data_5904 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR study of inhibitor-1a - a protein inhibitor of protein phosphatase-1 ; _BMRB_accession_number 5904 _BMRB_flat_file_name bmr5904.str _Entry_type original _Submission_date 2003-08-18 _Accession_date 2003-08-18 _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 Liu Chan-Kuang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 431 "13C chemical shifts" 442 "15N chemical shifts" 101 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-05-25 original author . stop_ _Original_release_date 2005-05-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR study of inhibitor-1a - a protein inhibitor of protein phosphatase-1' _Citation_status published _Citation_type thesis _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Chan-Kuang . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Thesis_institution 'Univ. of Yang-Ming' _Thesis_institution_city Taipei _Thesis_institution_country Taiwan _Page_first . _Page_last . _Year 2003 _Details . save_ ################################## # Molecular system description # ################################## save_system_I-1a _Saveframe_category molecular_system _Mol_system_name inhibitor-1a _Abbreviation_common I-1a _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label inhibitor-1a $I1-a stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_I1-a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common inhibitor-1a _Abbreviation_common I1-a _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; MEQDNSPRKIQFTVPLLEPH LDPEAAEQIRRRRPTPATLV LTSDQSSPEIDEDRIPNPHL KSTLAMSPRQRKKMTRITPT MKEKTAECIPKTHERGSKEP STKEPSTHIPPLDSKGANSV ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 GLN 4 ASP 5 ASN 6 SER 7 PRO 8 ARG 9 LYS 10 ILE 11 GLN 12 PHE 13 THR 14 VAL 15 PRO 16 LEU 17 LEU 18 GLU 19 PRO 20 HIS 21 LEU 22 ASP 23 PRO 24 GLU 25 ALA 26 ALA 27 GLU 28 GLN 29 ILE 30 ARG 31 ARG 32 ARG 33 ARG 34 PRO 35 THR 36 PRO 37 ALA 38 THR 39 LEU 40 VAL 41 LEU 42 THR 43 SER 44 ASP 45 GLN 46 SER 47 SER 48 PRO 49 GLU 50 ILE 51 ASP 52 GLU 53 ASP 54 ARG 55 ILE 56 PRO 57 ASN 58 PRO 59 HIS 60 LEU 61 LYS 62 SER 63 THR 64 LEU 65 ALA 66 MET 67 SER 68 PRO 69 ARG 70 GLN 71 ARG 72 LYS 73 LYS 74 MET 75 THR 76 ARG 77 ILE 78 THR 79 PRO 80 THR 81 MET 82 LYS 83 GLU 84 LYS 85 THR 86 ALA 87 GLU 88 CYS 89 ILE 90 PRO 91 LYS 92 THR 93 HIS 94 GLU 95 ARG 96 GLY 97 SER 98 LYS 99 GLU 100 PRO 101 SER 102 THR 103 LYS 104 GLU 105 PRO 106 SER 107 THR 108 HIS 109 ILE 110 PRO 111 PRO 112 LEU 113 ASP 114 SER 115 LYS 116 GLY 117 ALA 118 ASN 119 SER 120 VAL 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 DBJ BAC85737 "unnamed protein product [Homo sapiens]" 50.83 153 100.00 100.00 4.81e-33 REF XP_005269052 "PREDICTED: protein phosphatase 1 regulatory subunit 1A isoform X2 [Homo sapiens]" 100.00 119 99.17 99.17 6.84e-76 REF XP_006719534 "PREDICTED: protein phosphatase 1 regulatory subunit 1A isoform X3 [Homo sapiens]" 50.83 132 100.00 100.00 1.78e-33 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $I1-a Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $I1-a 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $I1-a 2 mM '[U-15N; U-13C]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HBHA(CBCACO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _Sample_label . save_ save_TOCSY-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _Sample_label . save_ save_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.2 pH temperature 293 1 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_cond _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name inhibitor-1a _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 . 2 GLU HA H 4.34 0.2 1 2 . 2 GLU HB2 H 1.92 0.2 2 3 . 2 GLU HB3 H 2.06 0.2 2 4 . 2 GLU HG2 H 2.27 0.2 1 5 . 2 GLU C C 176.6 0.5 1 6 . 2 GLU CA C 56.4 0.5 1 7 . 2 GLU CB C 29.6 0.5 1 8 . 2 GLU CG C 35.5 0.5 1 9 . 3 GLN H H 8.62 0.2 1 10 . 3 GLN HA H 4.25 0.2 1 11 . 3 GLN HB2 H 1.97 0.2 2 12 . 3 GLN HB3 H 2.06 0.2 2 13 . 3 GLN HG2 H 2.33 0.2 2 14 . 3 GLN C C 175.5 0.5 1 15 . 3 GLN CA C 55.6 0.5 1 16 . 3 GLN CB C 29.1 0.5 1 17 . 3 GLN CG C 33.4 0.5 1 18 . 3 GLN N N 121.6 0.5 1 19 . 4 ASP H H 8.45 0.2 1 20 . 4 ASP HA H 4.57 0.2 1 21 . 4 ASP HB2 H 2.66 0.2 2 22 . 4 ASP C C 176.4 0.5 1 23 . 4 ASP CA C 54.0 0.5 1 24 . 4 ASP CB C 40.5 0.5 1 25 . 4 ASP N N 121.9 0.5 1 26 . 5 ASN H H 8.46 0.2 1 27 . 5 ASN HA H 4.57 0.2 1 28 . 5 ASN HB2 H 2.77 0.2 2 29 . 5 ASN C C 175.1 0.5 1 30 . 5 ASN CA C 52.6 0.5 1 31 . 5 ASN CB C 38.3 0.5 1 32 . 5 ASN N N 120.1 0.5 1 33 . 6 SER H H 8.25 0.2 1 34 . 6 SER C C 172.7 0.5 1 35 . 6 SER CA C 56.8 0.5 1 36 . 6 SER CB C 62.7 0.5 1 37 . 6 SER N N 117.6 0.5 1 38 . 7 PRO HA H 4.41 0.2 1 39 . 7 PRO HB2 H 1.87 0.2 2 40 . 7 PRO C C 176.5 0.5 1 41 . 7 PRO CA C 63.1 0.5 1 42 . 7 PRO CB C 31.7 0.5 1 43 . 8 ARG H H 8.35 0.2 1 44 . 8 ARG HA H 4.36 0.2 1 45 . 8 ARG HB2 H 1.78 0.2 2 46 . 8 ARG HG2 H 1.69 0.2 2 47 . 8 ARG HD2 H 3.17 0.2 2 48 . 8 ARG C C 176.2 0.5 1 49 . 8 ARG CA C 55.7 0.5 1 50 . 8 ARG CB C 30.2 0.5 1 51 . 8 ARG CG C 26.8 0.5 1 52 . 8 ARG N N 121.3 0.5 1 53 . 9 LYS H H 8.32 0.2 1 54 . 9 LYS HA H 4.28 0.2 1 55 . 9 LYS HB2 H 1.73 0.2 2 56 . 9 LYS HG2 H 1.66 0.2 2 57 . 9 LYS C C 176.4 0.5 1 58 . 9 LYS CA C 55.9 0.5 1 59 . 9 LYS CB C 32.4 0.5 1 60 . 9 LYS CG C 24.4 0.5 1 61 . 9 LYS CD C 28.8 0.5 1 62 . 9 LYS N N 123.2 0.5 1 63 . 10 ILE H H 8.18 0.2 1 64 . 10 ILE HA H 4.14 0.2 1 65 . 10 ILE HB H 1.81 0.2 1 66 . 10 ILE HG12 H 0.63 0.2 2 67 . 10 ILE HD1 H 0.86 0.2 1 68 . 10 ILE C C 175.9 0.5 1 69 . 10 ILE CA C 60.7 0.5 1 70 . 10 ILE CB C 38.1 0.5 1 71 . 10 ILE CG1 C 26.9 0.5 1 72 . 10 ILE N N 122.9 0.5 1 73 . 11 GLN H H 8.40 0.2 1 74 . 11 GLN HA H 4.28 0.2 1 75 . 11 GLN HB2 H 1.88 0.2 2 76 . 11 GLN HG2 H 2.65 0.2 2 77 . 11 GLN C C 175.5 0.5 1 78 . 11 GLN CA C 53.9 0.5 1 79 . 11 GLN CB C 28.9 0.5 1 80 . 11 GLN CG C 33.4 0.5 1 81 . 11 GLN N N 124.6 0.5 1 82 . 12 PHE H H 8.17 0.2 1 83 . 12 PHE HA H 4.68 0.2 1 84 . 12 PHE HB2 H 2.99 0.2 2 85 . 12 PHE C C 175.5 0.5 1 86 . 12 PHE CA C 57.3 0.5 1 87 . 12 PHE CB C 39.2 0.5 1 88 . 12 PHE N N 122.1 0.5 1 89 . 13 THR H H 8.13 0.2 1 90 . 13 THR HA H 4.29 0.2 1 91 . 13 THR HB H 4.06 0.2 1 92 . 13 THR HG2 H 1.11 0.2 1 93 . 13 THR C C 173.7 0.5 1 94 . 13 THR CA C 61.3 0.5 1 95 . 13 THR CB C 69.6 0.5 1 96 . 13 THR CG2 C 21.4 0.5 1 97 . 13 THR N N 117.1 0.5 1 98 . 14 VAL H H 8.17 0.2 1 99 . 14 VAL HA H 3.95 0.2 1 100 . 14 VAL HB H 2.04 0.2 1 101 . 14 VAL HG1 H 0.92 0.2 2 102 . 14 VAL C C 174.2 0.5 1 103 . 14 VAL CA C 59.6 0.5 1 104 . 14 VAL CB C 31.9 0.5 1 105 . 14 VAL N N 124.1 0.5 1 106 . 15 PRO HA H 4.36 0.2 1 107 . 15 PRO HB2 H 1.81 0.2 2 108 . 15 PRO HB3 H 2.25 0.2 2 109 . 15 PRO C C 176.5 0.5 1 110 . 15 PRO CA C 62.7 0.5 1 111 . 15 PRO CB C 31.7 0.5 1 112 . 15 PRO CG C 27.0 0.5 1 113 . 16 LEU H H 8.27 0.2 1 114 . 16 LEU HA H 4.27 0.2 1 115 . 16 LEU HB2 H 1.54 0.2 2 116 . 16 LEU C C 177.1 0.5 1 117 . 16 LEU CA C 54.8 0.5 1 118 . 16 LEU CB C 42.0 0.5 1 119 . 16 LEU CG C 26.7 0.5 1 120 . 16 LEU N N 122.6 0.5 1 121 . 17 LEU H H 8.21 0.2 1 122 . 17 LEU HA H 4.35 0.2 1 123 . 17 LEU HB2 H 1.54 0.2 2 124 . 17 LEU HG H 1.55 0.2 1 125 . 17 LEU C C 176.8 0.5 1 126 . 17 LEU CA C 54.6 0.5 1 127 . 17 LEU CB C 41.8 0.5 1 128 . 17 LEU CG C 26.9 0.5 1 129 . 17 LEU N N 123.5 0.5 1 130 . 18 GLU H H 8.27 0.2 1 131 . 18 GLU HA H 4.54 0.2 1 132 . 18 GLU HB2 H 1.84 0.2 2 133 . 18 GLU HG2 H 2.22 0.2 2 134 . 18 GLU C C 177.1 0.5 1 135 . 18 GLU CA C 54.8 0.5 1 136 . 18 GLU CB C 29.3 0.5 1 137 . 18 GLU N N 122.6 0.5 1 138 . 19 PRO HA H 4.34 0.2 1 139 . 19 PRO HB2 H 1.77 0.2 2 140 . 19 PRO HB3 H 2.22 0.2 2 141 . 19 PRO C C 176.6 0.5 1 142 . 19 PRO CA C 62.8 0.5 1 143 . 19 PRO CB C 31.7 0.5 1 144 . 19 PRO CG C 26.8 0.5 1 145 . 20 HIS H H 8.62 0.2 1 146 . 20 HIS HA H 4.64 0.2 1 147 . 20 HIS HB2 H 3.17 0.2 2 148 . 20 HIS HB3 H 3.27 0.2 2 149 . 20 HIS C C 174.1 0.5 1 150 . 20 HIS CA C 54.9 0.5 1 151 . 20 HIS CB C 28.4 0.5 1 152 . 20 HIS N N 118.8 0.5 1 153 . 21 LEU H H 8.27 0.2 1 154 . 21 LEU HA H 4.33 0.2 1 155 . 21 LEU HB2 H 1.50 0.2 2 156 . 21 LEU HG H 1.44 0.2 1 157 . 21 LEU C C 176.5 0.5 1 158 . 21 LEU CA C 54.4 0.5 1 159 . 21 LEU CB C 42.1 0.5 1 160 . 21 LEU CG C 26.5 0.5 1 161 . 21 LEU CD1 C 24.5 0.5 1 162 . 21 LEU N N 124.4 0.5 1 163 . 22 ASP H H 8.46 0.2 1 164 . 22 ASP C C 174.8 0.5 1 165 . 22 ASP CA C 51.9 0.5 1 166 . 22 ASP CB C 40.5 0.5 1 167 . 22 ASP N N 123.5 0.5 1 168 . 23 PRO HA H 4.33 0.2 1 169 . 23 PRO HB2 H 1.95 0.2 2 170 . 23 PRO HB3 H 2.31 0.2 2 171 . 23 PRO C C 178.0 0.5 1 172 . 23 PRO CA C 63.0 0.5 1 173 . 23 PRO CB C 31.7 0.5 1 174 . 23 PRO CG C 27.1 0.5 1 175 . 24 GLU H H 8.45 0.2 1 176 . 24 GLU HA H 4.19 0.2 1 177 . 24 GLU HB2 H 2.01 0.2 2 178 . 24 GLU C C 177.3 0.5 1 179 . 24 GLU CA C 57.1 0.5 1 180 . 24 GLU CB C 28.8 0.5 1 181 . 24 GLU CG C 36.1 0.5 1 182 . 24 GLU N N 118.9 0.5 1 183 . 25 ALA H H 8.20 0.2 1 184 . 25 ALA HA H 4.20 0.2 1 185 . 25 ALA HB H 1.43 0.2 1 186 . 25 ALA C C 178.8 0.5 1 187 . 25 ALA CA C 53.1 0.5 1 188 . 25 ALA CB C 18.3 0.5 1 189 . 25 ALA N N 124.0 0.5 1 190 . 26 ALA H H 8.25 0.2 1 191 . 26 ALA HA H 4.13 0.2 1 192 . 26 ALA HB H 1.39 0.2 1 193 . 26 ALA C C 179.0 0.5 1 194 . 26 ALA CA C 53.4 0.5 1 195 . 26 ALA CB C 18.1 0.5 1 196 . 26 ALA N N 121.9 0.5 1 197 . 27 GLU H H 8.20 0.2 1 198 . 27 GLU HA H 4.15 0.2 1 199 . 27 GLU HB2 H 2.02 0.2 2 200 . 27 GLU HG2 H 2.29 0.2 2 201 . 27 GLU C C 177.3 0.5 1 202 . 27 GLU CA C 57.3 0.5 1 203 . 27 GLU CB C 29.0 0.5 1 204 . 27 GLU CG C 35.6 0.5 1 205 . 27 GLU N N 118.8 0.5 1 206 . 28 GLN H H 8.07 0.2 1 207 . 28 GLN HA H 4.15 0.2 1 208 . 28 GLN HB2 H 2.07 0.2 2 209 . 28 GLN HG2 H 2.37 0.2 2 210 . 28 GLN C C 177.2 0.5 1 211 . 28 GLN CA C 56.8 0.5 1 212 . 28 GLN CB C 28.3 0.5 1 213 . 28 GLN CG C 33.6 0.5 1 214 . 28 GLN N N 119.4 0.5 1 215 . 29 ILE H H 7.90 0.2 1 216 . 29 ILE HA H 3.94 0.2 1 217 . 29 ILE HB H 1.85 0.2 1 218 . 29 ILE HG12 H 0.74 0.2 2 219 . 29 ILE HD1 H 0.95 0.2 1 220 . 29 ILE C C 177.1 0.5 1 221 . 29 ILE CA C 62.2 0.5 1 222 . 29 ILE CB C 37.7 0.5 1 223 . 29 ILE CG1 C 27.8 0.5 1 224 . 29 ILE CD1 C 17.2 0.5 1 225 . 29 ILE N N 120.3 0.5 1 226 . 30 ARG H H 8.10 0.2 1 227 . 30 ARG HA H 4.21 0.2 1 228 . 30 ARG HB2 H 1.82 0.2 2 229 . 30 ARG HG2 H 1.62 0.2 2 230 . 30 ARG C C 175.9 0.5 1 231 . 30 ARG CA C 56.8 0.5 1 232 . 30 ARG CB C 29.9 0.5 1 233 . 30 ARG CG C 27.1 0.5 1 234 . 30 ARG N N 122.8 0.5 1 235 . 31 ARG H H 8.09 0.2 1 236 . 31 ARG HA H 4.26 0.2 1 237 . 31 ARG HB2 H 1.80 0.2 2 238 . 31 ARG HG2 H 1.59 0.2 2 239 . 31 ARG C C 176.3 0.5 1 240 . 31 ARG CA C 56.2 0.5 1 241 . 31 ARG CB C 30.1 0.5 1 242 . 31 ARG CG C 27.0 0.5 1 243 . 31 ARG N N 120.3 0.5 1 244 . 32 ARG H H 8.10 0.2 1 245 . 32 ARG HA H 4.31 0.2 1 246 . 32 ARG HB2 H 1.80 0.2 2 247 . 32 ARG HG2 H 1.62 0.2 2 248 . 32 ARG C C 176.0 0.5 1 249 . 32 ARG CA C 55.9 0.5 1 250 . 32 ARG CB C 30.2 0.5 1 251 . 32 ARG CG C 26.7 0.5 1 252 . 32 ARG N N 121.4 0.5 1 253 . 33 ARG H H 8.30 0.2 1 254 . 33 ARG HA H 4.37 0.2 1 255 . 33 ARG HB2 H 1.71 0.2 2 256 . 33 ARG HG2 H 1.36 0.2 2 257 . 33 ARG C C 176.1 0.5 1 258 . 33 ARG CA C 53.7 0.5 1 259 . 33 ARG CB C 29.6 0.5 1 260 . 33 ARG N N 123.7 0.5 1 261 . 34 PRO HA H 4.47 0.2 1 262 . 34 PRO HB2 H 1.86 0.2 2 263 . 34 PRO HB3 H 2.27 0.2 2 264 . 34 PRO C C 176.7 0.5 1 265 . 34 PRO CA C 63.7 0.5 1 266 . 34 PRO CB C 31.8 0.5 1 267 . 34 PRO CG C 27.0 0.5 1 268 . 35 THR H H 8.36 0.2 1 269 . 35 THR HA H 4.56 0.2 1 270 . 35 THR HB H 4.14 0.2 1 271 . 35 THR HG2 H 1.20 0.2 1 272 . 35 THR C C 172.9 0.5 1 273 . 35 THR CA C 60.6 0.5 1 274 . 35 THR CB C 69.2 0.5 1 275 . 35 THR CG2 C 21.3 0.5 1 276 . 35 THR N N 117.5 0.5 1 277 . 36 PRO HA H 4.35 0.2 1 278 . 36 PRO HB2 H 1.90 0.2 2 279 . 36 PRO HB3 H 2.31 0.2 2 280 . 36 PRO C C 176.7 0.5 1 281 . 36 PRO CA C 63.0 0.5 1 282 . 36 PRO CB C 31.7 0.5 1 283 . 36 PRO CG C 27.1 0.5 1 284 . 37 ALA H H 8.43 0.2 1 285 . 37 ALA HA H 4.29 0.2 1 286 . 37 ALA HB H 1.38 0.2 1 287 . 37 ALA C C 178.0 0.5 1 288 . 37 ALA CA C 52.5 0.5 1 289 . 37 ALA CB C 18.4 0.5 1 290 . 37 ALA N N 124.1 0.5 1 291 . 38 THR H H 8.05 0.2 1 292 . 38 THR HA H 4.20 0.2 1 293 . 38 THR HB H 4.16 0.2 1 294 . 38 THR C C 174.3 0.5 1 295 . 38 THR CA C 61.6 0.5 1 296 . 38 THR CB C 69.2 0.5 1 297 . 38 THR CG2 C 21.5 0.5 1 298 . 38 THR N N 113.3 0.5 1 299 . 39 LEU H H 8.19 0.2 1 300 . 39 LEU HA H 4.36 0.2 1 301 . 39 LEU HB2 H 1.57 0.2 2 302 . 39 LEU HG H 1.55 0.2 1 303 . 39 LEU HD1 H 1.39 0.2 2 304 . 39 LEU C C 176.8 0.5 1 305 . 39 LEU CA C 54.9 0.5 1 306 . 39 LEU CB C 41.9 0.5 1 307 . 39 LEU CG C 26.7 0.5 1 308 . 39 LEU N N 125.1 0.5 1 309 . 40 VAL H H 8.15 0.2 1 310 . 40 VAL HA H 4.06 0.2 1 311 . 40 VAL HB H 2.01 0.2 1 312 . 40 VAL HG1 H 0.88 0.2 2 313 . 40 VAL C C 175.9 0.5 1 314 . 40 VAL CA C 62.0 0.5 1 315 . 40 VAL CB C 32.2 0.5 1 316 . 40 VAL CG1 C 20.7 0.5 1 317 . 40 VAL N N 122.6 0.5 1 318 . 41 LEU H H 8.43 0.2 1 319 . 41 LEU HA H 4.43 0.2 1 320 . 41 LEU HB2 H 1.59 0.2 2 321 . 41 LEU HG H 1.60 0.2 1 322 . 41 LEU C C 177.5 0.5 1 323 . 41 LEU CA C 54.6 0.5 1 324 . 41 LEU CB C 41.9 0.5 1 325 . 41 LEU CG C 26.6 0.5 1 326 . 41 LEU CD1 C 31.8 0.5 1 327 . 41 LEU N N 126.8 0.5 1 328 . 42 THR H H 8.18 0.2 1 329 . 42 THR HA H 4.38 0.2 1 330 . 42 THR HB H 4.27 0.2 1 331 . 42 THR HG2 H 1.19 0.2 1 332 . 42 THR C C 174.7 0.5 1 333 . 42 THR CA C 61.3 0.5 1 334 . 42 THR CB C 69.4 0.5 1 335 . 42 THR CG2 C 21.4 0.5 1 336 . 42 THR N N 114.7 0.5 1 337 . 43 SER H H 8.36 0.2 1 338 . 43 SER HA H 4.45 0.2 1 339 . 43 SER HB2 H 3.86 0.2 2 340 . 43 SER C C 172.9 0.5 1 341 . 43 SER CA C 58.1 0.5 1 342 . 43 SER CB C 63.4 0.5 1 343 . 43 SER N N 117.4 0.5 1 344 . 44 ASP H H 8.40 0.2 1 345 . 44 ASP HA H 4.59 0.2 1 346 . 44 ASP HB2 H 2.67 0.2 2 347 . 44 ASP C C 176.3 0.5 1 348 . 44 ASP CA C 54.2 0.5 1 349 . 44 ASP CB C 40.4 0.5 1 350 . 44 ASP N N 122.2 0.5 1 351 . 45 GLN H H 8.29 0.2 1 352 . 45 GLN HA H 4.35 0.2 1 353 . 45 GLN HB2 H 1.96 0.2 2 354 . 45 GLN HB3 H 2.16 0.2 2 355 . 45 GLN HG2 H 2.33 0.2 2 356 . 45 GLN C C 175.9 0.5 1 357 . 45 GLN CA C 55.5 0.5 1 358 . 45 GLN CB C 28.7 0.5 1 359 . 45 GLN CG C 33.6 0.5 1 360 . 45 GLN N N 120.4 0.5 1 361 . 46 SER H H 8.35 0.2 1 362 . 46 SER HA H 4.43 0.2 1 363 . 46 SER HB2 H 3.85 0.2 2 364 . 46 SER C C 174.1 0.5 1 365 . 46 SER CA C 58.2 0.5 1 366 . 46 SER CB C 63.5 0.5 1 367 . 46 SER N N 117.0 0.5 1 368 . 47 SER H H 8.35 0.2 1 369 . 47 SER C C 172.7 0.5 1 370 . 47 SER CA C 56.1 0.5 1 371 . 47 SER CB C 63.1 0.5 1 372 . 47 SER N N 118.8 0.5 1 373 . 48 PRO HA H 4.43 0.2 1 374 . 48 PRO HB2 H 1.89 0.2 2 375 . 48 PRO HB3 H 2.26 0.2 2 376 . 48 PRO C C 176.8 0.5 1 377 . 48 PRO CA C 63.0 0.5 1 378 . 48 PRO CB C 31.8 0.5 1 379 . 48 PRO CG C 26.8 0.5 1 380 . 49 GLU H H 8.50 0.2 1 381 . 49 GLU HA H 4.43 0.2 1 382 . 49 GLU HB2 H 1.88 0.2 2 383 . 49 GLU HB3 H 1.98 0.2 2 384 . 49 GLU HG2 H 2.25 0.2 2 385 . 49 GLU C C 176.4 0.5 1 386 . 49 GLU CA C 56.3 0.5 1 387 . 49 GLU CB C 29.2 0.5 1 388 . 49 GLU CG C 35.8 0.5 1 389 . 49 GLU N N 121.0 0.5 1 390 . 50 ILE H H 8.14 0.2 1 391 . 50 ILE HA H 4.11 0.2 1 392 . 50 ILE HB H 1.79 0.2 1 393 . 50 ILE HG12 H 0.96 0.2 2 394 . 50 ILE HD1 H 0.73 0.2 1 395 . 50 ILE C C 175.8 0.5 1 396 . 50 ILE CA C 60.6 0.5 1 397 . 50 ILE CB C 38.4 0.5 1 398 . 50 ILE CG1 C 26.9 0.5 1 399 . 50 ILE CD1 C 17.3 0.5 1 400 . 50 ILE N N 121.6 0.5 1 401 . 51 ASP H H 8.40 0.2 1 402 . 51 ASP HA H 4.78 0.2 1 403 . 51 ASP HB2 H 2.57 0.2 2 404 . 51 ASP HB3 H 2.72 0.2 2 405 . 51 ASP C C 175.9 0.5 1 406 . 51 ASP CA C 53.9 0.5 1 407 . 51 ASP CB C 40.5 0.5 1 408 . 51 ASP N N 124.6 0.5 1 409 . 52 GLU H H 8.46 0.2 1 410 . 52 GLU HA H 4.17 0.2 1 411 . 52 GLU HB2 H 1.92 0.2 2 412 . 52 GLU HB3 H 2.03 0.2 2 413 . 52 GLU HG2 H 2.22 0.2 2 414 . 52 GLU C C 176.4 0.5 1 415 . 52 GLU CA C 56.8 0.5 1 416 . 52 GLU CB C 29.4 0.5 1 417 . 52 GLU CG C 35.9 0.5 1 418 . 52 GLU N N 122.0 0.5 1 419 . 53 ASP H H 8.40 0.2 1 420 . 53 ASP HA H 4.79 0.2 1 421 . 53 ASP HB2 H 2.64 0.2 2 422 . 53 ASP C C 176.1 0.5 1 423 . 53 ASP CA C 54.3 0.5 1 424 . 53 ASP CB C 40.3 0.5 1 425 . 53 ASP N N 120.3 0.5 1 426 . 54 ARG H H 8.01 0.2 1 427 . 54 ARG HA H 4.24 0.2 1 428 . 54 ARG HB2 H 1.74 0.2 2 429 . 54 ARG HB3 H 1.83 0.2 2 430 . 54 ARG HG2 H 1.55 0.2 2 431 . 54 ARG HD2 H 3.62 0.2 2 432 . 54 ARG C C 176.0 0.5 1 433 . 54 ARG CA C 55.7 0.5 1 434 . 54 ARG CB C 30.1 0.5 1 435 . 54 ARG CG C 26.8 0.5 1 436 . 54 ARG N N 120.4 0.5 1 437 . 55 ILE H H 8.08 0.2 1 438 . 55 ILE HA H 4.01 0.2 1 439 . 55 ILE HB H 1.82 0.2 1 440 . 55 ILE HG12 H 0.8 0.2 2 441 . 55 ILE C C 174.5 0.5 1 442 . 55 ILE CA C 58.4 0.5 1 443 . 55 ILE CB C 38.0 0.5 1 444 . 55 ILE N N 123.2 0.5 1 445 . 56 PRO HA H 4.75 0.2 1 446 . 56 PRO HB2 H 1.83 0.2 2 447 . 56 PRO HB3 H 2.24 0.2 2 448 . 56 PRO C C 176.2 0.5 1 449 . 56 PRO CA C 62.8 0.5 1 450 . 56 PRO CB C 31.7 0.5 1 451 . 56 PRO CG C 27.0 0.5 1 452 . 57 ASN H H 8.48 0.2 1 453 . 57 ASN HA H 4.27 0.2 1 454 . 57 ASN HB2 H 4.27 0.2 2 455 . 57 ASN C C 173.9 0.5 1 456 . 57 ASN CA C 50.8 0.5 1 457 . 57 ASN CB C 38.3 0.5 1 458 . 57 ASN N N 119.8 0.5 1 459 . 58 PRO HA H 4.32 0.2 1 460 . 58 PRO HB2 H 1.78 0.25 2 461 . 58 PRO HB3 H 2.21 0.2 2 462 . 58 PRO C C 176.6 0.5 1 463 . 58 PRO CA C 63.3 0.5 1 464 . 58 PRO CB C 31.7 0.5 1 465 . 58 PRO CG C 26.7 0.5 1 466 . 59 HIS H H 8.46 0.2 1 467 . 59 HIS HA H 4.63 0.2 1 468 . 59 HIS HB2 H 3.15 0.2 2 469 . 59 HIS HB3 H 3.25 0.2 2 470 . 59 HIS C C 174.7 0.5 1 471 . 59 HIS CA C 55.3 0.5 1 472 . 59 HIS CB C 28.0 0.5 1 473 . 59 HIS N N 117.4 0.5 1 474 . 60 LEU H H 7.93 0.2 1 475 . 60 LEU HA H 4.22 0.2 1 476 . 60 LEU HB2 H 1.60 0.2 2 477 . 60 LEU HG H 1.52 0.2 1 478 . 60 LEU C C 177.3 0.5 1 479 . 60 LEU CA C 55.0 0.5 1 480 . 60 LEU CB C 41.9 0.5 1 481 . 60 LEU CG C 27.2 0.5 1 482 . 61 LYS H H 8.34 0.2 1 483 . 61 LYS HA H 4.29 0.2 1 484 . 61 LYS HB2 H 1.79 0.2 2 485 . 61 LYS C C 176.8 0.5 1 486 . 61 LYS CA C 56.3 0.5 1 487 . 61 LYS CB C 32.4 0.5 1 488 . 61 LYS CG C 24.5 0.5 1 489 . 61 LYS CD C 29.1 0.5 1 490 . 61 LYS CE C 44.0 0.5 1 491 . 61 LYS N N 122.3 0.5 1 492 . 62 SER H H 8.32 0.2 1 493 . 62 SER HA H 4.47 0.2 1 494 . 62 SER HB2 H 3.87 0.2 2 495 . 62 SER C C 175.0 0.5 1 496 . 62 SER CA C 58.1 0.5 1 497 . 62 SER CB C 63.2 0.5 1 498 . 62 SER N N 116.7 0.5 1 499 . 63 THR H H 8.19 0.2 1 500 . 63 THR HA H 4.29 0.2 1 501 . 63 THR HB H 4.27 0.2 1 502 . 63 THR HG2 H 1.16 0.2 1 503 . 63 THR C C 174.8 0.5 1 504 . 63 THR CA C 61.6 0.5 1 505 . 63 THR CB C 69.4 0.5 1 506 . 63 THR CG2 C 21.5 0.5 1 507 . 63 THR N N 116.7 0.5 1 508 . 64 LEU H H 8.12 0.2 1 509 . 64 LEU HA H 4.30 0.2 1 510 . 64 LEU HB2 H 1.58 0.2 2 511 . 64 LEU HG H 1.35 0.2 1 512 . 64 LEU C C 177.1 0.5 1 513 . 64 LEU CA C 55.1 0.5 1 514 . 64 LEU CB C 41.7 0.5 1 515 . 64 LEU CG C 24.5 0.5 1 516 . 64 LEU CD1 C 26.6 0.5 1 517 . 64 LEU N N 124.1 0.5 1 518 . 65 ALA H H 8.19 0.2 1 519 . 65 ALA HA H 4.27 0.2 1 520 . 65 ALA HB H 1.35 0.2 1 521 . 65 ALA C C 177.5 0.2 1 522 . 65 ALA CA C 52.2 0.7 1 523 . 65 ALA CB C 18.4 0.7 1 524 . 65 ALA N N 124.4 0.7 1 525 . 66 MET H H 8.16 0.2 1 526 . 66 MET HA H 4.47 0.2 1 527 . 66 MET HB2 H 2.00 0.2 2 528 . 66 MET HG2 H 2.52 0.2 2 529 . 66 MET C C 176.0 0.5 1 530 . 66 MET CA C 54.9 0.5 1 531 . 66 MET CB C 32.7 0.5 1 532 . 66 MET CG C 31.7 0.5 1 533 . 66 MET CE C 19.1 0.5 1 534 . 66 MET N N 119.2 0.5 1 535 . 67 SER H H 8.38 0.2 1 536 . 67 SER C C 172.9 0.5 1 537 . 67 SER CA C 56.1 0.5 1 538 . 67 SER CB C 62.9 0.5 1 539 . 67 SER N N 118.9 0.5 1 540 . 68 PRO HA H 4.37 0.2 1 541 . 68 PRO HB2 H 1.92 0.2 2 542 . 68 PRO HB3 H 2.31 0.2 2 543 . 68 PRO C C 177.5 0.5 1 544 . 68 PRO CA C 63.6 0.5 1 545 . 68 PRO CB C 31.7 0.5 1 546 . 68 PRO CG C 27.2 0.5 1 547 . 69 ARG H H 8.32 0.2 1 548 . 69 ARG HA H 4.23 0.2 1 549 . 69 ARG HB2 H 1.79 0.2 2 550 . 69 ARG HG2 H 1.65 0.2 1 551 . 69 ARG C C 176.8 0.5 1 552 . 69 ARG CA C 56.6 0.5 1 553 . 69 ARG CB C 29.9 0.5 1 554 . 69 ARG CG C 26.9 0.5 1 555 . 69 ARG CD C 45.2 0.5 1 556 . 69 ARG N N 119.9 0.5 1 557 . 70 GLN H H 8.21 0.2 1 558 . 70 GLN HA H 4.28 0.2 1 559 . 70 GLN HB2 H 2.04 0.2 2 560 . 70 GLN HG2 H 2.37 0.2 2 561 . 70 GLN C C 176.3 0.5 1 562 . 70 GLN CA C 55.9 0.5 1 563 . 70 GLN CB C 28.8 0.5 1 564 . 70 GLN CG C 33.6 0.5 1 565 . 70 GLN N N 120.9 0.5 1 566 . 71 ARG H H 8.36 0.2 1 567 . 71 ARG HA H 4.29 0.2 1 568 . 71 ARG HB2 H 1.79 0.2 2 569 . 71 ARG HG2 H 1.57 0.2 2 570 . 71 ARG C C 177.1 0.5 1 571 . 71 ARG CA C 56.3 0.5 1 572 . 71 ARG CB C 30.3 0.5 1 573 . 71 ARG CG C 27.0 0.5 1 574 . 71 ARG N N 122.3 0.5 1 575 . 72 LYS H H 8.27 0.2 1 576 . 72 LYS HA H 4.25 0.2 1 577 . 72 LYS HB2 H 1.77 0.2 2 578 . 72 LYS HG2 H 1.52 0.2 2 579 . 72 LYS HD2 H 1.76 0.2 2 580 . 72 LYS HE2 H 3.07 0.2 1 581 . 72 LYS C C 176.6 0.5 1 582 . 72 LYS CA C 56.4 0.5 1 583 . 72 LYS CB C 32.2 0.5 1 584 . 72 LYS CG C 24.5 0.5 1 585 . 72 LYS N N 122.4 0.5 1 586 . 73 LYS H H 8.27 0.2 1 587 . 73 LYS HA H 4.26 0.2 1 588 . 73 LYS HB2 H 1.78 0.2 2 589 . 73 LYS HG2 H 1.54 0.2 2 590 . 73 LYS HD2 H 1.77 0.2 2 591 . 73 LYS C C 176.6 0.5 1 592 . 73 LYS CA C 56.4 0.5 1 593 . 73 LYS CB C 32.3 0.5 1 594 . 73 LYS CG C 24.5 0.5 1 595 . 73 LYS N N 122.4 0.5 1 596 . 74 MET H H 8.38 0.2 1 597 . 74 MET HA H 4.49 0.2 1 598 . 74 MET HB2 H 2.04 0.2 2 599 . 74 MET HG2 H 2.50 0.2 2 600 . 74 MET C C 176.3 0.5 1 601 . 74 MET CA C 55.1 0.5 1 602 . 74 MET CB C 32.2 0.5 1 603 . 74 MET CG C 31.9 0.5 1 604 . 74 MET N N 121.9 0.5 1 605 . 75 THR H H 8.18 0.2 1 606 . 75 THR HA H 4.31 0.2 1 607 . 75 THR HB H 4.15 0.2 1 608 . 75 THR HG2 H 1.16 0.2 1 609 . 75 THR C C 174.1 0.5 1 610 . 75 THR CA C 61.8 0.5 1 611 . 75 THR CB C 69.3 0.5 1 612 . 75 THR CG2 C 21.4 0.5 1 613 . 75 THR N N 116.4 0.5 1 614 . 76 ARG H H 8.36 0.2 1 615 . 76 ARG HA H 4.27 0.2 1 616 . 76 ARG HB2 H 1.76 0.2 2 617 . 76 ARG HG2 H 1.60 0.2 2 618 . 76 ARG C C 175.8 0.5 1 619 . 76 ARG CA C 55.7 0.5 1 620 . 76 ARG CB C 30.3 0.5 1 621 . 76 ARG CG C 26.7 0.5 1 622 . 76 ARG N N 124.1 0.5 1 623 . 77 ILE H H 8.31 0.2 1 624 . 77 ILE HA H 4.21 0.2 1 625 . 77 ILE HB H 1.83 0.2 1 626 . 77 ILE HG12 H 0.96 0.2 2 627 . 77 ILE HD1 H 0.72 0.2 1 628 . 77 ILE C C 175.8 0.5 1 629 . 77 ILE CA C 60.5 0.5 1 630 . 77 ILE CB C 38.2 0.5 1 631 . 77 ILE CG1 C 26.9 0.5 1 632 . 77 ILE CD1 C 17.2 0.5 1 633 . 77 ILE N N 123.2 0.5 1 634 . 78 THR H H 8.31 0.2 1 635 . 78 THR HA H 4.59 0.2 1 636 . 78 THR HB H 4.24 0.2 1 637 . 78 THR HG2 H 1.20 0.2 1 638 . 78 THR C C 172.8 0.5 1 639 . 78 THR CA C 59.4 0.5 1 640 . 78 THR CB C 69.2 0.5 1 641 . 78 THR N N 121.8 0.5 1 642 . 79 PRO HA H 4.45 0.2 1 643 . 79 PRO HB2 H 1.92 0.2 2 644 . 79 PRO HB3 H 2.32 0.2 2 645 . 79 PRO C C 177.0 0.5 1 646 . 79 PRO CA C 63.1 0.5 1 647 . 79 PRO CB C 31.9 0.5 1 648 . 79 PRO CG C 27.1 0.5 1 649 . 80 THR H H 8.25 0.2 1 650 . 80 THR HA H 4.34 0.2 1 651 . 80 THR HB H 4.21 0.2 1 652 . 80 THR HG2 H 1.19 0.2 1 653 . 80 THR C C 174.7 0.5 1 654 . 80 THR CA C 61.8 0.5 1 655 . 80 THR CB C 69.3 0.5 1 656 . 80 THR CG2 C 21.4 0.5 1 657 . 80 THR N N 114.4 0.5 1 658 . 81 MET H H 8.38 0.2 1 659 . 81 MET HA H 4.32 0.2 1 660 . 81 MET HB2 H 1.73 0.2 2 661 . 81 MET HG2 H 1.35 0.2 2 662 . 81 MET C C 176.1 0.5 1 663 . 81 MET CA C 55.3 0.5 1 664 . 81 MET CB C 32.2 0.5 1 665 . 81 MET CG C 31.7 0.5 1 666 . 81 MET CE C 27.2 0.5 1 667 . 81 MET N N 122.9 0.5 1 668 . 82 LYS H H 8.34 0.2 1 669 . 82 LYS HA H 4.26 0.2 1 670 . 82 LYS HB2 H 1.78 0.2 2 671 . 82 LYS HG2 H 1.37 0.2 2 672 . 82 LYS C C 176.4 0.5 1 673 . 82 LYS CA C 56.2 0.5 1 674 . 82 LYS CB C 32.4 0.5 1 675 . 82 LYS CG C 24.4 0.5 1 676 . 82 LYS CD C 27.2 0.5 1 677 . 82 LYS N N 122.9 0.5 1 678 . 83 GLU H H 8.51 0.2 1 679 . 83 GLU HA H 4.32 0.2 1 680 . 83 GLU HB2 H 1.98 0.2 2 681 . 83 GLU HG2 H 2.27 0.2 2 682 . 83 GLU C C 176.6 0.5 1 683 . 83 GLU CA C 56.5 0.5 1 684 . 83 GLU CB C 29.5 0.5 1 685 . 83 GLU N N 122.3 0.5 1 686 . 84 LYS HA H 4.31 0.2 1 687 . 84 LYS HB2 H 1.99 0.2 2 688 . 84 LYS C C 176.7 0.5 1 689 . 84 LYS CA C 56.5 0.5 1 690 . 84 LYS CB C 30.0 0.5 1 691 . 84 LYS CG C 24.4 0.5 1 692 . 84 LYS CD C 26.7 0.5 1 693 . 85 THR H H 8.19 0.2 1 694 . 85 THR HA H 4.31 0.2 1 695 . 85 THR HB H 4.22 0.2 1 696 . 85 THR HG2 H 1.20 0.2 1 697 . 85 THR C C 174.4 0.5 1 698 . 85 THR CA C 61.6 0.5 1 699 . 85 THR CB C 69.5 0.5 1 700 . 85 THR CG2 C 21.4 0.5 1 701 . 85 THR N N 115.4 0.5 1 702 . 86 ALA H H 8.36 0.2 1 703 . 86 ALA HA H 4.31 0.2 1 704 . 86 ALA HB H 1.38 0.2 1 705 . 86 ALA C C 177.7 0.5 1 706 . 86 ALA CA C 52.4 0.5 1 707 . 86 ALA CB C 18.6 0.5 1 708 . 86 ALA N N 126.3 0.5 1 709 . 87 GLU H H 8.38 0.2 1 710 . 87 GLU HA H 4.24 0.2 1 711 . 87 GLU HB2 H 1.92 0.2 2 712 . 87 GLU HG2 H 2.25 0.2 2 713 . 87 GLU C C 176.3 0.5 1 714 . 87 GLU CA C 56.3 0.5 1 715 . 87 GLU CB C 29.6 0.5 1 716 . 87 GLU CG C 35.9 0.5 1 717 . 87 GLU N N 120.0 0.5 1 718 . 88 CYS H H 8.37 0.2 1 719 . 88 CYS HA H 4.80 0.2 1 720 . 88 CYS HB2 H 2.88 0.2 2 721 . 88 CYS C C 174.2 0.5 1 722 . 88 CYS CA C 58.1 0.5 1 723 . 88 CYS CB C 27.1 0.5 1 724 . 88 CYS N N 120.6 0.5 1 725 . 89 ILE H H 8.25 0.2 1 726 . 89 ILE HA H 4.43 0.2 1 727 . 89 ILE HB H 1.83 0.2 1 728 . 89 ILE C C 174.5 0.5 1 729 . 89 ILE CA C 58.5 0.5 1 730 . 89 ILE CB C 37.9 0.5 1 731 . 89 ILE N N 125.5 0.5 1 732 . 90 PRO HA H 4.39 0.2 1 733 . 90 PRO HB2 H 1.84 0.2 2 734 . 90 PRO HB3 H 2.28 0.2 2 735 . 90 PRO C C 176.6 0.5 1 736 . 90 PRO CA C 62.9 0.5 1 737 . 90 PRO CB C 31.8 0.5 1 738 . 90 PRO CG C 27.1 0.5 1 739 . 91 LYS H H 8.50 0.2 1 740 . 91 LYS HA H 4.31 0.2 1 741 . 91 LYS HB2 H 1.76 0.2 2 742 . 91 LYS HG2 H 1.43 0.2 2 743 . 91 LYS C C 176.9 0.5 1 744 . 91 LYS CA C 56.0 0.5 1 745 . 91 LYS CB C 32.2 0.5 1 746 . 91 LYS CG C 24.4 0.5 1 747 . 91 LYS CD C 30.3 0.5 1 748 . 91 LYS CE C 40.8 0.5 1 749 . 91 LYS N N 122.1 0.5 1 750 . 92 THR H H 8.10 0.2 1 751 . 92 THR HA H 4.27 0.2 1 752 . 92 THR HB H 4.18 0.2 1 753 . 92 THR HG2 H 1.43 0.2 1 754 . 92 THR C C 174.5 0.5 1 755 . 92 THR CA C 61.4 0.5 1 756 . 92 THR CB C 69.4 0.5 1 757 . 92 THR CG2 C 21.4 0.5 1 758 . 92 THR N N 114.6 0.5 1 759 . 93 HIS H H 8.55 0.2 1 760 . 93 HIS HA H 4.69 0.2 1 761 . 93 HIS HB2 H 3.14 0.2 2 762 . 93 HIS HB3 H 3.22 0.2 2 763 . 93 HIS C C 174.4 0.5 1 764 . 93 HIS CA C 55.1 0.5 1 765 . 93 HIS CB C 28.7 0.5 1 766 . 93 HIS N N 120.5 0.5 1 767 . 94 GLU H H 8.53 0.2 1 768 . 94 GLU HA H 4.26 0.2 1 769 . 94 GLU HB2 H 1.91 0.2 2 770 . 94 GLU HB3 H 2.01 0.2 2 771 . 94 GLU HG2 H 2.22 0.2 2 772 . 94 GLU C C 176.5 0.5 1 773 . 94 GLU CA C 56.2 0.5 1 774 . 94 GLU CB C 29.5 0.5 1 775 . 94 GLU CG C 35.8 0.5 1 776 . 94 GLU N N 122.8 0.5 1 777 . 95 ARG H H 8.59 0.2 1 778 . 95 ARG HA H 4.30 0.2 1 779 . 95 ARG HB2 H 1.82 0.2 2 780 . 95 ARG HG2 H 1.74 0.2 2 781 . 95 ARG HD2 H 3.18 0.2 2 782 . 95 ARG C C 176.9 0.5 1 783 . 95 ARG CA C 56.2 0.5 1 784 . 95 ARG CB C 29.9 0.5 1 785 . 95 ARG CG C 26.8 0.5 1 786 . 95 ARG N N 122.9 0.5 1 787 . 96 GLY H H 8.56 0.2 1 788 . 96 GLY HA2 H 3.98 0.2 2 789 . 96 GLY C C 174.1 0.5 1 790 . 96 GLY CA C 45.0 0.5 1 791 . 96 GLY N N 110.6 0.5 1 792 . 97 SER H H 8.23 0.2 1 793 . 97 SER HA H 4.44 0.2 1 794 . 97 SER HB2 H 3.84 0.2 2 795 . 97 SER C C 174.5 0.5 1 796 . 97 SER CA C 58.0 0.5 1 797 . 97 SER CB C 63.6 0.5 1 798 . 97 SER N N 115.7 0.5 1 799 . 98 LYS H H 8.44 0.2 1 800 . 98 LYS HA H 4.34 0.2 1 801 . 98 LYS HB2 H 1.73 0.2 2 802 . 98 LYS HB3 H 1.81 0.2 2 803 . 98 LYS HG2 H 1.37 0.2 2 804 . 98 LYS C C 176.3 0.5 1 805 . 98 LYS CA C 55.8 0.5 1 806 . 98 LYS CB C 32.3 0.5 1 807 . 98 LYS CG C 24.3 0.5 1 808 . 98 LYS CD C 28.9 0.5 1 809 . 98 LYS CE C 41.6 0.5 1 810 . 98 LYS N N 123.1 0.5 1 811 . 99 GLU H H 8.40 0.2 1 812 . 99 GLU HA H 4.54 0.2 1 813 . 99 GLU HB2 H 1.87 0.2 2 814 . 99 GLU HB3 H 1.81 0.2 2 815 . 99 GLU HG2 H 1.37 0.2 2 816 . 99 GLU C C 174.6 0.5 1 817 . 99 GLU CA C 54.1 0.5 1 818 . 99 GLU CB C 28.9 0.5 1 819 . 99 GLU N N 123.6 0.5 1 820 . 100 PRO HA H 4.43 0.2 1 821 . 100 PRO HB2 H 1.93 0.2 2 822 . 100 PRO HB3 H 2.29 0.2 2 823 . 100 PRO C C 177.0 0.5 1 824 . 100 PRO CA C 62.9 0.5 1 825 . 100 PRO CB C 31.8 0.5 1 826 . 100 PRO CG C 27.0 0.5 1 827 . 101 SER H H 8.52 0.2 1 828 . 101 SER HA H 4.47 0.2 1 829 . 101 SER HB2 H 3.88 0.2 2 830 . 101 SER C C 174.9 0.5 1 831 . 101 SER CA C 58.1 0.5 1 832 . 101 SER CB C 63.5 0.5 1 833 . 101 SER N N 116.3 0.5 1 834 . 102 THR H H 8.19 0.2 1 835 . 102 THR HA H 4.24 0.2 1 836 . 102 THR HB H 4.24 0.2 1 837 . 102 THR HG2 H 1.16 0.2 1 838 . 102 THR C C 174.2 0.5 1 839 . 102 THR CA C 61.6 0.5 1 840 . 102 THR CB C 69.4 0.5 1 841 . 102 THR CG2 C 21.5 0.5 1 842 . 102 THR N N 116.1 0.5 1 843 . 103 LYS H H 8.31 0.2 1 844 . 103 LYS HA H 4.46 0.2 1 845 . 103 LYS HB2 H 2.04 0.2 2 846 . 103 LYS HG2 H 2.53 0.2 2 847 . 103 LYS C C 176.2 0.5 1 848 . 103 LYS CA C 55.8 0.5 1 849 . 103 LYS CB C 32.5 0.5 1 850 . 103 LYS CG C 21.3 0.5 1 851 . 103 LYS N N 123.7 0.5 1 852 . 104 GLU H H 8.44 0.2 1 853 . 104 GLU HA H 4.56 0.2 1 854 . 104 GLU HB2 H 1.90 0.2 2 855 . 104 GLU HB3 H 2.05 0.2 2 856 . 104 GLU HG2 H 2.29 0.2 2 857 . 104 GLU C C 176.2 0.5 1 858 . 104 GLU CA C 54.1 0.5 1 859 . 104 GLU CB C 28.9 0.5 1 860 . 104 GLU N N 123.9 0.5 1 861 . 105 PRO HA H 4.43 0.2 1 862 . 105 PRO HB2 H 1.92 0.2 2 863 . 105 PRO HB3 H 2.30 0.2 2 864 . 105 PRO C C 177.0 0.5 1 865 . 105 PRO CA C 62.9 0.5 1 866 . 105 PRO CB C 31.7 0.5 1 867 . 105 PRO CG C 26.9 0.5 1 868 . 105 PRO N N 116.1 0.5 1 869 . 106 SER H H 8.50 0.2 1 870 . 106 SER HA H 4.45 0.2 1 871 . 106 SER HB2 H 3.85 0.2 2 872 . 106 SER C C 174.9 0.5 1 873 . 106 SER CA C 58.1 0.5 1 874 . 106 SER CB C 63.5 0.5 1 875 . 106 SER N N 116.1 0.5 1 876 . 107 THR H H 8.10 0.2 1 877 . 107 THR HA H 4.25 0.2 1 878 . 107 THR HB H 4.17 0.2 1 879 . 107 THR HG2 H 1.09 0.2 1 880 . 107 THR C C 174.2 0.5 1 881 . 107 THR CA C 61.6 0.5 1 882 . 107 THR CB C 69.3 0.5 1 883 . 107 THR CG2 C 21.3 0.5 1 884 . 107 THR N N 115.4 0.5 1 885 . 108 HIS H H 8.50 0.2 1 886 . 108 HIS HA H 4.68 0.2 1 887 . 108 HIS HB2 H 3.14 0.2 2 888 . 108 HIS C C 175.5 0.5 1 889 . 108 HIS CA C 55.0 0.5 1 890 . 108 HIS CB C 28.9 0.5 1 891 . 108 HIS N N 121.3 0.5 1 892 . 109 ILE H H 8.26 0.2 1 893 . 109 ILE HA H 4.38 0.2 1 894 . 109 ILE HB H 1.79 0.2 1 895 . 109 ILE HG12 H 1.03 0.2 2 896 . 109 ILE HD1 H 0.80 0.2 1 897 . 109 ILE C C 174.0 0.5 1 898 . 109 ILE CA C 58.3 0.5 1 899 . 109 ILE CB C 37.8 0.5 1 900 . 109 ILE N N 125.0 0.5 1 901 . 111 PRO HA H 4.43 0.2 1 902 . 111 PRO HB2 H 1.91 0.2 2 903 . 111 PRO HB3 H 2.14 0.2 2 904 . 111 PRO C C 177.0 0.5 1 905 . 111 PRO CA C 62.4 0.5 1 906 . 111 PRO CB C 31.8 0.5 1 907 . 111 PRO CG C 26.9 0.5 1 908 . 112 LEU H H 8.35 0.2 1 909 . 112 LEU HA H 4.25 0.2 1 910 . 112 LEU HB2 H 1.56 0.2 2 911 . 112 LEU HG H 1.57 0.2 1 912 . 112 LEU C C 177.3 0.5 1 913 . 112 LEU CA C 55.1 0.5 1 914 . 112 LEU CB C 41.8 0.5 1 915 . 112 LEU CG C 26.7 0.5 1 916 . 112 LEU CD1 C 24.8 0.5 1 917 . 112 LEU N N 122.3 0.5 1 918 . 113 ASP H H 8.37 0.2 1 919 . 113 ASP HA H 4.59 0.2 1 920 . 113 ASP HB2 H 2.66 0.2 2 921 . 113 ASP C C 176.3 0.5 1 922 . 113 ASP CA C 53.7 0.5 1 923 . 113 ASP CB C 40.5 0.5 1 924 . 113 ASP N N 121.0 0.5 1 925 . 114 SER H H 8.26 0.2 1 926 . 114 SER HA H 4.39 0.2 1 927 . 114 SER HB2 H 3.87 0.2 2 928 . 114 SER C C 174.9 0.5 1 929 . 114 SER CA C 58.3 0.5 1 930 . 114 SER CB C 63.2 0.5 1 931 . 114 SER N N 116.6 0.5 1 932 . 115 LYS H H 8.39 0.2 1 933 . 115 LYS HA H 4.30 0.2 1 934 . 115 LYS HB2 H 1.82 0.2 2 935 . 115 LYS HG2 H 1.38 0.2 2 936 . 115 LYS C C 177.3 0.5 1 937 . 115 LYS CA C 56.4 0.5 1 938 . 115 LYS CB C 32.0 0.5 1 939 . 115 LYS N N 122.9 0.5 1 940 . 116 GLY H H 8.36 0.2 1 941 . 116 GLY HA2 H 3.93 0.2 2 942 . 116 GLY C C 174.1 0.5 1 943 . 116 GLY CA C 45.0 0.5 1 944 . 116 GLY N N 109.6 0.5 1 945 . 117 ALA H H 8.46 0.2 1 946 . 117 ALA HA H 4.29 0.2 1 947 . 117 ALA HB H 1.36 0.2 1 948 . 117 ALA C C 177.7 0.5 1 949 . 117 ALA CA C 52.4 0.5 1 950 . 117 ALA CB C 18.5 0.5 1 951 . 117 ALA N N 123.8 0.5 1 952 . 118 ASN H H 8.46 0.2 1 953 . 118 ASN HA H 4.73 0.2 1 954 . 118 ASN HB2 H 2.73 0.2 2 955 . 118 ASN HB3 H 2.83 0.2 2 956 . 118 ASN C C 174.7 0.5 1 957 . 118 ASN CA C 52.8 0.5 1 958 . 118 ASN CB C 38.3 0.5 1 959 . 118 ASN N N 117.4 0.5 1 960 . 119 SER H H 8.18 0.2 1 961 . 119 SER HA H 4.47 0.2 1 962 . 119 SER HB2 H 3.84 0.2 2 963 . 119 SER C C 173.5 0.5 1 964 . 119 SER CA C 58.1 0.5 1 965 . 119 SER CB C 63.5 0.5 1 966 . 119 SER N N 116.4 0.5 1 967 . 120 VAL H H 7.77 0.2 1 968 . 120 VAL HA H 4.04 0.2 1 969 . 120 VAL HB H 2.06 0.2 1 970 . 120 VAL HG1 H 0.83 0.2 2 971 . 120 VAL C C 172.5 0.5 1 972 . 120 VAL CA C 63.3 0.5 1 973 . 120 VAL CB C 32.5 0.5 1 974 . 120 VAL N N 125.3 0.5 1 stop_ save_