data_17752 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF THE HUMAN PROLACTIN RECEPTOR ECD DOMAIN D2 ; _BMRB_accession_number 17752 _BMRB_flat_file_name bmr17752.str _Entry_type original _Submission_date 2011-06-30 _Accession_date 2011-06-30 _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 Dagil Robert . . 2 Knudsen Maiken J. . 3 Kragelund Birthe B. . 4 O'Shea Charlotte . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 689 "13C chemical shifts" 549 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-13 original author . stop_ _Original_release_date 2012-02-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The WSXWS Motif in Cytokine Receptors Is a Molecular Switch Involved in Receptor Activation: Insight from Structures of the Prolactin Receptor' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dagil Robert . . 2 Knudsen Maiken J. . 3 Olsen Johan G. . 4 O'Shea Charlotte . . 5 Franzmann Magnus . . 6 Goffin Vincent . . 7 Teilum Kaare . . 8 Breinholt Jens . . 9 Kragelund Birthe B. . stop_ _Journal_abbreviation Structure _Journal_volume 20 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 270 _Page_last 282 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name hPRLR-D2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hPRLR-D2 $hPRLR-D2 stop_ _System_molecular_weight 13328.4 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hPRLR-D2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hPRLR-D2 _Molecular_mass 13328.4 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; MYIVQPDPPLELAVEVKQPE DRKPYLWIKWSPPTLIDLKT GWFTLLYEIRLKPEKAAEWE IHFAGQQTEFKILSLHPGQK YLVQVRCKPDHGYWSAWSPA TFIQIPSDFTMND ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 98 MET 2 99 TYR 3 100 ILE 4 101 VAL 5 102 GLN 6 103 PRO 7 104 ASP 8 105 PRO 9 106 PRO 10 107 LEU 11 108 GLU 12 109 LEU 13 110 ALA 14 111 VAL 15 112 GLU 16 113 VAL 17 114 LYS 18 115 GLN 19 116 PRO 20 117 GLU 21 118 ASP 22 119 ARG 23 120 LYS 24 121 PRO 25 122 TYR 26 123 LEU 27 124 TRP 28 125 ILE 29 126 LYS 30 127 TRP 31 128 SER 32 129 PRO 33 130 PRO 34 131 THR 35 132 LEU 36 133 ILE 37 134 ASP 38 135 LEU 39 136 LYS 40 137 THR 41 138 GLY 42 139 TRP 43 140 PHE 44 141 THR 45 142 LEU 46 143 LEU 47 144 TYR 48 145 GLU 49 146 ILE 50 147 ARG 51 148 LEU 52 149 LYS 53 150 PRO 54 151 GLU 55 152 LYS 56 153 ALA 57 154 ALA 58 155 GLU 59 156 TRP 60 157 GLU 61 158 ILE 62 159 HIS 63 160 PHE 64 161 ALA 65 162 GLY 66 163 GLN 67 164 GLN 68 165 THR 69 166 GLU 70 167 PHE 71 168 LYS 72 169 ILE 73 170 LEU 74 171 SER 75 172 LEU 76 173 HIS 77 174 PRO 78 175 GLY 79 176 GLN 80 177 LYS 81 178 TYR 82 179 LEU 83 180 VAL 84 181 GLN 85 182 VAL 86 183 ARG 87 184 CYS 88 185 LYS 89 186 PRO 90 187 ASP 91 188 HIS 92 189 GLY 93 190 TYR 94 191 TRP 95 192 SER 96 193 ALA 97 194 TRP 98 195 SER 99 196 PRO 100 197 ALA 101 198 THR 102 199 PHE 103 200 ILE 104 201 GLN 105 202 ILE 106 203 PRO 107 204 SER 108 205 ASP 109 206 PHE 110 207 THR 111 208 MET 112 209 ASN 113 210 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1BP3 "The Xray Structure Of A Growth Hormone-Prolactin Receptor Complex" 99.12 211 100.00 100.00 1.14e-74 PDB 2LFG "Solution Structure Of The Human Prolactin Receptor Ecd Domain D2" 100.00 113 100.00 100.00 2.65e-76 PDB 3D48 "Crystal Structure Of A Prolactin Receptor Antagonist Bound To The Extracellular Domain Of The Prolactin Receptor" 99.12 211 100.00 100.00 1.20e-74 PDB 3MZG "Crystal Structure Of A Human Prolactin Receptor Antagonist In Complex With The Extracellular Domain Of The Human Prolactin Rece" 99.12 210 100.00 100.00 1.19e-74 PDB 3N06 "A Mutant Human Prolactin Receptor Antagonist H27a In Complex With The Extracellular Domain Of The Human Prolactin Receptor" 99.12 210 100.00 100.00 1.19e-74 PDB 3N0P "A Mutant Human Prolactin Receptor Antagonist H30a In Complex With The Extracellular Domain Of The Human Prolactin Receptor" 99.12 210 100.00 100.00 1.19e-74 PDB 3NCB "A Mutant Human Prolactin Receptor Antagonist H180a In Complex With The Extracellular Domain Of The Human Prolactin Receptor" 99.12 210 100.00 100.00 1.19e-74 PDB 3NCC "A Human Prolactin Receptor Antagonist In Complex With The Mutant Extracellular Domain H188a Of The Human Prolactin Receptor" 99.12 210 99.11 99.11 2.27e-73 PDB 3NCE "A Mutant Human Prolactin Receptor Antagonist H27a In Complex With The Mutant Extracellular Domain H188a Of The Human Prolactin " 99.12 210 99.11 99.11 2.27e-73 PDB 3NCF "A Mutant Human Prolactin Receptor Antagonist H30a In Complex With The Mutant Extracellular Domain H188a Of The Human Prolactin " 99.12 210 99.11 99.11 2.27e-73 PDB 4I18 "Crystal Structure Of Human Prolactin Receptor Complexed With Fab Fragment" 99.12 211 100.00 100.00 1.14e-74 DBJ BAG36079 "unnamed protein product [Homo sapiens]" 99.12 622 100.00 100.00 5.76e-72 DBJ BAG73583 "prolactin receptor [synthetic construct]" 99.12 622 100.00 100.00 5.76e-72 EMBL CAH91100 "hypothetical protein [Pongo abelii]" 99.12 622 100.00 100.00 5.70e-72 EMBL CAL38328 "hypothetical protein [synthetic construct]" 99.12 622 100.00 100.00 5.76e-72 EMBL CAL38451 "hypothetical protein [synthetic construct]" 99.12 622 100.00 100.00 5.76e-72 GB AAA60174 "prolactin receptor [Homo sapiens]" 99.12 622 100.00 100.00 5.76e-72 GB AAB34470 "prolactin receptor, partial [Homo sapiens]" 93.81 206 100.00 100.00 3.65e-69 GB AAD32032 "prolactin receptor [Homo sapiens]" 99.12 622 100.00 100.00 5.76e-72 GB AAD49855 "intermediate prolactin receptor isoform [Homo sapiens]" 99.12 349 100.00 100.00 4.42e-74 GB AAH59392 "Prolactin receptor [Homo sapiens]" 99.12 622 100.00 100.00 5.76e-72 REF NP_000940 "prolactin receptor isoform 1 precursor [Homo sapiens]" 99.12 622 100.00 100.00 5.76e-72 REF NP_001153263 "prolactin receptor precursor [Pongo abelii]" 99.12 622 100.00 100.00 5.70e-72 REF NP_001191243 "prolactin receptor isoform 6 precursor [Homo sapiens]" 97.35 521 100.00 100.00 2.30e-71 REF NP_001191244 "prolactin receptor isoform 2 precursor [Homo sapiens]" 99.12 349 100.00 100.00 4.42e-74 REF NP_001191245 "prolactin receptor isoform 3 precursor [Homo sapiens]" 99.12 376 100.00 100.00 5.58e-74 SP P16471 "RecName: Full=Prolactin receptor; Short=PRL-R; Flags: Precursor" 99.12 622 100.00 100.00 5.76e-72 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hPRLR-D2 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $hPRLR-D2 'recombinant technology' . Escherichia coli BL21(DE3) pET11A stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hPRLR-D2 0.5 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 10 mM 'natural abundance' TCEP 10 mM 'natural abundance' DSS 1 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hPRLR-D2 0.5 mM '[U-100% 13C(1)]' 'sodium phosphate' 10 mM 'natural abundance' TCEP 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' DSS 1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.3.0 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.25 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CCPN _Saveframe_category software _Name CCPN _Version 2.1.5 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'Water refinement' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D H(CCO)NH' '3D CBCA(CO)NH' '3D 1H-15N TOCSY' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name hPRLR-D2 _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 98 1 MET HA H 3.947 0.001 1 2 98 1 MET HB3 H 2.025 0.004 2 3 98 1 MET HG3 H 2.444 0.005 2 4 98 1 MET HE H 1.975 0.000 . 5 98 1 MET CA C 54.876 0.000 1 6 98 1 MET CB C 33.216 0.000 1 7 98 1 MET CG C 31.107 0.000 1 8 98 1 MET CE C 16.234 0.000 1 9 99 2 TYR HA H 4.624 0.015 1 10 99 2 TYR HB2 H 2.862 0.010 2 11 99 2 TYR HB3 H 2.934 0.023 2 12 99 2 TYR HD1 H 7.018 0.004 3 13 99 2 TYR HD2 H 7.018 0.004 3 14 99 2 TYR HE1 H 6.745 0.006 3 15 99 2 TYR HE2 H 6.745 0.006 3 16 99 2 TYR C C 174.994 0.000 1 17 99 2 TYR CA C 57.524 0.040 1 18 99 2 TYR CB C 38.543 0.011 1 19 99 2 TYR CD1 C 133.065 0.010 3 20 99 2 TYR CD2 C 133.065 0.010 3 21 99 2 TYR CE1 C 118.250 0.014 3 22 99 2 TYR CE2 C 118.250 0.014 3 23 100 3 ILE H H 8.034 0.003 1 24 100 3 ILE HA H 4.058 0.009 1 25 100 3 ILE HB H 1.651 0.008 1 26 100 3 ILE HG12 H 1.311 0.005 2 27 100 3 ILE HG13 H 0.986 0.011 2 28 100 3 ILE HG2 H 0.594 0.005 . 29 100 3 ILE HD1 H 0.688 0.003 . 30 100 3 ILE C C 174.994 0.036 1 31 100 3 ILE CA C 60.621 0.016 1 32 100 3 ILE CB C 38.685 0.011 1 33 100 3 ILE CG1 C 27.004 0.000 1 34 100 3 ILE CG2 C 17.334 0.000 1 35 100 3 ILE CD1 C 12.573 0.023 1 36 100 3 ILE N N 124.242 0.043 1 37 101 4 VAL H H 7.858 0.004 1 38 101 4 VAL HA H 4.024 0.010 1 39 101 4 VAL HB H 1.927 0.007 1 40 101 4 VAL HG1 H 0.824 0.015 . 41 101 4 VAL HG2 H 0.830 0.020 . 42 101 4 VAL C C 174.457 0.020 1 43 101 4 VAL CA C 62.142 0.027 1 44 101 4 VAL CB C 32.961 0.020 1 45 101 4 VAL CG1 C 20.694 0.011 2 46 101 4 VAL CG2 C 20.686 0.008 2 47 101 4 VAL N N 123.770 0.032 1 48 102 5 GLN H H 8.269 0.005 1 49 102 5 GLN HA H 4.859 0.013 1 50 102 5 GLN HB2 H 1.787 0.009 2 51 102 5 GLN HB3 H 2.096 0.007 2 52 102 5 GLN HG3 H 2.156 0.025 2 53 102 5 GLN C C 173.189 0.000 1 54 102 5 GLN CA C 52.458 0.023 1 55 102 5 GLN CB C 30.185 0.008 1 56 102 5 GLN CG C 33.006 0.014 1 57 102 5 GLN N N 124.937 0.026 1 58 103 6 PRO HA H 4.533 0.004 1 59 103 6 PRO HB2 H 1.874 0.027 2 60 103 6 PRO HB3 H 2.168 0.008 2 61 103 6 PRO HG3 H 1.945 0.000 2 62 103 6 PRO C C 175.646 0.035 1 63 103 6 PRO CA C 62.290 0.054 1 64 103 6 PRO CB C 31.983 0.041 1 65 103 6 PRO CG C 27.749 0.000 1 66 104 7 ASP H H 7.897 0.004 1 67 104 7 ASP HA H 4.851 0.012 1 68 104 7 ASP HB2 H 3.064 0.009 2 69 104 7 ASP HB3 H 2.445 0.005 2 70 104 7 ASP C C 171.565 0.000 1 71 104 7 ASP CA C 53.742 0.009 1 72 104 7 ASP CB C 40.258 0.031 1 73 104 7 ASP N N 120.340 0.041 1 74 105 8 PRO HG3 H 1.944 0.002 2 75 105 8 PRO HD2 H 3.877 0.010 2 76 105 8 PRO HD3 H 3.617 0.008 2 77 105 8 PRO CG C 27.740 0.000 1 78 105 8 PRO CD C 49.314 0.000 1 79 106 9 PRO HA H 4.332 0.008 1 80 106 9 PRO HB2 H 1.604 0.011 2 81 106 9 PRO HB3 H 1.590 0.014 2 82 106 9 PRO HG2 H 1.646 0.000 2 83 106 9 PRO HG3 H 1.641 0.010 2 84 106 9 PRO HD2 H 3.511 0.011 2 85 106 9 PRO HD3 H 3.491 0.000 2 86 106 9 PRO C C 174.091 0.024 1 87 106 9 PRO CA C 62.569 0.007 1 88 106 9 PRO CB C 32.391 0.012 1 89 106 9 PRO CG C 28.382 0.018 1 90 107 10 LEU H H 7.793 0.004 1 91 107 10 LEU HA H 4.642 0.009 1 92 107 10 LEU HB2 H 1.548 0.005 2 93 107 10 LEU HB3 H 1.552 0.006 2 94 107 10 LEU HG H 1.708 0.005 1 95 107 10 LEU HD1 H 1.007 0.010 . 96 107 10 LEU C C 175.964 0.007 1 97 107 10 LEU CA C 53.919 0.018 1 98 107 10 LEU CB C 46.315 0.026 1 99 107 10 LEU CG C 26.918 0.000 1 100 107 10 LEU CD1 C 25.554 0.017 2 101 107 10 LEU N N 118.910 0.031 1 102 108 11 GLU H H 8.539 0.004 1 103 108 11 GLU HA H 3.805 0.011 1 104 108 11 GLU HB2 H 1.950 0.006 2 105 108 11 GLU HB3 H 2.123 0.006 2 106 108 11 GLU HG2 H 2.234 0.004 2 107 108 11 GLU HG3 H 2.187 0.010 2 108 108 11 GLU C C 175.118 0.032 1 109 108 11 GLU CA C 56.418 0.016 1 110 108 11 GLU CB C 27.789 0.012 1 111 108 11 GLU CG C 36.718 0.003 1 112 108 11 GLU N N 113.307 0.032 1 113 109 12 LEU H H 8.053 0.005 1 114 109 12 LEU HA H 4.903 0.014 1 115 109 12 LEU HB2 H 1.311 0.009 2 116 109 12 LEU HB3 H 1.870 0.010 2 117 109 12 LEU HG H 1.419 0.016 1 118 109 12 LEU HD1 H 0.864 0.010 . 119 109 12 LEU HD2 H 0.841 0.005 . 120 109 12 LEU C C 176.238 0.019 1 121 109 12 LEU CA C 56.228 0.020 1 122 109 12 LEU CB C 42.021 0.023 1 123 109 12 LEU CG C 27.003 0.000 1 124 109 12 LEU CD1 C 24.035 0.010 2 125 109 12 LEU CD2 C 26.844 0.000 2 126 109 12 LEU N N 120.420 0.037 1 127 110 13 ALA H H 9.653 0.005 1 128 110 13 ALA HA H 4.833 0.016 1 129 110 13 ALA HB H 1.307 0.009 . 130 110 13 ALA C C 175.560 0.007 1 131 110 13 ALA CA C 51.152 0.031 1 132 110 13 ALA CB C 21.788 0.021 1 133 110 13 ALA N N 132.286 0.041 1 134 111 14 VAL H H 8.477 0.004 1 135 111 14 VAL HA H 5.293 0.012 1 136 111 14 VAL HB H 1.883 0.010 1 137 111 14 VAL HG1 H 0.831 0.011 . 138 111 14 VAL HG2 H 0.857 0.005 . 139 111 14 VAL C C 174.459 0.013 1 140 111 14 VAL CA C 59.146 0.061 1 141 111 14 VAL CB C 35.256 0.022 1 142 111 14 VAL CG1 C 20.813 0.100 2 143 111 14 VAL CG2 C 23.061 0.001 2 144 111 14 VAL N N 116.305 0.031 1 145 112 15 GLU H H 8.947 0.004 1 146 112 15 GLU HA H 4.659 0.006 1 147 112 15 GLU HB3 H 2.099 0.010 2 148 112 15 GLU HG3 H 2.266 0.006 2 149 112 15 GLU C C 174.581 0.034 1 150 112 15 GLU CA C 55.224 0.022 1 151 112 15 GLU CB C 34.744 0.019 1 152 112 15 GLU CG C 36.102 0.014 1 153 112 15 GLU N N 122.235 0.022 1 154 113 16 VAL H H 9.044 0.004 1 155 113 16 VAL HA H 4.441 0.011 1 156 113 16 VAL HB H 2.092 0.007 1 157 113 16 VAL HG1 H 0.907 0.016 . 158 113 16 VAL HG2 H 0.862 0.018 . 159 113 16 VAL C C 175.480 0.040 1 160 113 16 VAL CA C 62.281 0.022 1 161 113 16 VAL CB C 31.565 0.046 1 162 113 16 VAL CG1 C 22.095 0.037 2 163 113 16 VAL CG2 C 21.453 0.053 2 164 113 16 VAL N N 124.568 0.041 1 165 114 17 LYS H H 8.788 0.006 1 166 114 17 LYS HA H 4.403 0.008 1 167 114 17 LYS HB2 H 0.969 0.005 2 168 114 17 LYS HB3 H 0.415 0.009 2 169 114 17 LYS HG2 H 1.110 0.008 2 170 114 17 LYS HG3 H 1.025 0.015 2 171 114 17 LYS HD2 H 1.377 0.005 2 172 114 17 LYS HD3 H 1.547 0.008 2 173 114 17 LYS HE3 H 2.567 0.005 2 174 114 17 LYS C C 174.547 0.025 1 175 114 17 LYS CA C 53.518 0.020 1 176 114 17 LYS CB C 32.995 0.046 1 177 114 17 LYS CG C 24.097 0.038 1 178 114 17 LYS CD C 27.864 0.001 1 179 114 17 LYS CE C 41.447 0.000 1 180 114 17 LYS N N 128.676 0.113 1 181 115 18 GLN H H 8.537 0.006 1 182 115 18 GLN HA H 4.691 0.015 1 183 115 18 GLN HB2 H 2.003 0.018 2 184 115 18 GLN HB3 H 1.817 0.005 2 185 115 18 GLN HG2 H 2.096 0.002 2 186 115 18 GLN HG3 H 2.028 0.003 2 187 115 18 GLN HE21 H 7.611 0.004 2 188 115 18 GLN HE22 H 6.932 0.004 2 189 115 18 GLN C C 172.587 0.000 1 190 115 18 GLN CA C 52.787 0.009 1 191 115 18 GLN CB C 30.109 0.001 1 192 115 18 GLN CG C 33.998 0.000 1 193 115 18 GLN CD C 180.272 0.012 1 194 115 18 GLN N N 119.854 0.038 1 195 115 18 GLN NE2 N 111.842 0.026 1 196 116 19 PRO HA H 4.526 0.007 1 197 116 19 PRO HB2 H 1.952 0.006 2 198 116 19 PRO HB3 H 2.366 0.006 2 199 116 19 PRO HG2 H 1.943 0.003 2 200 116 19 PRO HG3 H 1.936 0.009 2 201 116 19 PRO HD2 H 3.307 0.008 2 202 116 19 PRO HD3 H 3.421 0.007 2 203 116 19 PRO C C 176.958 0.000 1 204 116 19 PRO CA C 62.106 0.012 1 205 116 19 PRO CB C 32.375 0.006 1 206 116 19 PRO CG C 27.524 0.003 1 207 116 19 PRO CD C 50.185 0.002 1 208 117 20 GLU H H 8.806 0.004 1 209 117 20 GLU HA H 4.079 0.007 1 210 117 20 GLU HB3 H 1.990 0.011 2 211 117 20 GLU HG3 H 2.297 0.010 2 212 117 20 GLU C C 176.961 0.028 1 213 117 20 GLU CA C 58.256 0.016 1 214 117 20 GLU CB C 29.653 0.023 1 215 117 20 GLU CG C 36.194 0.030 1 216 117 20 GLU N N 119.774 0.038 1 217 118 21 ASP H H 8.449 0.007 1 218 118 21 ASP HA H 4.482 0.007 1 219 118 21 ASP HB2 H 2.867 0.005 2 220 118 21 ASP HB3 H 2.677 0.015 2 221 118 21 ASP C C 175.271 0.022 1 222 118 21 ASP CA C 54.231 0.018 1 223 118 21 ASP CB C 40.460 0.009 1 224 118 21 ASP N N 116.513 0.078 1 225 119 22 ARG H H 7.448 0.009 1 226 119 22 ARG HA H 4.491 0.011 1 227 119 22 ARG HB2 H 1.650 0.026 2 228 119 22 ARG HB3 H 2.027 0.013 2 229 119 22 ARG HG3 H 1.598 0.003 2 230 119 22 ARG HD2 H 3.128 0.007 2 231 119 22 ARG HD3 H 3.196 0.004 2 232 119 22 ARG C C 174.745 0.024 1 233 119 22 ARG CA C 54.806 0.026 1 234 119 22 ARG CB C 32.004 0.015 1 235 119 22 ARG CG C 26.408 0.005 1 236 119 22 ARG CD C 43.231 0.026 1 237 119 22 ARG N N 115.342 0.022 1 238 120 23 LYS H H 7.982 0.006 1 239 120 23 LYS HA H 4.489 0.015 1 240 120 23 LYS HB2 H 1.735 0.006 2 241 120 23 LYS HB3 H 1.857 0.015 2 242 120 23 LYS HG2 H 1.571 0.011 2 243 120 23 LYS HG3 H 1.493 0.004 2 244 120 23 LYS HD2 H 1.767 0.004 2 245 120 23 LYS HD3 H 1.704 0.007 2 246 120 23 LYS HE3 H 3.030 0.004 2 247 120 23 LYS C C 173.641 0.000 1 248 120 23 LYS CA C 54.621 0.005 1 249 120 23 LYS CB C 31.611 0.000 1 250 120 23 LYS CG C 24.961 0.000 1 251 120 23 LYS CD C 29.024 0.000 1 252 120 23 LYS CE C 42.417 0.000 1 253 120 23 LYS N N 119.981 0.043 1 254 121 24 PRO HA H 4.813 0.012 1 255 121 24 PRO HB2 H 1.495 0.008 2 256 121 24 PRO HB3 H 2.025 0.008 2 257 121 24 PRO HG2 H 1.389 0.004 2 258 121 24 PRO HG3 H 1.678 0.006 2 259 121 24 PRO HD2 H 3.637 0.012 2 260 121 24 PRO HD3 H 3.433 0.010 2 261 121 24 PRO C C 174.901 0.000 1 262 121 24 PRO CA C 62.720 0.042 1 263 121 24 PRO CB C 33.066 0.014 1 264 121 24 PRO CG C 27.116 0.000 1 265 121 24 PRO CD C 50.246 0.001 1 266 122 25 TYR H H 8.287 0.005 1 267 122 25 TYR HA H 5.134 0.015 1 268 122 25 TYR HB2 H 3.039 0.011 2 269 122 25 TYR HB3 H 2.849 0.010 2 270 122 25 TYR HD1 H 6.908 0.005 3 271 122 25 TYR HD2 H 6.908 0.005 3 272 122 25 TYR HE1 H 6.387 0.008 3 273 122 25 TYR HE2 H 6.387 0.008 3 274 122 25 TYR C C 172.672 0.019 1 275 122 25 TYR CA C 55.650 0.011 1 276 122 25 TYR CB C 40.394 0.044 1 277 122 25 TYR CD1 C 134.228 0.023 3 278 122 25 TYR CD2 C 134.228 0.023 3 279 122 25 TYR CE1 C 117.171 0.003 3 280 122 25 TYR CE2 C 117.171 0.003 3 281 122 25 TYR N N 111.573 0.036 1 282 123 26 LEU H H 9.073 0.005 1 283 123 26 LEU HA H 4.907 0.016 1 284 123 26 LEU HB2 H 1.271 0.008 2 285 123 26 LEU HB3 H 1.816 0.014 2 286 123 26 LEU HG H 1.441 0.006 1 287 123 26 LEU HD1 H 0.652 0.010 . 288 123 26 LEU HD2 H 0.538 0.021 . 289 123 26 LEU C C 174.277 0.001 1 290 123 26 LEU CA C 53.789 0.022 1 291 123 26 LEU CB C 44.717 0.014 1 292 123 26 LEU CG C 26.403 0.000 1 293 123 26 LEU CD1 C 25.498 0.005 2 294 123 26 LEU CD2 C 24.731 0.001 2 295 123 26 LEU N N 120.288 0.023 1 296 124 27 TRP H H 9.628 0.004 1 297 124 27 TRP HA H 5.555 0.015 1 298 124 27 TRP HB2 H 2.967 0.010 2 299 124 27 TRP HB3 H 3.571 0.010 2 300 124 27 TRP HD1 H 7.232 0.018 1 301 124 27 TRP HE1 H 10.514 0.005 1 302 124 27 TRP HE3 H 7.425 0.009 1 303 124 27 TRP HZ2 H 7.409 0.004 1 304 124 27 TRP HZ3 H 7.041 0.004 1 305 124 27 TRP HH2 H 7.141 0.007 1 306 124 27 TRP C C 173.810 0.030 1 307 124 27 TRP CA C 55.161 0.029 1 308 124 27 TRP CB C 31.383 0.033 1 309 124 27 TRP CD1 C 125.682 0.043 1 310 124 27 TRP CE3 C 120.122 0.001 1 311 124 27 TRP CZ2 C 114.873 0.001 1 312 124 27 TRP CZ3 C 121.750 0.000 1 313 124 27 TRP CH2 C 124.750 0.022 1 314 124 27 TRP N N 130.187 0.049 1 315 124 27 TRP NE1 N 130.357 0.035 1 316 125 28 ILE H H 8.867 0.005 1 317 125 28 ILE HA H 4.814 0.015 1 318 125 28 ILE HB H 1.858 0.012 1 319 125 28 ILE HG12 H 1.735 0.008 2 320 125 28 ILE HG13 H 0.991 0.008 2 321 125 28 ILE HG2 H 1.061 0.010 . 322 125 28 ILE HD1 H 0.888 0.010 . 323 125 28 ILE C C 173.004 0.032 1 324 125 28 ILE CA C 60.152 0.034 1 325 125 28 ILE CB C 41.018 0.056 1 326 125 28 ILE CG1 C 28.092 0.000 1 327 125 28 ILE CG2 C 19.597 0.003 1 328 125 28 ILE CD1 C 15.405 0.009 1 329 125 28 ILE N N 128.941 0.037 1 330 126 29 LYS H H 8.789 0.004 1 331 126 29 LYS HA H 4.553 0.006 1 332 126 29 LYS HB2 H 1.146 0.022 2 333 126 29 LYS HB3 H 1.206 0.007 2 334 126 29 LYS HG2 H 0.973 0.014 2 335 126 29 LYS HG3 H 1.033 0.004 2 336 126 29 LYS HD2 H 1.202 0.004 2 337 126 29 LYS HD3 H 1.148 0.024 2 338 126 29 LYS HE3 H 2.489 0.005 2 339 126 29 LYS C C 173.764 0.011 1 340 126 29 LYS CA C 55.137 0.018 1 341 126 29 LYS CB C 35.952 0.019 1 342 126 29 LYS CG C 23.577 0.010 1 343 126 29 LYS CD C 29.162 0.003 1 344 126 29 LYS CE C 41.262 0.000 1 345 126 29 LYS N N 124.705 0.037 1 346 127 30 TRP H H 7.408 0.004 1 347 127 30 TRP HA H 5.010 0.008 1 348 127 30 TRP HB2 H 3.363 0.007 2 349 127 30 TRP HB3 H 3.049 0.009 2 350 127 30 TRP HD1 H 6.240 0.009 1 351 127 30 TRP HE1 H 5.842 0.012 1 352 127 30 TRP HE3 H 6.813 0.007 1 353 127 30 TRP HZ2 H 7.046 0.009 1 354 127 30 TRP HZ3 H 6.305 0.006 1 355 127 30 TRP HH2 H 6.305 0.007 1 356 127 30 TRP C C 173.354 0.006 1 357 127 30 TRP CA C 57.079 0.012 1 358 127 30 TRP CB C 29.480 0.058 1 359 127 30 TRP CD1 C 124.180 0.012 1 360 127 30 TRP CE3 C 119.935 0.000 1 361 127 30 TRP CZ2 C 115.185 0.000 1 362 127 30 TRP CZ3 C 122.511 0.000 1 363 127 30 TRP CH2 C 120.685 0.000 1 364 127 30 TRP N N 118.127 0.023 1 365 127 30 TRP NE1 N 125.815 0.061 1 366 128 31 SER H H 8.972 0.004 1 367 128 31 SER HA H 5.137 0.007 1 368 128 31 SER HB2 H 3.540 0.013 2 369 128 31 SER HB3 H 3.925 0.012 2 370 128 31 SER C C 171.258 0.000 1 371 128 31 SER CA C 55.299 0.011 1 372 128 31 SER CB C 63.849 0.003 1 373 128 31 SER N N 113.791 0.034 1 374 129 32 PRO HA H 4.953 0.002 1 375 129 32 PRO HG2 H 1.988 0.002 2 376 129 32 PRO HG3 H 2.542 0.002 2 377 129 32 PRO HD3 H 3.779 0.007 2 378 129 32 PRO CG C 30.810 0.000 1 379 129 32 PRO CD C 50.305 0.000 1 380 130 33 PRO HA H 4.515 0.005 1 381 130 33 PRO HB2 H 2.198 0.004 2 382 130 33 PRO HB3 H 2.214 0.000 2 383 130 33 PRO HG2 H 2.205 0.007 2 384 130 33 PRO HG3 H 1.811 0.009 2 385 130 33 PRO HD2 H 3.529 0.008 2 386 130 33 PRO HD3 H 3.763 0.013 2 387 130 33 PRO C C 176.322 0.009 1 388 130 33 PRO CA C 62.668 0.056 1 389 130 33 PRO CB C 32.077 0.032 1 390 130 33 PRO CG C 26.722 0.000 1 391 130 33 PRO CD C 50.314 0.000 1 392 131 34 THR H H 8.128 0.003 1 393 131 34 THR HA H 4.147 0.008 1 394 131 34 THR HB H 4.104 0.005 1 395 131 34 THR HG2 H 1.217 0.006 . 396 131 34 THR C C 174.576 0.026 1 397 131 34 THR CA C 62.833 0.037 1 398 131 34 THR CB C 69.346 0.031 1 399 131 34 THR CG2 C 21.904 0.036 1 400 131 34 THR N N 113.844 0.030 1 401 132 35 LEU H H 8.336 0.006 1 402 132 35 LEU HA H 4.432 0.006 1 403 132 35 LEU HB2 H 1.508 0.011 2 404 132 35 LEU HB3 H 1.599 0.007 2 405 132 35 LEU HG H 1.548 0.010 1 406 132 35 LEU HD1 H 0.754 0.004 . 407 132 35 LEU HD2 H 0.785 0.003 . 408 132 35 LEU C C 176.794 0.026 1 409 132 35 LEU CA C 54.799 0.036 1 410 132 35 LEU CB C 42.344 0.005 1 411 132 35 LEU CG C 26.348 0.000 1 412 132 35 LEU CD1 C 23.699 0.006 2 413 132 35 LEU CD2 C 25.082 0.003 2 414 132 35 LEU N N 125.831 0.039 1 415 133 36 ILE H H 8.054 0.007 1 416 133 36 ILE HA H 4.070 0.007 1 417 133 36 ILE HB H 1.817 0.008 1 418 133 36 ILE HG12 H 1.176 0.004 2 419 133 36 ILE HG13 H 1.427 0.006 2 420 133 36 ILE HG2 H 0.849 0.010 . 421 133 36 ILE HD1 H 0.827 0.009 . 422 133 36 ILE C C 175.690 0.027 1 423 133 36 ILE CA C 61.695 0.019 1 424 133 36 ILE CB C 38.553 0.025 1 425 133 36 ILE CG1 C 27.437 0.011 1 426 133 36 ILE CG2 C 17.444 0.028 1 427 133 36 ILE CD1 C 12.300 0.000 1 428 133 36 ILE N N 121.733 0.051 1 429 134 37 ASP H H 8.254 0.004 1 430 134 37 ASP HA H 4.573 0.005 1 431 134 37 ASP HB2 H 2.570 0.009 2 432 134 37 ASP HB3 H 2.748 0.011 2 433 134 37 ASP C C 176.011 0.028 1 434 134 37 ASP CA C 54.346 0.013 1 435 134 37 ASP CB C 41.096 0.009 1 436 134 37 ASP N N 121.852 0.045 1 437 135 38 LEU H H 8.052 0.005 1 438 135 38 LEU HA H 4.225 0.012 1 439 135 38 LEU HB3 H 1.591 0.011 2 440 135 38 LEU HG H 1.590 0.013 1 441 135 38 LEU HD1 H 0.778 0.007 . 442 135 38 LEU HD2 H 0.836 0.007 . 443 135 38 LEU C C 177.779 0.028 1 444 135 38 LEU CA C 55.748 0.020 1 445 135 38 LEU CB C 42.220 0.024 1 446 135 38 LEU CG C 26.613 0.053 1 447 135 38 LEU CD1 C 23.293 0.005 2 448 135 38 LEU CD2 C 24.933 0.039 2 449 135 38 LEU N N 122.044 0.055 1 450 136 39 LYS H H 8.295 0.006 1 451 136 39 LYS HA H 4.225 0.008 1 452 136 39 LYS HB3 H 1.811 0.008 2 453 136 39 LYS HG2 H 1.342 0.003 2 454 136 39 LYS HG3 H 1.380 0.012 2 455 136 39 LYS HD3 H 1.602 0.005 2 456 136 39 LYS HE3 H 2.925 0.004 2 457 136 39 LYS C C 177.024 0.033 1 458 136 39 LYS CA C 57.161 0.028 1 459 136 39 LYS CB C 32.220 0.037 1 460 136 39 LYS CG C 24.525 0.036 1 461 136 39 LYS CD C 28.830 0.017 1 462 136 39 LYS CE C 42.117 0.005 1 463 136 39 LYS N N 119.589 0.024 1 464 137 40 THR H H 7.787 0.005 1 465 137 40 THR HA H 4.189 0.007 1 466 137 40 THR HB H 3.996 0.020 1 467 137 40 THR HG2 H 1.088 0.010 . 468 137 40 THR C C 174.914 0.018 1 469 137 40 THR CA C 62.152 0.029 1 470 137 40 THR CB C 69.513 0.033 1 471 137 40 THR CG2 C 21.337 0.125 1 472 137 40 THR N N 112.003 0.032 1 473 138 41 GLY H H 8.017 0.004 1 474 138 41 GLY HA2 H 3.780 0.007 2 475 138 41 GLY HA3 H 3.940 0.008 . 476 138 41 GLY C C 173.470 0.049 1 477 138 41 GLY CA C 45.370 0.029 1 478 138 41 GLY N N 109.975 0.027 1 479 139 42 TRP H H 7.787 0.004 1 480 139 42 TRP HA H 4.634 0.012 1 481 139 42 TRP HB2 H 3.172 0.008 2 482 139 42 TRP HB3 H 3.176 0.013 2 483 139 42 TRP HD1 H 7.045 0.007 1 484 139 42 TRP HE1 H 10.100 0.010 1 485 139 42 TRP HE3 H 7.497 0.007 1 486 139 42 TRP HZ2 H 7.407 0.004 1 487 139 42 TRP HZ3 H 7.040 0.002 1 488 139 42 TRP HH2 H 7.136 0.016 1 489 139 42 TRP C C 175.349 0.027 1 490 139 42 TRP CA C 56.762 0.005 1 491 139 42 TRP CB C 29.199 0.001 1 492 139 42 TRP CD1 C 126.878 0.036 1 493 139 42 TRP CE3 C 120.657 0.003 1 494 139 42 TRP CZ2 C 114.511 0.000 1 495 139 42 TRP CZ3 C 121.908 0.000 1 496 139 42 TRP CH2 C 124.407 0.000 1 497 139 42 TRP N N 119.581 0.029 1 498 139 42 TRP NE1 N 129.257 0.067 1 499 140 43 PHE H H 7.871 0.004 1 500 140 43 PHE HA H 4.675 0.025 1 501 140 43 PHE HB2 H 2.980 0.010 2 502 140 43 PHE HB3 H 2.992 0.007 2 503 140 43 PHE HD1 H 7.013 0.006 3 504 140 43 PHE HD2 H 7.013 0.006 3 505 140 43 PHE HE1 H 7.184 0.003 3 506 140 43 PHE HE2 H 7.184 0.003 3 507 140 43 PHE HZ H 7.185 0.003 1 508 140 43 PHE C C 174.658 0.020 1 509 140 43 PHE CA C 57.106 0.019 1 510 140 43 PHE CB C 40.150 0.044 1 511 140 43 PHE CD1 C 132.029 0.001 3 512 140 43 PHE CD2 C 132.029 0.001 3 513 140 43 PHE CE1 C 131.273 0.002 3 514 140 43 PHE CE2 C 131.273 0.002 3 515 140 43 PHE CZ C 129.653 0.000 1 516 140 43 PHE N N 119.509 0.036 1 517 141 44 THR H H 8.380 0.004 1 518 141 44 THR HA H 4.323 0.007 1 519 141 44 THR HB H 4.001 0.007 1 520 141 44 THR HG2 H 1.125 0.006 . 521 141 44 THR C C 173.009 0.024 1 522 141 44 THR CA C 61.830 0.002 1 523 141 44 THR CB C 70.489 0.033 1 524 141 44 THR CG2 C 21.557 0.001 1 525 141 44 THR N N 116.290 0.023 1 526 142 45 LEU H H 7.972 0.004 1 527 142 45 LEU HA H 4.519 0.006 1 528 142 45 LEU HB2 H 0.609 0.009 2 529 142 45 LEU HB3 H 1.529 0.008 2 530 142 45 LEU HG H 0.849 0.007 1 531 142 45 LEU HD1 H 0.421 0.007 . 532 142 45 LEU C C 174.651 0.029 1 533 142 45 LEU CA C 53.847 0.021 1 534 142 45 LEU CB C 44.418 0.004 1 535 142 45 LEU CG C 25.943 0.025 1 536 142 45 LEU CD1 C 22.831 0.001 2 537 142 45 LEU N N 124.270 0.029 1 538 143 46 LEU H H 8.330 0.005 1 539 143 46 LEU HA H 4.666 0.006 1 540 143 46 LEU HB2 H 1.415 0.022 2 541 143 46 LEU HB3 H 1.342 0.006 2 542 143 46 LEU HG H 0.842 0.005 1 543 143 46 LEU HD1 H 0.857 0.007 . 544 143 46 LEU HD2 H 0.858 0.008 . 545 143 46 LEU C C 176.553 0.016 1 546 143 46 LEU CA C 52.236 0.028 1 547 143 46 LEU CB C 44.725 0.035 1 548 143 46 LEU CG C 26.751 0.000 1 549 143 46 LEU CD1 C 23.480 0.000 2 550 143 46 LEU CD2 C 25.480 0.000 2 551 143 46 LEU N N 120.086 0.043 1 552 144 47 TYR H H 8.674 0.006 1 553 144 47 TYR HA H 5.650 0.015 1 554 144 47 TYR HB2 H 2.876 0.009 2 555 144 47 TYR HB3 H 2.605 0.010 2 556 144 47 TYR HD1 H 7.099 0.008 3 557 144 47 TYR HD2 H 7.099 0.008 3 558 144 47 TYR HE1 H 6.689 0.007 3 559 144 47 TYR HE2 H 6.689 0.007 3 560 144 47 TYR HH H 9.461 0.004 1 561 144 47 TYR C C 175.013 0.003 1 562 144 47 TYR CA C 57.301 0.015 1 563 144 47 TYR CB C 43.200 0.000 1 564 144 47 TYR N N 115.644 0.051 1 565 145 48 GLU H H 8.186 0.005 1 566 145 48 GLU HA H 4.835 0.006 1 567 145 48 GLU HB2 H 1.381 0.013 2 568 145 48 GLU HB3 H 1.471 0.011 2 569 145 48 GLU HG2 H 2.220 0.016 2 570 145 48 GLU HG3 H 2.075 0.007 2 571 145 48 GLU C C 173.623 0.017 1 572 145 48 GLU CA C 54.810 0.047 1 573 145 48 GLU CB C 35.923 0.015 1 574 145 48 GLU CG C 38.301 0.009 1 575 145 48 GLU N N 120.669 0.055 1 576 146 49 ILE H H 8.707 0.005 1 577 146 49 ILE HA H 5.069 0.022 1 578 146 49 ILE HB H 1.496 0.010 1 579 146 49 ILE HG12 H 0.570 0.014 2 580 146 49 ILE HG13 H 1.120 0.005 2 581 146 49 ILE HG2 H 0.565 0.018 . 582 146 49 ILE HD1 H 0.510 0.004 . 583 146 49 ILE C C 174.840 0.003 1 584 146 49 ILE CA C 58.375 0.025 1 585 146 49 ILE CB C 42.256 0.011 1 586 146 49 ILE CG1 C 26.871 0.074 1 587 146 49 ILE CG2 C 18.113 0.044 1 588 146 49 ILE CD1 C 15.198 0.005 1 589 146 49 ILE N N 118.773 0.055 1 590 147 50 ARG H H 8.922 0.005 1 591 147 50 ARG HA H 5.882 0.015 1 592 147 50 ARG HB2 H 0.767 0.001 2 593 147 50 ARG HB3 H 1.055 0.008 2 594 147 50 ARG HD2 H 3.017 0.007 2 595 147 50 ARG HD3 H 2.901 0.003 2 596 147 50 ARG HH22 H 7.822 0.004 2 597 147 50 ARG HH21 H 6.902 0.004 2 598 147 50 ARG C C 172.997 0.011 1 599 147 50 ARG CA C 53.454 0.066 1 600 147 50 ARG CB C 34.273 0.055 1 601 147 50 ARG CG C 23.891 0.000 1 602 147 50 ARG CD C 42.573 0.000 1 603 147 50 ARG N N 120.594 0.032 1 604 147 50 ARG NH2 N 113.396 0.000 2 605 148 51 LEU H H 9.242 0.005 1 606 148 51 LEU HA H 6.200 0.017 1 607 148 51 LEU HB2 H 1.789 0.007 2 608 148 51 LEU HB3 H 2.079 0.009 2 609 148 51 LEU HG H 1.877 0.003 1 610 148 51 LEU HD1 H 1.021 0.007 . 611 148 51 LEU HD2 H 0.760 0.006 . 612 148 51 LEU C C 175.544 0.046 1 613 148 51 LEU CA C 54.601 0.072 1 614 148 51 LEU CB C 46.908 0.013 1 615 148 51 LEU CG C 27.536 0.003 1 616 148 51 LEU CD1 C 27.320 0.002 2 617 148 51 LEU CD2 C 26.319 0.002 2 618 148 51 LEU N N 119.958 0.023 1 619 149 52 LYS H H 8.399 0.005 1 620 149 52 LYS HA H 4.945 0.020 1 621 149 52 LYS HB2 H 1.183 0.005 2 622 149 52 LYS HB3 H 1.721 0.005 2 623 149 52 LYS HG2 H -0.090 0.009 2 624 149 52 LYS HG3 H 0.455 0.005 2 625 149 52 LYS HD2 H 0.072 0.008 2 626 149 52 LYS HD3 H -0.767 0.008 2 627 149 52 LYS HE2 H 1.631 0.007 2 628 149 52 LYS HE3 H 1.870 0.006 2 629 149 52 LYS C C 172.459 0.000 1 630 149 52 LYS CA C 54.828 0.032 1 631 149 52 LYS CB C 32.809 0.027 1 632 149 52 LYS CG C 21.209 0.001 1 633 149 52 LYS CD C 27.289 0.000 1 634 149 52 LYS CE C 41.359 0.000 1 635 149 52 LYS N N 116.000 0.032 1 636 150 53 PRO HA H 4.103 0.010 1 637 150 53 PRO HB2 H 1.527 0.007 2 638 150 53 PRO HG3 H 1.875 0.006 2 639 150 53 PRO HD2 H 3.595 0.016 2 640 150 53 PRO HD3 H 3.265 0.010 2 641 150 53 PRO C C 178.630 0.018 1 642 150 53 PRO CA C 61.651 0.015 1 643 150 53 PRO CB C 31.521 0.018 1 644 150 53 PRO CG C 26.842 0.000 1 645 150 53 PRO CD C 49.471 0.001 1 646 151 54 GLU H H 8.865 0.006 1 647 151 54 GLU HA H 3.580 0.009 1 648 151 54 GLU HB3 H 1.899 0.008 2 649 151 54 GLU HG3 H 2.175 0.009 2 650 151 54 GLU C C 176.912 0.038 1 651 151 54 GLU CA C 60.163 0.012 1 652 151 54 GLU CB C 30.024 0.021 1 653 151 54 GLU CG C 35.751 0.024 1 654 151 54 GLU N N 125.100 0.048 1 655 152 55 LYS H H 8.356 0.004 1 656 152 55 LYS HA H 4.150 0.010 1 657 152 55 LYS HB2 H 1.675 0.010 2 658 152 55 LYS HB3 H 1.899 0.010 2 659 152 55 LYS HG2 H 1.307 0.015 2 660 152 55 LYS HG3 H 1.362 0.004 2 661 152 55 LYS HD3 H 1.593 0.019 2 662 152 55 LYS HE3 H 2.919 0.011 2 663 152 55 LYS C C 176.530 0.013 1 664 152 55 LYS CA C 56.088 0.009 1 665 152 55 LYS CB C 31.681 0.019 1 666 152 55 LYS CG C 25.135 0.015 1 667 152 55 LYS CD C 28.713 0.003 1 668 152 55 LYS CE C 42.197 0.000 1 669 152 55 LYS N N 113.857 0.039 1 670 153 56 ALA H H 7.359 0.004 1 671 153 56 ALA HA H 4.252 0.015 1 672 153 56 ALA HB H 1.335 0.003 . 673 153 56 ALA C C 177.098 0.000 1 674 153 56 ALA CA C 51.651 0.011 1 675 153 56 ALA CB C 20.289 0.014 1 676 153 56 ALA N N 121.720 0.022 1 677 154 57 ALA HA H 4.171 0.005 1 678 154 57 ALA HB H 1.376 0.012 . 679 154 57 ALA C C 177.719 0.011 1 680 154 57 ALA CA C 53.285 0.021 1 681 154 57 ALA CB C 19.767 0.029 1 682 155 58 GLU H H 7.527 0.004 1 683 155 58 GLU HA H 4.556 0.012 1 684 155 58 GLU HB2 H 2.032 0.005 2 685 155 58 GLU HB3 H 1.857 0.013 2 686 155 58 GLU HG2 H 2.223 0.005 2 687 155 58 GLU HG3 H 2.257 0.004 2 688 155 58 GLU C C 174.857 0.006 1 689 155 58 GLU CA C 54.771 0.017 1 690 155 58 GLU CB C 32.247 0.040 1 691 155 58 GLU CG C 35.789 0.011 1 692 155 58 GLU N N 115.658 0.029 1 693 156 59 TRP H H 8.499 0.006 1 694 156 59 TRP HA H 4.334 0.010 1 695 156 59 TRP HB2 H 2.808 0.000 2 696 156 59 TRP HB3 H 2.820 0.009 2 697 156 59 TRP HD1 H 7.119 0.008 1 698 156 59 TRP HE1 H 10.038 0.010 1 699 156 59 TRP HE3 H 6.854 0.010 1 700 156 59 TRP HZ2 H 7.101 0.003 1 701 156 59 TRP HZ3 H 6.619 0.006 1 702 156 59 TRP HH2 H 6.642 0.009 1 703 156 59 TRP C C 176.227 0.017 1 704 156 59 TRP CA C 56.986 0.020 1 705 156 59 TRP CB C 31.064 0.034 1 706 156 59 TRP CD1 C 128.173 0.009 1 707 156 59 TRP CE3 C 119.174 0.004 1 708 156 59 TRP CZ2 C 114.054 0.011 1 709 156 59 TRP CZ3 C 121.865 0.011 1 710 156 59 TRP CH2 C 124.926 0.004 1 711 156 59 TRP N N 121.007 0.031 1 712 156 59 TRP NE1 N 129.845 0.075 1 713 157 60 GLU H H 8.930 0.006 1 714 157 60 GLU HA H 4.689 0.014 1 715 157 60 GLU HB3 H 2.215 0.007 2 716 157 60 GLU HG3 H 2.414 0.008 2 717 157 60 GLU C C 174.904 0.025 1 718 157 60 GLU CA C 55.797 0.025 1 719 157 60 GLU CB C 31.671 0.039 1 720 157 60 GLU CG C 36.390 0.012 1 721 157 60 GLU N N 123.107 0.050 1 722 158 61 ILE H H 8.371 0.004 1 723 158 61 ILE HA H 4.972 0.015 1 724 158 61 ILE HB H 1.611 0.006 1 725 158 61 ILE HG13 H 0.993 0.006 2 726 158 61 ILE HG2 H 0.783 0.007 . 727 158 61 ILE HD1 H 0.757 0.006 . 728 158 61 ILE C C 175.938 0.023 1 729 158 61 ILE CA C 60.029 0.007 1 730 158 61 ILE CB C 39.652 0.015 1 731 158 61 ILE CG1 C 28.502 0.000 1 732 158 61 ILE CG2 C 17.532 0.000 1 733 158 61 ILE CD1 C 13.312 0.005 1 734 158 61 ILE N N 124.822 0.044 1 735 159 62 HIS H H 9.326 0.005 1 736 159 62 HIS HA H 4.750 0.005 1 737 159 62 HIS HB2 H 2.278 0.012 2 738 159 62 HIS HB3 H 2.650 0.010 2 739 159 62 HIS HD2 H 6.454 0.007 1 740 159 62 HIS HE1 H 7.911 0.012 1 741 159 62 HIS C C 173.704 0.011 1 742 159 62 HIS CA C 54.910 0.036 1 743 159 62 HIS CB C 34.940 0.060 1 744 159 62 HIS CD2 C 116.887 0.001 1 745 159 62 HIS CE1 C 138.864 0.012 1 746 159 62 HIS N N 125.647 0.070 1 747 160 63 PHE H H 9.207 0.005 1 748 160 63 PHE HA H 4.897 0.008 1 749 160 63 PHE HB2 H 3.490 0.012 2 750 160 63 PHE HB3 H 3.253 0.010 2 751 160 63 PHE HD1 H 7.580 0.006 3 752 160 63 PHE HD2 H 7.580 0.006 3 753 160 63 PHE HE1 H 7.530 0.004 3 754 160 63 PHE HE2 H 7.530 0.004 3 755 160 63 PHE HZ H 7.516 0.011 1 756 160 63 PHE C C 174.606 0.024 1 757 160 63 PHE CA C 58.097 0.030 1 758 160 63 PHE CB C 39.192 0.033 1 759 160 63 PHE CD1 C 132.852 0.024 3 760 160 63 PHE CD2 C 132.852 0.024 3 761 160 63 PHE CE1 C 131.418 0.000 3 762 160 63 PHE CE2 C 131.418 0.000 3 763 160 63 PHE CZ C 130.360 0.000 1 764 160 63 PHE N N 124.930 0.036 1 765 161 64 ALA H H 8.371 0.006 1 766 161 64 ALA HA H 4.645 0.017 1 767 161 64 ALA HB H 1.334 0.006 . 768 161 64 ALA C C 177.327 0.004 1 769 161 64 ALA CA C 51.333 0.054 1 770 161 64 ALA CB C 19.696 0.028 1 771 161 64 ALA N N 130.696 0.035 1 772 162 65 GLY H H 6.059 0.006 1 773 162 65 GLY HA2 H 3.319 0.012 2 774 162 65 GLY HA3 H 4.014 0.008 . 775 162 65 GLY C C 173.920 0.009 1 776 162 65 GLY CA C 47.245 0.038 1 777 162 65 GLY N N 105.725 0.036 1 778 163 66 GLN H H 9.029 0.005 1 779 163 66 GLN HA H 5.120 0.014 1 780 163 66 GLN HB2 H 2.464 0.022 2 781 163 66 GLN HB3 H 2.081 0.019 2 782 163 66 GLN HG2 H 2.496 0.011 2 783 163 66 GLN HG3 H 2.424 0.014 2 784 163 66 GLN HE21 H 7.683 0.006 2 785 163 66 GLN HE22 H 7.016 0.005 2 786 163 66 GLN C C 176.832 0.071 1 787 163 66 GLN CA C 55.887 0.015 1 788 163 66 GLN CB C 30.063 0.030 1 789 163 66 GLN CG C 34.771 0.008 1 790 163 66 GLN CD C 180.680 0.004 1 791 163 66 GLN N N 122.418 0.043 1 792 163 66 GLN NE2 N 112.346 0.039 1 793 164 67 GLN H H 7.746 0.004 1 794 164 67 GLN HA H 4.373 0.010 1 795 164 67 GLN HB3 H 2.467 0.010 2 796 164 67 GLN HG2 H 2.759 0.008 2 797 164 67 GLN HG3 H 2.633 0.011 2 798 164 67 GLN HE21 H 7.837 0.004 2 799 164 67 GLN HE22 H 7.085 0.006 2 800 164 67 GLN C C 173.020 0.009 1 801 164 67 GLN CA C 56.025 0.018 1 802 164 67 GLN CB C 30.868 0.033 1 803 164 67 GLN CG C 34.548 0.032 1 804 164 67 GLN CD C 180.879 0.011 1 805 164 67 GLN N N 119.220 0.028 1 806 164 67 GLN NE2 N 112.457 0.020 1 807 165 68 THR H H 7.716 0.004 1 808 165 68 THR HA H 3.264 0.006 1 809 165 68 THR HB H 3.973 0.007 1 810 165 68 THR HG2 H 0.764 0.005 . 811 165 68 THR C C 171.726 0.022 1 812 165 68 THR CA C 58.963 0.090 1 813 165 68 THR CB C 66.777 0.031 1 814 165 68 THR CG2 C 20.891 0.000 1 815 165 68 THR N N 104.368 0.058 1 816 166 69 GLU H H 6.562 0.004 1 817 166 69 GLU HA H 4.597 0.011 1 818 166 69 GLU HB2 H 1.825 0.009 2 819 166 69 GLU HB3 H 1.747 0.006 2 820 166 69 GLU HG2 H 1.885 0.007 2 821 166 69 GLU HG3 H 2.061 0.008 2 822 166 69 GLU C C 174.977 0.044 1 823 166 69 GLU CA C 53.742 0.023 1 824 166 69 GLU CB C 33.177 0.030 1 825 166 69 GLU CG C 34.767 0.005 1 826 166 69 GLU N N 113.260 0.060 1 827 167 70 PHE H H 9.385 0.005 1 828 167 70 PHE HA H 4.545 0.010 1 829 167 70 PHE HB2 H 3.184 0.012 2 830 167 70 PHE HB3 H 2.679 0.010 2 831 167 70 PHE HD1 H 7.297 0.006 3 832 167 70 PHE HD2 H 7.297 0.006 3 833 167 70 PHE HE1 H 7.110 0.004 3 834 167 70 PHE HE2 H 7.110 0.004 3 835 167 70 PHE C C 172.620 0.012 1 836 167 70 PHE CA C 58.957 0.023 1 837 167 70 PHE CB C 45.667 0.033 1 838 167 70 PHE CD1 C 131.169 0.000 3 839 167 70 PHE CD2 C 131.169 0.000 3 840 167 70 PHE CE1 C 131.169 0.000 3 841 167 70 PHE CE2 C 131.169 0.000 3 842 167 70 PHE N N 122.043 0.038 1 843 168 71 LYS H H 7.129 0.008 1 844 168 71 LYS HA H 5.667 0.010 1 845 168 71 LYS HB2 H 1.226 0.006 2 846 168 71 LYS HB3 H 1.372 0.008 2 847 168 71 LYS HG2 H 1.333 0.006 2 848 168 71 LYS HG3 H 1.120 0.008 2 849 168 71 LYS HD2 H 1.013 0.005 2 850 168 71 LYS HD3 H 0.771 0.005 2 851 168 71 LYS HE2 H 2.255 0.001 2 852 168 71 LYS HE3 H 2.258 0.006 2 853 168 71 LYS C C 174.656 0.011 1 854 168 71 LYS CA C 54.701 0.021 1 855 168 71 LYS CB C 35.338 0.040 1 856 168 71 LYS CG C 25.296 0.001 1 857 168 71 LYS CD C 29.003 0.001 1 858 168 71 LYS CE C 40.849 0.000 1 859 168 71 LYS N N 122.342 0.041 1 860 169 72 ILE H H 8.978 0.008 1 861 169 72 ILE HA H 4.334 0.012 1 862 169 72 ILE HB H 1.838 0.022 1 863 169 72 ILE HG12 H 1.412 0.016 2 864 169 72 ILE HG13 H 1.228 0.022 2 865 169 72 ILE HG2 H 0.899 0.010 . 866 169 72 ILE HD1 H 0.523 0.018 . 867 169 72 ILE C C 175.258 0.019 1 868 169 72 ILE CA C 59.091 0.022 1 869 169 72 ILE CB C 39.295 0.044 1 870 169 72 ILE CG1 C 26.911 0.002 1 871 169 72 ILE CG2 C 16.753 0.000 1 872 169 72 ILE CD1 C 11.124 0.038 1 873 169 72 ILE N N 122.191 0.086 1 874 170 73 LEU H H 8.647 0.005 1 875 170 73 LEU HA H 4.647 0.014 1 876 170 73 LEU HB2 H 1.793 0.017 2 877 170 73 LEU HB3 H 1.654 0.009 2 878 170 73 LEU HG H 1.651 0.008 1 879 170 73 LEU HD1 H 0.794 0.006 . 880 170 73 LEU HD2 H 0.730 0.012 . 881 170 73 LEU C C 176.979 0.029 1 882 170 73 LEU CA C 56.171 0.017 1 883 170 73 LEU CB C 43.187 0.019 1 884 170 73 LEU CG C 28.357 0.001 1 885 170 73 LEU CD1 C 24.636 0.004 2 886 170 73 LEU CD2 C 23.873 0.004 2 887 170 73 LEU N N 126.298 0.036 1 888 171 74 SER H H 7.438 0.005 1 889 171 74 SER HA H 4.792 0.015 1 890 171 74 SER HB2 H 3.786 0.006 2 891 171 74 SER HB3 H 3.901 0.010 2 892 171 74 SER C C 172.975 0.013 1 893 171 74 SER CA C 57.259 0.024 1 894 171 74 SER CB C 62.829 0.003 1 895 171 74 SER N N 112.997 0.023 1 896 172 75 LEU H H 7.932 0.005 1 897 172 75 LEU HA H 4.454 0.007 1 898 172 75 LEU HB2 H 1.184 0.005 2 899 172 75 LEU HB3 H 1.075 0.005 2 900 172 75 LEU HG H 1.221 0.004 1 901 172 75 LEU HD1 H 0.344 0.007 . 902 172 75 LEU HD2 H 0.299 0.018 . 903 172 75 LEU C C 175.166 0.014 1 904 172 75 LEU CA C 53.276 0.013 1 905 172 75 LEU CB C 45.925 0.014 1 906 172 75 LEU CG C 26.374 0.039 1 907 172 75 LEU CD1 C 25.205 0.028 2 908 172 75 LEU CD2 C 22.784 0.005 2 909 172 75 LEU N N 124.862 0.026 1 910 173 76 HIS H H 8.350 0.006 1 911 173 76 HIS HA H 5.027 0.012 1 912 173 76 HIS HB2 H 2.996 0.006 2 913 173 76 HIS HB3 H 3.054 0.006 2 914 173 76 HIS HD2 H 7.016 0.007 1 915 173 76 HIS HE1 H 7.821 0.002 1 916 173 76 HIS C C 173.227 0.000 1 917 173 76 HIS CA C 53.512 0.003 1 918 173 76 HIS CB C 30.896 0.007 1 919 173 76 HIS CD2 C 119.292 0.003 1 920 173 76 HIS CE1 C 138.480 0.007 1 921 173 76 HIS N N 120.512 0.054 1 922 174 77 PRO HA H 4.194 0.009 1 923 174 77 PRO HB2 H 2.417 0.016 2 924 174 77 PRO HB3 H 2.029 0.007 2 925 174 77 PRO HG2 H 2.156 0.008 2 926 174 77 PRO HG3 H 2.002 0.011 2 927 174 77 PRO HD3 H 3.859 0.006 2 928 174 77 PRO C C 178.280 0.007 1 929 174 77 PRO CA C 63.005 0.026 1 930 174 77 PRO CB C 32.946 0.006 1 931 174 77 PRO CG C 27.913 0.000 1 932 174 77 PRO CD C 51.187 0.000 1 933 175 78 GLY H H 7.323 0.005 1 934 175 78 GLY HA2 H 3.788 0.019 2 935 175 78 GLY HA3 H 4.140 0.007 . 936 175 78 GLY C C 173.983 0.017 1 937 175 78 GLY CA C 46.309 0.067 1 938 175 78 GLY N N 109.449 0.030 1 939 176 79 GLN H H 7.122 0.007 1 940 176 79 GLN HA H 4.564 0.007 1 941 176 79 GLN HB2 H 1.961 0.013 2 942 176 79 GLN HB3 H 2.051 0.005 2 943 176 79 GLN HG2 H 2.190 0.008 2 944 176 79 GLN HG3 H 2.117 0.009 2 945 176 79 GLN HE21 H 7.371 0.004 2 946 176 79 GLN HE22 H 6.762 0.008 2 947 176 79 GLN C C 174.210 0.036 1 948 176 79 GLN CA C 54.321 0.019 1 949 176 79 GLN CB C 30.805 0.021 1 950 176 79 GLN CG C 33.666 0.011 1 951 176 79 GLN N N 116.806 0.026 1 952 176 79 GLN NE2 N 112.997 0.026 1 953 177 80 LYS H H 8.679 0.004 1 954 177 80 LYS HA H 4.989 0.010 1 955 177 80 LYS HB3 H 1.771 0.006 2 956 177 80 LYS HG2 H 1.338 0.006 2 957 177 80 LYS HG3 H 1.250 0.005 2 958 177 80 LYS HD3 H 1.601 0.006 2 959 177 80 LYS HE2 H 2.788 0.008 2 960 177 80 LYS HE3 H 2.694 0.005 2 961 177 80 LYS C C 175.461 0.022 1 962 177 80 LYS CA C 55.580 0.014 1 963 177 80 LYS CB C 33.369 0.046 1 964 177 80 LYS CG C 25.208 0.002 1 965 177 80 LYS CD C 29.174 0.060 1 966 177 80 LYS CE C 41.171 0.000 1 967 177 80 LYS N N 123.628 0.029 1 968 178 81 TYR H H 9.407 0.005 1 969 178 81 TYR HA H 5.084 0.020 1 970 178 81 TYR HB2 H 2.820 0.012 2 971 178 81 TYR HB3 H 2.418 0.011 2 972 178 81 TYR HD1 H 6.817 0.007 3 973 178 81 TYR HD2 H 6.817 0.007 3 974 178 81 TYR HE1 H 6.868 0.006 3 975 178 81 TYR HE2 H 6.868 0.006 3 976 178 81 TYR C C 174.883 0.019 1 977 178 81 TYR CA C 57.082 0.019 1 978 178 81 TYR CB C 41.952 0.036 1 979 178 81 TYR CD1 C 132.415 0.055 3 980 178 81 TYR CD2 C 132.415 0.055 3 981 178 81 TYR CE1 C 117.688 0.000 3 982 178 81 TYR CE2 C 117.688 0.000 3 983 178 81 TYR N N 126.820 0.027 1 984 179 82 LEU H H 8.457 0.005 1 985 179 82 LEU HA H 4.993 0.009 1 986 179 82 LEU HB2 H 1.353 0.013 2 987 179 82 LEU HB3 H 1.458 0.019 2 988 179 82 LEU HG H 1.419 0.005 1 989 179 82 LEU HD1 H 0.767 0.012 . 990 179 82 LEU HD2 H 0.734 0.007 . 991 179 82 LEU C C 176.372 0.006 1 992 179 82 LEU CA C 54.686 0.016 1 993 179 82 LEU CB C 45.287 0.010 1 994 179 82 LEU CG C 28.311 0.001 1 995 179 82 LEU CD1 C 25.457 0.022 2 996 179 82 LEU CD2 C 25.077 0.000 2 997 179 82 LEU N N 119.285 0.049 1 998 180 83 VAL H H 8.442 0.003 1 999 180 83 VAL HA H 5.167 0.015 1 1000 180 83 VAL HB H 1.767 0.007 1 1001 180 83 VAL HG1 H 0.860 0.008 . 1002 180 83 VAL HG2 H 0.867 0.014 . 1003 180 83 VAL C C 175.007 0.004 1 1004 180 83 VAL CA C 60.829 0.027 1 1005 180 83 VAL CB C 35.132 0.026 1 1006 180 83 VAL CG1 C 20.400 0.000 2 1007 180 83 VAL CG2 C 21.279 0.000 2 1008 180 83 VAL N N 119.136 0.036 1 1009 181 84 GLN H H 8.986 0.010 1 1010 181 84 GLN HA H 4.365 0.010 1 1011 181 84 GLN HB3 H 1.712 0.037 2 1012 181 84 GLN HG3 H 2.178 0.013 2 1013 181 84 GLN HE21 H 7.704 0.005 2 1014 181 84 GLN HE22 H 6.839 0.003 2 1015 181 84 GLN C C 172.935 0.017 1 1016 181 84 GLN CA C 55.052 0.013 1 1017 181 84 GLN CB C 36.079 0.030 1 1018 181 84 GLN CG C 36.234 0.002 1 1019 181 84 GLN CD C 180.189 0.012 1 1020 181 84 GLN N N 121.769 0.043 1 1021 181 84 GLN NE2 N 111.899 0.038 1 1022 182 85 VAL H H 8.425 0.005 1 1023 182 85 VAL HA H 5.444 0.013 1 1024 182 85 VAL HB H 1.265 0.007 1 1025 182 85 VAL HG1 H -0.034 0.013 . 1026 182 85 VAL HG2 H 0.305 0.013 . 1027 182 85 VAL C C 172.842 0.022 1 1028 182 85 VAL CA C 59.501 0.039 1 1029 182 85 VAL CB C 35.973 0.003 1 1030 182 85 VAL CG1 C 19.976 0.012 2 1031 182 85 VAL CG2 C 19.975 0.010 2 1032 182 85 VAL N N 116.946 0.029 1 1033 183 86 ARG H H 8.853 0.005 1 1034 183 86 ARG HA H 4.586 0.010 1 1035 183 86 ARG HB2 H 1.394 0.005 2 1036 183 86 ARG HB3 H 2.155 0.004 2 1037 183 86 ARG HG3 H 0.574 0.036 2 1038 183 86 ARG C C 173.613 0.044 1 1039 183 86 ARG CA C 54.760 0.029 1 1040 183 86 ARG CB C 33.484 0.004 1 1041 183 86 ARG CG C 22.657 0.000 1 1042 183 86 ARG N N 122.701 0.048 1 1043 184 87 CYS H H 8.869 0.007 1 1044 184 87 CYS HA H 6.281 0.013 1 1045 184 87 CYS HB2 H 2.814 0.011 2 1046 184 87 CYS HB3 H 2.231 0.017 2 1047 184 87 CYS C C 172.060 0.009 1 1048 184 87 CYS CA C 54.763 0.025 1 1049 184 87 CYS CB C 34.453 0.048 1 1050 184 87 CYS N N 113.995 0.028 1 1051 185 88 LYS H H 8.680 0.004 1 1052 185 88 LYS HA H 4.650 0.011 1 1053 185 88 LYS HB2 H 0.362 0.006 2 1054 185 88 LYS HB3 H 0.377 0.005 2 1055 185 88 LYS HG2 H -0.199 0.013 2 1056 185 88 LYS HG3 H 0.137 0.010 2 1057 185 88 LYS HD2 H 0.091 0.008 2 1058 185 88 LYS HD3 H -0.249 0.009 2 1059 185 88 LYS HE2 H 2.189 0.007 2 1060 185 88 LYS HE3 H 2.153 0.008 2 1061 185 88 LYS C C 172.274 0.000 1 1062 185 88 LYS CA C 53.192 0.008 1 1063 185 88 LYS CB C 33.530 0.008 1 1064 185 88 LYS CG C 20.949 0.000 1 1065 185 88 LYS CD C 27.790 0.000 1 1066 185 88 LYS CE C 41.125 0.001 1 1067 185 88 LYS N N 119.231 0.030 1 1068 186 89 PRO HA H 4.874 0.004 1 1069 186 89 PRO HB2 H 1.570 0.006 2 1070 186 89 PRO HB3 H 1.725 0.006 2 1071 186 89 PRO HG2 H 1.876 0.006 2 1072 186 89 PRO HG3 H 1.360 0.013 2 1073 186 89 PRO HD2 H 3.271 0.005 2 1074 186 89 PRO HD3 H 3.259 0.009 2 1075 186 89 PRO C C 177.163 0.031 1 1076 186 89 PRO CA C 60.867 0.030 1 1077 186 89 PRO CB C 31.041 0.013 1 1078 186 89 PRO CG C 27.238 0.000 1 1079 186 89 PRO CD C 50.323 0.000 1 1080 187 90 ASP H H 8.377 0.006 1 1081 187 90 ASP HA H 4.571 0.007 1 1082 187 90 ASP HB2 H 2.415 0.009 2 1083 187 90 ASP HB3 H 2.442 0.005 2 1084 187 90 ASP C C 176.587 0.019 1 1085 187 90 ASP CA C 56.898 0.049 1 1086 187 90 ASP CB C 40.161 0.011 1 1087 187 90 ASP N N 121.615 0.039 1 1088 188 91 HIS H H 8.020 0.012 1 1089 188 91 HIS HA H 4.487 0.015 1 1090 188 91 HIS HB2 H 3.077 0.000 2 1091 188 91 HIS HB3 H 3.109 0.004 2 1092 188 91 HIS HD2 H 6.843 0.019 1 1093 188 91 HIS HE1 H 7.661 0.000 1 1094 188 91 HIS C C 174.877 0.010 1 1095 188 91 HIS CA C 56.060 0.018 1 1096 188 91 HIS CB C 29.064 0.079 1 1097 188 91 HIS CD2 C 119.921 0.000 1 1098 188 91 HIS CE1 C 137.882 0.000 1 1099 188 91 HIS N N 115.767 0.037 1 1100 189 92 GLY H H 7.648 0.007 1 1101 189 92 GLY HA2 H 3.414 0.013 2 1102 189 92 GLY HA3 H 4.099 0.022 . 1103 189 92 GLY C C 171.977 0.014 1 1104 189 92 GLY CA C 44.356 0.014 1 1105 189 92 GLY N N 108.492 0.030 1 1106 190 93 TYR H H 8.265 0.006 1 1107 190 93 TYR HA H 4.589 0.006 1 1108 190 93 TYR HB2 H 3.116 0.011 2 1109 190 93 TYR HB3 H 2.570 0.008 2 1110 190 93 TYR HD1 H 7.029 0.005 3 1111 190 93 TYR HD2 H 7.029 0.005 3 1112 190 93 TYR HE1 H 6.755 0.002 3 1113 190 93 TYR HE2 H 6.755 0.002 3 1114 190 93 TYR C C 174.685 0.019 1 1115 190 93 TYR CA C 55.924 0.018 1 1116 190 93 TYR CB C 40.462 0.031 1 1117 190 93 TYR CD1 C 133.069 0.001 3 1118 190 93 TYR CD2 C 133.069 0.001 3 1119 190 93 TYR CE1 C 118.271 0.034 3 1120 190 93 TYR CE2 C 118.271 0.034 3 1121 190 93 TYR N N 120.823 0.032 1 1122 191 94 TRP H H 7.637 0.010 1 1123 191 94 TRP HA H 4.399 0.014 1 1124 191 94 TRP HB2 H 3.001 0.016 2 1125 191 94 TRP HB3 H 2.687 0.007 2 1126 191 94 TRP HD1 H 7.150 0.010 1 1127 191 94 TRP HE1 H 9.878 0.009 1 1128 191 94 TRP HE3 H 5.097 0.016 1 1129 191 94 TRP HZ2 H 7.293 0.005 1 1130 191 94 TRP HH2 H 6.759 0.005 1 1131 191 94 TRP C C 178.522 0.042 1 1132 191 94 TRP CA C 57.620 0.057 1 1133 191 94 TRP CB C 30.530 0.001 1 1134 191 94 TRP CD1 C 128.044 0.055 1 1135 191 94 TRP CE3 C 133.363 0.000 1 1136 191 94 TRP CZ2 C 114.567 0.007 1 1137 191 94 TRP CH2 C 123.570 0.000 1 1138 191 94 TRP N N 117.501 0.025 1 1139 191 94 TRP NE1 N 128.647 0.061 1 1140 192 95 SER H H 9.755 0.005 1 1141 192 95 SER HA H 4.314 0.012 1 1142 192 95 SER C C 173.924 0.037 1 1143 192 95 SER CA C 57.840 0.019 1 1144 192 95 SER CB C 67.312 0.173 1 1145 192 95 SER N N 117.327 0.037 1 1146 193 96 ALA H H 8.824 0.006 1 1147 193 96 ALA HA H 4.134 0.006 1 1148 193 96 ALA HB H 1.402 0.010 . 1149 193 96 ALA C C 178.311 0.026 1 1150 193 96 ALA CA C 52.387 0.025 1 1151 193 96 ALA CB C 18.821 0.035 1 1152 193 96 ALA N N 120.747 0.031 1 1153 194 97 TRP H H 8.118 0.004 1 1154 194 97 TRP HA H 4.314 0.009 1 1155 194 97 TRP HB2 H 2.964 0.007 2 1156 194 97 TRP HB3 H 2.672 0.009 2 1157 194 97 TRP HD1 H 7.046 0.005 1 1158 194 97 TRP HE1 H 9.786 0.005 1 1159 194 97 TRP HZ2 H 6.807 0.008 1 1160 194 97 TRP HZ3 H 6.632 0.010 1 1161 194 97 TRP HH2 H 6.415 0.007 1 1162 194 97 TRP C C 177.944 0.021 1 1163 194 97 TRP CA C 57.825 0.031 1 1164 194 97 TRP CB C 29.702 0.001 1 1165 194 97 TRP CD1 C 127.868 0.001 1 1166 194 97 TRP CZ2 C 114.545 0.000 1 1167 194 97 TRP CZ3 C 123.320 0.000 1 1168 194 97 TRP CH2 C 123.368 0.001 1 1169 194 97 TRP N N 120.634 0.049 1 1170 194 97 TRP NE1 N 129.493 0.077 1 1171 195 98 SER H H 9.327 0.004 1 1172 195 98 SER HA H 4.372 0.002 1 1173 195 98 SER C C 170.132 0.000 1 1174 195 98 SER CA C 57.851 0.000 1 1175 195 98 SER CB C 62.213 0.000 1 1176 195 98 SER N N 118.649 0.027 1 1177 196 99 PRO HA H 4.585 0.013 1 1178 196 99 PRO HB2 H 1.902 0.009 2 1179 196 99 PRO HB3 H 2.456 0.009 2 1180 196 99 PRO HG2 H 2.107 0.005 2 1181 196 99 PRO HG3 H 2.199 0.012 2 1182 196 99 PRO HD2 H 3.616 0.008 2 1183 196 99 PRO HD3 H 3.876 0.010 2 1184 196 99 PRO C C 178.242 0.000 1 1185 196 99 PRO CA C 63.403 0.028 1 1186 196 99 PRO CB C 31.405 0.041 1 1187 196 99 PRO CG C 28.357 0.000 1 1188 196 99 PRO CD C 49.946 0.000 1 1189 197 100 ALA H H 9.001 0.004 1 1190 197 100 ALA HA H 4.680 0.013 1 1191 197 100 ALA HB H 1.149 0.008 . 1192 197 100 ALA C C 178.043 0.063 1 1193 197 100 ALA CA C 52.309 0.034 1 1194 197 100 ALA CB C 18.973 0.028 1 1195 197 100 ALA N N 127.219 0.040 1 1196 198 101 THR H H 8.617 0.005 1 1197 198 101 THR HA H 4.598 0.011 1 1198 198 101 THR HB H 3.815 0.006 1 1199 198 101 THR HG2 H 1.188 0.008 . 1200 198 101 THR C C 172.242 0.022 1 1201 198 101 THR CA C 61.440 0.018 1 1202 198 101 THR CB C 70.945 0.029 1 1203 198 101 THR CG2 C 21.924 0.056 1 1204 198 101 THR N N 118.178 0.055 1 1205 199 102 PHE H H 8.419 0.003 1 1206 199 102 PHE HA H 5.867 0.014 1 1207 199 102 PHE HB2 H 2.898 0.007 2 1208 199 102 PHE HB3 H 3.000 0.011 2 1209 199 102 PHE HD1 H 7.145 0.005 3 1210 199 102 PHE HD2 H 7.145 0.005 3 1211 199 102 PHE HE1 H 7.317 0.006 3 1212 199 102 PHE HE2 H 7.317 0.006 3 1213 199 102 PHE HZ H 7.306 0.004 1 1214 199 102 PHE C C 175.273 0.023 1 1215 199 102 PHE CA C 55.877 0.010 1 1216 199 102 PHE CB C 42.052 0.065 1 1217 199 102 PHE CD1 C 131.770 0.016 3 1218 199 102 PHE CD2 C 131.770 0.016 3 1219 199 102 PHE CE1 C 131.653 0.001 3 1220 199 102 PHE CE2 C 131.653 0.001 3 1221 199 102 PHE CZ C 129.903 0.000 1 1222 199 102 PHE N N 123.141 0.057 1 1223 200 103 ILE H H 8.940 0.005 1 1224 200 103 ILE HA H 4.674 0.010 1 1225 200 103 ILE HB H 1.732 0.009 1 1226 200 103 ILE HG12 H 0.985 0.014 2 1227 200 103 ILE HG13 H 1.320 0.006 2 1228 200 103 ILE HG2 H 0.765 0.007 . 1229 200 103 ILE HD1 H 0.977 0.010 . 1230 200 103 ILE C C 171.732 0.009 1 1231 200 103 ILE CA C 58.046 0.024 1 1232 200 103 ILE CB C 41.631 0.037 1 1233 200 103 ILE CG1 C 28.823 0.009 1 1234 200 103 ILE CG2 C 16.657 0.004 1 1235 200 103 ILE CD1 C 14.299 0.016 1 1236 200 103 ILE N N 118.251 0.040 1 1237 201 104 GLN H H 8.641 0.006 1 1238 201 104 GLN HA H 4.592 0.012 1 1239 201 104 GLN HB2 H 2.057 0.008 2 1240 201 104 GLN HB3 H 1.938 0.012 2 1241 201 104 GLN HG2 H 1.921 0.005 2 1242 201 104 GLN HG3 H 2.295 0.007 2 1243 201 104 GLN HE21 H 7.311 0.004 2 1244 201 104 GLN HE22 H 6.468 0.004 2 1245 201 104 GLN C C 174.363 0.038 1 1246 201 104 GLN CA C 54.484 0.020 1 1247 201 104 GLN CB C 29.320 0.023 1 1248 201 104 GLN CG C 33.223 0.000 1 1249 201 104 GLN N N 127.961 0.031 1 1250 201 104 GLN NE2 N 111.742 0.027 1 1251 202 105 ILE H H 8.676 0.004 1 1252 202 105 ILE HA H 4.406 0.009 1 1253 202 105 ILE HB H 2.560 0.012 1 1254 202 105 ILE HG12 H 1.117 0.007 2 1255 202 105 ILE HG13 H 1.973 0.011 2 1256 202 105 ILE HG2 H 0.748 0.015 . 1257 202 105 ILE HD1 H 0.306 0.005 . 1258 202 105 ILE C C 175.609 0.000 1 1259 202 105 ILE CA C 56.023 0.006 1 1260 202 105 ILE CB C 35.689 0.000 1 1261 202 105 ILE CG1 C 27.118 0.000 1 1262 202 105 ILE CG2 C 16.600 0.001 1 1263 202 105 ILE CD1 C 9.706 0.002 1 1264 202 105 ILE N N 129.177 0.032 1 1265 203 106 PRO HA H 4.578 0.002 1 1266 203 106 PRO HB2 H 2.527 0.007 2 1267 203 106 PRO HB3 H 2.117 0.012 2 1268 203 106 PRO HG2 H 2.095 0.004 2 1269 203 106 PRO HG3 H 2.151 0.003 2 1270 203 106 PRO HD2 H 3.513 0.007 2 1271 203 106 PRO HD3 H 4.080 0.007 2 1272 203 106 PRO CB C 33.030 0.000 1 1273 203 106 PRO CG C 27.320 0.000 1 1274 203 106 PRO CD C 51.083 0.000 1 1275 204 107 SER H H 7.914 0.002 1 1276 204 107 SER HA H 4.108 0.010 1 1277 204 107 SER HB2 H 3.912 0.014 2 1278 204 107 SER HB3 H 3.838 0.049 2 1279 204 107 SER C C 173.757 0.025 1 1280 204 107 SER CA C 60.355 0.020 1 1281 204 107 SER CB C 63.094 0.101 1 1282 204 107 SER N N 115.204 0.011 1 1283 205 108 ASP H H 8.244 0.003 1 1284 205 108 ASP HA H 4.659 0.007 1 1285 205 108 ASP HB2 H 2.820 0.007 2 1286 205 108 ASP HB3 H 2.582 0.012 2 1287 205 108 ASP C C 175.704 0.022 1 1288 205 108 ASP CA C 53.229 0.019 1 1289 205 108 ASP CB C 40.152 0.012 1 1290 205 108 ASP N N 118.737 0.025 1 1291 206 109 PHE H H 7.595 0.004 1 1292 206 109 PHE HA H 4.411 0.008 1 1293 206 109 PHE HB2 H 3.045 0.009 2 1294 206 109 PHE HB3 H 2.981 0.010 2 1295 206 109 PHE HD1 H 7.091 0.009 3 1296 206 109 PHE HD2 H 7.091 0.009 3 1297 206 109 PHE HE1 H 7.160 0.017 3 1298 206 109 PHE HE2 H 7.160 0.017 3 1299 206 109 PHE HZ H 7.033 0.002 1 1300 206 109 PHE C C 174.781 0.009 1 1301 206 109 PHE CA C 58.706 0.009 1 1302 206 109 PHE CB C 40.075 0.014 1 1303 206 109 PHE CD1 C 131.774 0.005 3 1304 206 109 PHE CD2 C 131.774 0.005 3 1305 206 109 PHE CE1 C 131.300 0.020 3 1306 206 109 PHE CE2 C 131.300 0.020 3 1307 206 109 PHE CZ C 129.583 0.010 1 1308 206 109 PHE N N 120.285 0.026 1 1309 207 110 THR H H 7.812 0.007 1 1310 207 110 THR HA H 4.294 0.008 1 1311 207 110 THR HB H 4.137 0.009 1 1312 207 110 THR HG2 H 1.185 0.007 . 1313 207 110 THR C C 173.714 0.007 1 1314 207 110 THR CA C 61.742 0.034 1 1315 207 110 THR CB C 70.070 0.021 1 1316 207 110 THR CG2 C 21.660 0.041 1 1317 207 110 THR N N 115.253 0.026 1 1318 208 111 MET H H 8.391 0.003 1 1319 208 111 MET HA H 4.555 0.012 1 1320 208 111 MET HB2 H 1.999 0.007 2 1321 208 111 MET HB3 H 2.144 0.010 2 1322 208 111 MET HG2 H 2.575 0.009 2 1323 208 111 MET HG3 H 2.556 0.017 2 1324 208 111 MET HE H 2.060 0.003 . 1325 208 111 MET C C 175.656 0.025 1 1326 208 111 MET CA C 55.451 0.017 1 1327 208 111 MET CB C 33.175 0.063 1 1328 208 111 MET CG C 31.976 0.017 1 1329 208 111 MET CE C 16.248 0.009 1 1330 208 111 MET N N 122.575 0.023 1 1331 209 112 ASN H H 8.442 0.003 1 1332 209 112 ASN HA H 4.785 0.010 1 1333 209 112 ASN HB2 H 2.696 0.011 2 1334 209 112 ASN HB3 H 2.866 0.006 2 1335 209 112 ASN HD21 H 7.627 0.007 2 1336 209 112 ASN HD22 H 6.883 0.005 2 1337 209 112 ASN C C 173.846 0.020 1 1338 209 112 ASN CA C 53.341 0.041 1 1339 209 112 ASN CB C 39.600 0.024 1 1340 209 112 ASN CG C 177.178 0.007 1 1341 209 112 ASN N N 120.351 0.023 1 1342 209 112 ASN ND2 N 112.984 0.147 1 1343 210 113 ASP H H 8.025 0.005 1 1344 210 113 ASP HA H 4.383 0.009 1 1345 210 113 ASP HB2 H 2.668 0.003 2 1346 210 113 ASP HB3 H 2.567 0.004 2 1347 210 113 ASP C C 168.771 0.000 1 1348 210 113 ASP CA C 56.017 0.004 1 1349 210 113 ASP CB C 42.230 0.001 1 1350 210 113 ASP N N 126.183 0.029 1 stop_ save_