKKC VENGELVQPKGPSGIIKLNK KKVKLST ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 171 LYS 2 172 ALA 3 173 SER 4 174 SER 5 175 PRO 6 176 SER 7 177 SER 8 178 LEU 9 179 THR 10 180 TYR 11 181 LYS 12 182 GLU 13 183 MET 14 184 ILE 15 185 LEU 16 186 LYS 17 187 SER 18 188 MET 19 189 PRO 20 190 GLN 21 191 LEU 22 192 ASN 23 193 ASP 24 194 GLY 25 195 LYS 26 196 GLY 27 197 SER 28 198 SER 29 199 ARG 30 200 ILE 31 201 VAL 32 202 LEU 33 203 LYS 34 204 LYS 35 205 TYR 36 206 VAL 37 207 LYS 38 208 ASP 39 209 THR 40 210 TYR 41 211 PRO 42 212 ILE 43 213 VAL 44 214 GLY 45 215 SER 46 216 ALA 47 217 SER 48 218 ASN 49 219 PHE 50 220 ASP 51 221 TYR 52 222 LEU 53 223 PHE 54 224 ASN 55 225 SER 56 226 ALA 57 227 ILE 58 228 LYS 59 229 LYS 60 230 CYS 61 231 VAL 62 232 GLU 63 233 ASN 64 234 GLY 65 235 GLU 66 236 LEU 67 237 VAL 68 238 GLN 69 239 PRO 70 240 LYS 71 241 GLY 72 242 PRO 73 243 SER 74 244 GLY 75 245 ILE 76 246 ILE 77 247 LYS 78 248 LEU 79 249 ASN 80 250 LYS 81 251 LYS 82 252 LYS 83 253 VAL 84 254 LYS 85 255 LEU 86 256 SER 87 257 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-02 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 1YQA "Engineering The Structural Stability And Functional Properties Of The Gi Domain Into The Intrinsically Unfolded Gii Domain Of T" 100.00 87 100.00 100.00 3.49e-53 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GII-L 'Baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name $GII-L 'recombinant technology' 'E. coli' Escherichia coli BL21 DE3 Plasmid pET17b 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $GII-L 1 mM . . '[U-13C; U-15N]' 'sodium phosphate buffer' 100 mM . . . EDTA 1 mM . . . DTT . mM 1 2 [U-2H] stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectormeter_1 _Saveframe_category NMR_spectrometer _Manufacturer Burker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_CBCACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_(H)CC(CO)NH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)NH-TOCSY _Sample_label $sample_1 save_ save_TOCSY-15N-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-15N-HSQC _Sample_label $sample_1 save_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_NOESY-15N-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-15N-HSQC _Sample_label $sample_1 save_ save_NOESY-13C-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-13C-HSQC _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-13C-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 pH temperature 288 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name GII-L _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 LYS C C 177.034 0.000 1 2 . 1 LYS CB C 33.036 0.048 1 3 . 1 LYS CA C 56.093 0.039 1 4 . 1 LYS CG C 24.525 0.010 1 5 . 1 LYS CE C 41.971 0.043 1 6 . 1 LYS CD C 29.068 0.051 1 7 . 1 LYS HA H 4.321 0.015 1 8 . 1 LYS HD3 H 1.664 0.006 1 9 . 1 LYS HD2 H 1.664 0.006 1 10 . 1 LYS HE2 H 2.968 0.009 1 11 . 1 LYS HE3 H 2.968 0.009 1 12 . 1 LYS HG2 H 1.422 0.015 1 13 . 1 LYS HG3 H 1.422 0.015 1 14 . 1 LYS HB3 H 1.775 0.008 1 15 . 1 LYS HB2 H 1.775 0.008 1 16 . 2 ALA C C 178.739 0.000 1 17 . 2 ALA H H 8.622 0.005 1 18 . 2 ALA CA C 52.270 0.034 1 19 . 2 ALA N N 108.894 0.011 1 20 . 2 ALA CB C 19.236 0.037 1 21 . 2 ALA HA H 4.335 0.008 1 22 . 2 ALA HB H 1.398 0.010 1 23 . 3 SER C C 175.308 0.000 1 24 . 3 SER H H 8.455 0.002 1 25 . 3 SER CA C 58.087 0.020 1 26 . 3 SER N N 115.493 0.021 1 27 . 3 SER CB C 63.760 0.015 1 28 . 3 SER HA H 4.449 0.007 1 29 . 3 SER HB3 H 3.850 0.004 1 30 . 3 SER HB2 H 3.850 0.004 1 31 . 4 SER H H 8.456 0.005 1 32 . 4 SER CA C 56.329 0.039 1 33 . 4 SER N N 118.533 0.026 1 34 . 4 SER CB C 63.203 0.060 1 35 . 4 SER HA H 4.796 0.009 1 36 . 4 SER HB3 H 3.857 0.005 1 37 . 4 SER HB2 H 3.857 0.005 1 38 . 5 PRO C C 178.078 0.000 1 39 . 5 PRO HA H 4.472 0.006 1 40 . 5 PRO HD3 H 3.836 0.006 2 41 . 5 PRO HD2 H 3.738 0.006 2 42 . 5 PRO CB C 32.099 0.034 1 43 . 5 PRO CA C 63.389 0.049 1 44 . 5 PRO CG C 27.252 0.034 1 45 . 5 PRO HG3 H 2.034 0.005 1 46 . 5 PRO CD C 50.625 0.032 1 47 . 5 PRO HG2 H 2.034 0.005 1 48 . 5 PRO HB3 H 1.963 0.004 2 49 . 5 PRO HB2 H 2.325 0.003 2 50 . 6 SER C C 175.717 0.000 1 51 . 6 SER H H 8.484 0.001 1 52 . 6 SER CA C 58.285 0.004 1 53 . 6 SER N N 115.448 0.001 1 54 . 6 SER CB C 63.731 0.002 1 55 . 6 SER HA H 4.471 0.000 1 56 . 6 SER HB3 H 3.880 0.000 1 57 . 6 SER HB2 H 3.880 0.000 1 58 . 7 SER C C 175.299 0.000 1 59 . 7 SER H H 8.394 0.002 1 60 . 7 SER CA C 58.290 0.005 1 61 . 7 SER N N 117.668 0.010 1 62 . 7 SER CB C 63.719 0.004 1 63 . 7 SER HA H 4.451 0.000 1 64 . 7 SER HB3 H 3.852 0.000 1 65 . 7 SER HB2 H 3.852 0.000 1 66 . 8 LEU C C 178.722 0.000 1 67 . 8 LEU CB C 43.446 0.044 1 68 . 8 LEU CA C 54.840 0.058 1 69 . 8 LEU CG C 27.109 0.033 1 70 . 8 LEU N N 123.290 0.002 1 71 . 8 LEU CD1 C 23.623 0.044 1 72 . 8 LEU CD2 C 25.638 0.009 1 73 . 8 LEU HA H 4.502 0.009 1 74 . 8 LEU HG H 1.625 0.004 1 75 . 8 LEU H H 8.043 0.004 1 76 . 8 LEU HB3 H 1.429 0.008 1 77 . 8 LEU HB2 H 1.429 0.008 1 78 . 8 LEU HD2 H 0.779 0.006 1 79 . 8 LEU HD1 H 0.776 0.008 1 80 . 9 THR C C 176.825 0.000 1 81 . 9 THR HA H 4.392 0.009 1 82 . 9 THR H H 8.628 0.008 1 83 . 9 THR CA C 61.048 0.032 1 84 . 9 THR N N 112.776 0.004 1 85 . 9 THR CB C 70.774 0.057 1 86 . 9 THR HB H 4.666 0.011 1 87 . 9 THR CG2 C 21.765 0.025 1 88 . 9 THR HG2 H 1.334 0.009 1 89 . 10 TYR C C 179.074 0.000 1 90 . 10 TYR CE1 C 118.888 0.095 1 91 . 10 TYR CB C 38.143 0.030 1 92 . 10 TYR CA C 62.928 0.035 1 93 . 10 TYR N N 121.008 0.004 1 94 . 10 TYR CE2 C 118.888 0.095 1 95 . 10 TYR CD2 C 130.856 0.099 1 96 . 10 TYR HA H 3.993 0.003 1 97 . 10 TYR CD1 C 130.856 0.099 1 98 . 10 TYR H H 8.932 0.004 1 99 . 10 TYR HB3 H 2.950 0.007 2 100 . 10 TYR HB2 H 2.390 0.007 2 101 . 10 TYR HE1 H 6.693 0.004 1 102 . 10 TYR HD1 H 6.922 0.003 1 103 . 11 LYS C C 178.300 0.000 1 104 . 11 LYS CB C 32.174 0.065 1 105 . 11 LYS CA C 60.639 0.018 1 106 . 11 LYS CG C 25.003 0.040 1 107 . 11 LYS CD C 29.688 0.009 1 108 . 11 LYS CE C 41.645 0.024 1 109 . 11 LYS N N 117.721 0.006 1 110 . 11 LYS HA H 3.570 0.008 1 111 . 11 LYS HD3 H 1.628 0.005 1 112 . 11 LYS HD2 H 1.628 0.005 1 113 . 11 LYS HE2 H 2.863 0.003 1 114 . 11 LYS HE3 H 2.863 0.003 1 115 . 11 LYS HG2 H 1.139 0.011 2 116 . 11 LYS HG3 H 1.217 0.015 2 117 . 11 LYS H H 8.463 0.006 1 118 . 11 LYS HB3 H 1.885 0.005 2 119 . 11 LYS HB2 H 1.631 0.006 2 120 . 12 GLU C C 174.524 0.000 1 121 . 12 GLU H H 7.618 0.005 1 122 . 12 GLU CA C 59.350 0.060 1 123 . 12 GLU N N 116.425 0.022 1 124 . 12 GLU HB3 H 2.201 0.011 1 125 . 12 GLU CB C 30.248 0.052 1 126 . 12 GLU HA H 3.869 0.006 1 127 . 12 GLU HB2 H 2.193 0.007 2 128 . 13 MET C C 179.974 0.000 1 129 . 13 MET CB C 33.830 0.038 1 130 . 13 MET CA C 60.097 0.031 1 131 . 13 MET HG2 H 2.104 0.003 2 132 . 13 MET HG3 H 0.927 0.003 2 133 . 13 MET CE C 16.642 0.000 1 134 . 13 MET N N 116.926 0.041 1 135 . 13 MET H H 8.216 0.018 1 136 . 13 MET CG C 32.825 0.013 1 137 . 13 MET HA H 3.616 0.008 1 138 . 13 MET HB3 H 1.510 0.010 2 139 . 13 MET HB2 H 1.974 0.007 2 140 . 13 MET HE H 2.102 0.000 1 141 . 14 ILE C C 178.758 0.000 1 142 . 14 ILE CB C 38.218 0.039 1 143 . 14 ILE CA C 66.169 0.044 1 144 . 14 ILE N N 120.085 0.010 1 145 . 14 ILE CG1 C 30.662 0.053 1 146 . 14 ILE CD1 C 14.744 0.022 1 147 . 14 ILE HB H 1.904 0.006 1 148 . 14 ILE CG2 C 17.699 0.050 1 149 . 14 ILE HA H 3.532 0.008 1 150 . 14 ILE HG12 H 0.893 0.008 1 151 . 14 ILE HG13 H 1.782 0.016 1 152 . 14 ILE H H 8.240 0.004 1 153 . 14 ILE HG2 H 0.786 0.007 1 154 . 14 ILE HD1 H 0.488 0.006 1 155 . 15 LEU C C 181.353 0.000 1 156 . 15 LEU CB C 40.142 0.035 1 157 . 15 LEU CA C 58.407 0.070 1 158 . 15 LEU CG C 26.490 0.033 1 159 . 15 LEU N N 118.413 0.021 1 160 . 15 LEU CD1 C 22.147 0.013 1 161 . 15 LEU CD2 C 25.771 0.080 1 162 . 15 LEU HA H 3.933 0.007 1 163 . 15 LEU HG H 1.885 0.008 1 164 . 15 LEU H H 8.681 0.005 1 165 . 15 LEU HB3 H 1.845 0.025 1 166 . 15 LEU HB2 H 1.364 0.022 1 167 . 15 LEU HD2 H 0.785 0.001 1 168 . 15 LEU HD1 H 0.732 0.003 1 169 . 16 LYS C C 179.868 0.000 1 170 . 16 LYS CB C 32.601 0.035 1 171 . 16 LYS CA C 58.416 0.103 1 172 . 16 LYS CG C 25.607 0.026 1 173 . 16 LYS CD C 29.048 0.017 1 174 . 16 LYS CE C 41.948 0.012 1 175 . 16 LYS N N 116.756 0.022 1 176 . 16 LYS HA H 4.117 0.008 1 177 . 16 LYS HD3 H 1.637 0.009 1 178 . 16 LYS HD2 H 1.637 0.009 1 179 . 16 LYS HE2 H 2.957 0.007 2 180 . 16 LYS HE3 H 2.976 0.026 2 181 . 16 LYS HG2 H 1.548 0.028 1 182 . 16 LYS HG3 H 1.548 0.028 1 183 . 16 LYS H H 8.537 0.004 1 184 . 16 LYS HB3 H 1.998 0.000 1 185 . 16 LYS HB2 H 1.934 0.021 1 186 . 17 SER C C 175.973 0.000 1 187 . 17 SER H H 7.441 0.004 1 188 . 17 SER CA C 61.625 0.031 1 189 . 17 SER N N 113.691 0.036 1 190 . 17 SER CB C 63.256 0.002 1 191 . 17 SER HA H 4.391 0.005 1 192 . 17 SER HG H 5.772 0.000 1 193 . 17 SER HB3 H 4.148 0.007 1 194 . 17 SER HB2 H 4.148 0.007 1 195 . 18 MET CB C 28.972 0.036 1 196 . 18 MET CA C 58.002 0.041 1 197 . 18 MET HG2 H 2.803 0.007 2 198 . 18 MET HG3 H 2.463 0.010 2 199 . 18 MET CE C 16.129 0.000 1 200 . 18 MET N N 117.650 0.009 1 201 . 18 MET H H 7.465 0.004 1 202 . 18 MET CG C 32.023 0.079 1 203 . 18 MET HA H 4.408 0.006 1 204 . 18 MET HB3 H 2.193 0.002 2 205 . 18 MET HB2 H 1.924 0.008 2 206 . 18 MET HE H 1.913 0.000 1 207 . 19 PRO C C 177.699 0.000 1 208 . 19 PRO HA H 4.260 0.006 1 209 . 19 PRO HD3 H 3.729 0.008 2 210 . 19 PRO HD2 H 3.572 0.007 2 211 . 19 PRO CB C 31.607 0.062 1 212 . 19 PRO CA C 65.025 0.027 1 213 . 19 PRO CG C 28.177 0.060 1 214 . 19 PRO HG3 H 1.854 0.009 2 215 . 19 PRO CD C 50.999 0.033 1 216 . 19 PRO HG2 H 2.043 0.007 2 217 . 19 PRO HB3 H 1.750 0.009 2 218 . 19 PRO HB2 H 2.369 0.006 2 219 . 20 GLN C C 176.747 0.000 1 220 . 20 GLN HA H 4.216 0.008 1 221 . 20 GLN CB C 28.835 0.039 1 222 . 20 GLN CA C 55.198 0.039 1 223 . 20 GLN CG C 33.655 0.041 1 224 . 20 GLN HG3 H 2.559 0.006 2 225 . 20 GLN CD C 181.347 0.015 1 226 . 20 GLN N N 110.945 0.034 1 227 . 20 GLN H H 7.367 0.004 1 228 . 20 GLN HE22 H 7.553 0.001 2 229 . 20 GLN HE21 H 7.005 0.001 2 230 . 20 GLN HG2 H 2.357 0.015 2 231 . 20 GLN NE2 N 112.090 0.001 1 232 . 20 GLN HB3 H 1.955 0.007 2 233 . 20 GLN HB2 H 2.251 0.011 2 234 . 21 LEU C C 178.667 0.000 1 235 . 21 LEU CB C 43.304 0.085 1 236 . 21 LEU CA C 53.146 0.029 1 237 . 21 LEU CG C 25.908 0.061 1 238 . 21 LEU N N 119.484 0.004 1 239 . 21 LEU CD1 C 23.014 0.033 1 240 . 21 LEU CD2 C 25.656 0.026 1 241 . 21 LEU HA H 4.366 0.009 1 242 . 21 LEU HG H 1.104 0.010 1 243 . 21 LEU H H 7.126 0.004 1 244 . 21 LEU HB3 H 1.124 0.017 2 245 . 21 LEU HB2 H 1.503 0.009 2 246 . 21 LEU HD2 H 0.671 0.008 1 247 . 21 LEU HD1 H 0.436 0.007 1 248 . 22 ASN C C 176.362 0.000 1 249 . 22 ASN ND2 N 111.969 0.004 1 250 . 22 ASN HD22 H 7.940 0.002 2 251 . 22 ASN HD21 H 6.884 0.002 2 252 . 22 ASN H H 9.617 0.004 1 253 . 22 ASN CA C 53.883 0.054 1 254 . 22 ASN CG C 179.426 0.038 1 255 . 22 ASN N N 123.729 0.004 1 256 . 22 ASN CB C 37.039 0.044 1 257 . 22 ASN HA H 4.363 0.010 1 258 . 22 ASN HB3 H 3.067 0.008 2 259 . 22 ASN HB2 H 2.757 0.011 2 260 . 23 ASP C C 176.784 0.000 1 261 . 23 ASP H H 8.917 0.004 1 262 . 23 ASP CA C 55.317 0.047 1 263 . 23 ASP N N 113.715 0.014 1 264 . 23 ASP CB C 40.213 0.014 1 265 . 23 ASP HA H 4.296 0.007 1 266 . 23 ASP HB3 H 2.614 0.005 2 267 . 23 ASP HB2 H 2.964 0.004 2 268 . 24 GLY C C 177.689 0.000 1 269 . 24 GLY H H 7.954 0.002 1 270 . 24 GLY HA2 H 4.118 0.000 2 271 . 24 GLY HA3 H 3.949 0.000 2 272 . 24 GLY CA C 46.258 0.037 1 273 . 24 GLY N N 104.658 0.019 1 274 . 25 LYS C C 177.160 0.000 1 275 . 25 LYS CB C 31.981 0.026 1 276 . 25 LYS CA C 56.988 0.029 1 277 . 25 LYS CG C 24.904 0.004 1 278 . 25 LYS CD C 29.050 0.067 1 279 . 25 LYS CE C 41.950 0.026 1 280 . 25 LYS N N 118.474 0.029 1 281 . 25 LYS HA H 4.246 0.019 1 282 . 25 LYS HD3 H 1.677 0.011 1 283 . 25 LYS HD2 H 1.677 0.011 1 284 . 25 LYS HE2 H 2.968 0.011 1 285 . 25 LYS HE3 H 2.968 0.011 1 286 . 25 LYS HG2 H 1.421 0.025 1 287 . 25 LYS HG3 H 1.480 0.040 1 288 . 25 LYS H H 7.909 0.004 1 289 . 25 LYS HB3 H 2.075 0.010 1 290 . 25 LYS HB2 H 1.988 0.016 1 291 . 26 GLY C C 174.441 0.000 1 292 . 26 GLY H H 8.129 0.004 1 293 . 26 GLY HA2 H 4.460 0.003 2 294 . 26 GLY HA3 H 3.973 0.015 2 295 . 26 GLY CA C 44.738 0.047 1 296 . 26 GLY N N 109.052 0.009 1 297 . 27 SER C C 174.408 0.000 1 298 . 27 SER H H 8.731 0.002 1 299 . 27 SER CA C 57.241 0.033 1 300 . 27 SER N N 113.573 0.014 1 301 . 27 SER CB C 67.001 0.017 1 302 . 27 SER HA H 4.784 0.009 1 303 . 27 SER HB3 H 3.430 0.007 2 304 . 27 SER HB2 H 3.563 0.011 2 305 . 28 SER C C 176.777 0.000 1 306 . 28 SER H H 8.883 0.003 1 307 . 28 SER CA C 57.248 0.006 1 308 . 28 SER N N 118.906 0.005 1 309 . 28 SER CB C 64.376 0.037 1 310 . 28 SER HA H 4.655 0.010 1 311 . 28 SER HG H 4.432 0.000 1 312 . 28 SER HB3 H 4.317 0.004 1 313 . 28 SER HB2 H 3.986 0.009 1 314 . 29 ARG C C 178.895 0.000 1 315 . 29 ARG CB C 30.373 0.055 1 316 . 29 ARG CA C 60.594 0.012 1 317 . 29 ARG CG C 28.490 0.011 1 318 . 29 ARG CD C 43.268 0.039 1 319 . 29 ARG N N 123.043 0.006 1 320 . 29 ARG HA H 3.912 0.008 1 321 . 29 ARG HD3 H 3.364 0.010 1 322 . 29 ARG HD2 H 3.364 0.010 1 323 . 29 ARG HG2 H 1.729 0.009 1 324 . 29 ARG HG3 H 1.729 0.009 1 325 . 29 ARG H H 9.453 0.004 1 326 . 29 ARG HB3 H 2.012 0.017 1 327 . 29 ARG HB2 H 2.012 0.017 1 328 . 30 ILE C C 179.132 0.000 1 329 . 30 ILE CB C 38.221 0.005 1 330 . 30 ILE CA C 64.233 0.044 1 331 . 30 ILE N N 116.229 0.010 1 332 . 30 ILE CG1 C 28.796 0.040 1 333 . 30 ILE CD1 C 13.303 0.018 1 334 . 30 ILE HB H 1.820 0.005 1 335 . 30 ILE CG2 C 17.430 0.021 1 336 . 30 ILE HA H 3.872 0.007 1 337 . 30 ILE HG12 H 1.283 0.006 2 338 . 30 ILE HG13 H 1.579 0.009 2 339 . 30 ILE H H 8.083 0.005 1 340 . 30 ILE HG2 H 0.967 0.008 1 341 . 30 ILE HD1 H 0.932 0.023 1 342 . 31 VAL C C 179.603 0.000 1 343 . 31 VAL HA H 3.663 0.010 1 344 . 31 VAL CB C 31.799 0.036 1 345 . 31 VAL CA C 66.220 0.052 1 346 . 31 VAL HB H 2.056 0.010 1 347 . 31 VAL N N 122.993 0.017 1 348 . 31 VAL H H 7.290 0.004 1 349 . 31 VAL CG1 C 21.208 0.008 1 350 . 31 VAL CG2 C 21.208 0.008 1 351 . 31 VAL HG2 H 1.022 0.014 1 352 . 31 VAL HG1 H 1.022 0.014 1 353 . 32 LEU C C 178.268 0.000 1 354 . 32 LEU CB C 42.078 0.040 1 355 . 32 LEU CA C 58.015 0.028 1 356 . 32 LEU CG C 27.729 0.023 1 357 . 32 LEU N N 121.691 0.007 1 358 . 32 LEU CD1 C 26.828 0.020 1 359 . 32 LEU CD2 C 23.302 0.124 1 360 . 32 LEU HA H 4.190 0.010 1 361 . 32 LEU HG H 1.849 0.003 1 362 . 32 LEU H H 7.871 0.003 1 363 . 32 LEU HB3 H 1.538 0.004 2 364 . 32 LEU HB2 H 2.088 0.007 2 365 . 32 LEU HD2 H 1.064 0.004 1 366 . 32 LEU HD1 H 1.023 0.007 1 367 . 33 LYS C C 178.612 0.000 1 368 . 33 LYS CB C 32.260 0.033 1 369 . 33 LYS CA C 60.417 0.050 1 370 . 33 LYS CG C 25.199 0.028 1 371 . 33 LYS CD C 29.613 0.040 1 372 . 33 LYS CE C 42.042 0.046 1 373 . 33 LYS N N 118.653 0.003 1 374 . 33 LYS HA H 3.243 0.012 1 375 . 33 LYS HD3 H 1.512 0.012 1 376 . 33 LYS HD2 H 1.512 0.012 1 377 . 33 LYS HE2 H 2.700 0.021 1 378 . 33 LYS HE3 H 2.735 0.027 1 379 . 33 LYS HG2 H 0.302 0.004 2 380 . 33 LYS HG3 H 0.998 0.004 2 381 . 33 LYS H H 8.676 0.004 1 382 . 33 LYS HB3 H 1.694 0.011 1 383 . 33 LYS HB2 H 1.482 0.012 1 384 . 34 LYS C C 178.301 0.000 1 385 . 34 LYS CB C 32.254 0.017 1 386 . 34 LYS CA C 59.013 0.033 1 387 . 34 LYS CG C 24.938 0.086 1 388 . 34 LYS CD C 28.705 0.005 1 389 . 34 LYS CE C 42.373 0.000 1 390 . 34 LYS N N 117.005 0.035 1 391 . 34 LYS HA H 3.837 0.005 1 392 . 34 LYS HD3 H 1.589 0.000 2 393 . 34 LYS HD2 H 1.717 0.003 2 394 . 34 LYS HE2 H 2.981 0.001 1 395 . 34 LYS HE3 H 2.981 0.001 1 396 . 34 LYS HG2 H 1.310 0.010 2 397 . 34 LYS HG3 H 1.442 0.008 2 398 . 34 LYS H H 7.610 0.004 1 399 . 34 LYS HB3 H 1.900 0.001 1 400 . 34 LYS HB2 H 1.900 0.001 1 401 . 35 TYR C C 180.795 0.000 1 402 . 35 TYR CE1 C 118.269 0.020 1 403 . 35 TYR CB C 39.136 0.016 1 404 . 35 TYR CA C 62.150 0.042 1 405 . 35 TYR N N 118.513 0.007 1 406 . 35 TYR CE2 C 118.269 0.020 1 407 . 35 TYR CD2 C 132.959 0.166 1 408 . 35 TYR HA H 4.230 0.012 1 409 . 35 TYR CD1 C 132.959 0.166 1 410 . 35 TYR H H 8.118 0.001 1 411 . 35 TYR HB3 H 3.202 0.023 1 412 . 35 TYR HB2 H 3.187 0.004 1 413 . 35 TYR HE1 H 6.814 0.002 1 414 . 35 TYR HD1 H 7.050 0.005 1 415 . 36 VAL C C 177.792 0.000 1 416 . 36 VAL HA H 3.658 0.009 1 417 . 36 VAL CB C 31.790 0.013 1 418 . 36 VAL CA C 67.675 0.038 1 419 . 36 VAL HB H 2.416 0.008 1 420 . 36 VAL N N 121.702 0.011 1 421 . 36 VAL H H 8.879 0.004 1 422 . 36 VAL CG1 C 22.279 0.013 2 423 . 36 VAL CG2 C 23.931 0.022 2 424 . 36 VAL HG2 H 1.376 0.007 1 425 . 36 VAL HG1 H 1.207 0.008 1 426 . 37 LYS C C 179.247 0.000 1 427 . 37 LYS CB C 32.279 0.043 1 428 . 37 LYS CA C 59.929 0.042 1 429 . 37 LYS CG C 25.486 0.079 1 430 . 37 LYS CD C 29.472 0.081 1 431 . 37 LYS CE C 41.660 0.020 1 432 . 37 LYS N N 118.589 0.004 1 433 . 37 LYS HA H 3.342 0.005 1 434 . 37 LYS HD3 H 1.335 0.008 1 435 . 37 LYS HD2 H 1.335 0.008 1 436 . 37 LYS HE2 H 2.577 0.007 1 437 . 37 LYS HE3 H 2.577 0.007 1 438 . 37 LYS HG2 H 0.728 0.009 2 439 . 37 LYS HG3 H 0.979 0.005 2 440 . 37 LYS H H 8.299 0.002 1 441 . 37 LYS HB3 H 1.625 0.008 1 442 . 37 LYS HB2 H 1.625 0.008 1 443 . 38 ASP C C 179.279 0.000 1 444 . 38 ASP H H 8.259 0.005 1 445 . 38 ASP CA C 55.895 0.070 1 446 . 38 ASP N N 115.428 0.007 1 447 . 38 ASP CB C 40.566 0.045 1 448 . 38 ASP HA H 4.185 0.007 1 449 . 38 ASP HB3 H 2.376 0.009 2 450 . 38 ASP HB2 H 2.537 0.010 2 451 . 39 THR C C 174.506 0.000 1 452 . 39 THR HA H 3.491 0.008 1 453 . 39 THR H H 7.862 0.004 1 454 . 39 THR CA C 65.213 0.077 1 455 . 39 THR HG1 H 3.770 0.003 1 456 . 39 THR N N 116.328 0.015 1 457 . 39 THR CB C 68.726 0.055 1 458 . 39 THR HB H 3.378 0.010 1 459 . 39 THR CG2 C 20.635 0.042 1 460 . 39 THR HG2 H 0.360 0.010 1 461 . 40 TYR CE1 C 117.114 0.106 1 462 . 40 TYR CB C 37.653 0.034 1 463 . 40 TYR CA C 55.000 0.035 1 464 . 40 TYR N N 119.612 0.004 1 465 . 40 TYR CE2 C 117.114 0.106 1 466 . 40 TYR CD2 C 134.195 0.117 1 467 . 40 TYR HA H 4.904 0.001 1 468 . 40 TYR CD1 C 134.195 0.117 1 469 . 40 TYR H H 7.942 0.005 1 470 . 40 TYR HB3 H 2.974 0.005 2 471 . 40 TYR HB2 H 2.800 0.008 2 472 . 40 TYR HE1 H 6.700 0.003 1 473 . 40 TYR HD1 H 7.289 0.003 1 474 . 41 PRO C C 179.968 0.000 1 475 . 41 PRO HA H 4.367 0.008 1 476 . 41 PRO HD3 H 3.236 0.005 2 477 . 41 PRO HD2 H 3.597 0.007 2 478 . 41 PRO CB C 31.757 0.062 1 479 . 41 PRO CA C 64.611 0.024 1 480 . 41 PRO CG C 27.243 0.047 1 481 . 41 PRO HG3 H 1.901 0.008 1 482 . 41 PRO CD C 50.337 0.042 1 483 . 41 PRO HG2 H 1.901 0.008 1 484 . 41 PRO HB3 H 1.907 0.005 2 485 . 41 PRO HB2 H 2.260 0.006 2 486 . 42 ILE C C 179.719 0.000 1 487 . 42 ILE CB C 37.169 0.031 1 488 . 42 ILE CA C 63.573 0.052 1 489 . 42 ILE N N 119.294 0.021 1 490 . 42 ILE CG1 C 28.567 0.045 1 491 . 42 ILE CD1 C 12.684 0.049 1 492 . 42 ILE HB H 1.951 0.007 1 493 . 42 ILE CG2 C 17.509 0.071 1 494 . 42 ILE HA H 3.943 0.005 1 495 . 42 ILE HG12 H 1.248 0.008 2 496 . 42 ILE HG13 H 1.520 0.008 2 497 . 42 ILE H H 8.332 0.006 1 498 . 42 ILE HG2 H 0.907 0.009 1 499 . 42 ILE HD1 H 0.868 0.006 1 500 . 43 VAL C C 178.895 0.000 1 501 . 43 VAL HA H 4.182 0.010 1 502 . 43 VAL CB C 31.615 0.039 1 503 . 43 VAL CA C 64.021 0.035 1 504 . 43 VAL HB H 2.390 0.005 1 505 . 43 VAL N N 118.581 0.006 1 506 . 43 VAL H H 7.479 0.006 1 507 . 43 VAL CG1 C 21.169 0.026 1 508 . 43 VAL CG2 C 21.178 0.025 1 509 . 43 VAL HG2 H 0.888 0.006 1 510 . 43 VAL HG1 H 0.888 0.006 1 511 . 44 GLY C C 174.665 0.000 1 512 . 44 GLY H H 8.465 0.002 1 513 . 44 GLY HA2 H 3.446 0.007 2 514 . 44 GLY HA3 H 3.036 0.006 2 515 . 44 GLY CA C 46.194 0.028 1 516 . 44 GLY N N 105.524 0.026 1 517 . 45 SER C C 175.583 0.000 1 518 . 45 SER H H 7.564 0.005 1 519 . 45 SER CA C 57.818 0.003 1 520 . 45 SER N N 111.506 0.016 1 521 . 45 SER CB C 63.940 0.076 1 522 . 45 SER HA H 4.453 0.000 1 523 . 45 SER HB3 H 3.956 0.000 2 524 . 45 SER HB2 H 4.010 0.000 2 525 . 46 ALA H H 7.912 0.002 1 526 . 46 ALA CA C 52.620 0.028 1 527 . 46 ALA N N 108.875 0.004 1 528 . 46 ALA CB C 19.373 0.016 1 529 . 46 ALA HA H 4.435 0.010 1 530 . 46 ALA HB H 1.760 0.009 1 531 . 47 SER C C 176.465 0.000 1 532 . 47 SER H H 9.264 0.008 1 533 . 47 SER CA C 60.892 0.046 1 534 . 47 SER N N 119.216 0.009 1 535 . 47 SER CB C 62.601 0.003 1 536 . 47 SER HA H 4.292 0.009 1 537 . 47 SER HB3 H 3.991 0.001 1 538 . 47 SER HB2 H 3.991 0.001 1 539 . 48 ASN C C 175.791 0.000 1 540 . 48 ASN ND2 N 109.697 0.001 1 541 . 48 ASN HD22 H 7.698 0.001 2 542 . 48 ASN HD21 H 6.873 0.002 2 543 . 48 ASN H H 8.206 0.004 1 544 . 48 ASN CA C 51.744 0.041 1 545 . 48 ASN CG C 178.519 0.003 1 546 . 48 ASN N N 117.173 0.003 1 547 . 48 ASN CB C 37.373 0.047 1 548 . 48 ASN HA H 5.088 0.010 1 549 . 48 ASN HB3 H 2.839 0.013 2 550 . 48 ASN HB2 H 3.167 0.010 2 551 . 49 PHE HZ H 6.865 0.003 1 552 . 49 PHE C C 177.535 0.000 1 553 . 49 PHE CE1 C 129.658 0.085 1 554 . 49 PHE CB C 39.586 0.048 1 555 . 49 PHE CA C 61.417 0.052 1 556 . 49 PHE N N 119.063 0.005 1 557 . 49 PHE CE2 C 129.658 0.085 1 558 . 49 PHE CD2 C 133.653 0.002 1 559 . 49 PHE HA H 4.513 0.011 1 560 . 49 PHE CD1 C 133.653 0.002 1 561 . 49 PHE CZ C 128.368 0.007 1 562 . 49 PHE H H 7.631 0.004 1 563 . 49 PHE HB3 H 2.952 0.013 2 564 . 49 PHE HB2 H 3.772 0.012 2 565 . 49 PHE HE1 H 6.891 0.004 1 566 . 49 PHE HD1 H 7.544 0.002 1 567 . 50 ASP C C 178.877 0.000 1 568 . 50 ASP H H 8.748 0.001 1 569 . 50 ASP CA C 58.723 0.025 1 570 . 50 ASP N N 116.674 0.014 1 571 . 50 ASP CB C 40.587 0.031 1 572 . 50 ASP HA H 3.934 0.007 1 573 . 50 ASP HB3 H 2.591 0.000 2 574 . 50 ASP HB2 H 2.672 0.000 2 575 . 51 TYR C C 179.965 0.000 1 576 . 51 TYR CE1 C 118.216 0.000 1 577 . 51 TYR CB C 38.518 0.066 1 578 . 51 TYR CA C 61.065 0.028 1 579 . 51 TYR N N 118.727 0.004 1 580 . 51 TYR CE2 C 118.216 0.000 1 581 . 51 TYR CD2 C 132.879 0.014 1 582 . 51 TYR HA H 4.168 0.007 1 583 . 51 TYR CD1 C 132.879 0.014 1 584 . 51 TYR H H 7.984 0.002 1 585 . 51 TYR HB3 H 3.190 0.010 2 586 . 51 TYR HB2 H 2.848 0.012 2 587 . 51 TYR HE1 H 6.815 0.005 1 588 . 51 TYR HD1 H 7.023 0.001 1 589 . 52 LEU C C 180.806 0.000 1 590 . 52 LEU CB C 39.641 0.048 1 591 . 52 LEU CA C 57.437 0.047 1 592 . 52 LEU CG C 26.840 0.048 1 593 . 52 LEU N N 121.654 0.008 1 594 . 52 LEU CD1 C 21.777 0.014 1 595 . 52 LEU CD2 C 25.578 0.019 1 596 . 52 LEU HA H 3.505 0.007 1 597 . 52 LEU HG H 1.655 0.005 1 598 . 52 LEU H H 8.191 0.001 1 599 . 52 LEU HB3 H -0.002 0.006 2 600 . 52 LEU HB2 H 1.270 0.009 2 601 . 52 LEU HD2 H 0.773 0.002 1 602 . 52 LEU HD1 H 0.720 0.002 1 603 . 53 PHE HZ H 7.083 0.007 1 604 . 53 PHE C C 177.160 0.000 1 605 . 53 PHE CE1 C 130.709 0.136 1 606 . 53 PHE CB C 39.256 0.041 1 607 . 53 PHE CA C 62.067 0.026 1 608 . 53 PHE N N 122.195 0.002 1 609 . 53 PHE CE2 C 130.709 0.136 1 610 . 53 PHE CD2 C 131.900 0.043 1 611 . 53 PHE HA H 3.780 0.010 1 612 . 53 PHE CD1 C 131.900 0.043 1 613 . 53 PHE CZ C 128.646 0.123 1 614 . 53 PHE H H 9.071 0.002 1 615 . 53 PHE HB3 H 2.232 0.003 2 616 . 53 PHE HB2 H 2.726 0.002 2 617 . 53 PHE HE1 H 7.197 0.002 1 618 . 53 PHE HD1 H 7.086 0.001 1 619 . 54 ASN C C 179.908 0.000 1 620 . 54 ASN ND2 N 112.867 0.000 1 621 . 54 ASN HD22 H 7.615 0.001 2 622 . 54 ASN HD21 H 7.114 0.002 2 623 . 54 ASN H H 8.429 0.003 1 624 . 54 ASN CA C 56.036 0.028 1 625 . 54 ASN CG C 177.204 0.010 1 626 . 54 ASN N N 117.155 0.019 1 627 . 54 ASN CB C 37.585 0.047 1 628 . 54 ASN HA H 4.126 0.009 1 629 . 54 ASN HB3 H 2.650 0.008 2 630 . 54 ASN HB2 H 2.856 0.007 2 631 . 55 SER C C 176.948 0.000 1 632 . 55 SER H H 8.066 0.003 1 633 . 55 SER CA C 61.261 0.058 1 634 . 55 SER N N 115.309 0.027 1 635 . 55 SER CB C 62.571 0.080 1 636 . 55 SER HA H 3.974 0.009 1 637 . 55 SER HB3 H 3.567 0.009 2 638 . 55 SER HB2 H 3.862 0.000 2 639 . 56 ALA C C 181.188 0.000 1 640 . 56 ALA H H 7.634 0.004 1 641 . 56 ALA CA C 54.739 0.031 1 642 . 56 ALA N N 123.538 0.009 1 643 . 56 ALA CB C 18.564 0.049 1 644 . 56 ALA HA H 4.101 0.010 1 645 . 56 ALA HB H 1.256 0.010 1 646 . 57 ILE C C 178.084 0.000 1 647 . 57 ILE CB C 36.141 0.029 1 648 . 57 ILE CA C 64.097 0.037 1 649 . 57 ILE N N 118.440 0.017 1 650 . 57 ILE CG1 C 27.927 0.036 1 651 . 57 ILE CD1 C 11.919 0.031 1 652 . 57 ILE HB H 1.755 0.009 1 653 . 57 ILE CG2 C 16.629 0.037 1 654 . 57 ILE HA H 3.288 0.007 1 655 . 57 ILE HG12 H 1.047 0.006 2 656 . 57 ILE HG13 H 0.700 0.009 2 657 . 57 ILE H H 7.897 0.004 1 658 . 57 ILE HG2 H 0.647 0.006 1 659 . 57 ILE HD1 H 0.378 0.006 1 660 . 58 LYS C C 180.256 0.000 1 661 . 58 LYS CB C 32.337 0.058 1 662 . 58 LYS CA C 59.764 0.059 1 663 . 58 LYS CG C 24.942 0.015 1 664 . 58 LYS CD C 29.535 0.013 1 665 . 58 LYS CE C 41.883 0.026 1 666 . 58 LYS N N 118.325 0.010 1 667 . 58 LYS HA H 3.846 0.006 1 668 . 58 LYS HD3 H 1.625 0.002 1 669 . 58 LYS HD2 H 1.625 0.002 1 670 . 58 LYS HE2 H 2.919 0.006 1 671 . 58 LYS HE3 H 2.919 0.006 1 672 . 58 LYS HG2 H 1.308 0.001 2 673 . 58 LYS HG3 H 1.445 0.012 2 674 . 58 LYS H H 7.527 0.003 1 675 . 58 LYS HB3 H 1.832 0.002 2 676 . 58 LYS HB2 H 1.880 0.007 2 677 . 59 LYS C C 180.136 0.000 1 678 . 59 LYS CB C 31.738 0.007 1 679 . 59 LYS CA C 58.829 0.045 1 680 . 59 LYS CG C 24.846 0.042 1 681 . 59 LYS CD C 28.818 0.001 1 682 . 59 LYS CE C 41.872 0.001 1 683 . 59 LYS N N 118.586 0.011 1 684 . 59 LYS HA H 4.104 0.007 1 685 . 59 LYS HD3 H 1.639 0.008 1 686 . 59 LYS HD2 H 1.639 0.008 1 687 . 59 LYS HE2 H 2.913 0.000 1 688 . 59 LYS HE3 H 2.913 0.000 1 689 . 59 LYS HG2 H 1.502 0.005 1 690 . 59 LYS HG3 H 1.502 0.005 1 691 . 59 LYS H H 7.904 0.002 1 692 . 59 LYS HB3 H 1.889 0.001 2 693 . 59 LYS HB2 H 1.939 0.000 2 694 . 60 CYS C C 179.328 0.000 1 695 . 60 CYS H H 8.245 0.006 1 696 . 60 CYS CA C 63.236 0.055 1 697 . 60 CYS N N 117.035 0.016 1 698 . 60 CYS CB C 27.706 0.038 1 699 . 60 CYS HA H 4.547 0.009 1 700 . 60 CYS HB3 H 2.708 0.007 2 701 . 60 CYS HB2 H 3.100 0.010 2 702 . 61 VAL C C 181.611 0.000 1 703 . 61 VAL HA H 4.163 0.008 1 704 . 61 VAL CB C 31.549 0.045 1 705 . 61 VAL CA C 65.186 0.038 1 706 . 61 VAL HB H 2.155 0.008 1 707 . 61 VAL N N 121.818 0.033 1 708 . 61 VAL H H 8.465 0.004 1 709 . 61 VAL CG1 C 22.649 0.003 1 710 . 61 VAL CG2 C 21.160 0.013 1 711 . 61 VAL HG2 H 0.924 0.011 1 712 . 61 VAL HG1 H 0.787 0.007 1 713 . 62 GLU C C 179.528 0.000 1 714 . 62 GLU H H 8.550 0.004 1 715 . 62 GLU CA C 59.416 0.050 1 716 . 62 GLU CG C 36.335 0.041 1 717 . 62 GLU HG3 H 2.248 0.013 2 718 . 62 GLU N N 122.637 0.022 1 719 . 62 GLU HB3 H 2.207 0.018 2 720 . 62 GLU CB C 29.251 0.048 1 721 . 62 GLU HA H 3.995 0.009 1 722 . 62 GLU HG2 H 2.436 0.008 2 723 . 62 GLU HB2 H 2.055 0.009 2 724 . 63 ASN C C 176.987 0.000 1 725 . 63 ASN ND2 N 111.678 0.007 1 726 . 63 ASN HD22 H 6.961 0.003 2 727 . 63 ASN HD21 H 7.773 0.001 2 728 . 63 ASN H H 8.201 0.001 1 729 . 63 ASN CA C 53.238 0.036 1 730 . 63 ASN CG C 177.834 0.000 1 731 . 63 ASN N N 113.723 0.014 1 732 . 63 ASN CB C 38.892 0.043 1 733 . 63 ASN HA H 4.725 0.008 1 734 . 63 ASN HB3 H 2.877 0.019 2 735 . 63 ASN HB2 H 2.952 0.015 2 736 . 64 GLY C C 175.257 0.000 1 737 . 64 GLY H H 7.832 0.003 1 738 . 64 GLY HA2 H 4.175 0.011 2 739 . 64 GLY HA3 H 3.901 0.004 2 740 . 64 GLY CA C 45.750 0.028 1 741 . 64 GLY N N 107.208 0.008 1 742 . 65 GLU C C 178.701 0.000 1 743 . 65 GLU H H 8.427 0.005 1 744 . 65 GLU CA C 58.794 0.050 1 745 . 65 GLU CG C 36.857 0.040 1 746 . 65 GLU HG3 H 2.106 0.004 2 747 . 65 GLU N N 118.429 0.004 1 748 . 65 GLU HB3 H 2.065 0.029 1 749 . 65 GLU CB C 30.483 0.026 1 750 . 65 GLU HA H 4.159 0.009 1 751 . 65 GLU HG2 H 2.315 0.001 2 752 . 65 GLU HB2 H 2.065 0.029 1 753 . 66 LEU C C 176.141 0.000 1 754 . 66 LEU CB C 46.050 0.025 1 755 . 66 LEU CA C 51.842 0.072 1 756 . 66 LEU CG C 26.985 0.082 1 757 . 66 LEU N N 114.005 0.004 1 758 . 66 LEU CD1 C 25.469 0.048 1 759 . 66 LEU CD2 C 23.696 0.008 1 760 . 66 LEU HA H 5.086 0.011 1 761 . 66 LEU HG H 1.349 0.010 1 762 . 66 LEU H H 7.122 0.005 1 763 . 66 LEU HB3 H 1.229 0.004 1 764 . 66 LEU HB2 H 1.228 0.004 1 765 . 66 LEU HD2 H 0.824 0.004 1 766 . 66 LEU HD1 H 0.734 0.001 1 767 . 67 VAL C C 175.102 0.000 1 768 . 67 VAL HA H 4.366 0.009 1 769 . 67 VAL CB C 35.222 0.017 1 770 . 67 VAL CA C 60.117 0.022 1 771 . 67 VAL HB H 1.870 0.008 1 772 . 67 VAL N N 115.617 0.016 1 773 . 67 VAL H H 9.142 0.004 1 774 . 67 VAL CG1 C 19.875 0.011 1 775 . 67 VAL CG2 C 21.266 0.040 1 776 . 67 VAL HG2 H 0.799 0.007 1 777 . 67 VAL HG1 H 0.724 0.007 1 778 . 68 GLN HA H 5.249 0.010 1 779 . 68 GLN CB C 30.163 0.049 1 780 . 68 GLN CA C 52.581 0.032 1 781 . 68 GLN CG C 34.726 0.022 1 782 . 68 GLN HG3 H 2.205 0.010 2 783 . 68 GLN CD C 180.939 0.018 1 784 . 68 GLN N N 122.325 0.023 1 785 . 68 GLN H H 8.860 0.005 1 786 . 68 GLN HE22 H 7.017 0.003 2 787 . 68 GLN HE21 H 6.708 0.002 2 788 . 68 GLN HG2 H 2.005 0.006 2 789 . 68 GLN NE2 N 110.200 0.000 1 790 . 68 GLN HB3 H 1.812 0.000 1 791 . 68 GLN HB2 H 1.812 0.000 1 792 . 69 PRO C C 178.391 0.000 1 793 . 69 PRO HA H 4.371 0.008 1 794 . 69 PRO HD3 H 3.380 0.006 2 795 . 69 PRO HD2 H 3.866 0.007 2 796 . 69 PRO CB C 32.470 0.025 1 797 . 69 PRO CA C 64.087 0.024 1 798 . 69 PRO CG C 27.113 0.018 1 799 . 69 PRO HG3 H 1.870 0.004 1 800 . 69 PRO CD C 50.084 0.030 1 801 . 69 PRO HG2 H 1.870 0.004 1 802 . 69 PRO HB3 H 1.971 0.007 2 803 . 69 PRO HB2 H 2.330 0.006 2 804 . 70 LYS C C 177.748 0.000 1 805 . 70 LYS CB C 32.292 0.043 1 806 . 70 LYS CA C 54.397 0.062 1 807 . 70 LYS CG C 24.972 0.031 1 808 . 70 LYS CD C 28.714 0.017 1 809 . 70 LYS CE C 42.060 0.009 1 810 . 70 LYS N N 119.043 0.006 1 811 . 70 LYS HA H 4.582 0.007 1 812 . 70 LYS HD3 H 1.674 0.001 1 813 . 70 LYS HD2 H 1.674 0.001 1 814 . 70 LYS HE2 H 2.949 0.003 1 815 . 70 LYS HE3 H 2.949 0.003 1 816 . 70 LYS HG2 H 1.446 0.005 2 817 . 70 LYS HG3 H 1.295 0.003 2 818 . 70 LYS H H 9.174 0.003 1 819 . 70 LYS HB3 H 2.096 0.004 2 820 . 70 LYS HB2 H 1.707 0.011 2 821 . 71 GLY H H 7.580 0.003 1 822 . 71 GLY HA2 H 4.503 0.004 2 823 . 71 GLY HA3 H 3.956 0.001 2 824 . 71 GLY CA C 44.855 0.033 1 825 . 71 GLY N N 107.086 0.007 1 826 . 72 PRO C C 178.984 0.000 1 827 . 72 PRO HA H 4.302 0.007 1 828 . 72 PRO HD3 H 3.741 0.006 2 829 . 72 PRO HD2 H 3.589 0.008 2 830 . 72 PRO CB C 32.019 0.058 1 831 . 72 PRO CA C 64.668 0.072 1 832 . 72 PRO CG C 27.152 0.023 1 833 . 72 PRO HG3 H 2.017 0.008 1 834 . 72 PRO CD C 49.834 0.058 1 835 . 72 PRO HG2 H 2.017 0.008 1 836 . 72 PRO HB3 H 1.985 0.001 2 837 . 72 PRO HB2 H 2.308 0.004 2 838 . 73 SER C C 175.950 0.000 1 839 . 73 SER H H 8.554 0.011 1 840 . 73 SER CA C 58.522 0.026 1 841 . 73 SER N N 112.963 0.018 1 842 . 73 SER CB C 63.394 0.038 1 843 . 73 SER HA H 4.611 0.010 1 844 . 73 SER HB3 H 3.971 0.010 1 845 . 73 SER HB2 H 3.956 0.017 1 846 . 74 GLY C C 174.751 0.000 1 847 . 74 GLY H H 7.659 0.003 1 848 . 74 GLY HA2 H 4.369 0.011 2 849 . 74 GLY HA3 H 3.662 0.013 2 850 . 74 GLY CA C 44.338 0.043 1 851 . 74 GLY N N 109.467 0.005 1 852 . 75 ILE C C 175.130 0.000 1 853 . 75 ILE CB C 39.533 0.064 1 854 . 75 ILE CA C 61.457 0.072 1 855 . 75 ILE N N 118.523 0.016 1 856 . 75 ILE CG1 C 27.619 0.047 1 857 . 75 ILE CD1 C 13.761 0.010 1 858 . 75 ILE HB H 1.716 0.007 1 859 . 75 ILE CG2 C 17.535 0.039 1 860 . 75 ILE HA H 3.898 0.006 1 861 . 75 ILE HG12 H 1.162 0.005 2 862 . 75 ILE HG13 H 1.278 0.006 2 863 . 75 ILE H H 8.083 0.001 1 864 . 75 ILE HG2 H 0.816 0.008 1 865 . 75 ILE HD1 H 0.774 0.006 1 866 . 76 ILE C C 175.446 0.000 1 867 . 76 ILE CB C 40.168 0.033 1 868 . 76 ILE CA C 59.952 0.043 1 869 . 76 ILE N N 123.124 0.033 1 870 . 76 ILE CG1 C 28.387 0.023 1 871 . 76 ILE CD1 C 14.217 0.025 1 872 . 76 ILE HB H 1.765 0.012 1 873 . 76 ILE CG2 C 19.108 0.038 1 874 . 76 ILE HA H 4.704 0.007 1 875 . 76 ILE HG12 H 0.903 0.007 2 876 . 76 ILE HG13 H 1.760 0.008 2 877 . 76 ILE H H 8.544 0.002 1 878 . 76 ILE HG2 H 0.807 0.007 1 879 . 76 ILE HD1 H 0.770 0.006 1 880 . 77 LYS C C 176.722 0.000 1 881 . 77 LYS CB C 36.647 0.033 1 882 . 77 LYS CA C 54.157 0.032 1 883 . 77 LYS CG C 25.209 0.008 1 884 . 77 LYS CD C 29.712 0.013 1 885 . 77 LYS CE C 41.770 0.000 1 886 . 77 LYS N N 121.389 0.004 1 887 . 77 LYS HA H 4.699 0.007 1 888 . 77 LYS HD3 H 1.558 0.003 1 889 . 77 LYS HD2 H 1.558 0.003 1 890 . 77 LYS HE2 H 2.866 0.002 1 891 . 77 LYS HE3 H 2.866 0.002 1 892 . 77 LYS HG2 H 1.207 0.004 2 893 . 77 LYS HG3 H 1.327 0.002 2 894 . 77 LYS H H 8.683 0.004 1 895 . 77 LYS HB3 H 1.738 0.007 2 896 . 77 LYS HB2 H 1.444 0.007 2 897 . 78 LEU C C 177.763 0.000 1 898 . 78 LEU CB C 43.217 0.081 1 899 . 78 LEU CA C 55.333 0.027 1 900 . 78 LEU CG C 27.142 0.002 1 901 . 78 LEU N N 121.290 0.006 1 902 . 78 LEU CD1 C 24.939 0.060 1 903 . 78 LEU CD2 C 24.939 0.060 1 904 . 78 LEU HA H 4.341 0.005 1 905 . 78 LEU HG H 1.489 0.004 1 906 . 78 LEU H H 8.750 0.005 1 907 . 78 LEU HB3 H 1.495 0.006 2 908 . 78 LEU HB2 H 1.604 0.009 2 909 . 78 LEU HD2 H 0.927 0.008 1 910 . 78 LEU HD1 H 0.927 0.008 1 911 . 79 ASN C C 176.043 0.000 1 912 . 79 ASN ND2 N 111.774 0.004 1 913 . 79 ASN HD22 H 7.921 0.001 2 914 . 79 ASN HD21 H 6.996 0.000 2 915 . 79 ASN H H 7.842 0.006 1 916 . 79 ASN CA C 51.956 0.048 1 917 . 79 ASN CG C 177.552 0.000 1 918 . 79 ASN N N 120.917 0.011 1 919 . 79 ASN CB C 38.502 0.054 1 920 . 79 ASN HA H 4.667 0.007 1 921 . 79 ASN HB3 H 3.057 0.008 2 922 . 79 ASN HB2 H 2.189 0.008 2 923 . 80 LYS C C 177.562 0.000 1 924 . 80 LYS CB C 32.686 0.005 1 925 . 80 LYS CA C 56.755 0.003 1 926 . 80 LYS CG C 24.904 0.005 1 927 . 80 LYS CD C 29.166 0.019 1 928 . 80 LYS CE C 41.918 0.000 1 929 . 80 LYS N N 124.522 0.008 1 930 . 80 LYS HA H 4.238 0.001 1 931 . 80 LYS HD3 H 1.686 0.001 1 932 . 80 LYS HD2 H 1.686 0.001 1 933 . 80 LYS HE2 H 2.982 0.001 1 934 . 80 LYS HE3 H 2.982 0.001 1 935 . 80 LYS HG2 H 1.413 0.001 1 936 . 80 LYS HG3 H 1.413 0.001 1 937 . 80 LYS H H 8.379 0.004 1 938 . 80 LYS HB3 H 1.798 0.001 1 939 . 80 LYS HB2 H 1.743 0.002 1 940 . 81 LYS C C 177.575 0.000 1 941 . 81 LYS CB C 32.758 0.048 1 942 . 81 LYS CA C 56.348 0.001 1 943 . 81 LYS CG C 24.907 0.001 1 944 . 81 LYS CD C 29.076 0.045 1 945 . 81 LYS CE C 41.915 0.003 1 946 . 81 LYS N N 120.737 0.031 1 947 . 81 LYS HA H 4.292 0.023 1 948 . 81 LYS HD3 H 1.682 0.001 1 949 . 81 LYS HD2 H 1.682 0.001 1 950 . 81 LYS HE2 H 2.978 0.001 1 951 . 81 LYS HE3 H 2.978 0.001 1 952 . 81 LYS HG2 H 1.388 0.001 1 953 . 81 LYS HG3 H 1.388 0.001 1 954 . 81 LYS H H 8.167 0.003 1 955 . 81 LYS HB3 H 1.804 0.027 1 956 . 81 LYS HB2 H 1.722 0.001 1 957 . 82 LYS C C 177.406 0.000 1 958 . 82 LYS CB C 33.062 0.030 1 959 . 82 LYS CA C 56.016 0.010 1 960 . 82 LYS CG C 24.822 0.000 1 961 . 82 LYS CD C 29.035 0.002 1 962 . 82 LYS CE C 41.945 0.001 1 963 . 82 LYS N N 121.507 0.018 1 964 . 82 LYS HA H 4.298 0.001 1 965 . 82 LYS HD3 H 1.681 0.000 1 966 . 82 LYS HD2 H 1.681 0.000 1 967 . 82 LYS HE2 H 2.976 0.001 1 968 . 82 LYS HE3 H 2.976 0.001 1 969 . 82 LYS HG2 H 1.388 0.001 1 970 . 82 LYS HG3 H 1.388 0.001 1 971 . 82 LYS H H 8.084 0.003 1 972 . 82 LYS HB3 H 1.814 0.001 2 973 . 82 LYS HB2 H 1.722 0.001 2 974 . 83 VAL C C 176.650 0.000 1 975 . 83 VAL HA H 4.054 0.007 1 976 . 83 VAL CB C 32.765 0.042 1 977 . 83 VAL CA C 62.079 0.022 1 978 . 83 VAL HB H 2.005 0.006 1 979 . 83 VAL N N 121.678 0.031 1 980 . 83 VAL H H 8.097 0.004 1 981 . 83 VAL CG1 C 20.904 0.002 1 982 . 83 VAL CG2 C 20.904 0.002 1 983 . 83 VAL HG2 H 0.917 0.006 1 984 . 83 VAL HG1 H 0.903 0.015 1 985 . 84 LYS C C 177.226 0.000 1 986 . 84 LYS CB C 32.906 0.011 1 987 . 84 LYS CA C 55.882 0.012 1 988 . 84 LYS CG C 24.577 0.005 1 989 . 84 LYS CD C 29.125 0.048 1 990 . 84 LYS CE C 41.944 0.000 1 991 . 84 LYS N N 108.377 0.005 1 992 . 84 LYS HA H 4.327 0.002 1 993 . 84 LYS HD3 H 1.680 0.002 1 994 . 84 LYS HD2 H 1.680 0.002 1 995 . 84 LYS HE2 H 2.961 0.001 1 996 . 84 LYS HE3 H 2.961 0.001 1 997 . 84 LYS HG2 H 1.389 0.001 1 998 . 84 LYS HG3 H 1.389 0.001 1 999 . 84 LYS H H 8.470 0.002 1 1000 . 84 LYS HB3 H 1.814 0.000 2 1001 . 84 LYS HB2 H 1.722 0.002 2 1002 . 85 LEU C C 178.303 0.000 1 1003 . 85 LEU CB C 42.449 0.051 1 1004 . 85 LEU CA C 54.854 0.068 1 1005 . 85 LEU CG C 26.879 0.009 1 1006 . 85 LEU N N 124.561 0.004 1 1007 . 85 LEU CD1 C 23.268 0.017 1 1008 . 85 LEU CD2 C 24.903 0.025 1 1009 . 85 LEU HA H 4.397 0.008 1 1010 . 85 LEU HG H 1.619 0.009 1 1011 . 85 LEU H H 8.471 0.005 1 1012 . 85 LEU HB3 H 1.615 0.011 1 1013 . 85 LEU HB2 H 1.615 0.011 1 1014 . 85 LEU HD2 H 0.905 0.010 1 1015 . 85 LEU HD1 H 0.840 0.002 1 1016 . 86 SER C C 174.893 0.000 1 1017 . 86 SER H H 8.414 0.005 1 1018 . 86 SER CA C 58.049 0.020 1 1019 . 86 SER N N 116.989 0.010 1 1020 . 86 SER CB C 63.776 0.005 1 1021 . 86 SER HA H 4.532 0.002 1 1022 . 86 SER HB3 H 3.878 0.000 1 1023 . 86 SER HB2 H 3.878 0.000 1 1024 . 87 THR HA H 4.133 0.010 1 1025 . 87 THR H H 7.880 0.004 1 1026 . 87 THR CA C 63.022 0.075 1 1027 . 87 THR N N 120.367 0.007 1 1028 . 87 THR CB C 70.521 0.042 1 1029 . 87 THR HB H 4.239 0.010 1 1030 . 87 THR CG2 C 21.933 0.029 1 1031 . 87 THR HG2 H 1.145 0.008 1 stop_ save_