data_15567 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the second PDZ domain of NHERF-1 ; _BMRB_accession_number 15567 _BMRB_flat_file_name bmr15567.str _Entry_type original _Submission_date 2007-11-27 _Accession_date 2007-11-27 _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 Cheng Hong . . 2 Li Jianquan . . 3 Dai Zhongping . . 4 Bu Zimei . . 5 Roder Heinrich . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 484 "13C chemical shifts" 340 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-05-28 original author . stop_ _Original_release_date 2009-05-28 save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Autoinhibitory interactions between the PDZ2 and C-terminal domains in the scaffolding protein NHERF-1' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19446522 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cheng Hong . . 2 Li Jianquan . . 3 Ruzaliya Fazlieva . . 4 Dai Zhongping . . 5 Bu Zimei . . 6 Roder Heinrich . . stop_ _Journal_abbreviation Structure _Journal_name_full Structure _Journal_volume 17 _Journal_issue 5 _Journal_ISSN 0969-2126 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 660 _Page_last 669 _Year 2009 _Details . loop_ _Keyword CD NMR 'relaxation dispersion' 'solution structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PDZ domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $PDZ2 stop_ _System_molecular_weight 10731 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'monomeric protein domain' save_ ######################## # Monomeric polymers # ######################## save_PDZ2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PDZ2 _Molecular_mass 10731 _Mol_thiol_state 'all free' loop_ _Biological_function 'signaling adaptor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; GIDPFTMLRPRLCTMKKGPS GYGFNLHSDKSKPGQFIRSV DPDSPAEASGLRAQDRIVEV NGVCMEGKQHGDVVSAIRAG GDETKLLVVDRETDEFFK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 143 GLY 2 144 ILE 3 145 ASP 4 146 PRO 5 147 PHE 6 148 THR 7 149 MET 8 150 LEU 9 151 ARG 10 152 PRO 11 153 ARG 12 154 LEU 13 155 CYS 14 156 THR 15 157 MET 16 158 LYS 17 159 LYS 18 160 GLY 19 161 PRO 20 162 SER 21 163 GLY 22 164 TYR 23 165 GLY 24 166 PHE 25 167 ASN 26 168 LEU 27 169 HIS 28 170 SER 29 171 ASP 30 172 LYS 31 173 SER 32 174 LYS 33 175 PRO 34 176 GLY 35 177 GLN 36 178 PHE 37 179 ILE 38 180 ARG 39 181 SER 40 182 VAL 41 183 ASP 42 184 PRO 43 185 ASP 44 186 SER 45 187 PRO 46 188 ALA 47 189 GLU 48 190 ALA 49 191 SER 50 192 GLY 51 193 LEU 52 194 ARG 53 195 ALA 54 196 GLN 55 197 ASP 56 198 ARG 57 199 ILE 58 200 VAL 59 201 GLU 60 202 VAL 61 203 ASN 62 204 GLY 63 205 VAL 64 206 CYS 65 207 MET 66 208 GLU 67 209 GLY 68 210 LYS 69 211 GLN 70 212 HIS 71 213 GLY 72 214 ASP 73 215 VAL 74 216 VAL 75 217 SER 76 218 ALA 77 219 ILE 78 220 ARG 79 221 ALA 80 222 GLY 81 223 GLY 82 224 ASP 83 225 GLU 84 226 THR 85 227 LYS 86 228 LEU 87 229 LEU 88 230 VAL 89 231 VAL 90 232 ASP 91 233 ARG 92 234 GLU 93 235 THR 94 236 ASP 95 237 GLU 96 238 PHE 97 239 PHE 98 240 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 BMRB 16637 PDZ2-270 100.00 128 100.00 100.00 2.68e-64 BMRB 16638 NHERF1_(150-358) 100.00 216 100.00 100.00 4.62e-65 BMRB 18826 PDZ2 100.00 128 100.00 100.00 2.68e-64 PDB 2JXO "Structure Of The Second Pdz Domain Of Nherf-1" 100.00 98 100.00 100.00 1.03e-64 PDB 2KJD "Solution Structure Of Extended Pdz2 Domain From Nherf1 (150- 270)" 100.00 128 100.00 100.00 2.68e-64 PDB 2KRG "Solution Structure Of Human Sodium HYDROGEN EXCHANGE Regulatory Factor 1(150-358)" 100.00 216 100.00 100.00 4.62e-65 PDB 2M0V "Complex Structure Of C-terminal Cftr Peptide And Extended Pdz2 Domain From Nherf1" 100.00 128 100.00 100.00 2.68e-64 PDB 2OZF "The Crystal Structure Of The 2nd Pdz Domain Of The Human Nherf-1 (Slc9a3r1)" 90.82 92 97.75 100.00 2.03e-56 PDB 4Q3H "The Crystal Structure Of Nherf1 Pdz2 Cxcr2 Complex Revealed By The Nherf1 Cxcr2 Chimeric Protein" 89.80 92 98.86 100.00 2.44e-56 DBJ BAG54683 "unnamed protein product [Homo sapiens]" 85.71 202 100.00 100.00 5.51e-53 GB EAW89189 "solute carrier family 9 (sodium/hydrogen exchanger), member 3 regulator 1, isoform CRA_a [Homo sapiens]" 85.71 202 100.00 100.00 5.51e-53 GB EHH58322 "hypothetical protein EGM_08144, partial [Macaca fascicularis]" 92.86 233 100.00 100.00 3.25e-59 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $PDZ2 Human 9606 Eukaryota Metazoa Homo Sapiens 'recombinant protein based on human sequence expressed in E. coli' 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 $PDZ2 'recombinant technology' . Escherichia coli BL21(DE3) 'pET 151/D-TOPO/PDZ2' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM, NHERF PDZ2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PDZ2 1 mM 'natural abundance' NaCl 150 mM 'natural abundance' HEPES 20 mM 'natural abundance' DTT 0.5 mM 'natural abundance' D2O 5 % '[U-100% 2H]' H2O 95 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1mM, 1H, 15N NHERF PDZ2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PDZ2 1 mM '[U-100% 15N]' NaCl 150 mM 'natural abundance' HEPES 20 mM 'natural abundance' DTT 0.5 mM 'natural abundance' D2O 5 % '[U-100% 2H]' H2O 95 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '1 mM, 1H, 13C, 15N NHERF PDZ2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PDZ2 1 mM '[U-100% 13C; U-100% 15N]' NaCl 150 mM 'natural abundance' HEPES 20 mM 'natural abundance' DTT 0.5 mM 'natural abundance' D2O 5 % '[U-100% 2H]' H2O 95 % . stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name FELIX _Version 2000 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'chemical shift calculation' processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'chemical shift calculation' collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_HN(COCA)CB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_3 save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '20 mM HEPES, 150 mM NaCl, 0.5 mM DTT, pH 7.5' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 7.5 . pH pressure 1 . atm temperature 288.1 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_DSS _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_NHERF_PDZ2_chem_shift_list _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Felix $SPARKY $CNS stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D 1H-15N TOCSY' '3D HNHA' '3D HNCO' '3D HNCACB' '3D HN(COCA)CB' '3D HCCH-COSY' '3D HCCH-TOCSY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $DSS _Mol_system_component_name entity _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 1 144 2 ILE HA H 4.171 . 1 2 144 2 ILE HB H 1.781 . 1 3 144 2 ILE HD1 H 0.844 . 1 4 144 2 ILE HG12 H 1.427 . 2 5 144 2 ILE HG13 H 1.427 . 2 6 144 2 ILE HG2 H 1.144 . 1 7 144 2 ILE C C 175.446 . 1 8 144 2 ILE CA C 60.547 . 1 9 144 2 ILE CB C 38.500 . 1 10 144 2 ILE CD1 C 12.950 . 1 11 144 2 ILE CG1 C 26.830 . 1 12 144 2 ILE CG2 C 17.322 . 1 13 145 3 ASP H H 8.584 . 1 14 145 3 ASP HA H 4.879 . 1 15 145 3 ASP HB2 H 2.785 . 2 16 145 3 ASP HB3 H 2.604 . 2 17 145 3 ASP CA C 51.583 . 1 18 145 3 ASP CB C 41.044 . 1 19 145 3 ASP N N 127.098 . 1 20 146 4 PRO HA H 4.290 . 1 21 146 4 PRO HB2 H 2.139 . 2 22 146 4 PRO HB3 H 1.575 . 2 23 146 4 PRO HD2 H 3.893 . 2 24 146 4 PRO HD3 H 3.781 . 2 25 146 4 PRO HG2 H 1.896 . 2 26 146 4 PRO HG3 H 1.711 . 2 27 146 4 PRO C C 176.840 . 1 28 146 4 PRO CA C 63.386 . 1 29 146 4 PRO CB C 31.799 . 1 30 146 4 PRO CD C 50.444 . 1 31 146 4 PRO CG C 26.736 . 1 32 147 5 PHE H H 8.323 . 1 33 147 5 PHE HA H 4.550 . 1 34 147 5 PHE HB2 H 3.179 . 2 35 147 5 PHE HB3 H 3.087 . 2 36 147 5 PHE HD1 H 7.284 . 3 37 147 5 PHE HD2 H 7.284 . 3 38 147 5 PHE HE1 H 7.200 . 3 39 147 5 PHE HE2 H 7.200 . 3 40 147 5 PHE C C 176.081 . 1 41 147 5 PHE CA C 58.224 . 1 42 147 5 PHE CB C 38.571 . 1 43 147 5 PHE N N 118.510 . 1 44 148 6 THR H H 7.769 . 1 45 148 6 THR HA H 4.195 . 1 46 148 6 THR HB H 4.175 . 1 47 148 6 THR HG2 H 1.191 . 1 48 148 6 THR C C 173.870 . 1 49 148 6 THR CA C 62.114 . 1 50 148 6 THR CB C 69.325 . 1 51 148 6 THR CG2 C 21.158 . 1 52 148 6 THR N N 114.321 . 1 53 149 7 MET H H 8.101 . 1 54 149 7 MET HA H 4.438 . 1 55 149 7 MET HB2 H 2.068 . 2 56 149 7 MET HB3 H 1.957 . 2 57 149 7 MET HG2 H 2.573 . 2 58 149 7 MET HG3 H 2.491 . 2 59 149 7 MET C C 175.544 . 1 60 149 7 MET CA C 55.218 . 1 61 149 7 MET CB C 32.224 . 1 62 149 7 MET CG C 31.476 . 1 63 149 7 MET N N 121.779 . 1 64 150 8 LEU H H 8.110 . 1 65 150 8 LEU HA H 4.467 . 1 66 150 8 LEU HB2 H 1.614 . 2 67 150 8 LEU HB3 H 1.462 . 2 68 150 8 LEU HD1 H 0.672 . 2 69 150 8 LEU HD2 H 0.736 . 1 70 150 8 LEU HG H 0.708 . 1 71 150 8 LEU C C 175.439 . 1 72 150 8 LEU CA C 54.333 . 1 73 150 8 LEU CB C 40.631 . 1 74 150 8 LEU CD1 C 22.701 . 2 75 150 8 LEU CG C 25.643 . 1 76 150 8 LEU N N 123.383 . 1 77 151 9 ARG H H 7.900 . 1 78 151 9 ARG HA H 4.769 . 1 79 151 9 ARG HB2 H 1.882 . 2 80 151 9 ARG HB3 H 1.677 . 2 81 151 9 ARG HD2 H 3.194 . 2 82 151 9 ARG HG2 H 1.584 . 2 83 151 9 ARG CA C 52.792 . 1 84 151 9 ARG CB C 30.717 . 1 85 151 9 ARG CG C 26.494 . 1 86 151 9 ARG N N 119.907 . 1 87 152 10 PRO HA H 4.546 . 1 88 152 10 PRO HB2 H 2.359 . 2 89 152 10 PRO HB3 H 1.872 . 2 90 152 10 PRO HD2 H 3.587 . 2 91 152 10 PRO HD3 H 3.510 . 2 92 152 10 PRO HG2 H 1.926 . 2 93 152 10 PRO HG3 H 1.639 . 2 94 152 10 PRO C C 175.520 . 1 95 152 10 PRO CA C 62.580 . 1 96 152 10 PRO CB C 31.507 . 1 97 152 10 PRO CD C 49.998 . 1 98 152 10 PRO CG C 27.032 . 1 99 153 11 ARG H H 8.987 . 1 100 153 11 ARG HA H 4.462 . 1 101 153 11 ARG HB2 H 1.665 . 2 102 153 11 ARG HB3 H 1.361 . 2 103 153 11 ARG C C 173.260 . 1 104 153 11 ARG CA C 54.652 . 1 105 153 11 ARG CB C 32.449 . 1 106 153 11 ARG N N 122.642 . 1 107 154 12 LEU H H 8.675 . 1 108 154 12 LEU HA H 4.926 . 1 109 154 12 LEU HB2 H 1.876 . 2 110 154 12 LEU HD1 H 0.795 . 2 111 154 12 LEU HD2 H 0.687 . 2 112 154 12 LEU HG H 1.233 . 1 113 154 12 LEU C C 176.282 . 1 114 154 12 LEU CA C 53.222 . 1 115 154 12 LEU CB C 42.382 . 1 116 154 12 LEU CD1 C 23.056 . 2 117 154 12 LEU CG C 25.316 . 1 118 154 12 LEU N N 125.776 . 1 119 155 13 CYS H H 9.509 . 1 120 155 13 CYS HA H 4.762 . 1 121 155 13 CYS HB2 H 2.851 . 2 122 155 13 CYS HB3 H 2.519 . 2 123 155 13 CYS C C 173.211 . 1 124 155 13 CYS CA C 57.646 . 1 125 155 13 CYS CB C 28.495 . 1 126 155 13 CYS N N 130.053 . 1 127 156 14 THR H H 8.979 . 1 128 156 14 THR HA H 4.927 . 1 129 156 14 THR HB H 4.043 . 1 130 156 14 THR HG2 H 1.145 . 1 131 156 14 THR C C 172.990 . 1 132 156 14 THR CA C 61.216 . 1 133 156 14 THR CB C 69.306 . 1 134 156 14 THR CG2 C 21.455 . 1 135 156 14 THR N N 122.811 . 1 136 157 15 MET H H 8.889 . 1 137 157 15 MET HA H 5.006 . 1 138 157 15 MET HB2 H 2.052 . 2 139 157 15 MET HB3 H 1.865 . 2 140 157 15 MET HG2 H 2.257 . 2 141 157 15 MET C C 176.000 . 1 142 157 15 MET CA C 54.167 . 1 143 157 15 MET CB C 39.030 . 1 144 157 15 MET N N 121.855 . 1 145 158 16 LYS H H 8.614 . 1 146 158 16 LYS HA H 5.262 . 1 147 158 16 LYS HB2 H 1.886 . 2 148 158 16 LYS HB3 H 1.714 . 2 149 158 16 LYS HE2 H 2.987 . 2 150 158 16 LYS HG2 H 1.498 . 2 151 158 16 LYS C C 175.677 . 1 152 158 16 LYS CA C 54.283 . 1 153 158 16 LYS CB C 34.677 . 1 154 158 16 LYS CE C 41.791 . 1 155 158 16 LYS CG C 25.357 . 1 156 158 16 LYS N N 122.373 . 1 157 159 17 LYS H H 8.519 . 1 158 159 17 LYS HA H 3.208 . 1 159 159 17 LYS HB2 H 1.427 . 2 160 159 17 LYS HB3 H 1.326 . 2 161 159 17 LYS HG2 H 0.858 . 2 162 159 17 LYS HG3 H 0.579 . 2 163 159 17 LYS C C 176.799 . 1 164 159 17 LYS CA C 58.532 . 1 165 159 17 LYS CB C 33.471 . 1 166 159 17 LYS CD C 31.791 . 1 167 159 17 LYS CG C 24.911 . 1 168 159 17 LYS N N 123.623 . 1 169 160 18 GLY H H 7.222 . 1 170 160 18 GLY HA2 H 4.578 . 2 171 160 18 GLY HA3 H 3.950 . 2 172 160 18 GLY CA C 44.160 . 1 173 160 18 GLY N N 111.304 . 1 174 161 19 PRO HA H 4.307 . 1 175 161 19 PRO HB2 H 2.381 . 2 176 161 19 PRO HB3 H 1.989 . 2 177 161 19 PRO HD2 H 3.767 . 2 178 161 19 PRO HD3 H 3.657 . 2 179 161 19 PRO HG2 H 2.094 . 2 180 161 19 PRO HG3 H 2.015 . 2 181 161 19 PRO C C 177.523 . 1 182 161 19 PRO CA C 64.766 . 1 183 161 19 PRO CB C 31.509 . 1 184 161 19 PRO CD C 49.320 . 1 185 161 19 PRO CG C 26.661 . 1 186 162 20 SER H H 8.462 . 1 187 162 20 SER HA H 4.708 . 1 188 162 20 SER HB2 H 3.942 . 2 189 162 20 SER HB3 H 3.851 . 2 190 162 20 SER C C 173.887 . 1 191 162 20 SER CA C 56.541 . 1 192 162 20 SER CB C 63.086 . 1 193 162 20 SER N N 111.594 . 1 194 163 21 GLY H H 7.730 . 1 195 163 21 GLY HA2 H 4.477 . 2 196 163 21 GLY HA3 H 3.242 . 2 197 163 21 GLY CA C 43.895 . 1 198 163 21 GLY N N 108.656 . 1 199 164 22 TYR H H 7.210 . 1 200 164 22 TYR HA H 4.366 . 1 201 164 22 TYR HB2 H 3.358 . 2 202 164 22 TYR HB3 H 2.583 . 2 203 164 22 TYR HD1 H 7.100 . 3 204 164 22 TYR HD2 H 7.100 . 3 205 164 22 TYR HE1 H 6.866 . 3 206 164 22 TYR HE2 H 6.866 . 3 207 164 22 TYR C C 176.198 . 1 208 164 22 TYR CA C 60.930 . 1 209 164 22 TYR CB C 40.660 . 1 210 165 23 GLY H H 8.600 . 1 211 165 23 GLY HA2 H 4.511 . 2 212 165 23 GLY HA3 H 3.886 . 2 213 165 23 GLY C C 172.930 . 1 214 165 23 GLY CA C 45.013 . 1 215 165 23 GLY N N 103.183 . 1 216 166 24 PHE H H 6.855 . 1 217 166 24 PHE HA H 5.629 . 1 218 166 24 PHE HB2 H 3.142 . 2 219 166 24 PHE HB3 H 2.584 . 2 220 166 24 PHE HD1 H 6.750 . 3 221 166 24 PHE HD2 H 6.750 . 3 222 166 24 PHE HE1 H 6.935 . 3 223 166 24 PHE HE2 H 6.935 . 3 224 166 24 PHE HZ H 6.892 . 1 225 166 24 PHE C C 172.417 . 1 226 166 24 PHE CA C 54.693 . 1 227 166 24 PHE CB C 42.235 . 1 228 166 24 PHE N N 111.547 . 1 229 167 25 ASN H H 8.121 . 1 230 167 25 ASN HA H 5.097 . 1 231 167 25 ASN HB2 H 2.794 . 2 232 167 25 ASN HB3 H 2.731 . 2 233 167 25 ASN HD21 H 7.078 . 2 234 167 25 ASN HD22 H 7.375 . 2 235 167 25 ASN C C 174.068 . 1 236 167 25 ASN CA C 51.521 . 1 237 167 25 ASN CB C 41.155 . 1 238 167 25 ASN N N 117.619 . 1 239 167 25 ASN ND2 N 114.423 . 1 240 168 26 LEU H H 9.287 . 1 241 168 26 LEU HA H 5.369 . 1 242 168 26 LEU HB2 H 1.948 . 2 243 168 26 LEU HB3 H 1.851 . 2 244 168 26 LEU HD1 H 0.835 . 2 245 168 26 LEU HD2 H 0.719 . 2 246 168 26 LEU C C 176.491 . 1 247 168 26 LEU CA C 54.171 . 1 248 168 26 LEU CB C 44.783 . 1 249 168 26 LEU CD1 C 25.194 . 2 250 168 26 LEU CD2 C 23.130 . 2 251 168 26 LEU CG C 24.665 . 1 252 168 26 LEU N N 123.933 . 1 253 169 27 HIS H H 9.466 . 1 254 169 27 HIS HA H 4.922 . 1 255 169 27 HIS HB2 H 3.228 . 2 256 169 27 HIS CA C 56.019 . 1 257 169 27 HIS CB C 33.352 . 1 258 169 27 HIS N N 119.976 . 1 259 170 28 SER HA H 4.703 . 1 260 170 28 SER HB2 H 3.929 . 2 261 170 28 SER HB3 H 3.822 . 2 262 170 28 SER C C 172.451 . 1 263 170 28 SER CA C 57.104 . 1 264 170 28 SER CB C 63.937 . 1 265 171 29 ASP H H 9.230 . 1 266 171 29 ASP HA H 4.591 . 1 267 171 29 ASP HB2 H 2.786 . 2 268 171 29 ASP HB3 H 2.192 . 2 269 171 29 ASP CA C 53.406 . 1 270 171 29 ASP CB C 43.831 . 1 271 171 29 ASP N N 123.447 . 1 272 172 30 LYS HA H 4.148 . 1 273 172 30 LYS HB2 H 1.849 . 2 274 172 30 LYS HB3 H 1.767 . 2 275 172 30 LYS HD2 H 1.644 . 2 276 172 30 LYS HE2 H 2.982 . 2 277 172 30 LYS HG2 H 1.445 . 2 278 172 30 LYS C C 176.768 . 1 279 172 30 LYS CA C 57.755 . 1 280 172 30 LYS CB C 31.872 . 1 281 173 31 SER H H 8.803 . 1 282 173 31 SER HA H 4.419 . 1 283 173 31 SER HB2 H 3.868 . 2 284 173 31 SER C C 173.570 . 1 285 173 31 SER CA C 59.354 . 1 286 173 31 SER CB C 64.113 . 1 287 173 31 SER N N 115.001 . 1 288 174 32 LYS H H 7.893 . 1 289 174 32 LYS HA H 4.804 . 1 290 174 32 LYS HB2 H 1.861 . 2 291 174 32 LYS HB3 H 1.659 . 2 292 174 32 LYS HE2 H 3.061 . 2 293 174 32 LYS HE3 H 3.061 . 2 294 174 32 LYS HG2 H 1.619 . 2 295 174 32 LYS HG3 H 1.349 . 2 296 174 32 LYS CA C 53.258 . 1 297 174 32 LYS CB C 33.448 . 1 298 174 32 LYS CD C 31.791 . 1 299 174 32 LYS CE C 43.554 . 1 300 174 32 LYS CG C 23.843 . 1 301 174 32 LYS N N 122.863 . 1 302 175 33 PRO HA H 4.592 . 1 303 175 33 PRO HB2 H 2.338 . 2 304 175 33 PRO HB3 H 1.953 . 2 305 175 33 PRO HD2 H 3.852 . 2 306 175 33 PRO HD3 H 3.646 . 2 307 175 33 PRO HG2 H 2.041 . 2 308 175 33 PRO HG3 H 1.994 . 2 309 175 33 PRO C C 176.188 . 1 310 175 33 PRO CA C 62.823 . 1 311 175 33 PRO CB C 32.076 . 1 312 175 33 PRO CD C 50.219 . 1 313 175 33 PRO CG C 26.548 . 1 314 176 34 GLY H H 8.328 . 1 315 176 34 GLY HA2 H 4.179 . 2 316 176 34 GLY HA3 H 3.713 . 2 317 176 34 GLY C C 172.298 . 1 318 176 34 GLY CA C 43.770 . 1 319 176 34 GLY N N 108.419 . 1 320 177 35 GLN H H 8.673 . 1 321 177 35 GLN HA H 4.761 . 1 322 177 35 GLN HB2 H 1.970 . 2 323 177 35 GLN HB3 H 1.855 . 2 324 177 35 GLN HE21 H 6.850 . 2 325 177 35 GLN HE22 H 7.539 . 2 326 177 35 GLN HG2 H 2.308 . 2 327 177 35 GLN C C 173.569 . 1 328 177 35 GLN CA C 53.731 . 1 329 177 35 GLN CB C 29.555 . 1 330 177 35 GLN CG C 33.246 . 1 331 177 35 GLN N N 117.933 . 1 332 177 35 GLN NE2 N 113.337 . 1 333 178 36 PHE H H 8.799 . 1 334 178 36 PHE HA H 5.447 . 1 335 178 36 PHE HB2 H 2.735 . 2 336 178 36 PHE HD1 H 7.088 . 3 337 178 36 PHE HD2 H 7.088 . 3 338 178 36 PHE HE1 H 7.295 . 3 339 178 36 PHE HE2 H 7.295 . 3 340 178 36 PHE HZ H 7.187 . 1 341 178 36 PHE C C 175.427 . 1 342 178 36 PHE CA C 55.349 . 1 343 178 36 PHE CB C 42.486 . 1 344 178 36 PHE N N 120.404 . 1 345 179 37 ILE H H 9.203 . 1 346 179 37 ILE HA H 4.322 . 1 347 179 37 ILE HB H 2.418 . 1 348 179 37 ILE HD1 H 0.699 . 1 349 179 37 ILE HG12 H 1.573 . 2 350 179 37 ILE HG13 H 1.573 . 2 351 179 37 ILE HG2 H 1.113 . 1 352 179 37 ILE C C 176.207 . 1 353 179 37 ILE CA C 58.611 . 1 354 179 37 ILE CB C 34.911 . 1 355 179 37 ILE CD1 C 10.431 . 1 356 179 37 ILE N N 120.720 . 1 357 180 38 ARG H H 9.453 . 1 358 180 38 ARG HA H 3.951 . 1 359 180 38 ARG HB2 H 1.471 . 2 360 180 38 ARG HB3 H 1.103 . 2 361 180 38 ARG HD2 H 3.174 . 2 362 180 38 ARG HD3 H 2.917 . 2 363 180 38 ARG HG2 H 1.383 . 2 364 180 38 ARG HG3 H 1.213 . 2 365 180 38 ARG C C 175.332 . 1 366 180 38 ARG CA C 58.035 . 1 367 180 38 ARG CB C 30.593 . 1 368 180 38 ARG CD C 41.021 . 1 369 180 38 ARG N N 132.453 . 1 370 181 39 SER H H 7.529 . 1 371 181 39 SER HA H 4.553 . 1 372 181 39 SER HB2 H 3.835 . 2 373 181 39 SER C C 170.792 . 1 374 181 39 SER CA C 56.629 . 1 375 181 39 SER CB C 64.756 . 1 376 181 39 SER N N 109.145 . 1 377 182 40 VAL H H 8.595 . 1 378 182 40 VAL HA H 4.609 . 1 379 182 40 VAL HB H 1.828 . 1 380 182 40 VAL HG1 H 0.734 . 2 381 182 40 VAL HG2 H 0.612 . 2 382 182 40 VAL C C 175.150 . 1 383 182 40 VAL CA C 60.603 . 1 384 182 40 VAL CB C 34.480 . 1 385 182 40 VAL CG1 C 21.754 . 2 386 182 40 VAL CG2 C 19.254 . 2 387 182 40 VAL N N 119.939 . 1 388 183 41 ASP H H 9.410 . 1 389 183 41 ASP HA H 4.770 . 1 390 183 41 ASP HB2 H 2.719 . 2 391 183 41 ASP HB3 H 2.455 . 2 392 183 41 ASP CA C 52.418 . 1 393 183 41 ASP CB C 39.357 . 1 394 183 41 ASP N N 129.870 . 1 395 184 42 PRO HA H 4.551 . 1 396 184 42 PRO HB2 H 2.356 . 2 397 184 42 PRO HB3 H 1.872 . 2 398 184 42 PRO HD2 H 3.809 . 2 399 184 42 PRO HD3 H 3.688 . 2 400 184 42 PRO HG2 H 2.113 . 2 401 184 42 PRO C C 176.520 . 1 402 184 42 PRO CA C 62.915 . 1 403 184 42 PRO CB C 31.844 . 1 404 184 42 PRO CD C 50.325 . 1 405 184 42 PRO CG C 28.792 . 1 406 185 43 ASP H H 9.250 . 1 407 185 43 ASP HA H 4.356 . 1 408 185 43 ASP HB2 H 2.966 . 2 409 185 43 ASP HB3 H 2.780 . 2 410 185 43 ASP C C 173.959 . 1 411 185 43 ASP CA C 55.638 . 1 412 185 43 ASP CB C 39.100 . 1 413 185 43 ASP N N 118.710 . 1 414 186 44 SER H H 7.336 . 1 415 186 44 SER HA H 4.953 . 1 416 186 44 SER HB2 H 4.569 . 2 417 186 44 SER CA C 56.329 . 1 418 186 44 SER CB C 65.440 . 1 419 186 44 SER N N 111.769 . 1 420 187 45 PRO HA H 4.522 . 1 421 187 45 PRO HB2 H 2.924 . 2 422 187 45 PRO HB3 H 2.276 . 2 423 187 45 PRO HD2 H 3.885 . 2 424 187 45 PRO HD3 H 3.793 . 2 425 187 45 PRO HG2 H 1.891 . 2 426 187 45 PRO HG3 H 1.715 . 2 427 187 45 PRO C C 179.929 . 1 428 187 45 PRO CA C 65.133 . 1 429 187 45 PRO CB C 32.682 . 1 430 187 45 PRO CD C 50.208 . 1 431 188 46 ALA H H 8.492 . 1 432 188 46 ALA HA H 4.378 . 1 433 188 46 ALA HB H 1.521 . 1 434 188 46 ALA C C 175.528 . 1 435 188 46 ALA CA C 54.584 . 1 436 188 46 ALA CB C 19.714 . 1 437 188 46 ALA N N 118.684 . 1 438 189 47 GLU H H 8.266 . 1 439 189 47 GLU HA H 3.881 . 1 440 189 47 GLU HB2 H 2.329 . 2 441 189 47 GLU HB3 H 2.232 . 2 442 189 47 GLU C C 173.891 . 1 443 189 47 GLU CA C 59.881 . 1 444 189 47 GLU CB C 29.830 . 1 445 189 47 GLU N N 122.834 . 1 446 190 48 ALA H H 8.378 . 1 447 190 48 ALA HA H 4.228 . 1 448 190 48 ALA HB H 1.606 . 1 449 190 48 ALA C C 178.612 . 1 450 190 48 ALA CA C 54.522 . 1 451 190 48 ALA CB C 17.980 . 1 452 190 48 ALA N N 122.847 . 1 453 191 49 SER H H 7.949 . 1 454 191 49 SER HA H 4.544 . 1 455 191 49 SER HB2 H 4.045 . 2 456 191 49 SER HB3 H 3.997 . 2 457 191 49 SER C C 174.409 . 1 458 191 49 SER CA C 59.717 . 1 459 191 49 SER CB C 64.762 . 1 460 191 49 SER N N 112.314 . 1 461 192 50 GLY H H 7.604 . 1 462 192 50 GLY HA2 H 4.427 . 2 463 192 50 GLY HA3 H 3.714 . 2 464 192 50 GLY C C 173.516 . 1 465 192 50 GLY CA C 44.654 . 1 466 192 50 GLY N N 107.849 . 1 467 193 51 LEU H H 7.268 . 1 468 193 51 LEU HA H 3.969 . 1 469 193 51 LEU HB2 H 1.355 . 2 470 193 51 LEU HB3 H 1.153 . 2 471 193 51 LEU HD1 H 0.733 . 2 472 193 51 LEU HD2 H 0.319 . 2 473 193 51 LEU HG H 1.148 . 1 474 193 51 LEU C C 174.799 . 1 475 193 51 LEU CA C 55.198 . 1 476 193 51 LEU CB C 43.724 . 1 477 193 51 LEU CD1 C 25.697 . 2 478 193 51 LEU CG C 26.367 . 1 479 193 51 LEU N N 124.317 . 1 480 194 52 ARG H H 8.891 . 1 481 194 52 ARG HA H 4.613 . 1 482 194 52 ARG HB2 H 1.756 . 2 483 194 52 ARG HG2 H 1.659 . 2 484 194 52 ARG HG3 H 1.608 . 2 485 194 52 ARG C C 174.936 . 1 486 194 52 ARG CA C 54.127 . 1 487 194 52 ARG CB C 34.156 . 1 488 194 52 ARG N N 124.468 . 1 489 195 53 ALA H H 8.677 . 1 490 195 53 ALA HA H 3.682 . 1 491 195 53 ALA HB H 1.394 . 1 492 195 53 ALA C C 178.524 . 1 493 195 53 ALA CA C 53.523 . 1 494 195 53 ALA CB C 17.963 . 1 495 195 53 ALA N N 122.213 . 1 496 196 54 GLN H H 9.490 . 1 497 196 54 GLN HA H 4.032 . 1 498 196 54 GLN HB2 H 1.930 . 2 499 196 54 GLN HE21 H 6.880 . 2 500 196 54 GLN HE22 H 7.604 . 2 501 196 54 GLN HG2 H 2.416 . 2 502 196 54 GLN HG3 H 2.341 . 2 503 196 54 GLN C C 174.503 . 1 504 196 54 GLN CA C 58.036 . 1 505 196 54 GLN CB C 26.208 . 1 506 196 54 GLN N N 115.882 . 1 507 196 54 GLN NE2 N 112.115 . 1 508 197 55 ASP H H 7.798 . 1 509 197 55 ASP HA H 4.757 . 1 510 197 55 ASP HB2 H 2.749 . 2 511 197 55 ASP HB3 H 2.121 . 2 512 197 55 ASP C C 174.629 . 1 513 197 55 ASP CA C 55.315 . 1 514 197 55 ASP CB C 41.416 . 1 515 197 55 ASP N N 121.039 . 1 516 198 56 ARG H H 8.938 . 1 517 198 56 ARG HA H 4.430 . 1 518 198 56 ARG HB2 H 1.648 . 2 519 198 56 ARG C C 174.400 . 1 520 198 56 ARG CA C 54.273 . 1 521 198 56 ARG CB C 32.499 . 1 522 198 56 ARG N N 122.032 . 1 523 199 57 ILE H H 8.179 . 1 524 199 57 ILE HA H 3.746 . 1 525 199 57 ILE HB H 1.556 . 1 526 199 57 ILE HD1 H 0.534 . 1 527 199 57 ILE HG12 H 1.389 . 2 528 199 57 ILE HG13 H 1.389 . 2 529 199 57 ILE HG2 H 0.559 . 1 530 199 57 ILE C C 174.272 . 1 531 199 57 ILE CA C 62.349 . 1 532 199 57 ILE CB C 38.071 . 1 533 199 57 ILE CD1 C 14.264 . 1 534 199 57 ILE CG1 C 27.635 . 1 535 199 57 ILE CG2 C 18.181 . 1 536 199 57 ILE N N 124.246 . 1 537 200 58 VAL H H 9.389 . 1 538 200 58 VAL HA H 4.107 . 1 539 200 58 VAL HB H 1.813 . 1 540 200 58 VAL HG1 H 0.939 . 2 541 200 58 VAL HG2 H 0.779 . 2 542 200 58 VAL C C 176.755 . 1 543 200 58 VAL CA C 63.067 . 1 544 200 58 VAL CB C 32.894 . 1 545 200 58 VAL CG1 C 20.907 . 2 546 200 58 VAL N N 127.780 . 1 547 201 59 GLU H H 7.850 . 1 548 201 59 GLU HA H 5.126 . 1 549 201 59 GLU HB2 H 1.846 . 2 550 201 59 GLU HB3 H 1.495 . 2 551 201 59 GLU HG2 H 1.914 . 2 552 201 59 GLU C C 175.123 . 1 553 201 59 GLU CA C 54.610 . 1 554 201 59 GLU CB C 34.407 . 1 555 201 59 GLU CG C 35.399 . 1 556 201 59 GLU N N 116.847 . 1 557 202 60 VAL H H 8.110 . 1 558 202 60 VAL HA H 4.433 . 1 559 202 60 VAL HB H 1.778 . 1 560 202 60 VAL HG1 H 0.827 . 2 561 202 60 VAL HG2 H 0.665 . 2 562 202 60 VAL C C 175.772 . 1 563 202 60 VAL CA C 60.952 . 1 564 202 60 VAL CB C 33.802 . 1 565 202 60 VAL CG1 C 20.933 . 2 566 202 60 VAL N N 118.751 . 1 567 203 61 ASN H H 9.900 . 1 568 203 61 ASN HA H 4.312 . 1 569 203 61 ASN HB2 H 2.978 . 2 570 203 61 ASN HB3 H 2.890 . 2 571 203 61 ASN C C 174.718 . 1 572 203 61 ASN CA C 54.260 . 1 573 203 61 ASN CB C 36.965 . 1 574 203 61 ASN N N 128.765 . 1 575 204 62 GLY H H 9.192 . 1 576 204 62 GLY HA2 H 3.979 . 2 577 204 62 GLY HA3 H 3.734 . 2 578 204 62 GLY C C 173.240 . 1 579 204 62 GLY CA C 44.996 . 1 580 204 62 GLY N N 103.295 . 1 581 205 63 VAL H H 7.792 . 1 582 205 63 VAL HA H 4.085 . 1 583 205 63 VAL HB H 1.951 . 1 584 205 63 VAL HG1 H 0.887 . 2 585 205 63 VAL C C 174.605 . 1 586 205 63 VAL CA C 61.373 . 1 587 205 63 VAL CB C 32.623 . 1 588 205 63 VAL CG1 C 20.801 . 2 589 205 63 VAL CG2 C 19.320 . 2 590 205 63 VAL N N 122.193 . 1 591 206 64 CYS H H 8.878 . 1 592 206 64 CYS HA H 4.265 . 1 593 206 64 CYS HB2 H 3.193 . 2 594 206 64 CYS HB3 H 2.853 . 2 595 206 64 CYS C C 176.086 . 1 596 206 64 CYS CA C 61.148 . 1 597 206 64 CYS CB C 27.938 . 1 598 206 64 CYS N N 128.575 . 1 599 207 65 MET H H 8.413 . 1 600 207 65 MET HA H 4.877 . 1 601 207 65 MET HB2 H 2.010 . 2 602 207 65 MET CA C 52.697 . 1 603 207 65 MET CB C 33.908 . 1 604 207 65 MET N N 125.926 . 1 605 208 66 GLU H H 8.768 . 1 606 208 66 GLU HA H 4.187 . 1 607 208 66 GLU HB2 H 2.064 . 2 608 208 66 GLU HB3 H 1.968 . 2 609 208 66 GLU HG2 H 2.268 . 2 610 208 66 GLU C C 177.644 . 1 611 208 66 GLU CA C 58.586 . 1 612 208 66 GLU CB C 28.916 . 1 613 209 67 GLY H H 9.144 . 1 614 209 67 GLY HA2 H 4.156 . 2 615 209 67 GLY HA3 H 3.746 . 2 616 209 67 GLY C C 173.880 . 1 617 209 67 GLY CA C 45.339 . 1 618 209 67 GLY N N 114.503 . 1 619 210 68 LYS H H 7.585 . 1 620 210 68 LYS HA H 4.550 . 1 621 210 68 LYS HB2 H 1.941 . 2 622 210 68 LYS HG2 H 1.279 . 2 623 210 68 LYS C C 176.239 . 1 624 210 68 LYS CA C 54.802 . 1 625 210 68 LYS CB C 32.493 . 1 626 210 68 LYS CG C 25.763 . 1 627 210 68 LYS N N 119.299 . 1 628 211 69 GLN H H 9.176 . 1 629 211 69 GLN HA H 4.534 . 1 630 211 69 GLN HB2 H 2.463 . 2 631 211 69 GLN HB3 H 2.030 . 2 632 211 69 GLN HE21 H 6.979 . 2 633 211 69 GLN HE22 H 7.689 . 2 634 211 69 GLN HG2 H 2.522 . 2 635 211 69 GLN HG3 H 2.476 . 2 636 211 69 GLN C C 176.499 . 1 637 211 69 GLN CA C 54.286 . 1 638 211 69 GLN CB C 30.414 . 1 639 211 69 GLN CG C 33.826 . 1 640 211 69 GLN N N 119.518 . 1 641 211 69 GLN NE2 N 114.132 . 1 642 212 70 HIS H H 9.097 . 1 643 212 70 HIS HA H 3.866 . 1 644 212 70 HIS HB2 H 3.310 . 2 645 212 70 HIS HB3 H 3.087 . 2 646 212 70 HIS C C 176.987 . 1 647 212 70 HIS CA C 61.326 . 1 648 212 70 HIS CB C 30.480 . 1 649 212 70 HIS N N 122.474 . 1 650 213 71 GLY H H 9.138 . 1 651 213 71 GLY HA2 H 3.930 . 2 652 213 71 GLY HA3 H 3.693 . 2 653 213 71 GLY C C 176.374 . 1 654 213 71 GLY CA C 46.837 . 1 655 213 71 GLY N N 103.821 . 1 656 214 72 ASP H H 7.344 . 1 657 214 72 ASP HA H 4.499 . 1 658 214 72 ASP HB2 H 3.016 . 2 659 214 72 ASP HB3 H 2.650 . 2 660 214 72 ASP C C 178.391 . 1 661 214 72 ASP CA C 56.650 . 1 662 214 72 ASP CB C 41.284 . 1 663 214 72 ASP N N 120.357 . 1 664 215 73 VAL H H 7.697 . 1 665 215 73 VAL HA H 3.804 . 1 666 215 73 VAL HB H 2.064 . 1 667 215 73 VAL HG1 H 0.887 . 2 668 215 73 VAL HG2 H 0.784 . 2 669 215 73 VAL C C 177.258 . 1 670 215 73 VAL CA C 65.957 . 1 671 215 73 VAL CB C 31.411 . 1 672 215 73 VAL CG1 C 22.280 . 2 673 215 73 VAL CG2 C 21.473 . 2 674 215 73 VAL N N 123.318 . 1 675 216 74 VAL H H 8.144 . 1 676 216 74 VAL HA H 3.474 . 1 677 216 74 VAL HB H 1.932 . 1 678 216 74 VAL HG1 H 0.882 . 2 679 216 74 VAL HG2 H 0.744 . 2 680 216 74 VAL C C 178.839 . 1 681 216 74 VAL CA C 66.866 . 1 682 216 74 VAL CB C 31.496 . 1 683 216 74 VAL CG1 C 22.150 . 2 684 216 74 VAL CG2 C 20.811 . 2 685 216 74 VAL N N 118.785 . 1 686 217 75 SER H H 8.153 . 1 687 217 75 SER HA H 4.131 . 1 688 217 75 SER HB2 H 3.964 . 2 689 217 75 SER HB3 H 3.492 . 2 690 217 75 SER C C 176.246 . 1 691 217 75 SER CA C 62.198 . 1 692 217 75 SER CB C 65.986 . 1 693 217 75 SER N N 115.428 . 1 694 218 76 ALA H H 7.873 . 1 695 218 76 ALA HA H 4.220 . 1 696 218 76 ALA HB H 1.590 . 1 697 218 76 ALA HB H 1.517 . 1 698 218 76 ALA C C 180.251 . 1 699 218 76 ALA CA C 54.649 . 1 700 218 76 ALA CB C 17.519 . 1 701 218 76 ALA N N 125.449 . 1 702 219 77 ILE H H 8.357 . 1 703 219 77 ILE HA H 3.511 . 1 704 219 77 ILE HB H 2.010 . 1 705 219 77 ILE HD1 H 0.859 . 1 706 219 77 ILE HG12 H 1.554 . 2 707 219 77 ILE HG13 H 1.554 . 2 708 219 77 ILE HG2 H 0.997 . 1 709 219 77 ILE C C 181.394 . 1 710 219 77 ILE CA C 65.003 . 1 711 219 77 ILE CB C 38.374 . 1 712 219 77 ILE CD1 C 14.015 . 1 713 219 77 ILE CG2 C 16.668 . 1 714 219 77 ILE N N 119.293 . 1 715 220 78 ARG H H 8.817 . 1 716 220 78 ARG HA H 4.162 . 1 717 220 78 ARG HB2 H 2.023 . 2 718 220 78 ARG HB3 H 1.992 . 2 719 220 78 ARG HD2 H 3.218 . 2 720 220 78 ARG HG2 H 1.880 . 2 721 220 78 ARG C C 178.163 . 1 722 220 78 ARG CA C 59.499 . 1 723 220 78 ARG CB C 30.018 . 1 724 220 78 ARG CG C 29.309 . 1 725 220 78 ARG N N 124.633 . 1 726 221 79 ALA H H 8.207 . 1 727 221 79 ALA HA H 4.223 . 1 728 221 79 ALA HB H 1.543 . 1 729 221 79 ALA C C 178.343 . 1 730 221 79 ALA CA C 54.107 . 1 731 221 79 ALA CB C 18.055 . 1 732 221 79 ALA N N 120.984 . 1 733 222 80 GLY H H 7.239 . 1 734 222 80 GLY HA2 H 4.287 . 2 735 222 80 GLY C C 174.203 . 1 736 222 80 GLY CA C 44.921 . 1 737 222 80 GLY N N 102.308 . 1 738 223 81 GLY H H 7.873 . 1 739 223 81 GLY HA2 H 4.229 . 2 740 223 81 GLY HA3 H 3.735 . 2 741 223 81 GLY C C 174.031 . 1 742 223 81 GLY CA C 46.465 . 1 743 223 81 GLY N N 107.624 . 1 744 224 82 ASP H H 9.157 . 1 745 224 82 ASP HA H 4.625 . 1 746 224 82 ASP HB2 H 3.002 . 2 747 224 82 ASP HB3 H 2.665 . 2 748 224 82 ASP C C 173.254 . 1 749 224 82 ASP CA C 54.408 . 1 750 224 82 ASP CB C 40.829 . 1 751 224 82 ASP N N 128.466 . 1 752 225 83 GLU H H 7.479 . 1 753 225 83 GLU HA H 5.454 . 1 754 225 83 GLU HB2 H 2.075 . 2 755 225 83 GLU HB3 H 1.967 . 2 756 225 83 GLU HG2 H 2.333 . 2 757 225 83 GLU HG3 H 2.194 . 2 758 225 83 GLU C C 175.120 . 1 759 225 83 GLU CA C 54.723 . 1 760 225 83 GLU CB C 33.927 . 1 761 225 83 GLU CG C 36.290 . 1 762 225 83 GLU N N 118.419 . 1 763 226 84 THR H H 8.759 . 1 764 226 84 THR HA H 4.680 . 1 765 226 84 THR HB H 3.801 . 1 766 226 84 THR HG2 H 0.470 . 1 767 226 84 THR C C 170.497 . 1 768 226 84 THR CA C 62.538 . 1 769 226 84 THR CB C 70.389 . 1 770 226 84 THR CG2 C 18.558 . 1 771 226 84 THR N N 116.177 . 1 772 227 85 LYS H H 7.829 . 1 773 227 85 LYS HA H 5.085 . 1 774 227 85 LYS HB2 H 1.798 . 2 775 227 85 LYS HB3 H 1.508 . 2 776 227 85 LYS HG2 H 1.588 . 2 777 227 85 LYS HG3 H 1.448 . 2 778 227 85 LYS C C 174.884 . 1 779 227 85 LYS CA C 54.338 . 1 780 227 85 LYS CB C 34.154 . 1 781 227 85 LYS CD C 29.338 . 1 782 227 85 LYS CE C 41.549 . 1 783 227 85 LYS CG C 24.329 . 1 784 227 85 LYS N N 125.540 . 1 785 228 86 LEU H H 8.977 . 1 786 228 86 LEU HA H 5.049 . 1 787 228 86 LEU HB2 H 1.509 . 2 788 228 86 LEU HB3 H 0.954 . 2 789 228 86 LEU HD1 H 0.652 . 2 790 228 86 LEU HD2 H 0.203 . 2 791 228 86 LEU C C 174.337 . 1 792 228 86 LEU CA C 52.201 . 1 793 228 86 LEU CB C 44.238 . 1 794 228 86 LEU N N 125.294 . 1 795 229 87 LEU H H 8.619 . 1 796 229 87 LEU HA H 5.244 . 1 797 229 87 LEU HB2 H 1.679 . 2 798 229 87 LEU HD1 H 0.692 . 2 799 229 87 LEU HG H 1.400 . 1 800 229 87 LEU C C 175.951 . 1 801 229 87 LEU CA C 53.857 . 1 802 229 87 LEU CB C 43.711 . 1 803 229 87 LEU N N 128.223 . 1 804 230 88 VAL H H 9.291 . 1 805 230 88 VAL HA H 5.627 . 1 806 230 88 VAL HB H 1.835 . 1 807 230 88 VAL HG1 H 0.773 . 2 808 230 88 VAL HG2 H 0.552 . 2 809 230 88 VAL C C 174.077 . 1 810 230 88 VAL CA C 58.217 . 1 811 230 88 VAL CB C 36.697 . 1 812 230 88 VAL CG1 C 21.136 . 2 813 230 88 VAL CG2 C 17.995 . 2 814 230 88 VAL N N 120.780 . 1 815 231 89 VAL H H 8.241 . 1 816 231 89 VAL HA H 4.814 . 1 817 231 89 VAL HB H 1.979 . 1 818 231 89 VAL HG1 H 0.802 . 2 819 231 89 VAL HG2 H 0.763 . 2 820 231 89 VAL C C 174.661 . 1 821 231 89 VAL CA C 58.524 . 1 822 231 89 VAL CB C 35.588 . 1 823 231 89 VAL CG1 C 21.310 . 2 824 231 89 VAL CG2 C 18.902 . 2 825 231 89 VAL N N 110.935 . 1 826 232 90 ASP H H 7.841 . 1 827 232 90 ASP HA H 4.883 . 1 828 232 90 ASP HB2 H 3.119 . 2 829 232 90 ASP HB3 H 2.660 . 2 830 232 90 ASP C C 175.406 . 1 831 232 90 ASP CA C 52.420 . 1 832 232 90 ASP CB C 41.621 . 1 833 232 90 ASP N N 122.442 . 1 834 233 91 ARG H H 8.780 . 1 835 233 91 ARG HA H 4.228 . 1 836 233 91 ARG HB2 H 1.819 . 2 837 233 91 ARG HG2 H 1.705 . 2 838 233 91 ARG C C 177.865 . 1 839 233 91 ARG CA C 58.821 . 1 840 233 91 ARG CB C 29.977 . 1 841 233 91 ARG CG C 26.839 . 1 842 233 91 ARG N N 120.292 . 1 843 234 92 GLU H H 8.663 . 1 844 234 92 GLU HA H 4.071 . 1 845 234 92 GLU HB2 H 2.044 . 2 846 234 92 GLU HB3 H 1.986 . 2 847 234 92 GLU HG2 H 2.571 . 2 848 234 92 GLU HG3 H 2.302 . 2 849 234 92 GLU C C 178.395 . 1 850 234 92 GLU CA C 59.115 . 1 851 234 92 GLU CB C 29.131 . 1 852 234 92 GLU CG C 37.095 . 1 853 234 92 GLU N N 119.448 . 1 854 235 93 THR H H 8.255 . 1 855 235 93 THR HA H 3.975 . 1 856 235 93 THR HB H 4.123 . 1 857 235 93 THR HG2 H 1.062 . 1 858 235 93 THR C C 175.146 . 1 859 235 93 THR CA C 65.516 . 1 860 235 93 THR CB C 68.363 . 1 861 235 93 THR CG2 C 21.597 . 1 862 235 93 THR N N 117.260 . 1 863 236 94 ASP H H 8.302 . 1 864 236 94 ASP HA H 4.557 . 1 865 236 94 ASP HB2 H 3.156 . 2 866 236 94 ASP HB3 H 2.815 . 2 867 236 94 ASP C C 177.739 . 1 868 236 94 ASP CA C 55.460 . 1 869 236 94 ASP CB C 41.093 . 1 870 236 94 ASP N N 122.075 . 1 871 237 95 GLU H H 8.084 . 1 872 237 95 GLU HA H 4.032 . 1 873 237 95 GLU HB2 H 1.926 . 2 874 237 95 GLU HG2 H 2.275 . 2 875 237 95 GLU HG3 H 2.116 . 2 876 237 95 GLU C C 176.899 . 1 877 237 95 GLU CA C 57.612 . 1 878 237 95 GLU CB C 29.393 . 1 879 237 95 GLU CG C 35.942 . 1 880 237 95 GLU N N 117.733 . 1 881 238 96 PHE H H 7.927 . 1 882 238 96 PHE HA H 4.363 . 1 883 238 96 PHE HB2 H 3.062 . 2 884 238 96 PHE HB3 H 2.972 . 2 885 238 96 PHE HD1 H 6.865 . 3 886 238 96 PHE HD2 H 6.865 . 3 887 238 96 PHE HE1 H 6.828 . 3 888 238 96 PHE HE2 H 6.828 . 3 889 238 96 PHE C C 175.655 . 1 890 238 96 PHE CA C 59.139 . 1 891 238 96 PHE CB C 39.723 . 1 892 238 96 PHE N N 119.312 . 1 893 239 97 PHE H H 7.896 . 1 894 239 97 PHE HA H 4.506 . 1 895 239 97 PHE HB2 H 3.287 . 2 896 239 97 PHE HB3 H 2.981 . 2 897 239 97 PHE HD1 H 7.383 . 3 898 239 97 PHE HD2 H 7.383 . 3 899 239 97 PHE HE1 H 7.336 . 3 900 239 97 PHE HE2 H 7.336 . 3 901 239 97 PHE C C 174.173 . 1 902 239 97 PHE CA C 58.034 . 1 903 239 97 PHE CB C 39.447 . 1 904 239 97 PHE N N 119.260 . 1 905 240 98 LYS H H 7.455 . 1 906 240 98 LYS HA H 4.044 . 1 907 240 98 LYS HB2 H 1.748 . 2 908 240 98 LYS HB3 H 1.719 . 2 909 240 98 LYS HE2 H 2.949 . 2 910 240 98 LYS HG2 H 1.368 . 2 911 240 98 LYS CA C 57.669 . 1 912 240 98 LYS CB C 33.154 . 1 913 240 98 LYS CG C 24.661 . 1 914 240 98 LYS N N 127.538 . 1 stop_ save_