data_5000 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C Resonance Assignments for the N-Terminal Domain of the MAPK Phosphatase PAC-1 ; _BMRB_accession_number 5000 _BMRB_flat_file_name bmr5000.str _Entry_type original _Submission_date 2000-04-26 _Accession_date 2000-04-26 _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 Chaturvedi Gaurav . . 2 Zheng Lei . . 3 Zhou Ming-Ming . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 539 "13C chemical shifts" 300 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-05-09 original author . stop_ _Original_release_date 2002-05-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 13C and 15N Resonance Assignments of the Catalytic Domain of the MAPK Phosphatase, PAC-1 ; _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 Chaturvedi Gaurav . . 2 Farooq Amjad . . 3 Zheng Lei . . 4 Zhou Ming-Ming . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of Biomolecular NMR' _Journal_volume 25 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 79 _Page_last 80 _Year 2003 _Details . loop_ _Keyword 'MAPK Phosphatases' NMR 'Resonance Assignment' stop_ save_ ################################## # Molecular system description # ################################## save_system_PAC-1 _Saveframe_category molecular_system _Mol_system_name 'C-Terminal Domain of PAC-1' _Abbreviation_common PAC-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PAC-1 C-Terminal Domain' $PAC-1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' loop_ _Biological_function 'MAP Kinase Phosphatase' 'Catalytic domain involved in the inactivation of the MAP kinase ERK2' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PAC-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'MAP Kinase Phosphatase PAC-1' _Abbreviation_common PAC-1 _Molecular_mass 15100 _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 141 _Mol_residue_sequence ; VEILPYLFLGSCSHSSDLQG LQACGITAVLNVSASCPNHF EGLFRYKSIPVEDNQMVEIS AWFQEAIGFIDWVKNSGGRV LVHSQAGISRSATICLAYLM QSRRVRLDEAFDFVKQRRGV ISPNFSFMGQLLQFETQVLC H ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 174 VAL 2 175 GLU 3 176 ILE 4 177 LEU 5 178 PRO 6 179 TYR 7 180 LEU 8 181 PHE 9 182 LEU 10 183 GLY 11 184 SER 12 185 CYS 13 186 SER 14 187 HIS 15 188 SER 16 189 SER 17 190 ASP 18 191 LEU 19 192 GLN 20 193 GLY 21 194 LEU 22 195 GLN 23 196 ALA 24 197 CYS 25 198 GLY 26 199 ILE 27 200 THR 28 201 ALA 29 202 VAL 30 203 LEU 31 204 ASN 32 205 VAL 33 206 SER 34 207 ALA 35 208 SER 36 209 CYS 37 210 PRO 38 211 ASN 39 212 HIS 40 213 PHE 41 214 GLU 42 215 GLY 43 216 LEU 44 217 PHE 45 218 ARG 46 219 TYR 47 220 LYS 48 221 SER 49 222 ILE 50 223 PRO 51 224 VAL 52 225 GLU 53 226 ASP 54 227 ASN 55 228 GLN 56 229 MET 57 230 VAL 58 231 GLU 59 232 ILE 60 233 SER 61 234 ALA 62 235 TRP 63 236 PHE 64 237 GLN 65 238 GLU 66 239 ALA 67 240 ILE 68 241 GLY 69 242 PHE 70 243 ILE 71 244 ASP 72 245 TRP 73 246 VAL 74 247 LYS 75 248 ASN 76 249 SER 77 250 GLY 78 251 GLY 79 252 ARG 80 253 VAL 81 254 LEU 82 255 VAL 83 256 HIS 84 257 SER 85 258 GLN 86 259 ALA 87 260 GLY 88 261 ILE 89 262 SER 90 263 ARG 91 264 SER 92 265 ALA 93 266 THR 94 267 ILE 95 268 CYS 96 269 LEU 97 270 ALA 98 271 TYR 99 272 LEU 100 273 MET 101 274 GLN 102 275 SER 103 276 ARG 104 277 ARG 105 278 VAL 106 279 ARG 107 280 LEU 108 281 ASP 109 282 GLU 110 283 ALA 111 284 PHE 112 285 ASP 113 286 PHE 114 287 VAL 115 288 LYS 116 289 GLN 117 290 ARG 118 291 ARG 119 292 GLY 120 293 VAL 121 294 ILE 122 295 SER 123 296 PRO 124 297 ASN 125 298 PHE 126 299 SER 127 300 PHE 128 301 MET 129 302 GLY 130 303 GLN 131 304 LEU 132 305 LEU 133 306 GLN 134 307 PHE 135 308 GLU 136 309 THR 137 310 GLN 138 311 VAL 139 312 LEU 140 313 CYS 141 314 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 5552 Pac1 100.00 145 100.00 100.00 2.01e-98 PDB 1M3G "Solution Structure Of The Catalytic Domain Of Mapk Phosphatase Pac-1: Insights Into Substrate-Induced Enzymatic Activation" 100.00 145 100.00 100.00 2.01e-98 GB AAA50779 "protein tyrosine phosphatase [Homo sapiens]" 100.00 314 99.29 99.29 4.21e-96 GB AAA86112 "dual-specific phosphoprotein phosphatase [Homo sapiens]" 100.00 314 99.29 99.29 4.21e-96 GB AAH07771 "Dual specificity phosphatase 2 [Homo sapiens]" 100.00 314 99.29 99.29 4.21e-96 GB AAY24222 "unknown [Homo sapiens]" 100.00 314 99.29 99.29 4.21e-96 GB ACE87048 "dual specificity phosphatase 2 protein [synthetic construct]" 100.00 314 99.29 99.29 4.21e-96 REF NP_004409 "dual specificity protein phosphatase 2 [Homo sapiens]" 100.00 314 99.29 99.29 4.21e-96 REF XP_001111118 "PREDICTED: dual specificity protein phosphatase 2-like, partial [Macaca mulatta]" 76.60 251 99.07 99.07 9.28e-70 REF XP_002757414 "PREDICTED: dual specificity protein phosphatase 2 [Callithrix jacchus]" 100.00 314 97.87 98.58 1.59e-94 REF XP_002811694 "PREDICTED: LOW QUALITY PROTEIN: dual specificity protein phosphatase 2 [Pongo abelii]" 100.00 315 98.58 98.58 1.69e-95 REF XP_003281084 "PREDICTED: dual specificity protein phosphatase 2 [Nomascus leucogenys]" 100.00 200 98.58 99.29 2.95e-96 SP Q05923 "RecName: Full=Dual specificity protein phosphatase 2; AltName: Full=Dual specificity protein phosphatase PAC-1 [Homo sapiens]" 100.00 314 99.29 99.29 4.21e-96 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PAC-1 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 $PAC-1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PAC-1 . mM 0.4 0.6 '[U-99% 13C; U-99% 15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model . _Field_strength 500 _Details . save_ save_NMR_spectrometer2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model . _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label $sample_1 save_ save_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label $sample_1 save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HN(COCA)CB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(COCA)CB _Sample_label $sample_1 save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(COCA)CB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 8.0 0.1 n/a temperature 298 1 K 'ionic strength' 0.1 0.02 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set-1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'PAC-1 C-Terminal Domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 VAL H H 8.30 0.00 1 2 . 1 VAL HA H 4.03 0.00 1 3 . 1 VAL HB H 2.02 0.00 1 4 . 1 VAL HG1 H 1.07 0.00 1 5 . 1 VAL HG2 H 0.80 0.00 1 6 . 1 VAL CA C 61.63 0.00 1 7 . 1 VAL CB C 33.54 0.00 1 8 . 1 VAL CG1 C 21.70 0.00 1 9 . 1 VAL CG2 C 20.60 0.00 1 10 . 1 VAL N N 119.88 0.00 1 11 . 2 GLU H H 8.74 0.00 1 12 . 2 GLU HA H 4.06 0.00 1 13 . 2 GLU HB2 H 1.99 0.00 1 14 . 2 GLU HB3 H 1.63 0.00 1 15 . 2 GLU HG2 H 2.45 0.00 1 16 . 2 GLU HG3 H 2.91 0.00 1 17 . 2 GLU CA C 55.84 0.00 1 18 . 2 GLU N N 130.10 0.00 1 19 . 3 ILE H H 8.66 0.00 1 20 . 3 ILE HA H 4.03 0.00 1 21 . 3 ILE HB H 1.98 0.00 1 22 . 3 ILE HG13 H 1.62 0.00 1 23 . 3 ILE HG2 H 1.00 0.00 1 24 . 3 ILE HD1 H 0.66 0.00 1 25 . 3 ILE CB C 36.57 0.00 1 26 . 3 ILE CG2 C 18.67 0.00 1 27 . 3 ILE CD1 C 10.41 0.00 1 28 . 3 ILE N N 130.10 0.00 1 29 . 4 LEU H H 8.00 0.00 1 30 . 4 LEU HA H 4.77 0.00 1 31 . 4 LEU HB2 H 1.94 0.00 1 32 . 4 LEU HB3 H 1.95 0.00 1 33 . 4 LEU HG H 1.05 0.00 1 34 . 4 LEU HD1 H 0.52 0.00 1 35 . 4 LEU HD2 H 0.38 0.00 1 36 . 4 LEU CA C 52.81 0.00 1 37 . 4 LEU CB C 42.35 0.00 1 38 . 4 LEU N N 116.54 0.00 1 39 . 6 TYR H H 5.71 0.00 1 40 . 6 TYR HA H 5.00 0.00 1 41 . 6 TYR HB2 H 2.87 0.00 1 42 . 6 TYR HB3 H 3.04 0.00 1 43 . 6 TYR HE1 H 6.95 0.00 3 44 . 6 TYR CA C 52.54 0.00 1 45 . 6 TYR CB C 38.50 0.00 1 46 . 6 TYR N N 130.10 0.00 1 47 . 7 LEU H H 7.68 0.00 1 48 . 7 LEU HA H 5.16 0.00 1 49 . 7 LEU HD2 H 0.22 0.00 1 50 . 7 LEU CA C 54.74 0.00 1 51 . 7 LEU CD2 C 17.02 0.00 1 52 . 7 LEU N N 126.97 0.00 1 53 . 8 PHE H H 9.42 0.00 1 54 . 8 PHE HA H 5.39 0.00 1 55 . 8 PHE HB2 H 2.45 0.00 1 56 . 8 PHE HB3 H 2.78 0.00 1 57 . 8 PHE HD1 H 6.73 0.00 3 58 . 8 PHE HE1 H 7.27 0.00 3 59 . 8 PHE CA C 55.57 0.00 1 60 . 8 PHE CB C 42.63 0.00 1 61 . 8 PHE N N 128.01 0.00 1 62 . 9 LEU H H 9.24 0.00 1 63 . 9 LEU HA H 5.51 0.00 1 64 . 9 LEU HB2 H 1.48 0.00 1 65 . 9 LEU HB3 H 1.64 0.00 1 66 . 9 LEU HG H 1.49 0.00 1 67 . 9 LEU HD1 H 0.75 0.00 1 68 . 9 LEU HD2 H 0.91 0.00 1 69 . 9 LEU CA C 53.09 0.00 1 70 . 9 LEU CB C 46.48 0.00 1 71 . 9 LEU CG C 28.03 0.00 1 72 . 9 LEU CD1 C 26.38 0.00 1 73 . 9 LEU CD2 C 23.07 0.00 1 74 . 9 LEU N N 124.89 0.00 1 75 . 10 GLY H H 8.42 0.00 1 76 . 10 GLY HA2 H 4.21 0.00 1 77 . 10 GLY HA3 H 4.79 0.00 1 78 . 10 GLY CA C 45.93 0.00 1 79 . 10 GLY N N 111.12 0.00 1 80 . 11 SER H H 10.84 0.00 1 81 . 11 SER HA H 4.57 0.00 1 82 . 11 SER HB2 H 3.01 0.00 1 83 . 11 SER CA C 55.84 0.00 1 84 . 11 SER N N 119.67 0.00 1 85 . 14 HIS H H 6.92 0.00 1 86 . 14 HIS HA H 4.48 0.00 1 87 . 14 HIS HB3 H 3.24 0.00 1 88 . 14 HIS HD2 H 7.14 0.00 1 89 . 14 HIS CA C 59.15 0.00 1 90 . 14 HIS CB C 31.06 0.00 1 91 . 14 HIS N N 120.73 0.00 1 92 . 15 SER H H 7.33 0.00 1 93 . 15 SER HA H 3.76 0.00 1 94 . 15 SER HB3 H 4.78 0.00 1 95 . 15 SER CB C 62.45 0.00 1 96 . 15 SER N N 112.26 0.00 1 97 . 16 SER H H 7.19 0.00 1 98 . 16 SER HA H 4.29 0.00 1 99 . 16 SER HB2 H 2.95 0.00 1 100 . 16 SER HB3 H 3.60 0.00 1 101 . 16 SER CA C 57.22 0.00 1 102 . 16 SER CB C 63.55 0.00 1 103 . 16 SER N N 113.83 0.00 1 104 . 17 ASP H H 7.03 0.00 1 105 . 17 ASP HA H 4.93 0.00 1 106 . 17 ASP HB2 H 2.59 0.00 1 107 . 17 ASP HB3 H 3.15 0.00 1 108 . 17 ASP CA C 51.71 0.00 1 109 . 17 ASP CB C 40.70 0.00 1 110 . 17 ASP N N 123.87 0.00 1 111 . 18 LEU H H 8.39 0.00 1 112 . 18 LEU HA H 3.49 0.00 1 113 . 18 LEU HB2 H 1.49 0.00 1 114 . 18 LEU HB3 H 1.46 0.00 1 115 . 18 LEU HD1 H 0.56 0.00 1 116 . 18 LEU HD2 H 0.46 0.00 1 117 . 18 LEU CA C 57.77 0.00 1 118 . 18 LEU CB C 40.42 0.00 1 119 . 18 LEU CD1 C 26.10 0.00 1 120 . 18 LEU CD2 C 23.90 0.00 1 121 . 18 LEU N N 126.29 0.00 1 122 . 19 GLN H H 8.12 0.00 1 123 . 19 GLN HA H 4.00 0.00 1 124 . 19 GLN HB3 H 2.06 0.00 1 125 . 19 GLN HG3 H 2.42 0.00 1 126 . 19 GLN CA C 58.87 0.00 1 127 . 19 GLN CB C 26.10 0.00 1 128 . 19 GLN CG C 34.09 0.00 1 129 . 19 GLN N N 115.92 0.00 1 130 . 20 GLY H H 8.01 0.00 1 131 . 20 GLY HA2 H 3.75 0.00 1 132 . 20 GLY HA3 H 3.81 0.00 1 133 . 20 GLY CA C 47.58 0.00 1 134 . 20 GLY N N 109.72 0.00 1 135 . 21 LEU H H 7.95 0.00 1 136 . 21 LEU HA H 3.85 0.00 1 137 . 21 LEU HB2 H 1.84 0.00 1 138 . 21 LEU HB3 H 2.11 0.00 1 139 . 21 LEU HG H 1.22 0.00 1 140 . 21 LEU HD1 H 0.81 0.00 1 141 . 21 LEU HD2 H 0.15 0.00 1 142 . 21 LEU CA C 58.32 0.00 1 143 . 21 LEU CB C 41.25 0.00 1 144 . 21 LEU CG C 24.73 0.00 1 145 . 21 LEU CD1 C 25.00 0.00 1 146 . 21 LEU CD2 C 23.07 0.00 1 147 . 21 LEU N N 121.34 0.00 1 148 . 22 GLN H H 8.50 0.00 1 149 . 22 GLN HA H 4.24 0.00 1 150 . 22 GLN HB2 H 1.97 0.00 1 151 . 22 GLN HB3 H 2.18 0.00 1 152 . 22 GLN HG2 H 2.34 0.00 1 153 . 22 GLN HG3 H 2.64 0.00 1 154 . 22 GLN CA C 59.15 0.00 1 155 . 22 GLN CB C 27.48 0.00 1 156 . 22 GLN CG C 34.64 0.00 1 157 . 22 GLN N N 117.80 0.00 1 158 . 23 ALA H H 8.39 0.00 1 159 . 23 ALA HA H 4.13 0.00 1 160 . 23 ALA HB H 1.52 0.00 1 161 . 23 ALA CA C 53.92 0.00 1 162 . 23 ALA CB C 17.57 0.00 1 163 . 23 ALA N N 123.84 0.00 1 164 . 24 CYS H H 7.07 0.00 1 165 . 24 CYS HA H 4.28 0.00 1 166 . 24 CYS HB2 H 1.53 0.00 1 167 . 24 CYS HB3 H 2.37 0.00 1 168 . 24 CYS CA C 60.25 0.00 1 169 . 24 CYS CB C 27.48 0.00 1 170 . 24 CYS N N 112.79 0.00 1 171 . 25 GLY H H 7.66 0.00 1 172 . 25 GLY HA2 H 3.80 0.00 1 173 . 25 GLY HA3 H 4.13 0.00 1 174 . 25 GLY CA C 45.66 0.00 1 175 . 25 GLY N N 108.28 0.00 1 176 . 26 ILE H H 7.36 0.00 1 177 . 26 ILE HA H 3.48 0.00 1 178 . 26 ILE HB H 1.45 0.00 1 179 . 26 ILE HG12 H 0.83 0.00 1 180 . 26 ILE HG13 H 1.18 0.00 1 181 . 26 ILE HG2 H 0.59 0.00 1 182 . 26 ILE HD1 H 0.00 0.00 1 183 . 26 ILE CA C 60.25 0.00 1 184 . 26 ILE CB C 35.74 0.00 1 185 . 26 ILE CG1 C 26.60 0.00 1 186 . 26 ILE CG2 C 18.67 0.00 1 187 . 26 ILE CD1 C 9.85 0.00 1 188 . 26 ILE N N 118.00 0.00 1 189 . 27 THR H H 9.11 0.00 1 190 . 27 THR HA H 4.95 0.00 1 191 . 27 THR HB H 4.57 0.00 1 192 . 27 THR HG2 H 1.29 0.00 1 193 . 27 THR CA C 61.35 0.00 1 194 . 27 THR CB C 69.89 0.00 1 195 . 27 THR CG2 C 20.87 0.00 1 196 . 27 THR N N 113.62 0.00 1 197 . 28 ALA H H 8.14 0.00 1 198 . 28 ALA HA H 5.53 0.00 1 199 . 28 ALA HB H 1.46 0.00 1 200 . 28 ALA CA C 50.61 0.00 1 201 . 28 ALA CB C 23.90 0.00 1 202 . 28 ALA N N 128.22 0.00 1 203 . 29 VAL H H 9.03 0.00 1 204 . 29 VAL HA H 4.65 0.00 1 205 . 29 VAL HB H 1.14 0.00 1 206 . 29 VAL HG1 H 0.29 0.00 1 207 . 29 VAL HG2 H 0.60 0.00 1 208 . 29 VAL CA C 60.80 0.00 1 209 . 29 VAL CB C 35.47 0.00 1 210 . 29 VAL CG1 C 20.32 0.00 1 211 . 29 VAL CG2 C 18.94 0.00 1 212 . 29 VAL N N 121.76 0.00 1 213 . 30 LEU H H 9.49 0.00 1 214 . 30 LEU HA H 5.10 0.00 1 215 . 30 LEU HB2 H 2.14 0.00 1 216 . 30 LEU HB3 H 2.15 0.00 1 217 . 30 LEU HG H 0.92 0.00 1 218 . 30 LEU HD1 H 0.68 0.00 1 219 . 30 LEU HD2 H 1.25 0.00 1 220 . 30 LEU CA C 53.09 0.00 1 221 . 30 LEU CB C 43.73 0.00 1 222 . 30 LEU CG C 26.93 0.00 1 223 . 30 LEU CD1 C 24.18 0.00 1 224 . 30 LEU CD2 C 20.60 0.00 1 225 . 30 LEU N N 129.92 0.00 1 226 . 31 ASN H H 8.63 0.00 1 227 . 31 ASN HA H 3.85 0.00 1 228 . 31 ASN HB2 H 2.57 0.00 1 229 . 31 ASN HB3 H 2.59 0.00 1 230 . 31 ASN CA C 56.40 0.00 1 231 . 31 ASN CB C 37.95 0.00 1 232 . 31 ASN N N 125.72 0.00 1 233 . 32 VAL H H 8.51 0.00 1 234 . 32 VAL HA H 4.46 0.00 1 235 . 32 VAL HB H 1.94 0.00 1 236 . 32 VAL HG1 H 1.14 0.00 1 237 . 32 VAL HG2 H 0.66 0.00 1 238 . 32 VAL CA C 59.15 0.00 1 239 . 32 VAL CB C 28.58 0.00 1 240 . 32 VAL CG1 C 20.87 0.00 1 241 . 32 VAL CG2 C 23.07 0.00 1 242 . 32 VAL N N 128.64 0.00 1 243 . 33 SER H H 7.27 0.00 1 244 . 33 SER HA H 4.99 0.00 1 245 . 33 SER HB2 H 3.72 0.00 1 246 . 33 SER HB3 H 3.90 0.00 1 247 . 33 SER CA C 57.77 0.00 1 248 . 33 SER CB C 65.76 0.00 1 249 . 33 SER N N 112.36 0.00 1 250 . 34 ALA H H 7.51 0.00 1 251 . 34 ALA HA H 4.30 0.00 1 252 . 34 ALA HB H 1.17 0.00 1 253 . 34 ALA CA C 51.44 0.00 1 254 . 34 ALA CB C 18.67 0.00 1 255 . 34 ALA N N 121.34 0.00 1 256 . 37 PRO HA H 4.25 0.00 1 257 . 37 PRO HB3 H 2.32 0.00 1 258 . 37 PRO HG3 H 0.99 0.00 1 259 . 37 PRO CB C 31.61 0.00 1 260 . 37 PRO CG C 25.00 0.00 1 261 . 38 ASN H H 8.41 0.00 1 262 . 38 ASN N N 120.51 0.00 1 263 . 39 HIS H H 7.31 0.00 1 264 . 39 HIS HA H 4.74 0.00 1 265 . 39 HIS HB3 H 3.75 0.00 1 266 . 39 HIS CA C 58.32 0.00 1 267 . 39 HIS N N 120.51 0.00 1 268 . 40 PHE H H 7.91 0.00 1 269 . 40 PHE HA H 5.47 0.00 1 270 . 40 PHE HB3 H 3.47 0.00 1 271 . 40 PHE HD1 H 7.31 0.00 3 272 . 40 PHE HE1 H 7.16 0.00 3 273 . 40 PHE CA C 54.47 0.00 1 274 . 40 PHE CB C 39.60 0.00 1 275 . 40 PHE N N 116.13 0.00 1 276 . 41 GLU H H 8.13 0.00 1 277 . 41 GLU HA H 4.28 0.00 1 278 . 41 GLU HB2 H 1.89 0.00 1 279 . 41 GLU HB3 H 2.05 0.00 1 280 . 41 GLU HG3 H 2.39 0.00 1 281 . 41 GLU CA C 59.42 0.00 1 282 . 41 GLU CB C 29.13 0.00 1 283 . 41 GLU CG C 36.29 0.00 1 284 . 41 GLU N N 122.56 0.00 1 285 . 42 GLY H H 9.05 0.00 1 286 . 42 GLY HA2 H 4.28 0.00 1 287 . 42 GLY HA3 H 4.79 0.00 1 288 . 42 GLY CA C 45.38 0.00 1 289 . 42 GLY N N 111.12 0.00 1 290 . 43 LEU H H 7.97 0.00 1 291 . 43 LEU HA H 4.32 0.00 1 292 . 43 LEU HB2 H 1.45 0.00 1 293 . 43 LEU HB3 H 1.46 0.00 1 294 . 43 LEU HG H 1.36 0.00 1 295 . 43 LEU HD1 H 0.77 0.00 1 296 . 43 LEU HD2 H 0.65 0.00 1 297 . 43 LEU CA C 55.84 0.00 1 298 . 43 LEU CB C 43.18 0.00 1 299 . 43 LEU CG C 27.20 0.00 1 300 . 43 LEU CD1 C 25.00 0.00 1 301 . 43 LEU CD2 C 23.07 0.00 1 302 . 43 LEU N N 120.30 0.00 1 303 . 44 PHE H H 7.40 0.00 1 304 . 44 PHE HA H 4.88 0.00 1 305 . 44 PHE HB2 H 2.40 0.00 1 306 . 44 PHE HB3 H 2.63 0.00 1 307 . 44 PHE HD1 H 7.14 0.00 3 308 . 44 PHE HE1 H 7.30 0.00 3 309 . 44 PHE CA C 54.47 0.00 1 310 . 44 PHE CB C 42.35 0.00 1 311 . 44 PHE N N 114.25 0.00 1 312 . 45 ARG H H 7.92 0.00 1 313 . 45 ARG HA H 4.81 0.00 1 314 . 45 ARG HB2 H 2.14 0.00 1 315 . 45 ARG HB3 H 2.13 0.00 1 316 . 45 ARG HG2 H 1.91 0.00 1 317 . 45 ARG HG3 H 1.91 0.00 1 318 . 45 ARG HD3 H 3.31 0.00 1 319 . 45 ARG CA C 55.29 0.00 1 320 . 45 ARG CB C 30.23 0.00 1 321 . 45 ARG CG C 26.93 0.00 1 322 . 45 ARG CD C 42.35 0.00 1 323 . 45 ARG N N 120.92 0.00 1 324 . 46 TYR H H 9.26 0.00 1 325 . 46 TYR HA H 5.60 0.00 1 326 . 46 TYR HB2 H 2.71 0.00 1 327 . 46 TYR HB3 H 2.99 0.00 1 328 . 46 TYR HD1 H 7.19 0.00 3 329 . 46 TYR HE1 H 7.08 0.00 3 330 . 46 TYR CA C 57.77 0.00 1 331 . 46 TYR CB C 42.63 0.00 1 332 . 46 TYR N N 126.55 0.00 1 333 . 47 LYS H H 8.62 0.00 1 334 . 47 LYS HA H 4.33 0.00 1 335 . 47 LYS HB3 H 1.90 0.00 1 336 . 47 LYS HG2 H 1.44 0.00 1 337 . 47 LYS HG3 H 1.46 0.00 1 338 . 47 LYS HD3 H 1.71 0.00 1 339 . 47 LYS HE3 H 3.07 0.00 1 340 . 47 LYS CA C 55.02 0.00 1 341 . 47 LYS CB C 32.44 0.00 1 342 . 47 LYS CG C 25.28 0.00 1 343 . 47 LYS CD C 29.13 0.00 1 344 . 47 LYS CE C 41.52 0.00 1 345 . 47 LYS N N 122.17 0.00 1 346 . 48 SER H H 8.62 0.00 1 347 . 48 SER HA H 5.26 0.00 1 348 . 48 SER HB2 H 3.71 0.00 1 349 . 48 SER HB3 H 3.75 0.00 1 350 . 48 SER CA C 56.94 0.00 1 351 . 48 SER CB C 63.92 0.00 1 352 . 48 SER N N 121.97 0.00 1 353 . 49 ILE H H 8.39 0.00 1 354 . 49 ILE HA H 3.82 0.00 1 355 . 49 ILE HB H 1.69 0.00 1 356 . 49 ILE HG12 H 1.07 0.00 1 357 . 49 ILE HG13 H 1.09 0.00 1 358 . 49 ILE HG2 H -0.05 0.00 1 359 . 49 ILE HD1 H 0.84 0.00 1 360 . 49 ILE CA C 56.12 0.00 1 361 . 49 ILE CB C 37.67 0.00 1 362 . 49 ILE CG1 C 26.10 0.00 1 363 . 49 ILE CG2 C 15.09 0.00 1 364 . 49 ILE CD1 C 12.06 0.00 1 365 . 49 ILE N N 125.11 0.00 1 366 . 50 PRO HA H 4.26 0.00 1 367 . 50 PRO HB3 H 2.32 0.00 1 368 . 50 PRO HG3 H 1.01 0.00 1 369 . 50 PRO HD3 H 3.69 0.00 1 370 . 50 PRO CA C 61.35 0.00 1 371 . 50 PRO CB C 30.51 0.00 1 372 . 50 PRO CG C 26.10 0.00 1 373 . 50 PRO CD C 47.03 0.00 1 374 . 51 VAL H H 7.60 0.00 1 375 . 51 VAL HA H 3.99 0.00 1 376 . 51 VAL HB H 2.18 0.00 1 377 . 51 VAL HG1 H 1.22 0.00 1 378 . 51 VAL HG2 H 0.41 0.00 1 379 . 51 VAL CA C 62.73 0.00 1 380 . 51 VAL CG1 C 22.25 0.00 1 381 . 51 VAL CG2 C 17.57 0.00 1 382 . 51 VAL N N 116.96 0.00 1 383 . 52 GLU H H 8.05 0.00 1 384 . 52 GLU HA H 4.02 0.00 1 385 . 52 GLU HB2 H 1.75 0.00 1 386 . 52 GLU HB3 H 2.02 0.00 1 387 . 52 GLU HG2 H 2.18 0.00 1 388 . 52 GLU HG3 H 2.40 0.00 1 389 . 52 GLU CA C 56.67 0.00 1 390 . 52 GLU CB C 29.41 0.00 1 391 . 52 GLU CG C 36.57 0.00 1 392 . 52 GLU N N 120.09 0.00 1 393 . 53 ASP H H 9.09 0.00 1 394 . 53 ASP HA H 4.99 0.00 1 395 . 53 ASP HB2 H 2.84 0.00 1 396 . 53 ASP HB3 H 3.07 0.00 1 397 . 53 ASP N N 120.25 0.00 1 398 . 54 ASN H H 7.15 0.00 1 399 . 54 ASN HA H 4.15 0.00 1 400 . 54 ASN HB2 H 2.71 0.00 1 401 . 54 ASN HB3 H 3.10 0.00 1 402 . 54 ASN CB C 42.08 0.00 1 403 . 54 ASN N N 117.17 0.00 1 404 . 56 MET HA H 4.62 0.00 1 405 . 56 MET HB2 H 2.09 0.00 1 406 . 56 MET HG2 H 2.31 0.00 1 407 . 56 MET HE H 1.91 0.00 1 408 . 56 MET CA C 55.84 0.00 1 409 . 56 MET CB C 30.79 0.00 1 410 . 56 MET CG C 31.89 0.00 1 411 . 56 MET CE C 16.19 0.00 1 412 . 57 VAL H H 7.57 0.00 1 413 . 57 VAL HA H 3.99 0.00 1 414 . 57 VAL HB H 2.60 0.00 1 415 . 57 VAL HG1 H 1.21 0.00 1 416 . 57 VAL HG2 H 0.34 0.00 1 417 . 57 VAL CA C 62.45 0.00 1 418 . 57 VAL CB C 32.99 0.00 1 419 . 57 VAL CG1 C 19.22 0.00 1 420 . 57 VAL CG2 C 21.70 0.00 1 421 . 57 VAL N N 121.97 0.00 1 422 . 58 GLU H H 9.14 0.00 1 423 . 58 GLU HA H 4.66 0.00 1 424 . 58 GLU HB2 H 1.13 0.00 1 425 . 58 GLU HB3 H 1.92 0.00 1 426 . 58 GLU HG3 H 2.15 0.00 1 427 . 58 GLU CA C 53.92 0.00 1 428 . 58 GLU CB C 26.93 0.00 1 429 . 58 GLU CG C 36.02 0.00 1 430 . 58 GLU N N 132.18 0.00 1 431 . 59 ILE H H 7.90 0.00 1 432 . 59 ILE HA H 3.98 0.00 1 433 . 59 ILE HB H 1.18 0.00 1 434 . 59 ILE HG12 H 1.17 0.00 1 435 . 59 ILE HG13 H 1.16 0.00 1 436 . 59 ILE HG2 H 0.25 0.00 1 437 . 59 ILE HD1 H 0.39 0.00 1 438 . 59 ILE CA C 63.83 0.00 1 439 . 59 ILE CB C 30.23 0.00 1 440 . 59 ILE CG1 C 29.13 0.00 1 441 . 59 ILE CG2 C 16.19 0.00 1 442 . 59 ILE CD1 C 13.99 0.00 1 443 . 59 ILE N N 128.43 0.00 1 444 . 60 SER HA H 4.71 0.00 1 445 . 60 SER HB3 H 3.50 0.00 1 446 . 60 SER CA C 60.25 0.00 1 447 . 61 ALA H H 7.29 0.00 1 448 . 61 ALA HA H 4.03 0.00 1 449 . 61 ALA HB H 1.14 0.00 1 450 . 61 ALA CA C 53.09 0.00 1 451 . 61 ALA CB C 18.12 0.00 1 452 . 61 ALA N N 126.10 0.00 1 453 . 62 TRP H H 7.93 0.00 1 454 . 62 TRP HA H 4.60 0.00 1 455 . 62 TRP HB3 H 3.00 0.00 1 456 . 62 TRP HD1 H 7.04 0.00 1 457 . 62 TRP HE1 H 7.69 0.00 1 458 . 62 TRP HZ2 H 7.47 0.00 1 459 . 62 TRP CA C 57.22 0.00 1 460 . 62 TRP CB C 30.23 0.00 1 461 . 62 TRP N N 116.13 0.00 1 462 . 63 PHE H H 7.38 0.00 1 463 . 63 PHE HA H 4.37 0.00 1 464 . 63 PHE HB2 H 2.73 0.00 1 465 . 63 PHE HB3 H 3.15 0.00 1 466 . 63 PHE HD1 H 6.35 0.00 3 467 . 63 PHE HE1 H 6.66 0.00 3 468 . 63 PHE CA C 57.50 0.00 1 469 . 63 PHE CB C 36.02 0.00 1 470 . 63 PHE N N 118.61 0.00 1 471 . 64 GLN H H 8.97 0.00 1 472 . 64 GLN HA H 4.34 0.00 1 473 . 64 GLN N N 118.00 0.00 1 474 . 65 GLU H H 8.81 0.00 1 475 . 65 GLU HA H 4.23 0.00 1 476 . 65 GLU HB2 H 2.02 0.00 1 477 . 65 GLU HB3 H 2.13 0.00 1 478 . 65 GLU HG2 H 2.34 0.00 1 479 . 65 GLU HG3 H 2.60 0.00 1 480 . 65 GLU CA C 58.87 0.00 1 481 . 65 GLU CB C 29.68 0.00 1 482 . 65 GLU CG C 36.29 0.00 1 483 . 65 GLU N N 122.57 0.00 1 484 . 66 ALA H H 8.54 0.00 1 485 . 66 ALA HA H 4.07 0.00 1 486 . 66 ALA HB H 1.63 0.00 1 487 . 66 ALA CA C 55.02 0.00 1 488 . 66 ALA CB C 19.50 0.00 1 489 . 66 ALA N N 121.97 0.00 1 490 . 67 ILE H H 9.07 0.00 1 491 . 67 ILE HA H 3.82 0.00 1 492 . 67 ILE HB H 2.06 0.00 1 493 . 67 ILE HG12 H 1.13 0.00 1 494 . 67 ILE HG13 H 1.16 0.00 1 495 . 67 ILE HG2 H 1.13 0.00 1 496 . 67 ILE HD1 H 0.82 0.00 1 497 . 67 ILE CA C 66.03 0.00 1 498 . 67 ILE CB C 38.50 0.00 1 499 . 67 ILE CG1 C 30.23 0.00 1 500 . 67 ILE CG2 C 15.90 0.00 1 501 . 67 ILE CD1 C 13.71 0.00 1 502 . 67 ILE N N 119.05 0.00 1 503 . 68 GLY HA2 H 3.78 0.00 1 504 . 68 GLY HA3 H 4.12 0.00 1 505 . 68 GLY CA C 46.76 0.00 1 506 . 69 PHE H H 7.87 0.00 1 507 . 69 PHE HA H 4.66 0.00 1 508 . 69 PHE HB2 H 3.29 0.00 1 509 . 69 PHE HB3 H 3.57 0.00 1 510 . 69 PHE HD1 H 7.20 0.00 3 511 . 69 PHE CA C 61.35 0.00 1 512 . 69 PHE CB C 39.05 0.00 1 513 . 69 PHE N N 123.45 0.00 1 514 . 70 ILE H H 8.36 0.00 1 515 . 70 ILE HA H 3.32 0.00 1 516 . 70 ILE HB H 1.74 0.00 1 517 . 70 ILE HG12 H 0.69 0.00 1 518 . 70 ILE HG13 H 2.07 0.00 1 519 . 70 ILE HG2 H 0.17 0.00 1 520 . 70 ILE HD1 H 0.51 0.00 1 521 . 70 ILE CA C 66.58 0.00 1 522 . 70 ILE CB C 37.67 0.00 1 523 . 70 ILE CG1 C 29.41 0.00 1 524 . 70 ILE CG2 C 15.91 0.00 1 525 . 70 ILE CD1 C 13.71 0.00 1 526 . 70 ILE N N 120.09 0.00 1 527 . 71 ASP H H 8.77 0.00 1 528 . 71 ASP HA H 4.62 0.00 1 529 . 71 ASP HB2 H 2.64 0.00 1 530 . 71 ASP HB3 H 2.83 0.00 1 531 . 71 ASP CA C 57.77 0.00 1 532 . 71 ASP CB C 40.70 0.00 1 533 . 71 ASP N N 118.21 0.00 1 534 . 72 TRP H H 8.26 0.00 1 535 . 72 TRP HA H 4.17 0.00 1 536 . 72 TRP HB2 H 3.38 0.00 1 537 . 72 TRP HB3 H 3.60 0.00 1 538 . 72 TRP HE1 H 7.31 0.00 1 539 . 72 TRP CA C 62.45 0.00 1 540 . 72 TRP CB C 27.20 0.00 1 541 . 72 TRP N N 123.22 0.00 1 542 . 73 VAL H H 8.25 0.00 1 543 . 73 VAL HA H 4.35 0.00 1 544 . 73 VAL HB H 1.96 0.00 1 545 . 73 VAL HG1 H 0.37 0.00 1 546 . 73 VAL HG2 H 0.55 0.00 1 547 . 73 VAL CA C 65.76 0.00 1 548 . 73 VAL CB C 30.23 0.00 1 549 . 73 VAL CG1 C 21.15 0.00 1 550 . 73 VAL CG2 C 20.05 0.00 1 551 . 73 VAL N N 122.38 0.00 1 552 . 74 LYS H H 8.59 0.00 1 553 . 74 LYS N N 122.17 0.00 1 554 . 75 ASN H H 8.52 0.00 1 555 . 75 ASN HA H 4.36 0.00 1 556 . 75 ASN HB3 H 2.74 0.00 1 557 . 75 ASN CA C 55.02 0.00 1 558 . 75 ASN CB C 37.95 0.00 1 559 . 75 ASN N N 118.21 0.00 1 560 . 76 SER H H 7.50 0.00 1 561 . 76 SER HA H 4.29 0.00 1 562 . 76 SER HB2 H 3.22 0.00 1 563 . 76 SER HB3 H 3.60 0.00 1 564 . 76 SER CA C 57.31 0.00 1 565 . 76 SER CB C 62.18 0.00 1 566 . 76 SER N N 114.63 0.00 1 567 . 77 GLY H H 7.63 0.00 1 568 . 77 GLY HA2 H 3.81 0.00 1 569 . 77 GLY HA3 H 4.13 0.00 1 570 . 77 GLY CA C 45.10 0.00 1 571 . 77 GLY N N 109.67 0.00 1 572 . 78 GLY H H 7.74 0.00 1 573 . 78 GLY HA2 H 3.56 0.00 1 574 . 78 GLY HA3 H 4.38 0.00 1 575 . 78 GLY CA C 43.45 0.00 1 576 . 78 GLY N N 108.00 0.00 1 577 . 79 ARG H H 7.89 0.00 1 578 . 79 ARG HA H 4.86 0.00 1 579 . 79 ARG HB3 H 1.93 0.00 1 580 . 79 ARG HG3 H 1.50 0.00 1 581 . 79 ARG HD2 H 3.55 0.00 1 582 . 79 ARG HD3 H 3.49 0.00 1 583 . 79 ARG CA C 53.92 0.00 1 584 . 79 ARG CB C 34.37 0.00 1 585 . 79 ARG CG C 27.48 0.00 1 586 . 79 ARG CD C 43.45 0.00 1 587 . 79 ARG N N 114.46 0.00 1 588 . 80 VAL H H 9.05 0.00 1 589 . 80 VAL HA H 5.46 0.00 1 590 . 80 VAL HB H 2.06 0.00 1 591 . 80 VAL HG1 H 1.25 0.00 1 592 . 80 VAL HG2 H 0.95 0.00 1 593 . 80 VAL CA C 56.95 0.00 1 594 . 80 VAL CB C 35.47 0.00 1 595 . 80 VAL CG1 C 20.87 0.00 1 596 . 80 VAL CG2 C 23.07 0.00 1 597 . 80 VAL N N 123.22 0.00 1 598 . 81 LEU H H 8.47 0.00 1 599 . 81 LEU HA H 4.80 0.00 1 600 . 81 LEU HB3 H 1.92 0.00 1 601 . 81 LEU CA C 52.81 0.00 1 602 . 81 LEU CB C 41.52 0.00 1 603 . 81 LEU N N 127.39 0.00 1 604 . 82 VAL H H 9.61 0.00 1 605 . 82 VAL HA H 5.08 0.00 1 606 . 82 VAL HB H 2.10 0.00 1 607 . 82 VAL HG1 H 0.96 0.00 1 608 . 82 VAL HG2 H 0.95 0.00 1 609 . 82 VAL CA C 61.08 0.00 1 610 . 82 VAL CB C 31.32 0.00 1 611 . 82 VAL CG1 C 21.43 0.00 1 612 . 82 VAL CG2 C 21.42 0.00 1 613 . 82 VAL N N 130.73 0.00 1 614 . 83 HIS H H 8.94 0.00 1 615 . 83 HIS HA H 5.95 0.00 1 616 . 83 HIS HB2 H 2.33 0.00 1 617 . 83 HIS HB3 H 3.13 0.00 1 618 . 83 HIS HD2 H 6.57 0.00 1 619 . 83 HIS HE1 H 7.17 0.00 1 620 . 83 HIS CA C 53.09 0.00 1 621 . 83 HIS CB C 32.99 0.00 1 622 . 83 HIS N N 122.80 0.00 1 623 . 86 ALA H H 10.07 0.00 1 624 . 86 ALA HA H 4.70 0.00 1 625 . 86 ALA HB H 1.70 0.00 1 626 . 86 ALA CA C 52.26 0.00 1 627 . 86 ALA CB C 19.50 0.00 1 628 . 86 ALA N N 122.17 0.00 1 629 . 87 GLY H H 7.88 0.00 1 630 . 87 GLY HA2 H 3.60 0.00 1 631 . 87 GLY HA3 H 4.00 0.00 1 632 . 87 GLY CA C 46.48 0.00 1 633 . 87 GLY N N 107.37 0.00 1 634 . 88 ILE HA H 4.49 0.00 1 635 . 88 ILE HB H 1.81 0.00 1 636 . 88 ILE HG13 H 1.38 0.00 1 637 . 88 ILE HG2 H 0.87 0.00 1 638 . 88 ILE HD1 H 0.85 0.00 1 639 . 88 ILE CA C 61.28 0.00 1 640 . 88 ILE CB C 41.52 0.00 1 641 . 88 ILE CG2 C 17.57 0.00 1 642 . 88 ILE CD1 C 12.34 0.00 1 643 . 89 SER H H 9.96 0.00 1 644 . 89 SER HA H 5.07 0.00 1 645 . 89 SER HB3 H 4.76 0.00 1 646 . 89 SER CB C 63.55 0.00 1 647 . 89 SER N N 117.59 0.00 1 648 . 91 SER H H 7.11 0.00 1 649 . 91 SER HA H 3.68 0.00 1 650 . 91 SER HB3 H 2.33 0.00 1 651 . 91 SER CA C 59.08 0.00 1 652 . 91 SER N N 132.56 0.00 1 653 . 92 ALA H H 5.97 0.00 1 654 . 92 ALA HA H 3.74 0.00 1 655 . 92 ALA HB H 1.27 0.00 1 656 . 92 ALA CA C 55.57 0.00 1 657 . 92 ALA CB C 18.94 0.00 1 658 . 92 ALA N N 123.63 0.00 1 659 . 93 THR H H 8.21 0.00 1 660 . 93 THR HA H 3.80 0.00 1 661 . 93 THR HB H 4.33 0.00 1 662 . 93 THR HG2 H 1.13 0.00 1 663 . 93 THR CA C 68.23 0.00 1 664 . 93 THR CB C 67.69 0.00 1 665 . 93 THR CG2 C 20.60 0.00 1 666 . 93 THR N N 114.88 0.00 1 667 . 94 ILE H H 7.11 0.00 1 668 . 94 ILE HA H 3.57 0.00 1 669 . 94 ILE HB H 2.18 0.00 1 670 . 94 ILE HG12 H 1.30 0.00 1 671 . 94 ILE HG13 H 1.94 0.00 1 672 . 94 ILE HG2 H 0.82 0.00 1 673 . 94 ILE HD1 H 0.72 0.00 1 674 . 94 ILE CA C 60.80 0.00 1 675 . 94 ILE CB C 34.64 0.00 1 676 . 94 ILE CG1 C 28.31 0.00 1 677 . 94 ILE CG2 C 18.12 0.00 1 678 . 94 ILE CD1 C 7.65 0.00 1 679 . 94 ILE N N 119.05 0.00 1 680 . 95 CYS H H 7.78 0.00 1 681 . 95 CYS HA H 3.92 0.00 1 682 . 95 CYS HB2 H 3.04 0.00 1 683 . 95 CYS HB3 H 2.56 0.00 1 684 . 95 CYS CA C 64.93 0.00 1 685 . 95 CYS CB C 26.38 0.00 1 686 . 95 CYS N N 116.34 0.00 1 687 . 96 LEU H H 8.45 0.00 1 688 . 96 LEU HA H 3.85 0.00 1 689 . 96 LEU HB3 H 2.12 0.00 1 690 . 96 LEU HD1 H 1.84 0.00 1 691 . 96 LEU HD2 H 0.80 0.00 1 692 . 96 LEU CA C 58.05 0.00 1 693 . 96 LEU CB C 40.97 0.00 1 694 . 96 LEU CD2 C 23.90 0.00 1 695 . 96 LEU N N 119.46 0.00 1 696 . 97 ALA H H 7.91 0.00 1 697 . 97 ALA HA H 3.93 0.00 1 698 . 97 ALA HB H 0.17 0.00 1 699 . 97 ALA CA C 54.47 0.00 1 700 . 97 ALA CB C 15.37 0.00 1 701 . 97 ALA N N 121.13 0.00 1 702 . 98 TYR H H 8.14 0.00 1 703 . 98 TYR HA H 3.93 0.00 1 704 . 98 TYR HB3 H 3.09 0.00 1 705 . 98 TYR HD1 H 7.23 0.00 3 706 . 98 TYR HE1 H 7.42 0.00 3 707 . 98 TYR CA C 62.45 0.00 1 708 . 98 TYR CB C 38.23 0.00 1 709 . 98 TYR N N 115.50 0.00 1 710 . 99 LEU H H 8.35 0.00 1 711 . 99 LEU HA H 3.58 0.00 1 712 . 99 LEU HB2 H 1.92 0.00 1 713 . 99 LEU HB3 H 1.96 0.00 1 714 . 99 LEU HG H 1.06 0.00 1 715 . 99 LEU HD1 H 0.79 0.00 1 716 . 99 LEU HD2 H 0.63 0.00 1 717 . 99 LEU CA C 58.05 0.00 1 718 . 99 LEU CB C 42.62 0.00 1 719 . 99 LEU CG C 24.73 0.00 1 720 . 99 LEU CD1 C 27.20 0.00 1 721 . 99 LEU CD2 C 23.07 0.00 1 722 . 99 LEU N N 121.59 0.00 1 723 . 100 MET H H 8.33 0.00 1 724 . 100 MET HA H 3.95 0.00 1 725 . 100 MET HB2 H 2.32 0.00 1 726 . 100 MET HB3 H 2.33 0.00 1 727 . 100 MET HG3 H 2.54 0.00 1 728 . 100 MET HE H 2.32 0.00 1 729 . 100 MET CA C 59.15 0.00 1 730 . 100 MET CB C 34.92 0.00 1 731 . 100 MET CG C 31.06 0.00 1 732 . 100 MET CE C 16.46 0.00 1 733 . 100 MET N N 116.96 0.00 1 734 . 101 GLN H H 8.02 0.00 1 735 . 101 GLN HA H 3.98 0.00 1 736 . 101 GLN CA C 58.60 0.00 1 737 . 101 GLN N N 115.08 0.00 1 738 . 102 SER H H 8.34 0.00 1 739 . 102 SER HA H 3.98 0.00 1 740 . 102 SER HB2 H 3.37 0.00 1 741 . 102 SER HB3 H 3.47 0.00 1 742 . 102 SER CA C 60.40 0.00 1 743 . 102 SER CB C 62.60 0.00 1 744 . 102 SER N N 112.79 0.00 1 745 . 103 ARG H H 7.89 0.00 1 746 . 103 ARG HA H 4.35 0.00 1 747 . 103 ARG HB2 H 1.72 0.00 1 748 . 103 ARG HB3 H 1.93 0.00 1 749 . 103 ARG HG2 H 1.53 0.00 1 750 . 103 ARG HG3 H 1.49 0.00 1 751 . 103 ARG HD2 H 2.93 0.00 1 752 . 103 ARG HD3 H 2.83 0.00 1 753 . 103 ARG CA C 54.74 0.00 1 754 . 103 ARG CB C 30.51 0.00 1 755 . 103 ARG CG C 27.48 0.00 1 756 . 103 ARG CD C 43.18 0.00 1 757 . 103 ARG N N 117.59 0.00 1 758 . 104 ARG H H 7.46 0.00 1 759 . 104 ARG HA H 3.91 0.00 1 760 . 104 ARG HB2 H 1.77 0.00 1 761 . 104 ARG HB3 H 2.01 0.00 1 762 . 104 ARG HG2 H 1.50 0.00 1 763 . 104 ARG HG3 H 1.49 0.00 1 764 . 104 ARG HD2 H 3.13 0.00 1 765 . 104 ARG HD3 H 3.19 0.00 1 766 . 104 ARG CA C 57.22 0.00 1 767 . 104 ARG CB C 26.10 0.00 1 768 . 104 ARG CG C 27.76 0.00 1 769 . 104 ARG CD C 42.90 0.00 1 770 . 104 ARG N N 118.84 0.00 1 771 . 105 VAL H H 7.16 0.00 1 772 . 105 VAL HA H 4.64 0.00 1 773 . 105 VAL HB H 2.20 0.00 1 774 . 105 VAL HG1 H 0.73 0.00 1 775 . 105 VAL HG2 H 0.60 0.00 1 776 . 105 VAL CA C 57.50 0.00 1 777 . 105 VAL CB C 34.92 0.00 1 778 . 105 VAL CG1 C 21.15 0.00 1 779 . 105 VAL CG2 C 17.57 0.00 1 780 . 105 VAL N N 110.08 0.00 1 781 . 106 ARG H H 8.31 0.00 1 782 . 106 ARG HA H 4.08 0.00 1 783 . 106 ARG HB2 H 1.86 0.00 1 784 . 106 ARG HB3 H 2.19 0.00 1 785 . 106 ARG HG2 H 1.49 0.00 1 786 . 106 ARG HG3 H 1.48 0.00 1 787 . 106 ARG HD3 H 3.24 0.00 1 788 . 106 ARG CA C 55.57 0.00 1 789 . 106 ARG CB C 31.61 0.00 1 790 . 106 ARG CG C 28.31 0.00 1 791 . 106 ARG CD C 43.22 0.00 1 792 . 106 ARG N N 116.33 0.00 1 793 . 107 LEU H H 9.98 0.00 1 794 . 107 LEU HA H 4.33 0.00 1 795 . 107 LEU HB2 H 1.59 0.00 1 796 . 107 LEU HB3 H 2.07 0.00 1 797 . 107 LEU CA C 58.32 0.00 1 798 . 107 LEU CB C 40.42 0.00 1 799 . 107 LEU N N 124.01 0.00 1 800 . 108 ASP H H 8.97 0.00 1 801 . 108 ASP HA H 4.32 0.00 1 802 . 108 ASP HB2 H 2.67 0.00 1 803 . 108 ASP HB3 H 2.71 0.00 1 804 . 108 ASP CA C 57.77 0.00 1 805 . 108 ASP CB C 39.60 0.00 1 806 . 108 ASP N N 116.70 0.00 1 807 . 109 GLU H H 7.16 0.00 1 808 . 109 GLU HA H 4.25 0.00 1 809 . 109 GLU HB2 H 1.48 0.00 1 810 . 109 GLU HB3 H 2.02 0.00 1 811 . 109 GLU HG2 H 2.40 0.00 1 812 . 109 GLU HG3 H 2.23 0.00 1 813 . 109 GLU CA C 58.32 0.00 1 814 . 109 GLU CB C 29.41 0.00 1 815 . 109 GLU CG C 36.29 0.00 1 816 . 109 GLU N N 121.06 0.00 1 817 . 110 ALA H H 8.49 0.00 1 818 . 110 ALA HA H 3.99 0.00 1 819 . 110 ALA HB H 1.46 0.00 1 820 . 110 ALA CA C 54.74 0.00 1 821 . 110 ALA CB C 18.12 0.00 1 822 . 110 ALA N N 124.49 0.00 1 823 . 111 PHE H H 9.59 0.00 1 824 . 111 PHE HA H 3.93 0.00 1 825 . 111 PHE HB2 H 3.12 0.00 1 826 . 111 PHE HB3 H 3.36 0.00 1 827 . 111 PHE HD1 H 7.22 0.00 3 828 . 111 PHE CA C 61.35 0.00 1 829 . 111 PHE CB C 39.32 0.00 1 830 . 111 PHE N N 119.41 0.00 1 831 . 112 ASP H H 8.00 0.00 1 832 . 112 ASP HA H 4.45 0.00 1 833 . 112 ASP HB2 H 2.75 0.00 1 834 . 112 ASP HB3 H 2.90 0.00 1 835 . 112 ASP CA C 57.77 0.00 1 836 . 112 ASP CB C 41.25 0.00 1 837 . 112 ASP N N 118.84 0.00 1 838 . 113 PHE H H 7.99 0.00 1 839 . 113 PHE HA H 4.03 0.00 1 840 . 113 PHE HB3 H 3.28 0.00 1 841 . 113 PHE HD1 H 7.09 0.00 3 842 . 113 PHE HE1 H 7.38 0.00 3 843 . 113 PHE CA C 61.63 0.00 1 844 . 113 PHE CB C 38.77 0.00 1 845 . 113 PHE N N 119.88 0.00 1 846 . 114 VAL H H 8.11 0.00 1 847 . 114 VAL HA H 3.39 0.00 1 848 . 114 VAL HB H 1.96 0.00 1 849 . 114 VAL HG1 H 1.00 0.00 1 850 . 114 VAL HG2 H 0.79 0.00 1 851 . 114 VAL CA C 66.86 0.00 1 852 . 114 VAL CB C 31.06 0.00 1 853 . 114 VAL CG1 C 19.22 0.00 1 854 . 114 VAL CG2 C 23.63 0.00 1 855 . 114 VAL N N 117.58 0.00 1 856 . 120 VAL H H 7.94 0.00 1 857 . 120 VAL HA H 3.70 0.00 1 858 . 120 VAL CA C 57.77 0.00 1 859 . 120 VAL N N 121.60 0.00 1 860 . 121 ILE H H 8.07 0.00 1 861 . 121 ILE HA H 4.36 0.00 1 862 . 121 ILE HB H 2.05 0.00 1 863 . 121 ILE HD1 H 0.91 0.00 1 864 . 121 ILE CA C 58.87 0.00 1 865 . 121 ILE N N 123.01 0.00 1 866 . 131 LEU H H 8.71 0.00 1 867 . 131 LEU HA H 4.70 0.00 1 868 . 131 LEU N N 122.95 0.00 1 869 . 132 LEU H H 8.32 0.00 1 870 . 132 LEU HA H 4.25 0.00 1 871 . 132 LEU HB3 H 1.86 0.00 1 872 . 132 LEU HG H 1.75 0.00 1 873 . 132 LEU HD1 H 0.98 0.00 1 874 . 132 LEU CA C 58.05 0.00 1 875 . 132 LEU CB C 40.97 0.00 1 876 . 132 LEU CG C 26.38 0.00 1 877 . 132 LEU CD1 C 24.17 0.00 1 878 . 132 LEU N N 122.17 0.00 1 879 . 133 GLN H H 7.89 0.00 1 880 . 133 GLN HA H 4.28 0.00 1 881 . 133 GLN HB3 H 1.84 0.00 1 882 . 133 GLN HG2 H 2.36 0.00 1 883 . 133 GLN HG3 H 2.59 0.00 1 884 . 133 GLN CA C 58.60 0.00 1 885 . 133 GLN CG C 33.81 0.00 1 886 . 133 GLN N N 119.46 0.00 1 887 . 134 PHE H H 8.34 0.00 1 888 . 134 PHE HA H 4.68 0.00 1 889 . 134 PHE HB3 H 3.62 0.00 1 890 . 134 PHE HD1 H 7.42 0.00 3 891 . 134 PHE HE1 H 7.53 0.00 3 892 . 134 PHE CA C 59.97 0.00 1 893 . 134 PHE CB C 40.15 0.00 1 894 . 134 PHE N N 123.01 0.00 1 895 . 135 GLU H H 8.45 0.00 1 896 . 135 GLU HA H 3.66 0.00 1 897 . 135 GLU HG3 H 2.54 0.00 1 898 . 135 GLU CA C 59.97 0.00 1 899 . 135 GLU N N 120.30 0.00 1 900 . 136 THR H H 7.43 0.00 1 901 . 136 THR HA H 4.06 0.00 1 902 . 136 THR HB H 4.34 0.00 1 903 . 136 THR HG2 H 1.37 0.00 1 904 . 136 THR CA C 64.66 0.00 1 905 . 136 THR CB C 68.51 0.00 1 906 . 136 THR CG2 C 21.15 0.00 1 907 . 136 THR N N 110.50 0.00 1 908 . 137 GLN H H 7.53 0.00 1 909 . 137 GLN HA H 4.14 0.00 1 910 . 137 GLN HB3 H 2.26 0.00 1 911 . 137 GLN HG3 H 2.51 0.00 1 912 . 137 GLN CA C 57.50 0.00 1 913 . 137 GLN CB C 28.86 0.00 1 914 . 137 GLN N N 120.01 0.00 1 915 . 138 VAL H H 7.87 0.00 1 916 . 138 VAL HA H 3.80 0.00 1 917 . 138 VAL HB H 1.88 0.00 1 918 . 138 VAL HG1 H 0.53 0.00 1 919 . 138 VAL HG2 H 0.38 0.00 1 920 . 138 VAL CA C 63.83 0.00 1 921 . 138 VAL CB C 32.17 0.00 1 922 . 138 VAL CG1 C 21.19 0.00 1 923 . 138 VAL CG2 C 19.86 0.00 1 924 . 138 VAL N N 116.54 0.00 1 925 . 139 LEU H H 7.77 0.00 1 926 . 139 LEU HA H 4.30 0.00 1 927 . 139 LEU HB2 H 1.46 0.00 1 928 . 139 LEU HB3 H 1.74 0.00 1 929 . 139 LEU HG H 1.07 0.00 1 930 . 139 LEU HD1 H 0.77 0.00 1 931 . 139 LEU HD2 H 0.60 0.00 1 932 . 139 LEU CA C 54.74 0.00 1 933 . 139 LEU CB C 40.97 0.00 1 934 . 139 LEU CG C 21.97 0.00 1 935 . 139 LEU CD1 C 25.28 0.00 1 936 . 139 LEU CD2 C 21.63 0.00 1 937 . 139 LEU N N 117.80 0.00 1 938 . 140 CYS H H 7.64 0.00 1 939 . 140 CYS HA H 4.45 0.00 1 940 . 140 CYS HB3 H 2.96 0.00 1 941 . 140 CYS CA C 58.87 0.00 1 942 . 140 CYS CB C 27.48 0.00 1 943 . 140 CYS N N 117.31 0.00 1 944 . 141 HIS H H 7.79 0.00 1 945 . 141 HIS HA H 4.48 0.00 1 946 . 141 HIS HB2 H 3.04 0.00 1 947 . 141 HIS HB3 H 3.25 0.00 1 948 . 141 HIS HD2 H 7.14 0.00 1 949 . 141 HIS CA C 56.95 0.00 1 950 . 141 HIS CB C 30.51 0.00 1 951 . 141 HIS N N 125.72 0.00 1 stop_ save_