data_30209 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the precursor protein PawS1 comprising SFTI-1 and a seed storage albumin ; _BMRB_accession_number 30209 _BMRB_flat_file_name bmr30209.str _Entry_type original _Submission_date 2016-12-14 _Accession_date 2016-12-14 _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 Franke B. . . 2 James A. M. . 3 Mobli M. . . 4 Colgrave M. L. . 5 Mylne J. S. . 6 Rosengren K. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 671 "13C chemical shifts" 482 "15N chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-20 original BMRB . stop_ _Original_release_date 2017-02-02 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure of the precursor protein PawS1 comprising SFTI-1 and a seed storage albumin ; _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 Franke B. . . 2 James A. M. . 3 Mobli M. . . 4 Colgrave M. L. . 5 Mylne J. S. . 6 Rosengren K. J. . stop_ _Journal_abbreviation 'to be published' _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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_assembly _Saveframe_category molecular_system _Mol_system_name 'Preproalbumin PawS1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 13280.334 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 116 _Mol_residue_sequence ; GRCTKSIPPICFPDGLDNPR GCQIRIQQLNHCQMHLTSFD YKLRMAVENPKQQQHLSLCC NQLQEVEKQCQCEAIKQVVE QAQKQLQQGQGGQQQVQQMV KKAQMLPNQCNLQCSI ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ARG 3 CYS 4 THR 5 LYS 6 SER 7 ILE 8 PRO 9 PRO 10 ILE 11 CYS 12 PHE 13 PRO 14 ASP 15 GLY 16 LEU 17 ASP 18 ASN 19 PRO 20 ARG 21 GLY 22 CYS 23 GLN 24 ILE 25 ARG 26 ILE 27 GLN 28 GLN 29 LEU 30 ASN 31 HIS 32 CYS 33 GLN 34 MET 35 HIS 36 LEU 37 THR 38 SER 39 PHE 40 ASP 41 TYR 42 LYS 43 LEU 44 ARG 45 MET 46 ALA 47 VAL 48 GLU 49 ASN 50 PRO 51 LYS 52 GLN 53 GLN 54 GLN 55 HIS 56 LEU 57 SER 58 LEU 59 CYS 60 CYS 61 ASN 62 GLN 63 LEU 64 GLN 65 GLU 66 VAL 67 GLU 68 LYS 69 GLN 70 CYS 71 GLN 72 CYS 73 GLU 74 ALA 75 ILE 76 LYS 77 GLN 78 VAL 79 VAL 80 GLU 81 GLN 82 ALA 83 GLN 84 LYS 85 GLN 86 LEU 87 GLN 88 GLN 89 GLY 90 GLN 91 GLY 92 GLY 93 GLN 94 GLN 95 GLN 96 VAL 97 GLN 98 GLN 99 MET 100 VAL 101 LYS 102 LYS 103 ALA 104 GLN 105 MET 106 LEU 107 PRO 108 ASN 109 GLN 110 CYS 111 ASN 112 LEU 113 GLN 114 CYS 115 SER 116 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 'Common sunflower' 4232 Eukaryota Viridiplantae Helianthus annuus PawS1 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '3.9 mg/mL [U-13C; U-15N] Proalbumin PawS1, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 3.9 mg/mL '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'equipped with cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CC)(CO)NH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CC)(CO)NH-TOCSY' _Sample_label $sample_1 save_ save_3D_(H)CC(CO)NH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CC(CO)NH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 4.62 . pH pressure 1 . bar temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.765 internal indirect . . . 0.25144953 water H 1 protons ppm 4.765 internal direct . . . 1.0 water N 15 protons ppm 4.765 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HBHA(CO)NH' '3D H(CC)(CO)NH-TOCSY' '3D (H)CC(CO)NH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 1 GLY HA2 H 3.805 0.000 . 2 1 1 GLY HA3 H 3.805 0.000 . 3 1 1 GLY CA C 43.446 0.003 . 4 1 1 GLY N N 120.567 0.000 . 5 2 2 ARG H H 8.650 0.001 . 6 2 2 ARG HA H 4.470 0.001 . 7 2 2 ARG HB2 H 1.836 0.001 . 8 2 2 ARG HB3 H 1.766 0.001 . 9 2 2 ARG HG2 H 1.610 0.001 . 10 2 2 ARG HG3 H 1.540 0.001 . 11 2 2 ARG HD2 H 3.127 0.000 . 12 2 2 ARG HD3 H 3.127 0.000 . 13 2 2 ARG C C 175.383 0.000 . 14 2 2 ARG CA C 56.235 0.010 . 15 2 2 ARG CB C 31.517 0.001 . 16 2 2 ARG CG C 27.346 0.004 . 17 2 2 ARG CD C 43.483 0.002 . 18 2 2 ARG N N 120.943 0.002 . 19 3 3 CYS H H 8.446 0.000 . 20 3 3 CYS HA H 5.624 0.001 . 21 3 3 CYS HB2 H 3.031 0.000 . 22 3 3 CYS HB3 H 2.779 0.001 . 23 3 3 CYS C C 175.183 0.000 . 24 3 3 CYS CA C 55.445 0.002 . 25 3 3 CYS CB C 48.472 0.001 . 26 3 3 CYS N N 119.417 0.000 . 27 4 4 THR H H 8.945 0.001 . 28 4 4 THR HA H 4.317 0.000 . 29 4 4 THR HB H 4.473 0.000 . 30 4 4 THR HG2 H 1.361 0.005 . 31 4 4 THR C C 174.116 0.000 . 32 4 4 THR CA C 61.661 0.019 . 33 4 4 THR CB C 70.555 0.003 . 34 4 4 THR CG2 C 22.457 0.003 . 35 4 4 THR N N 114.447 0.000 . 36 5 5 LYS H H 8.488 0.001 . 37 5 5 LYS HA H 4.387 0.004 . 38 5 5 LYS HB2 H 1.928 0.001 . 39 5 5 LYS HB3 H 1.608 0.001 . 40 5 5 LYS HG2 H 1.198 0.000 . 41 5 5 LYS HG3 H 1.198 0.000 . 42 5 5 LYS HD2 H 1.419 0.001 . 43 5 5 LYS HD3 H 1.335 0.001 . 44 5 5 LYS HE2 H 2.923 0.000 . 45 5 5 LYS HE3 H 2.923 0.000 . 46 5 5 LYS C C 176.164 0.000 . 47 5 5 LYS CA C 55.343 0.015 . 48 5 5 LYS CB C 31.083 0.004 . 49 5 5 LYS CG C 24.921 0.001 . 50 5 5 LYS CD C 29.116 0.000 . 51 5 5 LYS CE C 42.302 0.001 . 52 5 5 LYS N N 119.878 0.000 . 53 6 6 SER H H 7.244 0.001 . 54 6 6 SER HA H 4.301 0.000 . 55 6 6 SER HB2 H 3.772 0.000 . 56 6 6 SER HB3 H 3.659 0.000 . 57 6 6 SER C C 172.185 0.000 . 58 6 6 SER CA C 57.543 0.008 . 59 6 6 SER CB C 65.475 0.002 . 60 6 6 SER N N 114.257 0.000 . 61 7 7 ILE H H 8.166 0.003 . 62 7 7 ILE HA H 4.196 0.000 . 63 7 7 ILE HB H 1.694 0.001 . 64 7 7 ILE HG12 H 1.341 0.001 . 65 7 7 ILE HG13 H 0.961 0.001 . 66 7 7 ILE HG2 H 0.747 0.000 . 67 7 7 ILE HD1 H 0.746 0.000 . 68 7 7 ILE CA C 61.345 0.004 . 69 7 7 ILE CB C 39.671 0.004 . 70 7 7 ILE CG1 C 27.182 0.024 . 71 7 7 ILE CG2 C 17.442 0.001 . 72 7 7 ILE CD1 C 12.537 0.006 . 73 7 7 ILE N N 119.391 0.000 . 74 8 8 PRO HA H 4.985 0.000 . 75 8 8 PRO HB2 H 1.918 0.000 . 76 8 8 PRO HB3 H 2.341 0.000 . 77 8 8 PRO HG2 H 1.733 0.000 . 78 8 8 PRO HG3 H 1.843 0.000 . 79 8 8 PRO HD2 H 3.415 0.000 . 80 8 8 PRO HD3 H 3.499 0.000 . 81 8 8 PRO CA C 61.969 0.001 . 82 8 8 PRO CB C 33.395 0.001 . 83 8 8 PRO CG C 24.898 0.000 . 84 8 8 PRO CD C 50.477 0.000 . 85 9 9 PRO HA H 4.113 0.000 . 86 9 9 PRO HB2 H 2.322 0.004 . 87 9 9 PRO HB3 H 2.322 0.004 . 88 9 9 PRO HG2 H 1.993 0.001 . 89 9 9 PRO HG3 H 1.718 0.000 . 90 9 9 PRO HD2 H 3.710 0.001 . 91 9 9 PRO HD3 H 3.593 0.001 . 92 9 9 PRO C C 176.472 0.000 . 93 9 9 PRO CA C 63.302 0.005 . 94 9 9 PRO CB C 32.383 0.003 . 95 9 9 PRO CG C 27.205 0.001 . 96 9 9 PRO CD C 50.786 0.000 . 97 10 10 ILE H H 7.769 0.001 . 98 10 10 ILE HA H 4.073 0.001 . 99 10 10 ILE HB H 1.690 0.000 . 100 10 10 ILE HG12 H 1.309 0.001 . 101 10 10 ILE HG13 H 0.924 0.001 . 102 10 10 ILE HG2 H 0.490 0.001 . 103 10 10 ILE HD1 H 0.669 0.000 . 104 10 10 ILE C C 175.684 0.000 . 105 10 10 ILE CA C 60.513 0.005 . 106 10 10 ILE CB C 38.400 0.030 . 107 10 10 ILE CG1 C 27.068 0.004 . 108 10 10 ILE CG2 C 17.450 0.002 . 109 10 10 ILE CD1 C 12.645 0.000 . 110 10 10 ILE N N 122.296 0.000 . 111 11 11 CYS H H 8.475 0.001 . 112 11 11 CYS HA H 5.211 0.000 . 113 11 11 CYS HB2 H 2.763 0.001 . 114 11 11 CYS HB3 H 2.763 0.001 . 115 11 11 CYS C C 173.409 0.000 . 116 11 11 CYS CA C 55.033 0.009 . 117 11 11 CYS CB C 46.367 0.026 . 118 11 11 CYS N N 124.174 0.000 . 119 12 12 PHE H H 8.608 0.001 . 120 12 12 PHE HA H 4.820 0.000 . 121 12 12 PHE HB2 H 3.152 0.000 . 122 12 12 PHE HB3 H 2.766 0.000 . 123 12 12 PHE HD1 H 7.189 0.000 . 124 12 12 PHE HD2 H 7.189 0.000 . 125 12 12 PHE HE1 H 7.158 0.000 . 126 12 12 PHE HE2 H 7.158 0.000 . 127 12 12 PHE CA C 55.789 0.000 . 128 12 12 PHE CB C 39.690 0.001 . 129 12 12 PHE CD2 C 132.052 0.015 . 130 12 12 PHE CE1 C 131.711 0.004 . 131 12 12 PHE N N 122.506 0.000 . 132 13 13 PRO HA H 4.415 0.001 . 133 13 13 PRO HB2 H 2.254 0.000 . 134 13 13 PRO HB3 H 2.254 0.000 . 135 13 13 PRO HG2 H 2.011 0.001 . 136 13 13 PRO HG3 H 1.911 0.000 . 137 13 13 PRO HD2 H 3.796 0.001 . 138 13 13 PRO HD3 H 3.714 0.001 . 139 13 13 PRO C C 176.655 0.000 . 140 13 13 PRO CA C 63.309 0.001 . 141 13 13 PRO CB C 32.224 0.003 . 142 13 13 PRO CG C 27.432 0.005 . 143 13 13 PRO CD C 50.919 0.015 . 144 14 14 ASP H H 8.454 0.001 . 145 14 14 ASP HA H 4.521 0.000 . 146 14 14 ASP HB2 H 2.647 0.000 . 147 14 14 ASP HB3 H 2.547 0.001 . 148 14 14 ASP C C 176.746 0.000 . 149 14 14 ASP CA C 54.650 0.006 . 150 14 14 ASP CB C 41.314 0.003 . 151 14 14 ASP N N 120.162 0.000 . 152 15 15 GLY H H 8.315 0.001 . 153 15 15 GLY HA2 H 3.903 0.000 . 154 15 15 GLY HA3 H 3.903 0.000 . 155 15 15 GLY C C 174.174 0.000 . 156 15 15 GLY CA C 45.637 0.015 . 157 15 15 GLY N N 108.586 0.000 . 158 16 16 LEU H H 8.056 0.001 . 159 16 16 LEU HA H 4.264 0.000 . 160 16 16 LEU HB2 H 1.520 0.000 . 161 16 16 LEU HB3 H 1.520 0.000 . 162 16 16 LEU HG H 1.487 0.000 . 163 16 16 LEU HD1 H 0.755 0.000 . 164 16 16 LEU HD2 H 0.829 0.000 . 165 16 16 LEU C C 177.046 0.000 . 166 16 16 LEU CA C 55.189 0.001 . 167 16 16 LEU CB C 42.385 0.002 . 168 16 16 LEU CG C 27.068 0.002 . 169 16 16 LEU CD1 C 23.564 0.001 . 170 16 16 LEU CD2 C 25.006 0.005 . 171 16 16 LEU N N 121.122 0.000 . 172 17 17 ASP H H 8.269 0.001 . 173 17 17 ASP HA H 4.452 0.000 . 174 17 17 ASP HB2 H 2.610 0.000 . 175 17 17 ASP HB3 H 2.499 0.016 . 176 17 17 ASP C C 175.326 0.000 . 177 17 17 ASP CA C 54.162 0.002 . 178 17 17 ASP CB C 40.767 0.001 . 179 17 17 ASP N N 120.161 0.001 . 180 18 18 ASN H H 8.181 0.001 . 181 18 18 ASN HA H 3.627 0.000 . 182 18 18 ASN HB2 H 2.542 0.000 . 183 18 18 ASN HB3 H 2.737 0.000 . 184 18 18 ASN CA C 51.461 0.008 . 185 18 18 ASN CB C 38.860 0.003 . 186 18 18 ASN N N 118.813 0.000 . 187 19 19 PRO HA H 4.311 0.001 . 188 19 19 PRO HB2 H 2.170 0.001 . 189 19 19 PRO HB3 H 2.170 0.001 . 190 19 19 PRO HG2 H 1.944 0.000 . 191 19 19 PRO HG3 H 1.846 0.000 . 192 19 19 PRO HD2 H 3.611 0.007 . 193 19 19 PRO HD3 H 3.611 0.007 . 194 19 19 PRO C C 177.343 0.000 . 195 19 19 PRO CA C 63.861 0.002 . 196 19 19 PRO CB C 31.997 0.012 . 197 19 19 PRO CG C 27.368 0.002 . 198 19 19 PRO CD C 50.851 0.001 . 199 20 20 ARG H H 8.275 0.002 . 200 20 20 ARG HA H 4.208 0.000 . 201 20 20 ARG HB2 H 1.801 0.000 . 202 20 20 ARG HB3 H 1.707 0.000 . 203 20 20 ARG HG2 H 1.555 0.000 . 204 20 20 ARG HG3 H 1.555 0.000 . 205 20 20 ARG HD2 H 3.111 0.000 . 206 20 20 ARG HD3 H 3.111 0.000 . 207 20 20 ARG C C 176.943 0.000 . 208 20 20 ARG CA C 56.333 0.002 . 209 20 20 ARG CB C 30.482 0.004 . 210 20 20 ARG CG C 27.356 0.001 . 211 20 20 ARG CD C 43.466 0.001 . 212 20 20 ARG N N 119.529 0.001 . 213 21 21 GLY H H 8.092 0.001 . 214 21 21 GLY HA2 H 3.826 0.000 . 215 21 21 GLY HA3 H 3.880 0.001 . 216 21 21 GLY C C 174.447 0.000 . 217 21 21 GLY CA C 45.431 0.002 . 218 21 21 GLY N N 108.432 0.000 . 219 22 22 CYS H H 8.285 0.002 . 220 22 22 CYS HA H 4.534 0.000 . 221 22 22 CYS HB2 H 2.892 0.000 . 222 22 22 CYS HB3 H 2.674 0.000 . 223 22 22 CYS C C 174.435 0.000 . 224 22 22 CYS CA C 55.683 0.002 . 225 22 22 CYS CB C 40.877 0.007 . 226 22 22 CYS N N 118.023 0.005 . 227 23 23 GLN H H 8.830 0.002 . 228 23 23 GLN HA H 4.383 0.000 . 229 23 23 GLN HB2 H 1.906 0.000 . 230 23 23 GLN HB3 H 1.906 0.000 . 231 23 23 GLN HG2 H 2.234 0.000 . 232 23 23 GLN HG3 H 2.141 0.000 . 233 23 23 GLN C C 174.636 0.000 . 234 23 23 GLN CA C 55.156 0.005 . 235 23 23 GLN CB C 28.585 0.002 . 236 23 23 GLN CG C 33.689 0.000 . 237 23 23 GLN N N 124.616 0.000 . 238 24 24 ILE H H 8.386 0.002 . 239 24 24 ILE HA H 4.070 0.000 . 240 24 24 ILE HB H 1.800 0.000 . 241 24 24 ILE HG12 H 1.113 0.000 . 242 24 24 ILE HG13 H 1.170 0.000 . 243 24 24 ILE HG2 H 0.639 0.001 . 244 24 24 ILE HD1 H 0.645 0.000 . 245 24 24 ILE C C 175.842 0.000 . 246 24 24 ILE CA C 59.106 0.003 . 247 24 24 ILE CB C 38.341 0.003 . 248 24 24 ILE CG1 C 27.505 0.005 . 249 24 24 ILE CG2 C 17.988 0.001 . 250 24 24 ILE CD1 C 11.916 0.000 . 251 24 24 ILE N N 124.498 0.001 . 252 25 25 ARG H H 8.843 0.003 . 253 25 25 ARG HA H 4.496 0.000 . 254 25 25 ARG HB2 H 1.720 0.000 . 255 25 25 ARG HB3 H 1.720 0.000 . 256 25 25 ARG HG2 H 1.581 0.000 . 257 25 25 ARG HG3 H 1.514 0.000 . 258 25 25 ARG HD2 H 3.112 0.001 . 259 25 25 ARG HD3 H 3.112 0.001 . 260 25 25 ARG C C 177.063 0.000 . 261 25 25 ARG CA C 54.645 0.002 . 262 25 25 ARG CB C 29.428 0.000 . 263 25 25 ARG CG C 27.062 0.002 . 264 25 25 ARG CD C 43.471 0.001 . 265 25 25 ARG N N 128.364 0.002 . 266 26 26 ILE H H 8.459 0.003 . 267 26 26 ILE HA H 3.619 0.000 . 268 26 26 ILE HB H 1.788 0.005 . 269 26 26 ILE HG12 H 1.218 0.001 . 270 26 26 ILE HG13 H 1.280 0.000 . 271 26 26 ILE HG2 H 0.805 0.001 . 272 26 26 ILE HD1 H 0.678 0.000 . 273 26 26 ILE C C 177.926 0.000 . 274 26 26 ILE CA C 63.306 0.003 . 275 26 26 ILE CB C 38.018 0.003 . 276 26 26 ILE CG1 C 28.471 0.007 . 277 26 26 ILE CG2 C 18.240 0.004 . 278 26 26 ILE CD1 C 13.555 0.004 . 279 26 26 ILE N N 125.485 0.000 . 280 27 27 GLN H H 9.030 0.004 . 281 27 27 GLN HA H 3.989 0.000 . 282 27 27 GLN HB2 H 1.958 0.000 . 283 27 27 GLN HB3 H 1.958 0.000 . 284 27 27 GLN HG2 H 2.388 0.000 . 285 27 27 GLN HG3 H 2.388 0.000 . 286 27 27 GLN C C 177.604 0.000 . 287 27 27 GLN CA C 58.918 0.001 . 288 27 27 GLN CB C 27.710 0.030 . 289 27 27 GLN CG C 34.098 0.000 . 290 27 27 GLN N N 121.643 0.000 . 291 28 28 GLN H H 7.599 0.000 . 292 28 28 GLN HA H 4.316 0.000 . 293 28 28 GLN HB2 H 2.047 0.000 . 294 28 28 GLN HB3 H 2.047 0.000 . 295 28 28 GLN HG2 H 2.400 0.000 . 296 28 28 GLN HG3 H 2.266 0.000 . 297 28 28 GLN C C 174.804 0.000 . 298 28 28 GLN CA C 56.107 0.004 . 299 28 28 GLN CB C 28.253 0.004 . 300 28 28 GLN CG C 34.945 0.001 . 301 28 28 GLN N N 115.692 0.000 . 302 29 29 LEU H H 7.431 0.001 . 303 29 29 LEU HA H 4.619 0.000 . 304 29 29 LEU HB2 H 1.471 0.000 . 305 29 29 LEU HB3 H 1.471 0.000 . 306 29 29 LEU HG H 0.667 0.004 . 307 29 29 LEU HD1 H 0.675 0.000 . 308 29 29 LEU C C 178.910 0.000 . 309 29 29 LEU CA C 53.507 0.002 . 310 29 29 LEU CB C 42.673 0.002 . 311 29 29 LEU CG C 27.291 0.000 . 312 29 29 LEU CD1 C 23.963 0.000 . 313 29 29 LEU N N 118.941 0.000 . 314 30 30 ASN H H 7.899 0.001 . 315 30 30 ASN HA H 4.340 0.006 . 316 30 30 ASN HB2 H 2.742 0.000 . 317 30 30 ASN HB3 H 2.659 0.001 . 318 30 30 ASN C C 177.708 0.000 . 319 30 30 ASN CA C 57.551 0.002 . 320 30 30 ASN CB C 36.596 0.001 . 321 30 30 ASN N N 119.688 0.000 . 322 31 31 HIS H H 9.584 0.005 . 323 31 31 HIS HA H 4.260 0.000 . 324 31 31 HIS HB2 H 3.289 0.000 . 325 31 31 HIS HB3 H 2.798 0.001 . 326 31 31 HIS HD2 H 6.515 0.000 . 327 31 31 HIS HE1 H 7.897 0.001 . 328 31 31 HIS C C 178.523 0.000 . 329 31 31 HIS CA C 61.218 0.004 . 330 31 31 HIS CB C 28.762 0.009 . 331 31 31 HIS CD2 C 116.271 0.011 . 332 31 31 HIS CE1 C 139.872 0.003 . 333 31 31 HIS N N 120.161 0.000 . 334 32 32 CYS H H 7.703 0.001 . 335 32 32 CYS HA H 4.616 0.001 . 336 32 32 CYS HB2 H 3.268 0.000 . 337 32 32 CYS HB3 H 2.793 0.001 . 338 32 32 CYS C C 175.981 0.000 . 339 32 32 CYS CA C 56.861 0.002 . 340 32 32 CYS CB C 39.048 0.006 . 341 32 32 CYS N N 118.285 0.000 . 342 33 33 GLN H H 7.694 0.001 . 343 33 33 GLN HA H 3.577 0.000 . 344 33 33 GLN HB2 H 1.958 0.000 . 345 33 33 GLN HB3 H 1.958 0.000 . 346 33 33 GLN HG2 H 2.208 0.000 . 347 33 33 GLN HG3 H 2.106 0.000 . 348 33 33 GLN C C 178.344 0.000 . 349 33 33 GLN CA C 60.754 0.002 . 350 33 33 GLN CB C 27.957 0.006 . 351 33 33 GLN CG C 33.786 0.002 . 352 33 33 GLN N N 121.723 0.000 . 353 34 34 MET H H 7.999 0.001 . 354 34 34 MET HA H 4.052 0.000 . 355 34 34 MET HB2 H 2.005 0.000 . 356 34 34 MET HB3 H 2.109 0.001 . 357 34 34 MET HG2 H 2.346 0.000 . 358 34 34 MET HG3 H 2.454 0.000 . 359 34 34 MET C C 179.205 0.000 . 360 34 34 MET CA C 59.220 0.027 . 361 34 34 MET CB C 28.028 0.024 . 362 34 34 MET CG C 34.110 0.000 . 363 34 34 MET N N 117.461 0.009 . 364 35 35 HIS H H 7.725 0.003 . 365 35 35 HIS HA H 4.375 0.003 . 366 35 35 HIS HB2 H 3.247 0.010 . 367 35 35 HIS HB3 H 3.020 0.000 . 368 35 35 HIS HD2 H 7.011 0.000 . 369 35 35 HIS HE1 H 8.316 0.000 . 370 35 35 HIS C C 176.743 0.000 . 371 35 35 HIS CA C 59.716 0.002 . 372 35 35 HIS CB C 31.349 0.049 . 373 35 35 HIS CD2 C 119.941 0.006 . 374 35 35 HIS CE1 C 138.717 0.016 . 375 35 35 HIS N N 117.816 0.001 . 376 36 36 LEU H H 7.721 0.001 . 377 36 36 LEU HA H 3.732 0.000 . 378 36 36 LEU HB2 H 1.760 0.000 . 379 36 36 LEU HB3 H 1.334 0.000 . 380 36 36 LEU HG H 0.735 0.000 . 381 36 36 LEU HD1 H 0.748 0.000 . 382 36 36 LEU HD2 H 0.748 0.000 . 383 36 36 LEU C C 177.041 0.000 . 384 36 36 LEU CA C 56.978 0.007 . 385 36 36 LEU CB C 41.926 0.003 . 386 36 36 LEU CG C 26.451 0.001 . 387 36 36 LEU CD1 C 22.933 0.001 . 388 36 36 LEU CD2 C 22.933 0.001 . 389 36 36 LEU N N 114.456 0.000 . 390 37 37 THR H H 7.419 0.001 . 391 37 37 THR HA H 4.203 0.001 . 392 37 37 THR HB H 4.316 0.001 . 393 37 37 THR HG2 H 1.101 0.000 . 394 37 37 THR C C 174.009 0.000 . 395 37 37 THR CA C 61.523 0.025 . 396 37 37 THR CB C 69.680 0.080 . 397 37 37 THR CG2 C 21.475 0.001 . 398 37 37 THR N N 104.649 0.000 . 399 38 38 SER H H 7.043 0.001 . 400 38 38 SER HA H 4.291 0.001 . 401 38 38 SER HB2 H 3.806 0.001 . 402 38 38 SER HB3 H 3.806 0.001 . 403 38 38 SER C C 173.593 0.000 . 404 38 38 SER CA C 58.406 0.006 . 405 38 38 SER CB C 63.563 0.004 . 406 38 38 SER N N 116.668 0.000 . 407 39 39 PHE H H 8.008 0.000 . 408 39 39 PHE HA H 4.479 0.001 . 409 39 39 PHE HB2 H 2.840 0.001 . 410 39 39 PHE HB3 H 2.702 0.000 . 411 39 39 PHE HD1 H 6.974 0.000 . 412 39 39 PHE HD2 H 6.974 0.000 . 413 39 39 PHE HE1 H 7.082 0.001 . 414 39 39 PHE HE2 H 7.082 0.001 . 415 39 39 PHE C C 174.710 0.000 . 416 39 39 PHE CA C 57.373 0.004 . 417 39 39 PHE CB C 40.197 0.018 . 418 39 39 PHE CD1 C 132.050 0.011 . 419 39 39 PHE CE1 C 129.461 0.007 . 420 39 39 PHE N N 122.662 0.000 . 421 40 40 ASP H H 8.225 0.002 . 422 40 40 ASP HA H 4.510 0.003 . 423 40 40 ASP HB2 H 2.593 0.002 . 424 40 40 ASP HB3 H 2.428 0.002 . 425 40 40 ASP C C 176.013 0.000 . 426 40 40 ASP CA C 53.706 0.021 . 427 40 40 ASP CB C 41.154 0.012 . 428 40 40 ASP N N 122.188 0.000 . 429 41 41 TYR H H 8.081 0.002 . 430 41 41 TYR HA H 4.340 0.000 . 431 41 41 TYR HB2 H 3.001 0.000 . 432 41 41 TYR HB3 H 2.881 0.000 . 433 41 41 TYR HD1 H 7.057 0.001 . 434 41 41 TYR HD2 H 7.057 0.001 . 435 41 41 TYR HE1 H 6.731 0.000 . 436 41 41 TYR HE2 H 6.731 0.000 . 437 41 41 TYR C C 175.992 0.000 . 438 41 41 TYR CA C 58.993 0.052 . 439 41 41 TYR CB C 38.340 0.005 . 440 41 41 TYR CD1 C 133.362 0.018 . 441 41 41 TYR CE1 C 118.338 0.007 . 442 41 41 TYR N N 121.812 0.000 . 443 42 42 LYS H H 8.091 0.001 . 444 42 42 LYS HA H 4.097 0.000 . 445 42 42 LYS HB2 H 1.692 0.005 . 446 42 42 LYS HB3 H 1.690 0.000 . 447 42 42 LYS HG2 H 1.214 0.000 . 448 42 42 LYS HG3 H 1.214 0.000 . 449 42 42 LYS HD2 H 1.558 0.000 . 450 42 42 LYS HD3 H 1.558 0.000 . 451 42 42 LYS HE2 H 2.894 0.000 . 452 42 42 LYS HE3 H 2.894 0.000 . 453 42 42 LYS C C 176.641 0.000 . 454 42 42 LYS CA C 56.931 0.003 . 455 42 42 LYS CB C 32.603 0.006 . 456 42 42 LYS CG C 25.022 0.002 . 457 42 42 LYS CD C 29.113 0.002 . 458 42 42 LYS CE C 42.257 0.002 . 459 42 42 LYS N N 121.033 0.025 . 460 43 43 LEU H H 7.824 0.002 . 461 43 43 LEU HA H 4.162 0.006 . 462 43 43 LEU HB2 H 1.490 0.000 . 463 43 43 LEU HB3 H 1.548 0.000 . 464 43 43 LEU HG H 1.595 0.001 . 465 43 43 LEU HD1 H 0.818 0.000 . 466 43 43 LEU HD2 H 0.818 0.000 . 467 43 43 LEU C C 177.127 0.000 . 468 43 43 LEU CA C 55.340 0.003 . 469 43 43 LEU CB C 42.152 0.002 . 470 43 43 LEU CG C 27.009 0.009 . 471 43 43 LEU CD1 C 23.837 0.004 . 472 43 43 LEU CD2 C 24.893 0.002 . 473 43 43 LEU N N 120.935 0.000 . 474 44 44 ARG H H 8.116 0.003 . 475 44 44 ARG HA H 4.115 0.000 . 476 44 44 ARG HB2 H 1.714 0.000 . 477 44 44 ARG HB3 H 1.783 0.001 . 478 44 44 ARG HG2 H 1.516 0.006 . 479 44 44 ARG HG3 H 1.590 0.000 . 480 44 44 ARG HD2 H 3.096 0.001 . 481 44 44 ARG HD3 H 3.096 0.001 . 482 44 44 ARG C C 176.141 0.000 . 483 44 44 ARG CA C 56.671 0.015 . 484 44 44 ARG CB C 30.056 0.000 . 485 44 44 ARG CG C 27.179 0.003 . 486 44 44 ARG CD C 43.492 0.001 . 487 44 44 ARG N N 120.161 0.001 . 488 45 45 MET H H 8.091 0.002 . 489 45 45 MET HA H 4.346 0.000 . 490 45 45 MET HB2 H 1.994 0.000 . 491 45 45 MET HB3 H 1.885 0.000 . 492 45 45 MET HG2 H 2.482 0.000 . 493 45 45 MET HG3 H 2.401 0.000 . 494 45 45 MET C C 175.625 0.000 . 495 45 45 MET CA C 55.558 0.002 . 496 45 45 MET CB C 33.082 0.001 . 497 45 45 MET CG C 32.107 0.001 . 498 45 45 MET N N 119.631 0.000 . 499 46 46 ALA H H 8.158 0.001 . 500 46 46 ALA HA H 4.228 0.001 . 501 46 46 ALA HB H 1.309 0.001 . 502 46 46 ALA C C 177.596 0.000 . 503 46 46 ALA CA C 52.776 0.017 . 504 46 46 ALA CB C 19.238 0.021 . 505 46 46 ALA N N 124.179 0.000 . 506 47 47 VAL H H 7.831 0.001 . 507 47 47 VAL HA H 3.988 0.000 . 508 47 47 VAL HB H 1.981 0.000 . 509 47 47 VAL HG1 H 0.834 0.001 . 510 47 47 VAL HG2 H 0.834 0.001 . 511 47 47 VAL C C 175.985 0.000 . 512 47 47 VAL CA C 62.324 0.006 . 513 47 47 VAL CB C 32.863 0.003 . 514 47 47 VAL CG1 C 20.605 0.007 . 515 47 47 VAL CG2 C 21.127 0.003 . 516 47 47 VAL N N 117.771 0.020 . 517 48 48 GLU H H 8.331 0.002 . 518 48 48 GLU HA H 4.179 0.000 . 519 48 48 GLU HB2 H 1.912 0.000 . 520 48 48 GLU HB3 H 1.828 0.001 . 521 48 48 GLU HG2 H 2.175 0.000 . 522 48 48 GLU HG3 H 2.175 0.000 . 523 48 48 GLU C C 175.788 0.000 . 524 48 48 GLU CA C 56.465 0.004 . 525 48 48 GLU CB C 30.093 0.008 . 526 48 48 GLU CG C 35.852 0.001 . 527 48 48 GLU N N 123.019 0.000 . 528 49 49 ASN H H 8.311 0.001 . 529 49 49 ASN HA H 4.846 0.000 . 530 49 49 ASN HB2 H 2.542 0.000 . 531 49 49 ASN HB3 H 2.737 0.000 . 532 49 49 ASN CA C 51.209 0.000 . 533 49 49 ASN CB C 39.090 0.006 . 534 49 49 ASN N N 120.374 0.000 . 535 50 50 PRO HA H 4.285 0.001 . 536 50 50 PRO HB2 H 2.237 0.001 . 537 50 50 PRO HB3 H 2.237 0.001 . 538 50 50 PRO HG2 H 1.943 0.000 . 539 50 50 PRO HG3 H 1.855 0.000 . 540 50 50 PRO HD2 H 3.722 0.003 . 541 50 50 PRO HD3 H 3.722 0.003 . 542 50 50 PRO C C 177.842 0.000 . 543 50 50 PRO CA C 64.520 0.003 . 544 50 50 PRO CB C 32.191 0.003 . 545 50 50 PRO CG C 27.383 0.007 . 546 50 50 PRO CD C 51.092 0.006 . 547 51 51 LYS H H 8.127 0.001 . 548 51 51 LYS HA H 4.097 0.000 . 549 51 51 LYS HB2 H 1.731 0.000 . 550 51 51 LYS HB3 H 1.731 0.000 . 551 51 51 LYS HG2 H 1.413 0.000 . 552 51 51 LYS HG3 H 1.311 0.000 . 553 51 51 LYS HD2 H 1.570 0.000 . 554 51 51 LYS HD3 H 1.570 0.000 . 555 51 51 LYS HE2 H 2.894 0.000 . 556 51 51 LYS HE3 H 2.894 0.000 . 557 51 51 LYS C C 177.500 0.000 . 558 51 51 LYS CA C 57.330 0.011 . 559 51 51 LYS CB C 32.302 0.033 . 560 51 51 LYS CG C 25.256 0.003 . 561 51 51 LYS CD C 28.965 0.001 . 562 51 51 LYS CE C 42.259 0.017 . 563 51 51 LYS N N 118.100 0.000 . 564 52 52 GLN H H 7.871 0.002 . 565 52 52 GLN HA H 4.204 0.000 . 566 52 52 GLN HB2 H 2.100 0.000 . 567 52 52 GLN HB3 H 1.953 0.000 . 568 52 52 GLN HG2 H 2.292 0.000 . 569 52 52 GLN HG3 H 2.292 0.000 . 570 52 52 GLN C C 176.514 0.000 . 571 52 52 GLN CA C 56.474 0.007 . 572 52 52 GLN CB C 29.219 0.003 . 573 52 52 GLN CG C 34.078 0.004 . 574 52 52 GLN N N 118.730 0.000 . 575 53 53 GLN H H 8.062 0.002 . 576 53 53 GLN HA H 4.305 0.000 . 577 53 53 GLN HB2 H 2.084 0.000 . 578 53 53 GLN HB3 H 1.881 0.000 . 579 53 53 GLN HG2 H 2.246 0.001 . 580 53 53 GLN HG3 H 2.246 0.001 . 581 53 53 GLN C C 176.809 0.000 . 582 53 53 GLN CA C 56.023 0.002 . 583 53 53 GLN CB C 28.871 0.024 . 584 53 53 GLN CG C 33.958 0.000 . 585 53 53 GLN N N 120.161 0.002 . 586 54 54 GLN H H 8.238 0.002 . 587 54 54 GLN HA H 4.042 0.000 . 588 54 54 GLN HB2 H 1.855 0.000 . 589 54 54 GLN HB3 H 1.855 0.000 . 590 54 54 GLN HG2 H 2.126 0.001 . 591 54 54 GLN HG3 H 2.126 0.001 . 592 54 54 GLN C C 176.977 0.000 . 593 54 54 GLN CA C 57.579 0.019 . 594 54 54 GLN CB C 28.748 0.043 . 595 54 54 GLN CG C 33.505 0.000 . 596 54 54 GLN N N 120.671 0.000 . 597 55 55 HIS H H 8.717 0.002 . 598 55 55 HIS HA H 4.416 0.001 . 599 55 55 HIS HB2 H 3.796 0.001 . 600 55 55 HIS HB3 H 3.166 0.001 . 601 55 55 HIS HD2 H 7.231 0.001 . 602 55 55 HIS HE1 H 8.473 0.000 . 603 55 55 HIS C C 175.967 0.000 . 604 55 55 HIS CA C 58.349 0.030 . 605 55 55 HIS CB C 30.032 0.013 . 606 55 55 HIS CD2 C 119.902 0.029 . 607 55 55 HIS CE1 C 139.160 0.018 . 608 55 55 HIS N N 116.016 0.000 . 609 56 56 LEU H H 7.608 0.001 . 610 56 56 LEU HA H 3.247 0.001 . 611 56 56 LEU HB2 H 1.672 0.001 . 612 56 56 LEU HB3 H 1.006 0.001 . 613 56 56 LEU HG H 1.143 0.001 . 614 56 56 LEU HD1 H 0.160 0.001 . 615 56 56 LEU HD2 H 0.525 0.000 . 616 56 56 LEU C C 176.771 0.000 . 617 56 56 LEU CA C 59.146 0.016 . 618 56 56 LEU CB C 41.043 0.006 . 619 56 56 LEU CG C 26.077 0.000 . 620 56 56 LEU CD1 C 22.180 0.004 . 621 56 56 LEU CD2 C 22.292 0.095 . 622 56 56 LEU N N 121.670 0.000 . 623 57 57 SER H H 8.169 0.002 . 624 57 57 SER HA H 3.708 0.000 . 625 57 57 SER HB2 H 3.832 0.000 . 626 57 57 SER HB3 H 3.832 0.000 . 627 57 57 SER C C 177.451 0.000 . 628 57 57 SER CA C 62.046 0.016 . 629 57 57 SER CB C 62.047 0.007 . 630 57 57 SER N N 113.592 0.005 . 631 58 58 LEU H H 7.457 0.007 . 632 58 58 LEU HA H 3.894 0.001 . 633 58 58 LEU HB2 H 0.680 0.000 . 634 58 58 LEU HB3 H 1.034 0.001 . 635 58 58 LEU HG H 0.624 0.000 . 636 58 58 LEU HD1 H 0.177 0.003 . 637 58 58 LEU HD2 H 0.193 0.001 . 638 58 58 LEU C C 179.260 0.000 . 639 58 58 LEU CA C 57.651 0.002 . 640 58 58 LEU CB C 41.642 0.007 . 641 58 58 LEU CG C 26.171 0.004 . 642 58 58 LEU CD1 C 22.213 0.001 . 643 58 58 LEU CD2 C 25.048 0.019 . 644 58 58 LEU N N 120.019 0.000 . 645 59 59 CYS H H 8.244 0.003 . 646 59 59 CYS HA H 4.535 0.001 . 647 59 59 CYS HB2 H 3.210 0.000 . 648 59 59 CYS HB3 H 2.777 0.000 . 649 59 59 CYS C C 176.211 0.000 . 650 59 59 CYS CA C 58.175 0.001 . 651 59 59 CYS CB C 37.175 0.007 . 652 59 59 CYS N N 119.137 0.000 . 653 60 60 CYS H H 8.682 0.002 . 654 60 60 CYS HA H 4.420 0.000 . 655 60 60 CYS HB2 H 3.058 0.001 . 656 60 60 CYS HB3 H 2.814 0.001 . 657 60 60 CYS C C 177.394 0.000 . 658 60 60 CYS CA C 55.388 0.031 . 659 60 60 CYS CB C 32.148 0.015 . 660 60 60 CYS N N 116.915 0.000 . 661 61 61 ASN H H 7.846 0.001 . 662 61 61 ASN HA H 4.316 0.001 . 663 61 61 ASN HB2 H 2.785 0.001 . 664 61 61 ASN HB3 H 2.873 0.001 . 665 61 61 ASN C C 177.739 0.000 . 666 61 61 ASN CA C 56.720 0.003 . 667 61 61 ASN CB C 38.296 0.001 . 668 61 61 ASN N N 118.434 0.000 . 669 62 62 GLN H H 8.077 0.001 . 670 62 62 GLN HA H 4.071 0.001 . 671 62 62 GLN HB2 H 2.350 0.002 . 672 62 62 GLN HB3 H 2.625 0.002 . 673 62 62 GLN HG2 H 2.867 0.001 . 674 62 62 GLN HG3 H 2.867 0.001 . 675 62 62 GLN C C 180.533 0.000 . 676 62 62 GLN CA C 60.070 0.002 . 677 62 62 GLN CB C 28.033 0.003 . 678 62 62 GLN CG C 36.400 0.007 . 679 62 62 GLN N N 119.905 0.000 . 680 63 63 LEU H H 8.730 0.003 . 681 63 63 LEU HA H 3.955 0.001 . 682 63 63 LEU HB2 H 1.170 0.000 . 683 63 63 LEU HB3 H 1.999 0.000 . 684 63 63 LEU HG H 0.859 0.000 . 685 63 63 LEU HD1 H 0.859 0.000 . 686 63 63 LEU HD2 H 0.761 0.000 . 687 63 63 LEU C C 179.257 0.000 . 688 63 63 LEU CA C 58.038 0.001 . 689 63 63 LEU CB C 42.567 0.005 . 690 63 63 LEU CG C 27.067 0.000 . 691 63 63 LEU CD1 C 24.258 0.041 . 692 63 63 LEU CD2 C 23.992 0.068 . 693 63 63 LEU N N 120.543 0.000 . 694 64 64 GLN H H 7.911 0.004 . 695 64 64 GLN HA H 4.026 0.000 . 696 64 64 GLN HB2 H 2.048 0.000 . 697 64 64 GLN HB3 H 2.048 0.000 . 698 64 64 GLN HG2 H 2.354 0.000 . 699 64 64 GLN HG3 H 2.354 0.000 . 700 64 64 GLN C C 176.706 0.000 . 701 64 64 GLN CA C 57.576 0.006 . 702 64 64 GLN CB C 28.129 0.037 . 703 64 64 GLN CG C 34.241 0.003 . 704 64 64 GLN N N 115.766 0.000 . 705 65 65 GLU H H 7.678 0.003 . 706 65 65 GLU HA H 4.183 0.002 . 707 65 65 GLU HB2 H 2.210 0.004 . 708 65 65 GLU HB3 H 2.020 0.001 . 709 65 65 GLU HG2 H 2.536 0.006 . 710 65 65 GLU HG3 H 2.336 0.000 . 711 65 65 GLU C C 176.857 0.000 . 712 65 65 GLU CA C 56.384 0.002 . 713 65 65 GLU CB C 29.266 0.001 . 714 65 65 GLU CG C 35.077 0.005 . 715 65 65 GLU N N 117.836 0.001 . 716 66 66 VAL H H 7.379 0.001 . 717 66 66 VAL HA H 3.784 0.001 . 718 66 66 VAL HB H 2.253 0.002 . 719 66 66 VAL HG1 H 0.994 0.000 . 720 66 66 VAL HG2 H 0.917 0.001 . 721 66 66 VAL C C 175.298 0.000 . 722 66 66 VAL CA C 62.275 0.001 . 723 66 66 VAL CB C 31.979 0.003 . 724 66 66 VAL CG2 C 21.205 0.006 . 725 66 66 VAL N N 122.848 0.000 . 726 67 67 GLU H H 8.603 0.003 . 727 67 67 GLU HA H 4.005 0.001 . 728 67 67 GLU HB2 H 1.993 0.001 . 729 67 67 GLU HB3 H 1.865 0.000 . 730 67 67 GLU HG2 H 2.291 0.000 . 731 67 67 GLU HG3 H 2.291 0.000 . 732 67 67 GLU C C 178.827 0.000 . 733 67 67 GLU CA C 57.663 0.016 . 734 67 67 GLU CB C 29.617 0.004 . 735 67 67 GLU CG C 36.161 0.001 . 736 67 67 GLU N N 126.754 0.000 . 737 68 68 LYS H H 8.571 0.003 . 738 68 68 LYS HA H 3.708 0.000 . 739 68 68 LYS HB2 H 1.849 0.001 . 740 68 68 LYS HB3 H 1.773 0.001 . 741 68 68 LYS HG2 H 1.419 0.000 . 742 68 68 LYS HG3 H 1.489 0.000 . 743 68 68 LYS HD2 H 1.648 0.003 . 744 68 68 LYS HD3 H 1.648 0.003 . 745 68 68 LYS HE2 H 2.986 0.001 . 746 68 68 LYS HE3 H 2.986 0.001 . 747 68 68 LYS C C 178.939 0.000 . 748 68 68 LYS CA C 60.758 0.003 . 749 68 68 LYS CB C 32.727 0.003 . 750 68 68 LYS CG C 24.863 0.001 . 751 68 68 LYS CD C 29.129 0.000 . 752 68 68 LYS CE C 42.285 0.001 . 753 68 68 LYS N N 124.602 0.002 . 754 69 69 GLN H H 9.123 0.004 . 755 69 69 GLN HA H 4.275 0.001 . 756 69 69 GLN HB2 H 2.099 0.000 . 757 69 69 GLN HB3 H 2.099 0.000 . 758 69 69 GLN HG2 H 2.459 0.009 . 759 69 69 GLN HG3 H 2.369 0.000 . 760 69 69 GLN C C 176.956 0.000 . 761 69 69 GLN CA C 57.946 0.011 . 762 69 69 GLN CB C 27.320 0.003 . 763 69 69 GLN CG C 33.494 0.001 . 764 69 69 GLN N N 115.284 0.000 . 765 70 70 CYS H H 8.461 0.001 . 766 70 70 CYS HA H 4.901 0.001 . 767 70 70 CYS HB2 H 3.075 0.001 . 768 70 70 CYS HB3 H 2.645 0.001 . 769 70 70 CYS C C 175.381 0.000 . 770 70 70 CYS CA C 54.851 0.005 . 771 70 70 CYS CB C 42.402 0.012 . 772 70 70 CYS N N 116.877 0.000 . 773 71 71 GLN H H 7.380 0.001 . 774 71 71 GLN HA H 3.606 0.001 . 775 71 71 GLN HB2 H 2.223 0.000 . 776 71 71 GLN HB3 H 1.697 0.001 . 777 71 71 GLN HG2 H 2.595 0.000 . 778 71 71 GLN HG3 H 2.485 0.000 . 779 71 71 GLN C C 176.630 0.000 . 780 71 71 GLN CA C 61.107 0.002 . 781 71 71 GLN CB C 28.208 0.004 . 782 71 71 GLN CG C 35.295 0.011 . 783 71 71 GLN N N 121.917 0.000 . 784 72 72 CYS H H 8.320 0.002 . 785 72 72 CYS HA H 4.487 0.001 . 786 72 72 CYS HB2 H 3.032 0.000 . 787 72 72 CYS HB3 H 2.780 0.001 . 788 72 72 CYS C C 177.106 0.000 . 789 72 72 CYS CA C 62.901 0.002 . 790 72 72 CYS CB C 37.439 0.015 . 791 72 72 CYS N N 115.865 0.000 . 792 73 73 GLU H H 8.074 0.002 . 793 73 73 GLU HA H 3.952 0.000 . 794 73 73 GLU HB2 H 2.065 0.001 . 795 73 73 GLU HB3 H 1.938 0.000 . 796 73 73 GLU HG2 H 2.271 0.000 . 797 73 73 GLU HG3 H 2.271 0.000 . 798 73 73 GLU C C 178.294 0.000 . 799 73 73 GLU CA C 58.815 0.010 . 800 73 73 GLU CB C 28.233 0.018 . 801 73 73 GLU CG C 35.243 0.012 . 802 73 73 GLU N N 123.038 0.014 . 803 74 74 ALA H H 8.180 0.001 . 804 74 74 ALA HA H 3.798 0.001 . 805 74 74 ALA HB H 1.457 0.001 . 806 74 74 ALA C C 178.839 0.000 . 807 74 74 ALA CA C 55.583 0.002 . 808 74 74 ALA CB C 17.947 0.008 . 809 74 74 ALA N N 121.015 0.000 . 810 75 75 ILE H H 7.097 0.001 . 811 75 75 ILE HA H 3.277 0.001 . 812 75 75 ILE HB H 1.938 0.001 . 813 75 75 ILE HG12 H 1.318 0.010 . 814 75 75 ILE HG13 H 1.159 0.001 . 815 75 75 ILE HG2 H 0.788 0.001 . 816 75 75 ILE HD1 H 0.768 0.001 . 817 75 75 ILE C C 177.301 0.000 . 818 75 75 ILE CA C 66.368 0.012 . 819 75 75 ILE CB C 37.785 0.007 . 820 75 75 ILE CG1 C 29.514 0.132 . 821 75 75 ILE CG2 C 18.264 0.010 . 822 75 75 ILE CD1 C 14.163 0.001 . 823 75 75 ILE N N 115.620 0.000 . 824 76 76 LYS H H 7.647 0.003 . 825 76 76 LYS HA H 3.626 0.000 . 826 76 76 LYS HB2 H 1.868 0.000 . 827 76 76 LYS HB3 H 1.868 0.000 . 828 76 76 LYS HG2 H 1.115 0.001 . 829 76 76 LYS HG3 H 1.115 0.001 . 830 76 76 LYS HD2 H 1.545 0.000 . 831 76 76 LYS HD3 H 1.545 0.000 . 832 76 76 LYS C C 179.247 0.000 . 833 76 76 LYS CA C 60.727 0.003 . 834 76 76 LYS CB C 32.069 0.010 . 835 76 76 LYS CG C 25.606 0.006 . 836 76 76 LYS CD C 29.763 0.009 . 837 76 76 LYS CE C 42.135 0.000 . 838 76 76 LYS N N 118.374 0.000 . 839 77 77 GLN H H 8.049 0.002 . 840 77 77 GLN HA H 4.001 0.000 . 841 77 77 GLN HB2 H 2.068 0.000 . 842 77 77 GLN HB3 H 1.910 0.000 . 843 77 77 GLN HG2 H 2.485 0.000 . 844 77 77 GLN HG3 H 2.271 0.000 . 845 77 77 GLN C C 179.299 0.000 . 846 77 77 GLN CA C 59.479 0.003 . 847 77 77 GLN CB C 28.009 0.004 . 848 77 77 GLN CG C 34.392 0.000 . 849 77 77 GLN N N 117.749 0.009 . 850 78 78 VAL H H 8.085 0.003 . 851 78 78 VAL HA H 3.604 0.000 . 852 78 78 VAL HB H 2.102 0.000 . 853 78 78 VAL HG1 H 0.786 0.001 . 854 78 78 VAL HG2 H 0.936 0.000 . 855 78 78 VAL C C 177.821 0.000 . 856 78 78 VAL CA C 66.495 0.016 . 857 78 78 VAL CB C 31.045 0.007 . 858 78 78 VAL CG1 C 22.074 0.004 . 859 78 78 VAL CG2 C 23.846 0.001 . 860 78 78 VAL N N 121.145 0.000 . 861 79 79 VAL H H 8.493 0.002 . 862 79 79 VAL HA H 3.468 0.000 . 863 79 79 VAL HB H 2.183 0.000 . 864 79 79 VAL HG1 H 0.897 0.000 . 865 79 79 VAL HG2 H 0.792 0.001 . 866 79 79 VAL C C 177.433 0.000 . 867 79 79 VAL CA C 66.910 0.011 . 868 79 79 VAL CB C 31.201 0.041 . 869 79 79 VAL CG1 C 24.538 0.001 . 870 79 79 VAL CG2 C 21.199 0.000 . 871 79 79 VAL N N 122.434 0.003 . 872 80 80 GLU H H 7.851 0.006 . 873 80 80 GLU HA H 3.898 0.000 . 874 80 80 GLU HB2 H 2.022 0.000 . 875 80 80 GLU HB3 H 2.022 0.000 . 876 80 80 GLU HG2 H 2.331 0.000 . 877 80 80 GLU HG3 H 2.151 0.000 . 878 80 80 GLU C C 179.240 0.000 . 879 80 80 GLU CA C 59.464 0.025 . 880 80 80 GLU CB C 28.912 0.001 . 881 80 80 GLU CG C 35.638 0.003 . 882 80 80 GLU N N 118.726 0.001 . 883 81 81 GLN H H 7.570 0.002 . 884 81 81 GLN HA H 3.934 0.000 . 885 81 81 GLN HB2 H 2.063 0.001 . 886 81 81 GLN HB3 H 1.962 0.000 . 887 81 81 GLN HG2 H 2.376 0.000 . 888 81 81 GLN HG3 H 2.272 0.000 . 889 81 81 GLN C C 178.627 0.000 . 890 81 81 GLN CA C 58.443 0.012 . 891 81 81 GLN CB C 27.934 0.008 . 892 81 81 GLN CG C 33.466 0.006 . 893 81 81 GLN N N 117.712 0.000 . 894 82 82 ALA H H 8.737 0.004 . 895 82 82 ALA HA H 3.897 0.000 . 896 82 82 ALA HB H 1.339 0.000 . 897 82 82 ALA C C 179.386 0.000 . 898 82 82 ALA CA C 55.062 0.007 . 899 82 82 ALA CB C 18.432 0.003 . 900 82 82 ALA N N 123.097 0.000 . 901 83 83 GLN H H 8.762 0.001 . 902 83 83 GLN HA H 3.632 0.001 . 903 83 83 GLN HB2 H 2.059 0.000 . 904 83 83 GLN HB3 H 2.059 0.000 . 905 83 83 GLN HG2 H 2.204 0.000 . 906 83 83 GLN HG3 H 2.204 0.000 . 907 83 83 GLN C C 177.569 0.000 . 908 83 83 GLN CA C 59.871 0.018 . 909 83 83 GLN CB C 27.927 0.008 . 910 83 83 GLN CG C 34.049 0.001 . 911 83 83 GLN N N 117.827 0.000 . 912 84 84 LYS H H 7.351 0.004 . 913 84 84 LYS HA H 3.928 0.001 . 914 84 84 LYS HB2 H 1.825 0.000 . 915 84 84 LYS HB3 H 1.825 0.000 . 916 84 84 LYS HG2 H 1.359 0.001 . 917 84 84 LYS HG3 H 1.359 0.001 . 918 84 84 LYS HD2 H 1.553 0.006 . 919 84 84 LYS HD3 H 1.553 0.006 . 920 84 84 LYS HE2 H 2.873 0.000 . 921 84 84 LYS HE3 H 2.873 0.000 . 922 84 84 LYS C C 178.756 0.000 . 923 84 84 LYS CA C 59.192 0.008 . 924 84 84 LYS CB C 32.286 0.014 . 925 84 84 LYS CG C 25.304 0.008 . 926 84 84 LYS CD C 29.357 0.011 . 927 84 84 LYS CE C 42.275 0.003 . 928 84 84 LYS N N 117.674 0.003 . 929 85 85 GLN H H 7.585 0.003 . 930 85 85 GLN HA H 4.027 0.000 . 931 85 85 GLN HB2 H 2.061 0.000 . 932 85 85 GLN HB3 H 2.061 0.000 . 933 85 85 GLN HG2 H 2.345 0.000 . 934 85 85 GLN HG3 H 2.213 0.001 . 935 85 85 GLN C C 178.557 0.000 . 936 85 85 GLN CA C 58.200 0.011 . 937 85 85 GLN CB C 28.757 0.007 . 938 85 85 GLN CG C 33.792 0.004 . 939 85 85 GLN N N 117.371 0.000 . 940 86 86 LEU H H 8.010 0.003 . 941 86 86 LEU HA H 4.123 0.001 . 942 86 86 LEU HB2 H 1.332 0.001 . 943 86 86 LEU HB3 H 1.694 0.000 . 944 86 86 LEU HG H 0.756 0.000 . 945 86 86 LEU HD1 H 0.838 0.001 . 946 86 86 LEU HD2 H 0.756 0.000 . 947 86 86 LEU C C 178.888 0.000 . 948 86 86 LEU CA C 56.634 0.009 . 949 86 86 LEU CB C 42.412 0.008 . 950 86 86 LEU CG C 26.511 0.008 . 951 86 86 LEU CD1 C 23.250 0.000 . 952 86 86 LEU CD2 C 22.657 0.004 . 953 86 86 LEU N N 118.851 0.000 . 954 87 87 GLN H H 8.030 0.005 . 955 87 87 GLN HA H 3.917 0.000 . 956 87 87 GLN HB2 H 2.128 0.000 . 957 87 87 GLN HB3 H 2.128 0.000 . 958 87 87 GLN HG2 H 2.512 0.000 . 959 87 87 GLN HG3 H 2.512 0.000 . 960 87 87 GLN C C 177.131 0.000 . 961 87 87 GLN CA C 57.640 0.004 . 962 87 87 GLN CB C 27.730 0.003 . 963 87 87 GLN CG C 33.751 0.009 . 964 87 87 GLN N N 117.765 0.011 . 965 88 88 GLN H H 7.171 0.001 . 966 88 88 GLN HA H 4.227 0.010 . 967 88 88 GLN HB2 H 2.127 0.000 . 968 88 88 GLN HB3 H 1.990 0.001 . 969 88 88 GLN HG2 H 2.428 0.000 . 970 88 88 GLN HG3 H 2.335 0.000 . 971 88 88 GLN C C 176.677 0.000 . 972 88 88 GLN CA C 56.399 0.008 . 973 88 88 GLN CB C 29.035 0.025 . 974 88 88 GLN CG C 34.093 0.008 . 975 88 88 GLN N N 115.447 0.000 . 976 89 89 GLY H H 7.833 0.000 . 977 89 89 GLY HA2 H 4.093 0.000 . 978 89 89 GLY HA3 H 3.860 0.000 . 979 89 89 GLY C C 174.314 0.000 . 980 89 89 GLY CA C 44.903 0.005 . 981 89 89 GLY N N 107.818 0.000 . 982 90 90 GLN H H 8.391 0.001 . 983 90 90 GLN HA H 4.185 0.001 . 984 90 90 GLN HB2 H 2.088 0.000 . 985 90 90 GLN HB3 H 1.966 0.000 . 986 90 90 GLN HG2 H 2.296 0.000 . 987 90 90 GLN HG3 H 2.296 0.000 . 988 90 90 GLN C C 177.173 0.000 . 989 90 90 GLN CA C 56.879 0.014 . 990 90 90 GLN CB C 28.534 0.008 . 991 90 90 GLN CG C 33.891 0.003 . 992 90 90 GLN N N 119.417 0.000 . 993 91 91 GLY H H 8.654 0.004 . 994 91 91 GLY HA2 H 3.926 0.000 . 995 91 91 GLY HA3 H 3.752 0.000 . 996 91 91 GLY C C 175.293 0.000 . 997 91 91 GLY CA C 45.961 0.003 . 998 91 91 GLY N N 109.929 0.000 . 999 92 92 GLY H H 8.019 0.001 . 1000 92 92 GLY HA2 H 3.974 0.000 . 1001 92 92 GLY HA3 H 3.906 0.000 . 1002 92 92 GLY C C 175.056 0.000 . 1003 92 92 GLY CA C 46.162 0.022 . 1004 92 92 GLY N N 108.276 0.000 . 1005 93 93 GLN H H 8.505 0.003 . 1006 93 93 GLN HA H 3.947 0.000 . 1007 93 93 GLN HB2 H 2.018 0.000 . 1008 93 93 GLN HB3 H 2.018 0.000 . 1009 93 93 GLN HG2 H 2.342 0.000 . 1010 93 93 GLN HG3 H 2.342 0.000 . 1011 93 93 GLN C C 178.346 0.000 . 1012 93 93 GLN CA C 58.913 0.006 . 1013 93 93 GLN CB C 28.236 0.004 . 1014 93 93 GLN CG C 33.805 0.000 . 1015 93 93 GLN N N 120.175 0.000 . 1016 94 94 GLN H H 8.456 0.002 . 1017 94 94 GLN HA H 4.043 0.000 . 1018 94 94 GLN HB2 H 2.014 0.000 . 1019 94 94 GLN HB3 H 2.014 0.000 . 1020 94 94 GLN HG2 H 2.342 0.000 . 1021 94 94 GLN HG3 H 2.342 0.000 . 1022 94 94 GLN C C 178.420 0.000 . 1023 94 94 GLN CA C 58.920 0.035 . 1024 94 94 GLN CB C 27.994 0.003 . 1025 94 94 GLN CG C 34.263 0.005 . 1026 94 94 GLN N N 118.569 0.000 . 1027 95 95 GLN H H 7.684 0.001 . 1028 95 95 GLN HA H 3.880 0.001 . 1029 95 95 GLN HB2 H 1.938 0.003 . 1030 95 95 GLN HB3 H 1.828 0.000 . 1031 95 95 GLN HG2 H 2.124 0.000 . 1032 95 95 GLN HG3 H 1.997 0.000 . 1033 95 95 GLN C C 178.593 0.000 . 1034 95 95 GLN CA C 58.958 0.015 . 1035 95 95 GLN CB C 28.340 0.029 . 1036 95 95 GLN CG C 34.403 0.001 . 1037 95 95 GLN N N 118.501 0.000 . 1038 96 96 VAL H H 7.956 0.001 . 1039 96 96 VAL HA H 3.400 0.001 . 1040 96 96 VAL HB H 2.017 0.000 . 1041 96 96 VAL HG1 H 0.926 0.000 . 1042 96 96 VAL HG2 H 0.815 0.000 . 1043 96 96 VAL C C 178.202 0.000 . 1044 96 96 VAL CA C 67.172 0.011 . 1045 96 96 VAL CB C 31.584 0.001 . 1046 96 96 VAL CG1 C 22.962 0.008 . 1047 96 96 VAL CG2 C 21.189 0.003 . 1048 96 96 VAL N N 120.368 0.000 . 1049 97 97 GLN H H 7.496 0.004 . 1050 97 97 GLN HA H 3.780 0.000 . 1051 97 97 GLN HB2 H 1.245 0.000 . 1052 97 97 GLN HB3 H 0.982 0.000 . 1053 97 97 GLN HG2 H 2.151 0.001 . 1054 97 97 GLN HG3 H 2.348 0.002 . 1055 97 97 GLN CA C 59.186 0.000 . 1056 97 97 GLN CB C 32.324 0.004 . 1057 97 97 GLN CG C 32.126 0.000 . 1058 97 97 GLN N N 119.162 0.000 . 1059 98 98 GLN HA H 3.985 0.001 . 1060 98 98 GLN HB2 H 2.062 0.001 . 1061 98 98 GLN HB3 H 2.062 0.001 . 1062 98 98 GLN HG2 H 2.431 0.000 . 1063 98 98 GLN HG3 H 2.318 0.000 . 1064 98 98 GLN C C 178.115 0.000 . 1065 98 98 GLN CA C 58.682 0.002 . 1066 98 98 GLN CB C 28.663 0.005 . 1067 98 98 GLN CG C 34.378 0.005 . 1068 99 99 MET H H 7.969 0.003 . 1069 99 99 MET HA H 3.956 0.000 . 1070 99 99 MET HB2 H 2.114 0.000 . 1071 99 99 MET HB3 H 2.346 0.000 . 1072 99 99 MET HG2 H 2.482 0.000 . 1073 99 99 MET HG3 H 2.482 0.000 . 1074 99 99 MET C C 177.879 0.000 . 1075 99 99 MET CA C 59.843 0.034 . 1076 99 99 MET CB C 30.830 0.010 . 1077 99 99 MET CG C 32.899 0.008 . 1078 99 99 MET N N 122.282 0.000 . 1079 100 100 VAL H H 8.401 0.001 . 1080 100 100 VAL HA H 3.418 0.002 . 1081 100 100 VAL HB H 2.021 0.000 . 1082 100 100 VAL HG1 H 0.950 0.000 . 1083 100 100 VAL HG2 H 0.830 0.000 . 1084 100 100 VAL C C 177.320 0.000 . 1085 100 100 VAL CA C 67.204 0.004 . 1086 100 100 VAL CB C 31.586 0.009 . 1087 100 100 VAL CG1 C 23.820 0.001 . 1088 100 100 VAL CG2 C 21.503 0.002 . 1089 100 100 VAL N N 120.650 0.000 . 1090 101 101 LYS H H 7.998 0.001 . 1091 101 101 LYS HA H 3.901 0.000 . 1092 101 101 LYS HB2 H 1.852 0.000 . 1093 101 101 LYS HB3 H 1.852 0.000 . 1094 101 101 LYS HG2 H 1.496 0.001 . 1095 101 101 LYS HG3 H 1.397 0.000 . 1096 101 101 LYS HD2 H 1.634 0.001 . 1097 101 101 LYS HD3 H 1.634 0.001 . 1098 101 101 LYS HE2 H 2.895 0.000 . 1099 101 101 LYS HE3 H 2.895 0.000 . 1100 101 101 LYS C C 179.660 0.000 . 1101 101 101 LYS CA C 59.197 0.002 . 1102 101 101 LYS CB C 31.947 0.009 . 1103 101 101 LYS CG C 25.180 0.009 . 1104 101 101 LYS CD C 28.816 0.001 . 1105 101 101 LYS CE C 42.309 0.001 . 1106 101 101 LYS N N 117.440 0.012 . 1107 102 102 LYS H H 7.715 0.004 . 1108 102 102 LYS HA H 3.987 0.000 . 1109 102 102 LYS HB2 H 1.541 0.000 . 1110 102 102 LYS HB3 H 1.974 0.000 . 1111 102 102 LYS HG2 H 1.269 0.000 . 1112 102 102 LYS HG3 H 1.269 0.000 . 1113 102 102 LYS HD2 H 1.541 0.000 . 1114 102 102 LYS HD3 H 1.541 0.000 . 1115 102 102 LYS HE2 H 2.455 0.000 . 1116 102 102 LYS HE3 H 2.569 0.000 . 1117 102 102 LYS C C 180.731 0.000 . 1118 102 102 LYS CA C 59.732 0.010 . 1119 102 102 LYS CB C 33.309 0.004 . 1120 102 102 LYS CG C 25.977 0.009 . 1121 102 102 LYS CD C 30.108 0.002 . 1122 102 102 LYS CE C 42.041 0.003 . 1123 102 102 LYS N N 117.817 0.000 . 1124 103 103 ALA H H 8.698 0.002 . 1125 103 103 ALA HA H 3.852 0.007 . 1126 103 103 ALA HB H 1.361 0.001 . 1127 103 103 ALA C C 178.927 0.000 . 1128 103 103 ALA CA C 55.582 0.003 . 1129 103 103 ALA CB C 18.636 0.012 . 1130 103 103 ALA N N 124.560 0.000 . 1131 104 104 GLN H H 8.129 0.001 . 1132 104 104 GLN HA H 3.814 0.002 . 1133 104 104 GLN HB2 H 2.237 0.000 . 1134 104 104 GLN HB3 H 2.047 0.001 . 1135 104 104 GLN HG2 H 2.621 0.000 . 1136 104 104 GLN HG3 H 2.346 0.001 . 1137 104 104 GLN C C 178.064 0.000 . 1138 104 104 GLN CA C 58.382 0.006 . 1139 104 104 GLN CB C 28.488 0.005 . 1140 104 104 GLN CG C 34.533 0.003 . 1141 104 104 GLN N N 114.070 0.000 . 1142 105 105 MET H H 7.256 0.002 . 1143 105 105 MET HA H 4.408 0.001 . 1144 105 105 MET HB2 H 2.101 0.001 . 1145 105 105 MET HB3 H 1.965 0.001 . 1146 105 105 MET HG2 H 2.812 0.001 . 1147 105 105 MET HG3 H 2.563 0.003 . 1148 105 105 MET C C 176.650 0.000 . 1149 105 105 MET CA C 56.376 0.004 . 1150 105 105 MET CB C 33.960 0.012 . 1151 105 105 MET CG C 32.067 0.004 . 1152 105 105 MET N N 115.093 0.000 . 1153 106 106 LEU H H 7.411 0.001 . 1154 106 106 LEU HA H 4.459 0.001 . 1155 106 106 LEU HB2 H 2.102 0.003 . 1156 106 106 LEU HB3 H 1.253 0.001 . 1157 106 106 LEU HG H 0.911 0.000 . 1158 106 106 LEU HD1 H 0.823 0.000 . 1159 106 106 LEU CA C 59.114 0.000 . 1160 106 106 LEU CB C 40.937 0.004 . 1161 106 106 LEU CG C 26.155 0.000 . 1162 106 106 LEU CD1 C 24.322 0.000 . 1163 106 106 LEU N N 119.692 0.001 . 1164 107 107 PRO HA H 3.857 0.001 . 1165 107 107 PRO HB2 H 2.435 0.000 . 1166 107 107 PRO HB3 H 2.178 0.001 . 1167 107 107 PRO HG2 H 1.537 0.001 . 1168 107 107 PRO HG3 H 2.178 0.000 . 1169 107 107 PRO HD2 H 3.610 0.001 . 1170 107 107 PRO HD3 H 3.767 0.000 . 1171 107 107 PRO C C 178.240 0.000 . 1172 107 107 PRO CA C 67.158 0.003 . 1173 107 107 PRO CB C 31.077 0.008 . 1174 107 107 PRO CG C 29.400 0.008 . 1175 107 107 PRO CD C 50.264 0.001 . 1176 108 108 ASN H H 7.726 0.000 . 1177 108 108 ASN HA H 4.576 0.001 . 1178 108 108 ASN HB2 H 2.785 0.001 . 1179 108 108 ASN HB3 H 2.891 0.001 . 1180 108 108 ASN C C 178.878 0.000 . 1181 108 108 ASN CA C 56.079 0.035 . 1182 108 108 ASN CB C 39.017 0.017 . 1183 108 108 ASN N N 113.917 0.000 . 1184 109 109 GLN H H 8.353 0.002 . 1185 109 109 GLN HA H 3.921 0.001 . 1186 109 109 GLN HB2 H 1.748 0.000 . 1187 109 109 GLN HB3 H 2.302 0.005 . 1188 109 109 GLN HG2 H 2.431 0.001 . 1189 109 109 GLN HG3 H 2.431 0.001 . 1190 109 109 GLN C C 178.393 0.000 . 1191 109 109 GLN CA C 59.060 0.029 . 1192 109 109 GLN CB C 29.134 0.031 . 1193 109 109 GLN CG C 34.620 0.003 . 1194 109 109 GLN N N 119.131 0.000 . 1195 110 110 CYS H H 8.386 0.002 . 1196 110 110 CYS HA H 4.839 0.001 . 1197 110 110 CYS HB2 H 3.225 0.001 . 1198 110 110 CYS HB3 H 2.318 0.001 . 1199 110 110 CYS C C 174.130 0.000 . 1200 110 110 CYS CA C 50.916 0.020 . 1201 110 110 CYS CB C 34.432 0.015 . 1202 110 110 CYS N N 111.988 0.000 . 1203 111 111 ASN H H 7.670 0.002 . 1204 111 111 ASN HA H 4.388 0.001 . 1205 111 111 ASN HB2 H 3.056 0.000 . 1206 111 111 ASN HB3 H 2.634 0.000 . 1207 111 111 ASN C C 174.227 0.000 . 1208 111 111 ASN CA C 54.533 0.010 . 1209 111 111 ASN CB C 36.794 0.017 . 1210 111 111 ASN N N 117.418 0.000 . 1211 112 112 LEU H H 8.861 0.003 . 1212 112 112 LEU HA H 4.532 0.001 . 1213 112 112 LEU HB2 H 1.635 0.000 . 1214 112 112 LEU HB3 H 1.521 0.000 . 1215 112 112 LEU HG H 1.499 0.000 . 1216 112 112 LEU HD1 H 0.621 0.003 . 1217 112 112 LEU HD2 H 0.620 0.004 . 1218 112 112 LEU C C 177.421 0.000 . 1219 112 112 LEU CA C 53.601 0.020 . 1220 112 112 LEU CB C 42.745 0.041 . 1221 112 112 LEU CG C 27.041 0.002 . 1222 112 112 LEU CD1 C 21.773 0.048 . 1223 112 112 LEU CD2 C 21.779 0.000 . 1224 112 112 LEU N N 116.729 0.000 . 1225 113 113 GLN H H 8.686 0.002 . 1226 113 113 GLN HA H 4.368 0.000 . 1227 113 113 GLN HB2 H 2.098 0.001 . 1228 113 113 GLN HB3 H 1.825 0.001 . 1229 113 113 GLN HG2 H 2.244 0.000 . 1230 113 113 GLN HG3 H 2.244 0.000 . 1231 113 113 GLN C C 174.858 0.000 . 1232 113 113 GLN CA C 55.291 0.018 . 1233 113 113 GLN CB C 27.842 0.015 . 1234 113 113 GLN CG C 34.268 0.004 . 1235 113 113 GLN N N 120.896 0.000 . 1236 114 114 CYS H H 7.448 0.001 . 1237 114 114 CYS HA H 4.833 0.001 . 1238 114 114 CYS HB2 H 3.195 0.001 . 1239 114 114 CYS HB3 H 3.059 0.000 . 1240 114 114 CYS C C 171.792 0.000 . 1241 114 114 CYS CA C 53.495 0.021 . 1242 114 114 CYS CB C 43.133 0.007 . 1243 114 114 CYS N N 115.876 0.002 . 1244 115 115 SER H H 8.335 0.000 . 1245 115 115 SER HA H 4.604 0.002 . 1246 115 115 SER HB2 H 3.686 0.000 . 1247 115 115 SER HB3 H 3.724 0.012 . 1248 115 115 SER C C 173.045 0.000 . 1249 115 115 SER CA C 57.274 0.052 . 1250 115 115 SER CB C 65.395 0.011 . 1251 115 115 SER N N 115.657 0.000 . 1252 116 116 ILE H H 7.836 0.005 . 1253 116 116 ILE HA H 4.034 0.000 . 1254 116 116 ILE HB H 1.745 0.001 . 1255 116 116 ILE HG12 H 0.970 0.000 . 1256 116 116 ILE HG13 H 1.332 0.000 . 1257 116 116 ILE HD1 H 0.735 0.000 . 1258 116 116 ILE CA C 62.669 0.001 . 1259 116 116 ILE CB C 39.556 0.008 . 1260 116 116 ILE CG1 C 27.468 0.000 . 1261 116 116 ILE CD1 C 18.477 0.000 . 1262 116 116 ILE N N 125.001 0.000 . stop_ save_