data_5591 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence specific assignment of part of the myosin binding site of myosin binding protein C ; _BMRB_accession_number 5591 _BMRB_flat_file_name bmr5591.str _Entry_type original _Submission_date 2002-11-12 _Accession_date 2002-11-18 _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 Ababou Abdessamad . . 2 Gautel Mathias . . 3 Pfuhl Mark . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 437 "13C chemical shifts" 368 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-05-19 original author . stop_ _Original_release_date 2003-05-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Sequence specific assignment of part of the myosin binding site of myosin binding protein C ; _Citation_status 'in preparation' _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 Ababou Abdessamad . . 2 Gautel Mathias . . 3 Pfuhl Mark . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_system_cC2 _Saveframe_category molecular_system _Mol_system_name 'cC2 domain' _Abbreviation_common cC2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cC2 domain' $cC2_domain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'muscle assembly and regulation' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cC2_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cC2 _Abbreviation_common cC2 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; MHHHHHHSSMDEKKSTAFQK KLEPAYQVSKGHKIRLTVEL ADHDAEVKWLKNGQEIQMSG SKYIFESIGAKRTLTISQCS LADDAAYQCVVGGEKCSTEL FVKE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 198 MET 2 199 HIS 3 200 HIS 4 201 HIS 5 202 HIS 6 203 HIS 7 204 HIS 8 205 SER 9 206 SER 10 207 MET 11 208 ASP 12 209 GLU 13 210 LYS 14 211 LYS 15 212 SER 16 213 THR 17 214 ALA 18 215 PHE 19 216 GLN 20 217 LYS 21 218 LYS 22 219 LEU 23 220 GLU 24 221 PRO 25 222 ALA 26 223 TYR 27 224 GLN 28 225 VAL 29 226 SER 30 227 LYS 31 228 GLY 32 229 HIS 33 230 LYS 34 231 ILE 35 232 ARG 36 233 LEU 37 234 THR 38 235 VAL 39 236 GLU 40 237 LEU 41 238 ALA 42 239 ASP 43 240 HIS 44 241 ASP 45 242 ALA 46 243 GLU 47 244 VAL 48 245 LYS 49 246 TRP 50 247 LEU 51 248 LYS 52 249 ASN 53 250 GLY 54 251 GLN 55 252 GLU 56 253 ILE 57 254 GLN 58 255 MET 59 256 SER 60 257 GLY 61 258 SER 62 259 LYS 63 260 TYR 64 261 ILE 65 262 PHE 66 263 GLU 67 264 SER 68 265 ILE 69 266 GLY 70 267 ALA 71 268 LYS 72 269 ARG 73 270 THR 74 271 LEU 75 272 THR 76 273 ILE 77 274 SER 78 275 GLN 79 276 CYS 80 277 SER 81 278 LEU 82 279 ALA 83 280 ASP 84 281 ASP 85 282 ALA 86 283 ALA 87 284 TYR 88 285 GLN 89 286 CYS 90 287 VAL 91 288 VAL 92 289 GLY 93 290 GLY 94 291 GLU 95 292 LYS 96 293 CYS 97 294 SER 98 295 THR 99 296 GLU 100 297 LEU 101 298 PHE 102 299 VAL 103 300 LYS 104 301 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 1PD6 "The Nmr Structure Of Domain C2 Of Human Cardiac Myosin Binding Protein C" 100.00 104 100.00 100.00 1.07e-69 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organ _Tissue _Fraction _Plasmid _Gene_mnemonic $cC2_domain Human 9606 Eukaryota Metazoa Homo sapiens heart muscle sarcomere pET-8a MYBPC3 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 $cC2_domain '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 _Isotopic_labeling $cC2_domain 0.75 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label . save_ save_2D_1H-CO_HCCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-CO HCCO' _Sample_label . save_ save_2D_1H-CO_HCCO-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-CO HCCO-TOCSY' _Sample_label . save_ save_3D_1H-1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _Sample_label . save_ save_3D_1H-1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N TOCSY' _Sample_label . save_ save_3D_13C-1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-1H-1H NOESY' _Sample_label . save_ save_3D_1H-13C-1H_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-1H HCCH-TOCSY' _Sample_label . save_ save_3D_1H-13C-1H_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-1H HCCH-COSY' _Sample_label . save_ save_3D_CBCANH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label . save_ save_3D_CBCA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_3D_HBHACBCANH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHACBCANH' _Sample_label . save_ save_3D_HBHACBCA(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHACBCA(CO)NH' _Sample_label . save_ save_3D_HNCO_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label . save_ save_3D_13C-1H-1H_TOCSY_Aromatics_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-1H-1H TOCSY Aromatics' _Sample_label . save_ save_3D_13C-1H-1H_NOESY_Aromatics_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-1H-1H NOESY Aromatics' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-CO HCCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-CO HCCO-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-1H HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-1H HCCH-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHACBCANH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHACBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-1H-1H TOCSY Aromatics' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-1H-1H NOESY Aromatics' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_set_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 0.02 M pH* 7.3 0.1 n/a temperature 298.0 0.2 K 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 DSS C 13 'methyl protons' ppm 0.0 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 external 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_chemical_shift _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_set_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'cC2 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 1 207 10 MET C C 177.675 0.050 1 2 208 11 ASP N N 122.356 0.050 1 3 208 11 ASP H H 8.309 0.005 1 4 208 11 ASP CA C 54.755 0.050 1 5 208 11 ASP HA H 4.602 0.005 1 6 208 11 ASP C C 176.728 0.050 1 7 208 11 ASP CB C 41.460 0.050 1 8 208 11 ASP HB2 H 2.713 0.005 2 9 208 11 ASP HB3 H 2.586 0.005 2 10 209 12 GLU N N 121.453 0.050 1 11 209 12 GLU H H 8.239 0.005 1 12 209 12 GLU CA C 57.058 0.050 1 13 209 12 GLU HA H 4.217 0.005 1 14 209 12 GLU C C 176.617 0.050 1 15 209 12 GLU CB C 30.330 0.050 1 16 209 12 GLU HB2 H 2.047 0.005 2 17 209 12 GLU HB3 H 1.948 0.005 2 18 209 12 GLU CG C 37.118 0.050 1 19 209 12 GLU HG2 H 2.266 0.005 2 20 209 12 GLU HG3 H 2.231 0.005 2 21 209 12 GLU CD C 180.969 0.050 1 22 210 13 LYS N N 122.545 0.050 1 23 210 13 LYS H H 8.301 0.005 1 24 210 13 LYS CA C 56.543 0.050 1 25 210 13 LYS HA H 4.285 0.005 1 26 210 13 LYS C C 176.631 0.050 1 27 210 13 LYS CB C 32.918 0.050 1 28 211 14 LYS N N 122.953 0.050 1 29 211 14 LYS H H 8.273 0.005 1 30 211 14 LYS CA C 56.372 0.050 1 31 211 14 LYS HA H 4.340 0.005 1 32 211 14 LYS C C 176.599 0.050 1 33 211 14 LYS CB C 33.177 0.050 1 34 211 14 LYS HB2 H 1.827 0.005 2 35 211 14 LYS HB3 H 1.746 0.005 2 36 211 14 LYS CE C 42.674 0.050 1 37 211 14 LYS HG2 H 1.408 0.005 1 38 211 14 LYS HD2 H 1.649 0.005 1 39 211 14 LYS HE2 H 2.983 0.005 1 40 212 15 SER N N 117.903 0.050 1 41 212 15 SER H H 8.422 0.005 1 42 212 15 SER CA C 58.254 0.050 1 43 212 15 SER HA H 4.545 0.005 1 44 212 15 SER C C 177.641 0.050 1 45 212 15 SER CB C 64.206 0.050 1 46 212 15 SER HB2 H 3.890 0.005 1 47 213 16 THR N N 117.346 0.050 1 48 213 16 THR H H 8.335 0.005 1 49 213 16 THR CA C 61.121 0.050 1 50 213 16 THR HA H 4.666 0.005 1 51 213 16 THR C C 177.919 0.050 1 52 213 16 THR CB C 69.690 0.050 1 53 213 16 THR HB H 4.332 0.005 1 54 213 16 THR CG2 C 20.846 0.050 1 55 213 16 THR HG2 H 1.170 0.005 1 56 214 17 ALA N N 126.686 0.050 1 57 214 17 ALA H H 9.198 0.005 1 58 214 17 ALA CA C 53.435 0.050 1 59 214 17 ALA HA H 4.086 0.005 1 60 214 17 ALA C C 175.637 0.050 1 61 214 17 ALA CB C 19.976 0.050 1 62 214 17 ALA HB H 0.874 0.005 1 63 215 18 PHE N N 116.216 0.050 1 64 215 18 PHE H H 8.363 0.005 1 65 215 18 PHE CA C 57.871 0.050 1 66 215 18 PHE HA H 4.694 0.005 1 67 215 18 PHE C C 177.144 0.050 1 68 215 18 PHE CB C 40.684 0.050 1 69 215 18 PHE HB2 H 2.806 0.005 2 70 215 18 PHE HB3 H 2.584 0.005 2 71 215 18 PHE CD1 C 132.132 0.050 1 72 215 18 PHE HD1 H 7.347 0.005 2 73 215 18 PHE CD2 C 132.135 0.050 1 74 215 18 PHE HD2 H 7.296 0.005 2 75 216 19 GLN N N 125.201 0.050 1 76 216 19 GLN H H 8.692 0.005 1 77 216 19 GLN CA C 57.723 0.050 1 78 216 19 GLN HA H 4.308 0.005 1 79 216 19 GLN C C 176.632 0.050 1 80 216 19 GLN CB C 29.840 0.050 1 81 216 19 GLN HB2 H 1.734 0.005 2 82 216 19 GLN HB3 H 1.647 0.005 2 83 216 19 GLN CG C 34.213 0.050 1 84 216 19 GLN CD C 175.158 0.050 1 85 216 19 GLN NE2 N 112.194 0.050 1 86 216 19 GLN HE21 H 7.593 0.005 1 87 216 19 GLN HE22 H 6.846 0.005 1 88 216 19 GLN HG2 H 2.204 0.005 1 89 217 20 LYS N N 118.677 0.050 1 90 217 20 LYS H H 8.250 0.005 1 91 217 20 LYS CA C 56.912 0.050 1 92 217 20 LYS HA H 4.545 0.005 1 93 217 20 LYS C C 177.049 0.050 1 94 217 20 LYS CB C 36.024 0.050 1 95 217 20 LYS CG C 25.090 0.050 1 96 217 20 LYS CD C 29.727 0.050 1 97 217 20 LYS CE C 42.506 0.050 1 98 217 20 LYS HB2 H 1.709 0.005 1 99 217 20 LYS HG2 H 1.495 0.005 1 100 217 20 LYS HD2 H 1.511 0.005 1 101 217 20 LYS HE2 H 3.007 0.005 1 102 218 21 LYS N N 124.118 0.050 1 103 218 21 LYS H H 8.662 0.005 1 104 218 21 LYS CA C 55.775 0.050 1 105 218 21 LYS HA H 4.088 0.005 1 106 218 21 LYS C C 176.885 0.050 1 107 218 21 LYS CB C 34.989 0.050 1 108 218 21 LYS CG C 26.093 0.050 1 109 218 21 LYS CD C 30.320 0.050 1 110 218 21 LYS CE C 42.706 0.050 1 111 218 21 LYS HB2 H 1.691 0.005 1 112 218 21 LYS HG2 H 0.866 0.005 1 113 218 21 LYS HE2 H 3.026 0.005 1 114 219 22 LEU H H 6.341 0.005 1 115 219 22 LEU CA C 55.754 0.050 1 116 219 22 LEU HA H 4.382 0.005 1 117 219 22 LEU C C 175.565 0.050 1 118 219 22 LEU CB C 43.531 0.050 1 119 219 22 LEU HB2 H 1.864 0.005 2 120 219 22 LEU HB3 H 1.435 0.005 2 121 220 23 GLU N N 121.843 0.050 1 122 220 23 GLU H H 8.346 0.005 1 123 220 23 GLU CA C 55.864 0.050 1 124 220 23 GLU HA H 4.393 0.005 1 125 220 23 GLU CB C 28.259 0.050 1 126 220 23 GLU HB2 H 1.948 0.005 2 127 220 23 GLU CG C 36.383 0.050 1 128 220 23 GLU CD C 180.475 0.050 1 129 220 23 GLU HB3 H 1.957 0.005 1 130 220 23 GLU HG2 H 2.381 0.005 1 131 221 24 PRO CA C 65.119 0.050 1 132 221 24 PRO HA H 4.441 0.005 1 133 221 24 PRO C C 176.873 0.050 1 134 221 24 PRO CB C 31.883 0.050 1 135 221 24 PRO HB2 H 1.962 0.005 2 136 221 24 PRO HB3 H 2.388 0.005 2 137 221 24 PRO CG C 32.317 0.050 1 138 221 24 PRO CD C 50.290 0.050 1 139 221 24 PRO HD2 H 3.819 0.005 2 140 221 24 PRO HD3 H 3.754 0.005 2 141 221 24 PRO HG2 H 2.391 0.005 1 142 222 25 ALA N N 116.420 0.050 1 143 222 25 ALA H H 6.967 0.005 1 144 222 25 ALA CA C 51.729 0.050 1 145 222 25 ALA HA H 5.353 0.005 1 146 222 25 ALA C C 177.049 0.050 1 147 222 25 ALA CB C 22.564 0.050 1 148 222 25 ALA HB H 1.445 0.005 1 149 223 26 TYR N N 118.448 0.050 1 150 223 26 TYR H H 8.904 0.005 1 151 223 26 TYR CA C 57.492 0.050 1 152 223 26 TYR HA H 4.648 0.005 1 153 223 26 TYR C C 177.878 0.050 1 154 223 26 TYR CB C 43.531 0.050 1 155 223 26 TYR HB2 H 2.787 0.005 2 156 223 26 TYR HB3 H 2.504 0.005 2 157 223 26 TYR CD1 C 134.147 0.050 1 158 223 26 TYR HD1 H 7.239 0.005 1 159 223 26 TYR CE1 C 118.933 0.050 1 160 223 26 TYR HE1 H 6.912 0.005 1 161 224 27 GLN N N 119.643 0.050 1 162 224 27 GLN H H 8.629 0.005 1 163 224 27 GLN CA C 54.460 0.050 1 164 224 27 GLN HA H 5.733 0.005 1 165 224 27 GLN C C 177.884 0.050 1 166 224 27 GLN CB C 32.145 0.050 1 167 224 27 GLN CG C 34.570 0.050 1 168 224 27 GLN CD C 174.781 0.050 1 169 224 27 GLN NE2 N 111.567 0.050 1 170 224 27 GLN HE21 H 7.364 0.005 1 171 224 27 GLN HE22 H 6.725 0.005 1 172 224 27 GLN HB2 H 2.022 0.005 1 173 224 27 GLN HG2 H 2.309 0.005 1 174 225 28 VAL N N 122.264 0.050 1 175 225 28 VAL H H 8.669 0.005 1 176 225 28 VAL CA C 59.487 0.050 1 177 225 28 VAL HA H 4.544 0.005 1 178 225 28 VAL C C 178.726 0.050 1 179 225 28 VAL CB C 36.312 0.050 1 180 225 28 VAL HB H 1.843 0.005 1 181 225 28 VAL CG1 C 21.867 0.050 2 182 225 28 VAL HG1 H 1.072 0.005 2 183 225 28 VAL CG2 C 21.050 0.050 2 184 225 28 VAL HG2 H 0.860 0.005 2 185 226 29 SER N N 123.240 0.050 1 186 226 29 SER H H 8.380 0.005 1 187 226 29 SER CA C 59.123 0.050 1 188 226 29 SER HA H 4.734 0.005 1 189 226 29 SER C C 177.814 0.050 1 190 226 29 SER CB C 63.980 0.050 1 191 226 29 SER HB2 H 3.661 0.005 2 192 226 29 SER HB3 H 3.090 0.005 2 193 227 30 LYS N N 123.830 0.050 1 194 227 30 LYS H H 8.345 0.005 1 195 227 30 LYS CA C 58.316 0.050 1 196 227 30 LYS HA H 3.691 0.005 1 197 227 30 LYS C C 176.107 0.050 1 198 227 30 LYS CB C 32.918 0.050 1 199 227 30 LYS HB2 H 1.765 0.005 2 200 227 30 LYS HB3 H 1.661 0.005 2 201 227 30 LYS CE C 42.671 0.050 1 202 227 30 LYS HE2 H 2.973 0.005 1 203 228 31 GLY N N 114.201 0.050 1 204 228 31 GLY H H 9.937 0.005 1 205 228 31 GLY CA C 45.333 0.050 1 206 228 31 GLY HA2 H 4.330 0.005 1 207 228 31 GLY HA3 H 3.340 0.005 1 208 228 31 GLY C C 177.608 0.050 1 209 229 32 HIS N N 121.368 0.050 1 210 229 32 HIS H H 8.030 0.005 1 211 229 32 HIS CA C 55.964 0.050 1 212 229 32 HIS HA H 4.738 0.005 1 213 229 32 HIS C C 178.373 0.050 1 214 229 32 HIS CB C 31.883 0.050 1 215 229 32 HIS HB2 H 3.359 0.005 1 216 230 33 LYS N N 117.873 0.050 1 217 230 33 LYS H H 8.240 0.005 1 218 230 33 LYS CA C 54.442 0.050 1 219 230 33 LYS HA H 5.415 0.005 1 220 230 33 LYS C C 177.289 0.050 1 221 230 33 LYS CB C 35.507 0.050 1 222 230 33 LYS HB2 H 1.650 0.005 1 223 231 34 ILE N N 120.179 0.050 1 224 231 34 ILE H H 8.420 0.005 1 225 231 34 ILE CA C 57.353 0.050 1 226 231 34 ILE HA H 4.673 0.005 1 227 231 34 ILE C C 179.451 0.050 1 228 231 34 ILE CB C 42.496 0.050 1 229 231 34 ILE HB H 1.493 0.005 1 230 231 34 ILE CG1 C 29.387 0.050 1 231 231 34 ILE HG12 H 1.172 0.005 2 232 231 34 ILE HG13 H 0.881 0.005 2 233 231 34 ILE CG2 C 18.286 0.050 1 234 231 34 ILE HG2 H 0.610 0.005 1 235 231 34 ILE CD1 C 15.372 0.050 1 236 231 34 ILE HD1 H 0.987 0.005 1 237 232 35 ARG N N 125.114 0.050 1 238 232 35 ARG H H 7.566 0.005 1 239 232 35 ARG CA C 54.902 0.050 1 240 232 35 ARG HA H 4.689 0.005 1 241 232 35 ARG C C 177.658 0.050 1 242 232 35 ARG CB C 32.400 0.050 1 243 232 35 ARG HB2 H 1.516 0.005 2 244 232 35 ARG HB3 H 1.392 0.005 2 245 233 36 LEU N N 128.249 0.050 1 246 233 36 LEU H H 8.959 0.005 1 247 233 36 LEU CA C 54.609 0.050 1 248 233 36 LEU HA H 4.026 0.005 1 249 233 36 LEU C C 177.519 0.050 1 250 233 36 LEU CB C 42.237 0.050 1 251 233 36 LEU HB2 H 1.422 0.005 2 252 233 36 LEU HB3 H 1.131 0.005 2 253 233 36 LEU CG C 27.874 0.050 1 254 233 36 LEU HG H 0.842 0.005 1 255 233 36 LEU CD1 C 25.057 0.050 2 256 233 36 LEU HD1 H 0.058 0.005 2 257 233 36 LEU CD2 C 23.957 0.050 2 258 233 36 LEU HD2 H -0.126 0.005 2 259 234 37 THR N N 118.154 0.050 1 260 234 37 THR H H 7.661 0.005 1 261 234 37 THR CA C 62.154 0.050 1 262 234 37 THR HA H 5.586 0.005 1 263 234 37 THR C C 177.870 0.050 1 264 234 37 THR CB C 72.004 0.050 1 265 234 37 THR HB H 3.824 0.005 1 266 234 37 THR CG2 C 22.948 0.050 1 267 234 37 THR HG2 H 1.137 0.005 1 268 235 38 VAL N N 117.132 0.050 1 269 235 38 VAL H H 8.981 0.005 1 270 235 38 VAL CA C 59.491 0.050 1 271 235 38 VAL HA H 4.641 0.005 1 272 235 38 VAL C C 177.646 0.050 1 273 235 38 VAL CB C 35.765 0.050 1 274 235 38 VAL HB H 2.434 0.005 1 275 235 38 VAL CG1 C 20.147 0.050 2 276 235 38 VAL HG1 H 0.952 0.005 2 277 235 38 VAL CG2 C 23.201 0.050 2 278 235 38 VAL HG2 H 0.816 0.005 2 279 236 39 GLU N N 118.246 0.050 1 280 236 39 GLU H H 8.740 0.005 1 281 236 39 GLU CA C 55.117 0.050 1 282 236 39 GLU HA H 5.148 0.005 1 283 236 39 GLU C C 176.627 0.050 1 284 236 39 GLU CB C 32.918 0.050 1 285 236 39 GLU HB2 H 1.891 0.005 2 286 236 39 GLU HB3 H 1.789 0.005 2 287 236 39 GLU CG C 37.019 0.050 1 288 236 39 GLU CD C 178.676 0.050 1 289 236 39 GLU HG2 H 2.059 0.005 1 290 237 40 LEU N N 127.521 0.050 1 291 237 40 LEU H H 9.400 0.005 1 292 237 40 LEU CA C 54.506 0.050 1 293 237 40 LEU HA H 4.635 0.005 1 294 237 40 LEU C C 176.729 0.050 1 295 237 40 LEU CB C 43.272 0.050 1 296 237 40 LEU HB2 H 1.718 0.005 2 297 237 40 LEU HB3 H 1.604 0.005 2 298 237 40 LEU CG C 27.644 0.050 1 299 237 40 LEU HG H 1.562 0.005 1 300 237 40 LEU CD1 C 26.724 0.050 2 301 237 40 LEU HD1 H 0.700 0.005 2 302 237 40 LEU CD2 C 23.582 0.050 2 303 237 40 LEU HD2 H 0.514 0.005 2 304 238 41 ALA N N 121.920 0.050 1 305 238 41 ALA H H 7.823 0.005 1 306 238 41 ALA CA C 54.344 0.050 1 307 238 41 ALA HA H 4.119 0.005 1 308 238 41 ALA C C 176.207 0.050 1 309 238 41 ALA CB C 19.199 0.050 1 310 238 41 ALA HB H 1.267 0.005 1 311 239 42 ASP N N 117.964 0.050 1 312 239 42 ASP H H 8.331 0.005 1 313 239 42 ASP CA C 52.452 0.050 1 314 239 42 ASP HA H 4.704 0.005 1 315 239 42 ASP C C 176.876 0.050 1 316 239 42 ASP CB C 41.201 0.050 1 317 239 42 ASP HB2 H 2.767 0.005 2 318 239 42 ASP HB3 H 2.384 0.005 2 319 240 43 HIS N N 120.834 0.050 1 320 240 43 HIS H H 8.398 0.005 1 321 240 43 HIS CA C 58.763 0.050 1 322 240 43 HIS HA H 3.979 0.005 1 323 240 43 HIS C C 177.081 0.050 1 324 240 43 HIS CB C 30.330 0.050 1 325 240 43 HIS HB2 H 3.043 0.005 1 326 241 44 ASP N N 117.156 0.050 1 327 241 44 ASP H H 8.174 0.005 1 328 241 44 ASP CA C 53.908 0.050 1 329 241 44 ASP HA H 4.727 0.005 1 330 241 44 ASP C C 176.623 0.050 1 331 241 44 ASP CB C 41.719 0.050 1 332 241 44 ASP HB2 H 2.695 0.005 2 333 241 44 ASP HB3 H 2.446 0.005 2 334 242 45 ALA N N 124.103 0.050 1 335 242 45 ALA H H 7.229 0.005 1 336 242 45 ALA CA C 53.411 0.050 1 337 242 45 ALA HA H 4.093 0.005 1 338 242 45 ALA C C 176.531 0.050 1 339 242 45 ALA HB H 1.317 0.005 1 340 243 46 GLU N N 120.202 0.050 1 341 243 46 GLU H H 8.255 0.005 1 342 243 46 GLU CA C 55.278 0.050 1 343 243 46 GLU HA H 4.502 0.005 1 344 243 46 GLU C C 176.873 0.050 1 345 243 46 GLU CB C 31.624 0.050 1 346 243 46 GLU HB2 H 1.974 0.005 2 347 243 46 GLU HB3 H 1.836 0.005 2 348 243 46 GLU CG C 36.997 0.050 1 349 243 46 GLU HG2 H 2.286 0.005 2 350 243 46 GLU HG3 H 2.140 0.005 2 351 243 46 GLU CD C 181.286 0.050 1 352 244 47 VAL N N 115.409 0.050 1 353 244 47 VAL H H 8.241 0.005 1 354 244 47 VAL CA C 58.540 0.050 1 355 244 47 VAL HA H 4.941 0.005 1 356 244 47 VAL C C 177.235 0.050 1 357 244 47 VAL CB C 34.471 0.050 1 358 244 47 VAL HB H 1.667 0.005 1 359 244 47 VAL CG1 C 23.692 0.050 2 360 244 47 VAL HG1 H 0.556 0.005 2 361 244 47 VAL CG2 C 19.821 0.050 2 362 244 47 VAL HG2 H 0.360 0.005 2 363 245 48 LYS N N 121.522 0.050 1 364 245 48 LYS H H 8.271 0.005 1 365 245 48 LYS CA C 55.020 0.050 1 366 245 48 LYS HA H 4.566 0.005 1 367 245 48 LYS C C 177.933 0.050 1 368 245 48 LYS CB C 36.290 0.050 1 369 245 48 LYS HB2 H 1.533 0.005 1 370 245 48 LYS HG2 H 1.332 0.005 1 371 246 49 TRP N N 122.631 0.050 1 372 246 49 TRP H H 8.661 0.005 1 373 246 49 TRP CA C 55.753 0.050 1 374 246 49 TRP HA H 5.478 0.005 1 375 246 49 TRP C C 177.173 0.050 1 376 246 49 TRP CB C 32.400 0.050 1 377 246 49 TRP HB2 H 3.086 0.005 2 378 246 49 TRP HB3 H 2.916 0.005 2 379 246 49 TRP CD1 C 127.869 0.050 1 380 246 49 TRP HD1 H 6.822 0.005 2 381 246 49 TRP NE1 N 130.140 0.050 1 382 246 49 TRP HE1 H 10.414 0.005 1 383 246 49 TRP CZ2 C 114.460 0.050 1 384 246 49 TRP HZ2 H 7.023 0.005 1 385 247 50 LEU N N 121.440 0.050 1 386 247 50 LEU H H 9.510 0.005 1 387 247 50 LEU CA C 53.175 0.050 1 388 247 50 LEU HA H 5.063 0.005 1 389 247 50 LEU C C 177.143 0.050 1 390 247 50 LEU CB C 44.566 0.050 1 391 247 50 LEU HB2 H 2.036 0.005 2 392 247 50 LEU HB3 H 0.957 0.005 2 393 247 50 LEU CG C 28.135 0.050 1 394 247 50 LEU HG H 1.362 0.005 1 395 247 50 LEU CD1 C 25.743 0.050 2 396 247 50 LEU HD1 H 0.675 0.005 2 397 247 50 LEU CD2 C 23.853 0.050 2 398 247 50 LEU HD2 H 0.576 0.005 2 399 248 51 LYS N N 120.443 0.050 1 400 248 51 LYS H H 8.876 0.005 1 401 248 51 LYS CA C 54.391 0.050 1 402 248 51 LYS HA H 4.472 0.005 1 403 248 51 LYS C C 176.406 0.050 1 404 248 51 LYS CB C 35.248 0.050 1 405 248 51 LYS HB2 H 1.752 0.005 2 406 248 51 LYS HB3 H 1.351 0.005 2 407 249 52 ASN N N 128.727 0.050 1 408 249 52 ASN H H 9.826 0.005 1 409 249 52 ASN CA C 54.335 0.050 1 410 249 52 ASN HA H 4.431 0.005 1 411 249 52 ASN C C 177.019 0.050 1 412 249 52 ASN CB C 37.577 0.050 1 413 249 52 ASN HB2 H 3.060 0.005 2 414 249 52 ASN HB3 H 2.806 0.005 2 415 249 52 ASN CG C 176.068 0.050 1 416 249 52 ASN ND2 N 114.648 0.050 1 417 249 52 ASN HD21 H 7.756 0.005 1 418 249 52 ASN HD22 H 7.360 0.005 1 419 250 53 GLY N N 128.497 0.050 1 420 250 53 GLY H H 8.591 0.005 1 421 250 53 GLY CA C 46.119 0.050 1 422 250 53 GLY HA2 H 4.095 0.005 1 423 250 53 GLY HA3 H 3.390 0.005 1 424 250 53 GLY C C 178.182 0.050 1 425 251 54 GLN N N 120.544 0.050 1 426 251 54 GLN H H 7.914 0.005 1 427 251 54 GLN CA C 53.928 0.050 1 428 251 54 GLN HA H 4.663 0.005 1 429 251 54 GLN C C 177.246 0.050 1 430 251 54 GLN CB C 31.106 0.050 1 431 251 54 GLN HB2 H 2.152 0.005 2 432 251 54 GLN HB3 H 2.031 0.005 2 433 251 54 GLN CG C 34.041 0.050 1 434 251 54 GLN CD C 174.640 0.050 1 435 251 54 GLN NE2 N 112.866 0.050 1 436 251 54 GLN HE21 H 7.564 0.005 1 437 251 54 GLN HE22 H 6.880 0.005 1 438 251 54 GLN HG2 H 2.362 0.005 1 439 252 55 GLU N N 126.117 0.050 1 440 252 55 GLU H H 8.966 0.005 1 441 252 55 GLU CA C 58.312 0.050 1 442 252 55 GLU HA H 4.224 0.005 1 443 252 55 GLU C C 176.544 0.050 1 444 252 55 GLU CB C 30.071 0.050 1 445 252 55 GLU CG C 37.029 0.050 1 446 252 55 GLU HG2 H 2.298 0.005 2 447 252 55 GLU HG3 H 2.198 0.005 2 448 252 55 GLU CD C 180.011 0.050 1 449 252 55 GLU HB2 H 1.904 0.005 1 450 253 56 ILE N N 127.012 0.050 1 451 253 56 ILE H H 8.653 0.005 1 452 253 56 ILE CA C 62.374 0.050 1 453 253 56 ILE HA H 3.897 0.005 1 454 253 56 ILE C C 177.186 0.050 1 455 253 56 ILE CB C 39.130 0.050 1 456 253 56 ILE HB H 1.583 0.005 1 457 253 56 ILE CG1 C 28.992 0.050 1 458 253 56 ILE CG2 C 17.478 0.050 1 459 253 56 ILE HG2 H 0.177 0.005 1 460 253 56 ILE CD1 C 14.519 0.050 1 461 253 56 ILE HD1 H 0.622 0.005 1 462 253 56 ILE HG12 H 0.174 0.005 1 463 254 57 GLN N N 125.809 0.050 1 464 254 57 GLN H H 8.317 0.005 1 465 254 57 GLN CA C 54.221 0.050 1 466 254 57 GLN HA H 4.594 0.005 1 467 254 57 GLN C C 177.092 0.050 1 468 254 57 GLN HB2 H 2.170 0.005 2 469 254 57 GLN HB3 H 1.948 0.005 2 470 254 57 GLN CG C 34.182 0.050 1 471 254 57 GLN CD C 174.634 0.050 1 472 254 57 GLN NE2 N 112.671 0.050 1 473 254 57 GLN HE21 H 7.465 0.005 1 474 254 57 GLN HE22 H 6.867 0.005 1 475 254 57 GLN HG2 H 2.393 0.005 1 476 255 58 MET N N 121.010 0.050 1 477 255 58 MET H H 8.608 0.005 1 478 255 58 MET CA C 56.968 0.050 1 479 255 58 MET HA H 4.281 0.005 1 480 255 58 MET C C 176.614 0.050 1 481 255 58 MET CB C 32.659 0.050 1 482 256 59 SER N N 118.070 0.050 1 483 256 59 SER H H 8.610 0.005 1 484 256 59 SER CA C 57.152 0.050 1 485 256 59 SER HA H 4.586 0.005 1 486 256 59 SER CB C 63.721 0.050 1 487 256 59 SER HB2 H 3.851 0.005 1 488 257 60 GLY N N 115.493 0.050 1 489 257 60 GLY H H 8.970 0.005 1 490 257 60 GLY CA C 46.999 0.050 1 491 258 61 SER C C 177.817 0.050 1 492 259 62 LYS N N 123.912 0.050 1 493 259 62 LYS H H 7.855 0.005 1 494 259 62 LYS CA C 58.358 0.050 1 495 259 62 LYS HA H 3.744 0.005 1 496 259 62 LYS C C 177.620 0.050 1 497 259 62 LYS CB C 33.177 0.050 1 498 259 62 LYS HB2 H 1.638 0.005 2 499 259 62 LYS HB3 H 1.459 0.005 2 500 260 63 TYR N N 112.602 0.050 1 501 260 63 TYR H H 7.689 0.005 1 502 260 63 TYR CA C 54.958 0.050 1 503 260 63 TYR HA H 5.280 0.005 1 504 260 63 TYR CB C 41.460 0.050 1 505 260 63 TYR HB2 H 2.453 0.005 2 506 260 63 TYR HB3 H 2.347 0.005 2 507 260 63 TYR CD1 C 133.851 0.050 1 508 260 63 TYR HD1 H 6.973 0.005 1 509 260 63 TYR CE1 C 117.595 0.050 1 510 260 63 TYR HE1 H 6.786 0.005 1 511 261 64 ILE N N 121.841 0.050 1 512 261 64 ILE H H 8.270 0.005 1 513 261 64 ILE CA C 60.252 0.050 1 514 261 64 ILE HA H 4.178 0.005 1 515 261 64 ILE C C 177.422 0.050 1 516 261 64 ILE CB C 41.239 0.050 1 517 261 64 ILE HB H 1.507 0.005 1 518 261 64 ILE CG1 C 27.709 0.050 1 519 261 64 ILE HG12 H 1.285 0.005 2 520 261 64 ILE HG13 H 0.956 0.005 2 521 261 64 ILE CG2 C 18.290 0.050 1 522 261 64 ILE HG2 H 0.801 0.005 1 523 261 64 ILE CD1 C 13.382 0.050 1 524 261 64 ILE HD1 H 0.705 0.005 1 525 262 65 PHE N N 128.507 0.050 1 526 262 65 PHE H H 8.765 0.005 1 527 262 65 PHE CA C 55.412 0.050 1 528 262 65 PHE HA H 5.339 0.005 1 529 262 65 PHE C C 176.990 0.050 1 530 262 65 PHE CB C 39.907 0.050 1 531 262 65 PHE HB2 H 3.258 0.005 2 532 262 65 PHE HB3 H 3.075 0.005 2 533 262 65 PHE CD1 C 131.861 0.050 1 534 262 65 PHE HD1 H 7.348 0.005 2 535 262 65 PHE CD2 C 131.860 0.050 1 536 262 65 PHE HD2 H 7.295 0.005 2 537 263 66 GLU N N 122.863 0.050 1 538 263 66 GLU H H 8.993 0.005 1 539 263 66 GLU CA C 55.541 0.050 1 540 263 66 GLU HA H 4.796 0.005 1 541 263 66 GLU C C 177.154 0.050 1 542 263 66 GLU CB C 34.730 0.050 1 543 263 66 GLU CG C 37.865 0.050 1 544 263 66 GLU CD C 180.848 0.050 1 545 263 66 GLU HB2 H 2.098 0.005 1 546 263 66 GLU HG2 H 1.937 0.005 1 547 264 67 SER N N 120.503 0.050 1 548 264 67 SER H H 8.813 0.005 1 549 264 67 SER CA C 56.961 0.050 1 550 264 67 SER HA H 5.239 0.005 1 551 264 67 SER C C 178.281 0.050 1 552 264 67 SER CB C 64.756 0.050 1 553 264 67 SER HB2 H 3.709 0.005 2 554 264 67 SER HB3 H 3.839 0.005 2 555 265 68 ILE N N 125.676 0.050 1 556 265 68 ILE H H 8.110 0.005 1 557 265 68 ILE CA C 60.360 0.050 1 558 265 68 ILE HA H 4.384 0.005 1 559 265 68 ILE C C 176.863 0.050 1 560 265 68 ILE CB C 40.166 0.050 1 561 265 68 ILE HB H 1.795 0.005 1 562 265 68 ILE CG1 C 27.748 0.050 1 563 265 68 ILE HG12 H 1.371 0.005 2 564 265 68 ILE HG13 H 1.086 0.005 2 565 265 68 ILE CG2 C 17.794 0.050 1 566 265 68 ILE HG2 H 0.875 0.005 1 567 265 68 ILE CD1 C 14.340 0.050 1 568 265 68 ILE HD1 H 0.837 0.005 1 569 266 69 GLY N N 119.800 0.050 1 570 266 69 GLY H H 9.161 0.005 1 571 266 69 GLY CA C 47.414 0.050 1 572 266 69 GLY HA2 H 3.905 0.005 1 573 266 69 GLY HA3 H 3.732 0.005 1 574 266 69 GLY C C 177.515 0.050 1 575 267 70 ALA N N 130.562 0.050 1 576 267 70 ALA H H 9.065 0.005 1 577 267 70 ALA CA C 53.115 0.050 1 578 267 70 ALA HA H 4.138 0.005 1 579 267 70 ALA C C 176.528 0.050 1 580 267 70 ALA CB C 19.717 0.050 1 581 267 70 ALA HB H 1.409 0.005 1 582 268 71 LYS N N 117.793 0.050 1 583 268 71 LYS H H 8.412 0.005 1 584 268 71 LYS CA C 56.850 0.050 1 585 268 71 LYS HA H 5.010 0.005 1 586 268 71 LYS C C 175.707 0.050 1 587 268 71 LYS CB C 34.212 0.050 1 588 268 71 LYS HB2 H 2.121 0.005 2 589 268 71 LYS HB3 H 1.790 0.005 2 590 269 72 ARG N N 125.164 0.050 1 591 269 72 ARG H H 8.866 0.005 1 592 269 72 ARG CA C 53.706 0.050 1 593 269 72 ARG HA H 5.340 0.005 1 594 269 72 ARG C C 177.376 0.050 1 595 269 72 ARG CB C 30.847 0.050 1 596 269 72 ARG HB2 H 2.189 0.005 2 597 269 72 ARG HB3 H 1.946 0.005 2 598 269 72 ARG NE N 109.403 0.050 1 599 269 72 ARG HE H 6.579 0.005 1 600 270 73 THR N N 117.703 0.050 1 601 270 73 THR H H 8.913 0.005 1 602 270 73 THR CA C 60.737 0.050 1 603 270 73 THR HA H 5.720 0.005 1 604 270 73 THR C C 178.479 0.050 1 605 270 73 THR CB C 72.781 0.050 1 606 270 73 THR HB H 3.710 0.005 1 607 270 73 THR CG2 C 22.482 0.050 1 608 270 73 THR HG2 H 0.922 0.005 1 609 271 74 LEU N N 130.483 0.050 1 610 271 74 LEU H H 8.529 0.005 1 611 271 74 LEU CA C 53.147 0.050 1 612 271 74 LEU HA H 4.369 0.005 1 613 271 74 LEU C C 177.623 0.050 1 614 271 74 LEU CB C 41.460 0.050 1 615 271 74 LEU HB2 H 0.179 0.005 2 616 271 74 LEU HB3 H -1.078 0.005 2 617 271 74 LEU CG C 27.048 0.050 1 618 271 74 LEU HG H 0.671 0.005 1 619 271 74 LEU CD1 C 26.455 0.050 2 620 271 74 LEU HD1 H 0.143 0.005 2 621 271 74 LEU CD2 C 23.404 0.050 2 622 271 74 LEU HD2 H 0.106 0.005 2 623 272 75 THR N N 124.552 0.050 1 624 272 75 THR H H 8.817 0.005 1 625 272 75 THR CA C 61.612 0.050 1 626 272 75 THR HA H 5.030 0.005 1 627 272 75 THR C C 177.891 0.050 1 628 272 75 THR CB C 69.394 0.050 1 629 272 75 THR HB H 3.797 0.005 1 630 272 75 THR CG2 C 21.342 0.050 1 631 272 75 THR HG2 H 0.791 0.005 1 632 273 76 ILE N N 127.741 0.050 1 633 273 76 ILE H H 8.436 0.005 1 634 273 76 ILE CA C 60.686 0.050 1 635 273 76 ILE HA H 4.548 0.005 1 636 273 76 ILE C C 177.258 0.050 1 637 273 76 ILE CB C 38.868 0.050 1 638 273 76 ILE HB H 1.439 0.005 1 639 273 76 ILE CG1 C 27.251 0.050 1 640 273 76 ILE HG12 H 1.192 0.005 2 641 273 76 ILE HG13 H 0.651 0.005 2 642 273 76 ILE CG2 C 18.922 0.050 1 643 273 76 ILE HG2 H 0.710 0.005 1 644 273 76 ILE CD1 C 14.091 0.050 1 645 273 76 ILE HD1 H 0.241 0.005 1 646 274 77 SER N N 120.955 0.050 1 647 274 77 SER H H 8.431 0.005 1 648 274 77 SER CA C 57.867 0.050 1 649 274 77 SER HA H 4.463 0.005 1 650 274 77 SER C C 178.664 0.050 1 651 274 77 SER CB C 65.274 0.050 1 652 274 77 SER HB2 H 3.693 0.005 1 653 275 78 GLN N N 118.794 0.050 1 654 275 78 GLN H H 8.714 0.005 1 655 275 78 GLN CA C 55.717 0.050 1 656 275 78 GLN HA H 3.360 0.005 1 657 275 78 GLN C C 176.872 0.050 1 658 275 78 GLN CB C 27.771 0.050 1 659 275 78 GLN HB2 H 1.994 0.005 2 660 275 78 GLN HB3 H 1.755 0.005 2 661 275 78 GLN CG C 34.555 0.050 1 662 275 78 GLN CD C 174.402 0.050 1 663 275 78 GLN NE2 N 112.008 0.050 1 664 275 78 GLN HE21 H 7.403 0.005 1 665 275 78 GLN HE22 H 6.726 0.005 1 666 275 78 GLN HG2 H 2.195 0.005 1 667 276 79 CYS N N 115.755 0.050 1 668 276 79 CYS H H 8.159 0.005 1 669 276 79 CYS CA C 63.618 0.050 1 670 276 79 CYS HA H 4.374 0.005 1 671 276 79 CYS C C 176.933 0.050 1 672 276 79 CYS CB C 28.518 0.050 1 673 277 80 SER N N 121.781 0.050 1 674 277 80 SER H H 10.116 0.005 1 675 277 80 SER CA C 56.424 0.050 1 676 277 80 SER HA H 4.739 0.005 1 677 277 80 SER C C 177.414 0.050 1 678 277 80 SER CB C 67.086 0.050 1 679 277 80 SER HB2 H 4.212 0.005 2 680 277 80 SER HB3 H 3.833 0.005 2 681 278 81 LEU N N 122.227 0.050 1 682 278 81 LEU H H 8.993 0.005 1 683 278 81 LEU CA C 58.876 0.050 1 684 278 81 LEU HA H 4.052 0.005 1 685 278 81 LEU C C 175.311 0.050 1 686 278 81 LEU CB C 40.974 0.050 1 687 278 81 LEU CG C 27.855 0.050 1 688 278 81 LEU HG H 1.742 0.005 1 689 278 81 LEU CD1 C 25.261 0.050 2 690 278 81 LEU HD1 H 0.965 0.005 2 691 278 81 LEU CD2 C 23.753 0.050 2 692 278 81 LEU HD2 H 0.900 0.005 2 693 278 81 LEU HB2 H 1.709 0.005 1 694 279 82 ALA N N 119.927 0.050 1 695 279 82 ALA H H 7.926 0.005 1 696 279 82 ALA CA C 54.132 0.050 1 697 279 82 ALA HA H 4.230 0.005 1 698 279 82 ALA C C 175.654 0.050 1 699 279 82 ALA CB C 18.681 0.050 1 700 279 82 ALA HB H 1.349 0.005 1 701 280 83 ASP N N 115.483 0.050 1 702 280 83 ASP H H 8.274 0.005 1 703 280 83 ASP CA C 54.302 0.050 1 704 280 83 ASP HA H 4.499 0.005 1 705 280 83 ASP C C 176.988 0.050 1 706 280 83 ASP HB2 H 2.822 0.005 2 707 280 83 ASP HB3 H 2.665 0.005 2 708 281 84 ASP N N 124.701 0.050 1 709 281 84 ASP H H 7.399 0.005 1 710 281 84 ASP CA C 53.638 0.050 1 711 281 84 ASP HA H 4.723 0.005 1 712 281 84 ASP C C 177.567 0.050 1 713 281 84 ASP HB2 H 3.137 0.005 2 714 281 84 ASP HB3 H 2.478 0.005 2 715 282 85 ALA N N 128.173 0.050 1 716 282 85 ALA H H 8.056 0.005 1 717 282 85 ALA CA C 51.856 0.050 1 718 282 85 ALA HA H 4.506 0.005 1 719 282 85 ALA C C 177.672 0.050 1 720 282 85 ALA CB C 21.550 0.050 1 721 282 85 ALA HB H 1.105 0.005 1 722 283 86 ALA N N 120.790 0.050 1 723 283 86 ALA H H 7.587 0.005 1 724 283 86 ALA CA C 50.998 0.050 1 725 283 86 ALA HA H 5.352 0.005 1 726 283 86 ALA C C 176.307 0.050 1 727 283 86 ALA CB C 20.235 0.050 1 728 283 86 ALA HB H 1.392 0.005 1 729 284 87 TYR N N 120.342 0.050 1 730 284 87 TYR H H 8.578 0.005 1 731 284 87 TYR CA C 56.775 0.050 1 732 284 87 TYR HA H 5.408 0.005 1 733 284 87 TYR C C 177.373 0.050 1 734 284 87 TYR CB C 41.978 0.050 1 735 284 87 TYR HB2 H 2.779 0.005 2 736 284 87 TYR HB3 H 2.441 0.005 2 737 284 87 TYR CD1 C 133.259 0.050 1 738 284 87 TYR HD1 H 7.082 0.005 1 739 285 88 GLN N N 117.643 0.050 1 740 285 88 GLN H H 8.875 0.005 1 741 285 88 GLN CA C 54.603 0.050 1 742 285 88 GLN HA H 5.436 0.005 1 743 285 88 GLN C C 177.950 0.050 1 744 285 88 GLN CB C 32.918 0.050 1 745 285 88 GLN HB2 H 1.978 0.005 2 746 285 88 GLN HB3 H 1.689 0.005 2 747 285 88 GLN CD C 175.428 0.050 1 748 285 88 GLN NE2 N 108.898 0.050 1 749 285 88 GLN HE21 H 7.069 0.005 1 750 285 88 GLN HE22 H 5.928 0.005 1 751 285 88 GLN HG2 H 2.279 0.005 1 752 286 89 CYS N N 121.704 0.050 1 753 286 89 CYS H H 8.355 0.005 1 754 286 89 CYS CA C 57.871 0.050 1 755 286 89 CYS HA H 4.636 0.005 1 756 286 89 CYS C C 178.141 0.050 1 757 286 89 CYS CB C 29.028 0.050 1 758 286 89 CYS HB2 H 2.208 0.005 2 759 286 89 CYS HB3 H 1.925 0.005 2 760 287 90 VAL N N 128.327 0.050 1 761 287 90 VAL H H 8.972 0.005 1 762 287 90 VAL CA C 61.213 0.050 1 763 287 90 VAL HA H 4.911 0.005 1 764 287 90 VAL C C 176.971 0.050 1 765 287 90 VAL CB C 34.471 0.050 1 766 287 90 VAL CG1 C 21.635 0.050 2 767 287 90 VAL HG1 H 0.802 0.005 2 768 287 90 VAL CG2 C 21.573 0.050 2 769 287 90 VAL HG2 H 0.763 0.005 2 770 288 91 VAL N N 127.621 0.050 1 771 288 91 VAL H H 8.887 0.005 1 772 288 91 VAL CA C 60.616 0.050 1 773 288 91 VAL HA H 4.323 0.005 1 774 288 91 VAL C C 177.029 0.050 1 775 288 91 VAL CB C 33.695 0.050 1 776 288 91 VAL HB H 1.523 0.005 1 777 288 91 VAL CG1 C 22.497 0.050 2 778 288 91 VAL HG1 H 0.629 0.005 2 779 288 91 VAL CG2 C 20.722 0.050 2 780 288 91 VAL HG2 H 0.452 0.005 2 781 289 92 GLY N N 117.910 0.050 1 782 289 92 GLY H H 8.911 0.005 1 783 289 92 GLY CA C 47.414 0.050 1 784 289 92 GLY C C 177.365 0.050 1 785 289 92 GLY HA3 H 4.747 0.005 1 786 290 93 GLY N N 111.525 0.050 1 787 290 93 GLY H H 8.531 0.005 1 788 290 93 GLY CA C 45.602 0.050 1 789 290 93 GLY HA2 H 4.747 0.005 1 790 290 93 GLY HA3 H 3.879 0.005 1 791 291 94 GLU N N 123.034 0.050 1 792 291 94 GLU H H 8.198 0.005 1 793 291 94 GLU CA C 55.541 0.050 1 794 291 94 GLU HA H 4.647 0.005 1 795 291 94 GLU C C 177.857 0.050 1 796 291 94 GLU CB C 32.659 0.050 1 797 291 94 GLU HB2 H 2.147 0.005 2 798 291 94 GLU HB3 H 1.922 0.005 2 799 291 94 GLU HG2 H 2.383 0.005 2 800 291 94 GLU HG3 H 2.285 0.005 2 801 291 94 GLU CD C 180.596 0.050 1 802 292 95 LYS N N 119.972 0.050 1 803 292 95 LYS H H 8.654 0.005 1 804 292 95 LYS CA C 54.801 0.050 1 805 292 95 LYS HA H 5.833 0.005 1 806 292 95 LYS C C 176.690 0.050 1 807 292 95 LYS CB C 37.060 0.050 1 808 292 95 LYS HB2 H 1.706 0.005 2 809 292 95 LYS HB3 H 1.619 0.005 2 810 292 95 LYS CG C 24.380 0.050 1 811 292 95 LYS HG2 H 1.280 0.005 2 812 292 95 LYS HG3 H 1.226 0.005 2 813 292 95 LYS CD C 29.973 0.050 1 814 292 95 LYS HD2 H 1.458 0.005 1 815 293 96 CYS N N 116.164 0.050 1 816 293 96 CYS H H 8.637 0.005 1 817 293 96 CYS CA C 56.195 0.050 1 818 293 96 CYS HA H 4.986 0.005 1 819 293 96 CYS C C 178.677 0.050 1 820 293 96 CYS CB C 30.589 0.050 1 821 293 96 CYS HB2 H 3.155 0.005 2 822 293 96 CYS HB3 H 2.435 0.005 2 823 294 97 SER N N 114.938 0.050 1 824 294 97 SER H H 8.400 0.005 1 825 294 97 SER CA C 57.689 0.050 1 826 294 97 SER HA H 5.624 0.005 1 827 294 97 SER C C 178.648 0.050 1 828 294 97 SER CB C 66.568 0.050 1 829 294 97 SER HB2 H 3.835 0.005 2 830 294 97 SER HB3 H 3.711 0.005 2 831 295 98 THR N N 118.229 0.050 1 832 295 98 THR H H 9.123 0.005 1 833 295 98 THR CA C 60.718 0.050 1 834 295 98 THR HA H 4.792 0.005 1 835 295 98 THR C C 178.478 0.050 1 836 295 98 THR CB C 68.898 0.050 1 837 295 98 THR HB H 4.288 0.005 1 838 295 98 THR CG2 C 20.473 0.050 1 839 295 98 THR HG2 H 1.220 0.005 1 840 296 99 GLU N N 123.785 0.050 1 841 296 99 GLU H H 8.131 0.005 1 842 296 99 GLU CA C 56.050 0.050 1 843 296 99 GLU HA H 4.974 0.005 1 844 296 99 GLU C C 178.356 0.050 1 845 296 99 GLU CB C 33.954 0.050 1 846 296 99 GLU HB2 H 1.925 0.005 2 847 296 99 GLU HB3 H 1.739 0.005 2 848 296 99 GLU HG2 H 2.304 0.005 2 849 296 99 GLU HG3 H 2.101 0.005 2 850 296 99 GLU CD C 180.774 0.050 1 851 297 100 LEU N N 124.381 0.050 1 852 297 100 LEU H H 8.614 0.005 1 853 297 100 LEU CA C 53.648 0.050 1 854 297 100 LEU HA H 5.023 0.005 1 855 297 100 LEU C C 177.772 0.050 1 856 297 100 LEU CB C 46.119 0.050 1 857 297 100 LEU HB2 H 2.427 0.005 2 858 297 100 LEU HB3 H 1.066 0.005 2 859 297 100 LEU CG C 28.585 0.050 1 860 297 100 LEU HG H 1.336 0.005 1 861 297 100 LEU CD1 C 26.121 0.050 1 862 297 100 LEU HD1 H 0.668 0.005 1 863 298 101 PHE N N 126.091 0.050 1 864 298 101 PHE H H 8.738 0.005 1 865 298 101 PHE CA C 55.747 0.050 1 866 298 101 PHE HA H 5.164 0.005 1 867 298 101 PHE C C 177.350 0.050 1 868 298 101 PHE CB C 41.201 0.050 1 869 298 101 PHE CD1 C 131.387 0.050 1 870 298 101 PHE HD1 H 7.345 0.005 2 871 298 101 PHE CD2 C 131.387 0.050 1 872 298 101 PHE HD2 H 7.298 0.005 2 873 298 101 PHE HB2 H 3.033 0.005 1 874 299 102 VAL N N 126.255 0.050 1 875 299 102 VAL H H 9.241 0.005 1 876 299 102 VAL CA C 61.288 0.050 1 877 299 102 VAL HA H 4.692 0.005 1 878 299 102 VAL C C 177.057 0.050 1 879 299 102 VAL CB C 32.142 0.050 1 880 299 102 VAL HB H 1.902 0.005 1 881 299 102 VAL CG1 C 20.447 0.050 2 882 299 102 VAL HG1 H 0.742 0.005 2 883 299 102 VAL CG2 C 20.719 0.050 2 884 299 102 VAL HG2 H 0.495 0.005 2 885 300 103 LYS N N 128.212 0.050 1 886 300 103 LYS H H 8.831 0.005 1 887 300 103 LYS CA C 54.643 0.050 1 888 300 103 LYS HA H 4.504 0.005 1 889 300 103 LYS C C 177.193 0.050 1 890 300 103 LYS CB C 34.212 0.050 1 891 300 103 LYS HB2 H 1.815 0.005 2 892 300 103 LYS HB3 H 1.620 0.005 2 893 300 103 LYS HG2 H 1.363 0.005 1 894 301 104 GLU N N 128.460 0.050 1 895 301 104 GLU H H 8.287 0.005 1 896 301 104 GLU CA C 58.988 0.050 1 897 301 104 GLU HA H 4.063 0.005 1 898 301 104 GLU C C 178.239 0.050 1 899 301 104 GLU CB C 31.106 0.050 1 900 301 104 GLU HB2 H 2.047 0.005 2 901 301 104 GLU HB3 H 1.960 0.005 2 902 301 104 GLU CG C 37.918 0.050 1 903 301 104 GLU HG2 H 2.266 0.005 2 904 301 104 GLU HG3 H 2.170 0.005 2 905 301 104 GLU CD C 181.143 0.050 1 stop_ save_