data_5504 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N chemical shift assignments of the SH2 domain of the Csk homologous kinase ; _BMRB_accession_number 5504 _BMRB_flat_file_name bmr5504.str _Entry_type original _Submission_date 2002-08-20 _Accession_date 2002-08-21 _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 Mulhern Terrence D. . 2 To Catherine . . 3 Cheng Heung-Chin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 732 "13C chemical shifts" 352 "15N chemical shifts" 122 "coupling constants" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-12-23 original author . stop_ _Original_release_date 2002-12-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 13C and 15N chemical shift assignments of the SH2 domain of the Csk homologous kinase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mulhern Terrence D. . 2 To Catherine . . 3 Cheng Heung-Chin . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 24 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 363 _Page_last 364 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_system_CHK _Saveframe_category molecular_system _Mol_system_name 'Csk homologous kinase SH2 domain' _Abbreviation_common CHK _Enzyme_commission_number 2.7.1.112 loop_ _Mol_system_component_name _Mol_label 'CHK SH2 subunit 1' $CHK_SH2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function kinase stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CHK_SH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Csk homologous kinase Src homology-2 domain' _Abbreviation_common 'CHK SH2' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 123 _Mol_residue_sequence ; GPLGSALSTDPKLSLMPWFH GKISGQEAIQQLQPPEDGLF LVRESARHPGDYVLCVSFGR DVIHYRVLHRDGHLTIDEAV CFCNLMDMVEHYTRDKGAIC TKLVKPKRKQGAKSAEEELA KAG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 64 GLY 2 65 PRO 3 66 LEU 4 67 GLY 5 68 SER 6 69 ALA 7 70 LEU 8 71 SER 9 72 THR 10 73 ASP 11 74 PRO 12 75 LYS 13 76 LEU 14 77 SER 15 78 LEU 16 79 MET 17 80 PRO 18 81 TRP 19 82 PHE 20 83 HIS 21 84 GLY 22 85 LYS 23 86 ILE 24 87 SER 25 88 GLY 26 89 GLN 27 90 GLU 28 91 ALA 29 92 ILE 30 93 GLN 31 94 GLN 32 95 LEU 33 96 GLN 34 97 PRO 35 98 PRO 36 99 GLU 37 100 ASP 38 101 GLY 39 102 LEU 40 103 PHE 41 104 LEU 42 105 VAL 43 106 ARG 44 107 GLU 45 108 SER 46 109 ALA 47 110 ARG 48 111 HIS 49 112 PRO 50 113 GLY 51 114 ASP 52 115 TYR 53 116 VAL 54 117 LEU 55 118 CYS 56 119 VAL 57 120 SER 58 121 PHE 59 122 GLY 60 123 ARG 61 124 ASP 62 125 VAL 63 126 ILE 64 127 HIS 65 128 TYR 66 129 ARG 67 130 VAL 68 131 LEU 69 132 HIS 70 133 ARG 71 134 ASP 72 135 GLY 73 136 HIS 74 137 LEU 75 138 THR 76 139 ILE 77 140 ASP 78 141 GLU 79 142 ALA 80 143 VAL 81 144 CYS 82 145 PHE 83 146 CYS 84 147 ASN 85 148 LEU 86 149 MET 87 150 ASP 88 151 MET 89 152 VAL 90 153 GLU 91 154 HIS 92 155 TYR 93 156 THR 94 157 ARG 95 158 ASP 96 159 LYS 97 160 GLY 98 161 ALA 99 162 ILE 100 163 CYS 101 164 THR 102 165 LYS 103 166 LEU 104 167 VAL 105 168 LYS 106 169 PRO 107 170 LYS 108 171 ARG 109 172 LYS 110 173 GLN 111 174 GLY 112 175 ALA 113 176 LYS 114 177 SER 115 178 ALA 116 179 GLU 117 180 GLU 118 181 GLU 119 182 LEU 120 183 ALA 121 184 LYS 122 185 ALA 123 186 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value DBJ BAA08199 "ctk [Mus musculus]" 95.93 465 98.31 100.00 3.26e-77 DBJ BAB28926 "unnamed protein product [Mus musculus]" 95.93 465 98.31 100.00 3.40e-77 EMBL CAA58806 "HYL tyrosine kinase [Mus musculus]" 95.93 465 98.31 100.00 4.04e-77 GB AAA18829 "Ctk [Mus musculus]" 97.56 465 97.50 99.17 6.95e-78 GB AAA64524 "non-receptor protein kinase [Rattus norvegicus]" 95.93 467 100.00 100.00 4.14e-78 GB AAB33566 "nonreceptor protein-tyrosine kinase [Mus sp.]" 95.93 511 98.31 100.00 1.15e-76 GB AAB59677 "tyrosine protein kinase [Mus musculus domesticus]" 95.93 505 98.31 100.00 8.47e-77 GB AAH87726 "Megakaryocyte-associated tyrosine kinase [Rattus norvegicus]" 95.93 467 100.00 100.00 4.14e-78 REF NP_001272782 "megakaryocyte-associated tyrosine-protein kinase isoform 2 [Mus musculus]" 95.93 466 98.31 100.00 3.34e-77 REF NP_001272783 "megakaryocyte-associated tyrosine-protein kinase isoform 3 [Mus musculus]" 95.93 465 98.31 100.00 3.26e-77 REF NP_001272784 "megakaryocyte-associated tyrosine-protein kinase isoform 3 [Mus musculus]" 95.93 465 98.31 100.00 3.26e-77 REF NP_034898 "megakaryocyte-associated tyrosine-protein kinase isoform 1 [Mus musculus]" 95.93 505 98.31 100.00 8.47e-77 REF NP_068631 "megakaryocyte-associated tyrosine-protein kinase [Rattus norvegicus]" 95.93 467 100.00 100.00 4.14e-78 SP P41242 "RecName: Full=Megakaryocyte-associated tyrosine-protein kinase; AltName: Full=Protein kinase NTK; AltName: Full=Tyrosine-protei" 97.56 505 97.50 99.17 1.72e-77 SP P41243 "RecName: Full=Megakaryocyte-associated tyrosine-protein kinase; AltName: Full=Protein kinase BATK; AltName: Full=Tyrosine-prote" 95.93 467 100.00 100.00 4.14e-78 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CHK_SH2 Rat 10116 Eukaryota Metazoa Rattus norvegicus 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 $CHK_SH2 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CHK_SH2 0.5 mM '[U-99% 13C; U-99% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CHK_SH2 0.2 mM '[U-99% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CHK_SH2 0.2 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-1H_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H DQF-COSY' _Sample_label . save_ save_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _Sample_label . save_ save_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _Sample_label . save_ save_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label . save_ save_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HNHB_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HN(CA)CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_CBCANH_10 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_CBCA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_H(CCO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H DQF-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 n/a temperature 298 0.5 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'CHK SH2 subunit 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 . 2 PRO CA C 64.124 0.05 . 2 . 2 PRO HA H 4.505 0.02 . 3 . 2 PRO CB C 31.704 0.05 . 4 . 2 PRO HB2 H 2.326 0.02 . 5 . 2 PRO HB3 H 1.960 0.02 . 6 . 2 PRO HG2 H 2.039 0.02 1 7 . 2 PRO HG3 H 2.039 0.02 1 8 . 2 PRO HD2 H 3.589 0.02 1 9 . 2 PRO HD3 H 3.589 0.02 1 10 . 2 PRO C C 176.523 0.05 . 11 . 3 LEU N N 122.364 0.05 . 12 . 3 LEU H H 8.581 0.02 . 13 . 3 LEU CA C 55.190 0.05 . 14 . 3 LEU HA H 4.391 0.02 . 15 . 3 LEU CB C 42.358 0.05 . 16 . 3 LEU HB2 H 1.699 0.02 1 17 . 3 LEU HB3 H 1.699 0.02 1 18 . 3 LEU HG H 1.649 0.02 . 19 . 3 LEU HD1 H 0.953 0.02 1 20 . 3 LEU HD2 H 0.898 0.02 1 21 . 3 LEU C C 177.985 0.05 . 22 . 4 GLY N N 109.897 0.05 . 23 . 4 GLY H H 8.452 0.02 . 24 . 4 GLY CA C 45.566 0.05 . 25 . 4 GLY HA2 H 4.184 0.02 1 26 . 4 GLY HA3 H 4.184 0.02 1 27 . 4 GLY C C 174.312 0.05 . 28 . 5 SER N N 115.775 0.05 . 29 . 5 SER H H 8.256 0.02 . 30 . 5 SER CA C 60.221 0.05 . 31 . 5 SER HA H 4.540 0.02 . 32 . 5 SER CB C 64.470 0.05 . 33 . 5 SER HB2 H 3.944 0.02 . 34 . 5 SER HB3 H 3.887 0.02 . 35 . 5 SER C C 174.445 0.05 . 36 . 6 ALA N N 125.883 0.05 . 37 . 6 ALA H H 8.426 0.02 . 38 . 6 ALA CA C 52.584 0.05 . 39 . 6 ALA HA H 4.241 0.02 . 40 . 6 ALA HB H 1.462 0.02 1 41 . 6 ALA CB C 18.899 0.05 . 42 . 6 ALA C C 177.513 0.05 . 43 . 7 LEU N N 120.692 0.05 . 44 . 7 LEU H H 8.219 0.02 . 45 . 7 LEU CA C 55.190 0.05 . 46 . 7 LEU HA H 4.361 0.02 . 47 . 7 LEU CB C 42.559 0.05 . 48 . 7 LEU HB2 H 1.662 0.02 1 49 . 7 LEU HB3 H 1.662 0.02 1 50 . 7 LEU HG H 1.698 0.02 . 51 . 7 LEU HD1 H 0.957 0.02 1 52 . 7 LEU HD2 H 0.957 0.02 1 53 . 7 LEU C C 177.567 0.05 . 54 . 8 SER N N 116.118 0.05 . 55 . 8 SER H H 8.304 0.02 . 56 . 8 SER CA C 58.198 0.05 . 57 . 8 SER HA H 4.558 0.02 . 58 . 8 SER CB C 63.812 0.05 . 59 . 8 SER HB2 H 4.022 0.02 . 60 . 8 SER HB3 H 3.906 0.02 . 61 . 8 SER C C 174.647 0.05 . 62 . 9 THR N N 116.082 0.05 . 63 . 9 THR H H 8.144 0.02 . 64 . 9 THR CA C 61.807 0.05 . 65 . 9 THR HA H 4.343 0.02 . 66 . 9 THR CB C 69.827 0.05 . 67 . 9 THR HB H 4.235 0.02 . 68 . 9 THR HG2 H 1.224 0.02 1 69 . 9 THR C C 174.009 0.05 . 70 . 10 ASP N N 125.135 0.05 . 71 . 10 ASP H H 8.326 0.02 . 72 . 10 ASP CA C 52.183 0.05 . 73 . 10 ASP HA H 4.861 0.02 . 74 . 10 ASP CB C 41.757 0.05 . 75 . 10 ASP HB2 H 2.759 0.02 . 76 . 10 ASP HB3 H 2.633 0.02 . 77 . 10 ASP C C 175.302 0.05 . 78 . 11 PRO CA C 57.323 0.05 . 79 . 11 PRO HA H 4.389 0.02 . 80 . 11 PRO CB C 30.251 0.05 . 81 . 11 PRO HB2 H 2.348 0.02 . 82 . 11 PRO HB3 H 2.270 0.02 . 83 . 11 PRO HG2 H 2.085 0.02 . 84 . 11 PRO HG3 H 1.952 0.02 . 85 . 11 PRO HD2 H 3.974 0.02 . 86 . 11 PRO HD3 H 3.910 0.02 . 87 . 11 PRO C C 177.228 0.05 . 88 . 12 LYS N N 118.740 0.05 . 89 . 12 LYS H H 8.336 0.02 . 90 . 12 LYS CA C 57.616 0.05 . 91 . 12 LYS HA H 4.105 0.02 . 92 . 12 LYS CB C 32.328 0.05 . 93 . 12 LYS HB2 H 2.048 0.02 . 94 . 12 LYS HB3 H 1.791 0.02 . 95 . 12 LYS HG2 H 1.036 0.02 1 96 . 12 LYS HG3 H 1.036 0.02 1 97 . 12 LYS HD2 H 1.489 0.02 1 98 . 12 LYS HD3 H 1.489 0.02 1 99 . 12 LYS HE2 H 2.951 0.02 1 100 . 12 LYS HE3 H 2.951 0.02 1 101 . 12 LYS C C 178.225 0.05 . 102 . 13 LEU N N 120.499 0.05 . 103 . 13 LEU H H 7.744 0.02 . 104 . 13 LEU CA C 57.305 0.05 . 105 . 13 LEU HA H 3.782 0.02 . 106 . 13 LEU CB C 41.356 0.05 . 107 . 13 LEU HB2 H 1.354 0.02 . 108 . 13 LEU HB3 H 1.118 0.02 . 109 . 13 LEU HG H 1.024 0.02 . 110 . 13 LEU HD1 H 0.565 0.02 1 111 . 13 LEU HD2 H 0.477 0.02 1 112 . 13 LEU C C 178.493 0.05 . 113 . 14 SER N N 110.831 0.05 . 114 . 14 SER H H 7.719 0.02 . 115 . 14 SER CA C 60.604 0.05 . 116 . 14 SER HA H 4.190 0.02 . 117 . 14 SER CB C 63.010 0.05 . 118 . 14 SER HB2 H 3.915 0.02 1 119 . 14 SER HB3 H 3.915 0.02 1 120 . 14 SER C C 175.081 0.05 . 121 . 15 LEU N N 119.608 0.05 . 122 . 15 LEU H H 7.361 0.02 . 123 . 15 LEU CA C 54.388 0.05 . 124 . 15 LEU HA H 4.322 0.02 . 125 . 15 LEU CB C 42.358 0.05 . 126 . 15 LEU HB2 H 1.739 0.02 . 127 . 15 LEU HB3 H 1.696 0.02 . 128 . 15 LEU HG H 1.654 0.02 . 129 . 15 LEU HD1 H 0.913 0.02 1 130 . 15 LEU HD2 H 0.832 0.02 1 131 . 15 LEU C C 177.682 0.05 . 132 . 16 MET N N 119.514 0.05 . 133 . 16 MET H H 7.683 0.02 . 134 . 16 MET CA C 51.180 0.05 . 135 . 16 MET HA H 3.980 0.02 . 136 . 16 MET CB C 31.731 0.05 . 137 . 16 MET HB2 H 2.137 0.02 . 138 . 16 MET HB3 H 2.052 0.02 . 139 . 16 MET HG2 H 2.512 0.02 . 140 . 16 MET HG3 H 2.453 0.02 . 141 . 16 MET HE H 2.012 0.02 1 142 . 16 MET C C 176.133 0.05 . 143 . 17 PRO CA C 64.735 0.05 . 144 . 17 PRO HA H 3.789 0.02 . 145 . 17 PRO CB C 32.223 0.05 . 146 . 17 PRO HB2 H 2.244 0.02 . 147 . 17 PRO HB3 H 2.022 0.02 . 148 . 17 PRO HG2 H 2.379 0.02 . 149 . 17 PRO HG3 H 1.407 0.02 . 150 . 17 PRO HD2 H 4.468 0.02 . 151 . 17 PRO HD3 H -0.257 0.02 . 152 . 17 PRO C C 175.087 0.05 . 153 . 18 TRP N N 106.704 0.05 . 154 . 18 TRP H H 5.865 0.02 . 155 . 18 TRP CA C 52.784 0.05 . 156 . 18 TRP HA H 4.766 0.02 . 157 . 18 TRP CB C 30.801 0.05 . 158 . 18 TRP HB2 H 3.539 0.02 . 159 . 18 TRP HB3 H 2.707 0.02 . 160 . 18 TRP NE1 N 134.901 0.05 . 161 . 18 TRP HD1 H 7.437 0.02 . 162 . 18 TRP HE3 H 6.814 0.02 . 163 . 18 TRP HE1 H 11.209 0.02 . 164 . 18 TRP HZ3 H 7.422 0.02 . 165 . 18 TRP HZ2 H 7.672 0.02 . 166 . 18 TRP HH2 H 6.768 0.02 . 167 . 18 TRP C C 176.217 0.05 . 168 . 19 PHE N N 123.750 0.05 . 169 . 19 PHE H H 7.657 0.02 . 170 . 19 PHE CA C 57.997 0.05 . 171 . 19 PHE HA H 5.415 0.02 . 172 . 19 PHE CB C 38.865 0.05 . 173 . 19 PHE HB2 H 3.137 0.02 . 174 . 19 PHE HB3 H 2.540 0.02 . 175 . 19 PHE HZ H 7.876 0.02 . 176 . 19 PHE HD1 H 7.200 0.02 1 177 . 19 PHE HD2 H 7.200 0.02 1 178 . 19 PHE HE1 H 7.424 0.02 1 179 . 19 PHE HE2 H 7.424 0.02 1 180 . 19 PHE C C 174.898 0.05 . 181 . 20 HIS N N 126.912 0.05 . 182 . 20 HIS H H 9.097 0.02 . 183 . 20 HIS CA C 56.594 0.05 . 184 . 20 HIS HA H 4.354 0.02 . 185 . 20 HIS CB C 33.560 0.05 . 186 . 20 HIS HB2 H 3.284 0.02 . 187 . 20 HIS HB3 H 2.618 0.02 . 188 . 20 HIS HD2 H 7.133 0.02 . 189 . 20 HIS HE1 H 7.441 0.02 . 190 . 20 HIS C C 174.988 0.05 . 191 . 21 GLY N N 103.366 0.05 . 192 . 21 GLY H H 5.295 0.02 . 193 . 21 GLY CA C 46.970 0.05 . 194 . 21 GLY HA2 H 3.849 0.02 . 195 . 21 GLY HA3 H 3.417 0.02 . 196 . 21 GLY C C 174.356 0.05 . 197 . 22 LYS N N 127.648 0.05 . 198 . 22 LYS H H 8.758 0.02 . 199 . 22 LYS CA C 56.193 0.05 . 200 . 22 LYS HA H 4.783 0.02 . 201 . 22 LYS CB C 30.929 0.05 . 202 . 22 LYS HB2 H 1.880 0.02 . 203 . 22 LYS HB3 H 1.715 0.02 . 204 . 22 LYS HG2 H 1.407 0.02 . 205 . 22 LYS HG3 H 1.208 0.02 . 206 . 22 LYS HD2 H 1.433 0.02 1 207 . 22 LYS HD3 H 1.433 0.02 1 208 . 22 LYS HE2 H 3.018 0.02 1 209 . 22 LYS HE3 H 3.018 0.02 1 210 . 22 LYS C C 175.940 0.05 . 211 . 23 ILE N N 118.061 0.05 . 212 . 23 ILE H H 7.520 0.02 . 213 . 23 ILE CA C 59.602 0.05 . 214 . 23 ILE HA H 4.761 0.02 . 215 . 23 ILE CB C 40.754 0.05 . 216 . 23 ILE HB H 2.049 0.02 . 217 . 23 ILE HG2 H 1.042 0.02 1 218 . 23 ILE HG12 H 0.881 0.02 1 219 . 23 ILE HG13 H 0.881 0.02 1 220 . 23 ILE HD1 H 0.755 0.02 1 221 . 23 ILE C C 175.662 0.05 . 222 . 24 SER N N 119.930 0.05 . 223 . 24 SER H H 9.215 0.02 . 224 . 24 SER CA C 57.195 0.05 . 225 . 24 SER HA H 4.641 0.02 . 226 . 24 SER CB C 66.018 0.05 . 227 . 24 SER HB2 H 4.386 0.02 . 228 . 24 SER HB3 H 4.015 0.02 . 229 . 24 SER C C 175.616 0.05 . 230 . 25 GLY N N 108.827 0.05 . 231 . 25 GLY H H 9.391 0.02 . 232 . 25 GLY CA C 47.972 0.05 . 233 . 25 GLY HA2 H 4.014 0.02 . 234 . 25 GLY HA3 H 3.692 0.02 . 235 . 25 GLY C C 176.101 0.05 . 236 . 26 GLN N N 119.695 0.05 . 237 . 26 GLN H H 8.235 0.02 . 238 . 26 GLN CA C 59.000 0.05 . 239 . 26 GLN HA H 4.098 0.02 . 240 . 26 GLN CB C 28.122 0.05 . 241 . 26 GLN HB2 H 2.012 0.02 . 242 . 26 GLN HB3 H 1.541 0.02 . 243 . 26 GLN HG2 H 2.437 0.02 . 244 . 26 GLN HG3 H 2.130 0.02 . 245 . 26 GLN NE2 N 112.227 0.05 . 246 . 26 GLN HE21 H 7.529 0.02 . 247 . 26 GLN HE22 H 6.864 0.02 . 248 . 26 GLN C C 179.026 0.05 . 249 . 27 GLU N N 121.174 0.05 . 250 . 27 GLU H H 8.009 0.02 . 251 . 27 GLU CA C 56.794 0.05 . 252 . 27 GLU HA H 4.097 0.02 . 253 . 27 GLU CB C 29.927 0.05 . 254 . 27 GLU HB2 H 2.103 0.02 . 255 . 27 GLU HB3 H 2.007 0.02 . 256 . 27 GLU HG2 H 2.337 0.02 1 257 . 27 GLU HG3 H 2.337 0.02 1 258 . 27 GLU C C 179.194 0.05 . 259 . 28 ALA N N 122.243 0.05 . 260 . 28 ALA H H 8.418 0.02 . 261 . 28 ALA CA C 55.190 0.05 . 262 . 28 ALA HA H 3.717 0.02 . 263 . 28 ALA HB H 1.535 0.02 1 264 . 28 ALA CB C 19.701 0.05 . 265 . 28 ALA C C 178.533 0.05 . 266 . 29 ILE N N 116.357 0.05 . 267 . 29 ILE H H 7.827 0.02 . 268 . 29 ILE CA C 65.416 0.05 . 269 . 29 ILE HA H 3.553 0.02 . 270 . 29 ILE CB C 38.549 0.05 . 271 . 29 ILE HB H 1.990 0.02 . 272 . 29 ILE HG2 H 1.021 0.02 1 273 . 29 ILE HG12 H 2.004 0.02 1 274 . 29 ILE HG13 H 2.004 0.02 1 275 . 29 ILE HD1 H 0.909 0.02 1 276 . 29 ILE C C 178.531 0.05 . 277 . 30 GLN N N 116.863 0.05 . 278 . 30 GLN H H 7.465 0.02 . 279 . 30 GLN CA C 57.797 0.05 . 280 . 30 GLN HA H 3.985 0.02 . 281 . 30 GLN CB C 28.323 0.05 . 282 . 30 GLN HB2 H 2.171 0.02 1 283 . 30 GLN HB3 H 2.171 0.02 1 284 . 30 GLN HG2 H 2.509 0.02 . 285 . 30 GLN HG3 H 2.436 0.02 . 286 . 30 GLN NE2 N 111.726 0.05 . 287 . 30 GLN HE21 H 7.437 0.02 . 288 . 30 GLN HE22 H 6.862 0.02 . 289 . 30 GLN C C 178.487 0.05 . 290 . 31 GLN N N 116.147 0.05 . 291 . 31 GLN H H 7.946 0.02 . 292 . 31 GLN CA C 57.199 0.05 . 293 . 31 GLN HA H 4.022 0.02 . 294 . 31 GLN CB C 29.343 0.05 . 295 . 31 GLN HB2 H 2.235 0.02 . 296 . 31 GLN HB3 H 2.006 0.02 . 297 . 31 GLN HG2 H 2.604 0.02 1 298 . 31 GLN HG3 H 2.604 0.02 1 299 . 31 GLN NE2 N 114.234 0.05 . 300 . 31 GLN HE21 H 7.703 0.02 . 301 . 31 GLN HE22 H 6.896 0.02 . 302 . 31 GLN C C 177.764 0.05 . 303 . 32 LEU N N 121.617 0.05 . 304 . 32 LEU H H 7.200 0.02 . 305 . 32 LEU CA C 52.958 0.05 . 306 . 32 LEU HA H 4.332 0.02 . 307 . 32 LEU CB C 39.551 0.05 . 308 . 32 LEU HB2 H 1.692 0.02 1 309 . 32 LEU HB3 H 1.692 0.02 1 310 . 32 LEU C C 173.342 0.05 . 311 . 32 LEU HG H 1.428 0.02 . 312 . 32 LEU HD1 H 0.638 0.02 1 313 . 32 LEU HD2 H 0.497 0.02 1 314 . 33 GLN N N 113.958 0.05 . 315 . 33 GLN H H 7.183 0.02 . 316 . 33 GLN CA C 51.381 0.05 . 317 . 33 GLN HA H 4.358 0.02 . 318 . 33 GLN CB C 30.729 0.05 . 319 . 33 GLN HB2 H 1.615 0.02 1 320 . 33 GLN HB3 H 1.615 0.02 1 321 . 33 GLN HG2 H 2.031 0.02 1 322 . 33 GLN HG3 H 2.031 0.02 1 323 . 33 GLN NE2 N 112.307 0.05 . 324 . 33 GLN HE21 H 7.233 0.02 . 325 . 33 GLN HE22 H 6.853 0.02 . 326 . 33 GLN C C 174.827 0.05 . 327 . 34 PRO HA H 4.548 0.02 . 328 . 34 PRO HB2 H 2.412 0.02 . 329 . 34 PRO HB3 H 1.853 0.02 . 330 . 34 PRO HG2 H 2.142 0.02 . 331 . 34 PRO HG3 H 1.949 0.02 . 332 . 34 PRO HD2 H 4.121 0.02 1 333 . 34 PRO HD3 H 4.121 0.02 1 334 . 35 PRO CA C 63.561 0.05 . 335 . 35 PRO HA H 4.190 0.02 . 336 . 35 PRO CB C 32.489 0.05 . 337 . 35 PRO HB2 H 2.281 0.02 . 338 . 35 PRO HB3 H 2.019 0.02 . 339 . 35 PRO HG2 H 1.782 0.02 1 340 . 35 PRO HG3 H 1.782 0.02 1 341 . 35 PRO HD2 H 3.589 0.02 1 342 . 35 PRO HD3 H 3.589 0.02 1 343 . 35 PRO C C 179.334 0.05 . 344 . 36 GLU N N 121.560 0.05 . 345 . 36 GLU H H 7.170 0.02 . 346 . 36 GLU CA C 56.135 0.05 . 347 . 36 GLU HA H 4.266 0.02 . 348 . 36 GLU CB C 33.099 0.05 . 349 . 36 GLU HB2 H 1.974 0.02 1 350 . 36 GLU HB3 H 1.974 0.02 1 351 . 36 GLU HG2 H 2.139 0.02 1 352 . 36 GLU HG3 H 2.139 0.02 1 353 . 36 GLU C C 174.708 0.05 . 354 . 37 ASP N N 126.304 0.05 . 355 . 37 ASP H H 8.952 0.02 . 356 . 37 ASP CA C 56.015 0.05 . 357 . 37 ASP HA H 4.831 0.02 . 358 . 37 ASP CB C 39.752 0.05 . 359 . 37 ASP HB2 H 2.808 0.02 . 360 . 37 ASP HB3 H 2.777 0.02 . 361 . 37 ASP C C 178.447 0.05 . 362 . 38 GLY N N 109.666 0.05 . 363 . 38 GLY H H 9.266 0.02 . 364 . 38 GLY CA C 46.168 0.05 . 365 . 38 GLY HA2 H 4.553 0.02 . 366 . 38 GLY HA3 H 3.554 0.02 . 367 . 38 GLY C C 174.778 0.05 . 368 . 39 LEU N N 127.311 0.05 . 369 . 39 LEU H H 8.198 0.02 . 370 . 39 LEU CA C 54.990 0.05 . 371 . 39 LEU HA H 5.618 0.02 . 372 . 39 LEU CB C 44.564 0.05 . 373 . 39 LEU HB2 H 2.160 0.02 1 374 . 39 LEU HB3 H 2.160 0.02 1 375 . 39 LEU HG H 1.529 0.02 . 376 . 39 LEU HD1 H 0.870 0.02 1 377 . 39 LEU HD2 H 0.870 0.02 1 378 . 39 LEU C C 176.812 0.05 . 379 . 40 PHE N N 122.665 0.05 . 380 . 40 PHE H H 8.369 0.02 . 381 . 40 PHE CA C 56.027 0.05 . 382 . 40 PHE HA H 6.095 0.02 . 383 . 40 PHE CB C 44.954 0.05 . 384 . 40 PHE HB2 H 3.121 0.02 . 385 . 40 PHE HB3 H 2.789 0.02 . 386 . 40 PHE HD1 H 7.589 0.02 . 387 . 40 PHE HE1 H 6.804 0.02 . 388 . 40 PHE HZ H 6.534 0.02 . 389 . 40 PHE HE2 H 6.739 0.02 . 390 . 40 PHE HD2 H 6.202 0.02 . 391 . 40 PHE C C 172.020 0.05 . 392 . 41 LEU N N 113.467 0.05 . 393 . 41 LEU H H 9.075 0.02 . 394 . 41 LEU CA C 54.589 0.05 . 395 . 41 LEU HA H 4.987 0.02 . 396 . 41 LEU CB C 44.862 0.05 . 397 . 41 LEU HB2 H 1.777 0.02 1 398 . 41 LEU HB3 H 1.777 0.02 1 399 . 41 LEU HG H 1.662 0.02 . 400 . 41 LEU HD1 H 0.592 0.02 1 401 . 41 LEU HD2 H 0.105 0.02 1 402 . 41 LEU C C 174.628 0.05 . 403 . 42 VAL N N 119.610 0.05 . 404 . 42 VAL H H 9.469 0.02 . 405 . 42 VAL CA C 61.005 0.05 . 406 . 42 VAL HA H 5.442 0.02 . 407 . 42 VAL CB C 35.140 0.05 . 408 . 42 VAL HB H 2.472 0.02 . 409 . 42 VAL HG1 H 1.348 0.02 1 410 . 42 VAL HG2 H 1.020 0.02 1 411 . 42 VAL C C 173.568 0.05 . 412 . 43 ARG N N 124.045 0.05 . 413 . 43 ARG H H 9.379 0.02 . 414 . 43 ARG CA C 52.383 0.05 . 415 . 43 ARG HA H 5.362 0.02 . 416 . 43 ARG CB C 34.833 0.05 . 417 . 43 ARG HB2 H 2.305 0.02 . 418 . 43 ARG HB3 H 1.291 0.02 . 419 . 43 ARG HG2 H 1.730 0.02 . 420 . 43 ARG HG3 H 1.372 0.02 . 421 . 43 ARG HD2 H 4.380 0.02 . 422 . 43 ARG HD3 H 2.928 0.02 . 423 . 43 ARG C C 173.901 0.05 . 424 . 44 GLU N N 122.331 0.05 . 425 . 44 GLU H H 8.477 0.02 . 426 . 44 GLU CA C 55.305 0.05 . 427 . 44 GLU HA H 4.851 0.02 . 428 . 44 GLU CB C 32.533 0.05 . 429 . 44 GLU HB2 H 1.951 0.02 1 430 . 44 GLU HB3 H 1.951 0.02 1 431 . 44 GLU HG2 H 2.559 0.02 . 432 . 44 GLU HG3 H 2.225 0.02 . 433 . 44 GLU C C 175.296 0.05 . 434 . 45 SER N N 116.263 0.05 . 435 . 45 SER H H 8.056 0.02 . 436 . 45 SER CA C 57.596 0.05 . 437 . 45 SER HA H 4.467 0.02 . 438 . 45 SER CB C 63.612 0.05 . 439 . 45 SER HB2 H 3.973 0.02 . 440 . 45 SER HB3 H 3.706 0.02 . 441 . 45 SER C C 175.345 0.05 . 442 . 46 ALA N N 131.586 0.05 . 443 . 46 ALA H H 9.689 0.02 . 444 . 46 ALA CA C 53.473 0.05 . 445 . 46 ALA HA H 4.790 0.02 . 446 . 46 ALA CB C 19.478 0.05 . 447 . 46 ALA HB H 1.430 0.02 1 448 . 46 ALA C C 177.953 0.05 . 449 . 47 ARG N N 117.703 0.05 . 450 . 47 ARG H H 8.345 0.02 . 451 . 47 ARG CA C 57.362 0.05 . 452 . 47 ARG HA H 4.039 0.02 . 453 . 47 ARG CB C 31.176 0.05 . 454 . 47 ARG HB2 H 1.648 0.02 1 455 . 47 ARG HB3 H 1.648 0.02 1 456 . 47 ARG HG2 H 1.427 0.02 1 457 . 47 ARG HG3 H 1.427 0.02 1 458 . 47 ARG HD2 H 3.135 0.02 1 459 . 47 ARG HD3 H 3.135 0.02 1 460 . 47 ARG C C 176.211 0.05 . 461 . 48 HIS N N 118.292 0.05 . 462 . 48 HIS H H 7.823 0.02 . 463 . 48 HIS CA C 52.183 0.05 . 464 . 48 HIS HA H 4.964 0.02 . 465 . 48 HIS CB C 29.526 0.05 . 466 . 48 HIS HB2 H 3.040 0.02 1 467 . 48 HIS HB3 H 3.040 0.02 1 468 . 48 HIS HD2 H 7.014 0.02 . 469 . 48 HIS HE1 H 7.939 0.02 . 470 . 48 HIS C C 170.554 0.05 . 471 . 49 PRO CA C 64.735 0.05 . 472 . 49 PRO HA H 4.375 0.02 . 473 . 49 PRO CB C 32.223 0.05 . 474 . 49 PRO HB2 H 2.323 0.02 . 475 . 49 PRO HB3 H 2.054 0.02 . 476 . 49 PRO HG2 H 1.891 0.02 1 477 . 49 PRO HG3 H 1.891 0.02 1 478 . 49 PRO HD2 H 3.979 0.02 . 479 . 49 PRO HD3 H 3.614 0.02 . 480 . 49 PRO C C 175.054 0.05 . 481 . 50 GLY N N 114.967 0.05 . 482 . 50 GLY H H 9.420 0.02 . 483 . 50 GLY CA C 45.165 0.05 . 484 . 50 GLY HA2 H 3.409 0.02 . 485 . 50 GLY HA3 H 4.244 0.02 . 486 . 50 GLY C C 172.794 0.05 . 487 . 51 ASP N N 119.948 0.05 . 488 . 51 ASP H H 7.937 0.02 . 489 . 51 ASP CA C 52.985 0.05 . 490 . 51 ASP HA H 5.140 0.02 . 491 . 51 ASP CB C 41.155 0.05 . 492 . 51 ASP HB2 H 3.099 0.02 . 493 . 51 ASP HB3 H 2.946 0.02 . 494 . 51 ASP C C 175.937 0.05 . 495 . 52 TYR N N 118.205 0.05 . 496 . 52 TYR H H 8.745 0.02 . 497 . 52 TYR CA C 56.594 0.05 . 498 . 52 TYR HA H 5.521 0.02 . 499 . 52 TYR CB C 41.692 0.05 . 500 . 52 TYR HB2 H 3.266 0.02 . 501 . 52 TYR HB3 H 2.581 0.02 . 502 . 52 TYR HE1 H 6.876 0.02 1 503 . 52 TYR HE2 H 6.876 0.02 1 504 . 52 TYR HD1 H 7.067 0.02 1 505 . 52 TYR HD2 H 7.067 0.02 1 506 . 52 TYR C C 174.706 0.05 . 507 . 53 VAL N N 120.701 0.05 . 508 . 53 VAL H H 9.399 0.02 . 509 . 53 VAL CA C 61.607 0.05 . 510 . 53 VAL HA H 4.947 0.02 . 511 . 53 VAL CB C 35.541 0.05 . 512 . 53 VAL HB H 1.874 0.02 . 513 . 53 VAL HG1 H 1.061 0.02 1 514 . 53 VAL HG2 H 0.899 0.02 1 515 . 53 VAL C C 174.735 0.05 . 516 . 54 LEU N N 129.853 0.05 . 517 . 54 LEU H H 9.372 0.02 . 518 . 54 LEU CA C 54.063 0.05 . 519 . 54 LEU HA H 5.028 0.02 . 520 . 54 LEU CB C 44.579 0.05 . 521 . 54 LEU HB2 H 2.089 0.02 . 522 . 54 LEU HB3 H 1.104 0.02 . 523 . 54 LEU HG H 1.533 0.02 . 524 . 54 LEU HD1 H 0.749 0.02 1 525 . 54 LEU HD2 H 0.475 0.02 1 526 . 54 LEU C C 174.372 0.05 . 527 . 55 CYS N N 127.600 0.05 . 528 . 55 CYS H H 9.268 0.02 . 529 . 55 CYS CA C 57.195 0.05 . 530 . 55 CYS HA H 5.212 0.02 . 531 . 55 CYS CB C 29.726 0.05 . 532 . 55 CYS HB2 H 2.445 0.02 . 533 . 55 CYS HB3 H 2.343 0.02 . 534 . 55 CYS C C 173.078 0.05 . 535 . 56 VAL N N 122.243 0.05 . 536 . 56 VAL H H 9.030 0.02 . 537 . 56 VAL CA C 59.602 0.05 . 538 . 56 VAL HA H 5.021 0.02 . 539 . 56 VAL CB C 36.142 0.05 . 540 . 56 VAL HB H 1.867 0.02 . 541 . 56 VAL HG1 H 1.015 0.02 1 542 . 56 VAL HG2 H 0.883 0.02 1 543 . 56 VAL C C 173.835 0.05 . 544 . 57 SER N N 121.174 0.05 . 545 . 57 SER H H 9.091 0.02 . 546 . 57 SER CA C 57.396 0.05 . 547 . 57 SER HA H 5.209 0.02 . 548 . 57 SER CB C 64.414 0.05 . 549 . 57 SER HB2 H 4.749 0.02 . 550 . 57 SER HB3 H 3.731 0.02 . 551 . 57 SER C C 174.486 0.05 . 552 . 58 PHE N N 129.154 0.05 . 553 . 58 PHE H H 9.241 0.02 . 554 . 58 PHE CA C 58.398 0.05 . 555 . 58 PHE HA H 5.061 0.02 . 556 . 58 PHE CB C 42.559 0.05 . 557 . 58 PHE HB2 H 3.258 0.02 . 558 . 58 PHE HB3 H 2.752 0.02 . 559 . 58 PHE HZ H 7.347 0.02 . 560 . 58 PHE HD1 H 7.123 0.02 1 561 . 58 PHE HD2 H 7.123 0.02 1 562 . 58 PHE HE1 H 7.405 0.02 1 563 . 58 PHE HE2 H 7.405 0.02 1 564 . 58 PHE C C 176.568 0.05 . 565 . 59 GLY N N 121.460 0.05 . 566 . 59 GLY H H 9.307 0.02 . 567 . 59 GLY CA C 47.170 0.05 . 568 . 59 GLY HA2 H 3.648 0.02 . 569 . 59 GLY HA3 H 3.446 0.02 . 570 . 59 GLY C C 175.223 0.05 . 571 . 60 ARG N N 112.433 0.05 . 572 . 60 ARG H H 8.759 0.02 . 573 . 60 ARG CA C 57.544 0.05 . 574 . 60 ARG HA H 3.675 0.02 . 575 . 60 ARG CB C 27.922 0.05 . 576 . 60 ARG HB2 H 2.184 0.02 . 577 . 60 ARG HB3 H 2.034 0.02 . 578 . 60 ARG HG2 H 1.554 0.02 1 579 . 60 ARG HG3 H 1.554 0.02 1 580 . 60 ARG HD2 H 3.239 0.02 1 581 . 60 ARG HD3 H 3.239 0.02 1 582 . 60 ARG C C 174.214 0.05 . 583 . 61 ASP N N 121.466 0.05 . 584 . 61 ASP H H 7.817 0.02 . 585 . 61 ASP CA C 52.383 0.05 . 586 . 61 ASP HA H 5.055 0.02 . 587 . 61 ASP CB C 44.564 0.05 . 588 . 61 ASP HB2 H 2.729 0.02 . 589 . 61 ASP HB3 H 2.609 0.02 . 590 . 61 ASP C C 176.923 0.05 . 591 . 62 VAL N N 118.465 0.05 . 592 . 62 VAL H H 8.457 0.02 . 593 . 62 VAL CA C 61.850 0.05 . 594 . 62 VAL HA H 4.639 0.02 . 595 . 62 VAL CB C 33.524 0.05 . 596 . 62 VAL HB H 1.888 0.02 . 597 . 62 VAL HG1 H 1.031 0.02 1 598 . 62 VAL HG2 H 0.235 0.02 1 599 . 62 VAL C C 174.572 0.05 . 600 . 63 ILE N N 131.089 0.05 . 601 . 63 ILE H H 9.263 0.02 . 602 . 63 ILE CA C 59.201 0.05 . 603 . 63 ILE HA H 4.179 0.02 . 604 . 63 ILE CB C 37.546 0.05 . 605 . 63 ILE HB H 1.817 0.02 . 606 . 63 ILE HG2 H 0.890 0.02 1 607 . 63 ILE HG12 H 1.544 0.02 1 608 . 63 ILE HG13 H 1.544 0.02 1 609 . 63 ILE HD1 H 0.506 0.02 1 610 . 63 ILE C C 174.094 0.05 . 611 . 64 HIS N N 125.319 0.05 . 612 . 64 HIS H H 8.256 0.02 . 613 . 64 HIS CA C 54.589 0.05 . 614 . 64 HIS HA H 5.014 0.02 . 615 . 64 HIS CB C 32.395 0.05 . 616 . 64 HIS HB2 H 2.943 0.02 . 617 . 64 HIS HB3 H 2.687 0.02 . 618 . 64 HIS HD2 H 6.987 0.02 . 619 . 64 HIS HE1 H 7.452 0.02 . 620 . 64 HIS C C 175.407 0.05 . 621 . 65 TYR N N 122.804 0.05 . 622 . 65 TYR H H 9.597 0.02 . 623 . 65 TYR CA C 56.995 0.05 . 624 . 65 TYR HA H 4.763 0.02 . 625 . 65 TYR CB C 40.445 0.05 . 626 . 65 TYR HB2 H 2.947 0.02 . 627 . 65 TYR HB3 H 2.832 0.02 . 628 . 65 TYR HE1 H 6.658 0.02 1 629 . 65 TYR HE2 H 6.658 0.02 1 630 . 65 TYR HD1 H 7.035 0.02 1 631 . 65 TYR HD2 H 7.035 0.02 1 632 . 65 TYR C C 174.833 0.05 . 633 . 66 ARG N N 125.322 0.05 . 634 . 66 ARG H H 8.927 0.02 . 635 . 66 ARG CA C 57.115 0.05 . 636 . 66 ARG HA H 4.396 0.02 . 637 . 66 ARG CB C 30.063 0.05 . 638 . 66 ARG HB2 H 1.892 0.02 . 639 . 66 ARG HB3 H 1.809 0.02 . 640 . 66 ARG HG2 H 1.560 0.02 1 641 . 66 ARG HG3 H 1.560 0.02 1 642 . 66 ARG HD2 H 3.118 0.02 1 643 . 66 ARG HD3 H 3.118 0.02 1 644 . 66 ARG C C 174.602 0.05 . 645 . 67 VAL N N 127.769 0.05 . 646 . 67 VAL H H 8.922 0.02 . 647 . 67 VAL CA C 62.008 0.05 . 648 . 67 VAL HA H 4.162 0.02 . 649 . 67 VAL CB C 30.877 0.05 . 650 . 67 VAL HB H 2.286 0.02 . 651 . 67 VAL HG1 H 0.981 0.02 1 652 . 67 VAL HG2 H 0.860 0.02 1 653 . 67 VAL C C 175.178 0.05 . 654 . 68 LEU N N 128.588 0.05 . 655 . 68 LEU H H 9.050 0.02 . 656 . 68 LEU CA C 54.388 0.05 . 657 . 68 LEU HA H 4.472 0.02 . 658 . 68 LEU CB C 42.888 0.05 . 659 . 68 LEU HB2 H 1.857 0.02 1 660 . 68 LEU HB3 H 1.857 0.02 1 661 . 68 LEU HG H 1.818 0.02 . 662 . 68 LEU HD1 H 1.372 0.02 1 663 . 68 LEU HD2 H 0.838 0.02 1 664 . 68 LEU C C 176.492 0.05 . 665 . 69 HIS N N 120.857 0.05 . 666 . 69 HIS H H 8.770 0.02 . 667 . 69 HIS CA C 54.491 0.05 . 668 . 69 HIS HA H 5.461 0.02 . 669 . 69 HIS CB C 30.500 0.05 . 670 . 69 HIS HB2 H 3.282 0.02 . 671 . 69 HIS HB3 H 3.080 0.02 . 672 . 69 HIS HD2 H 7.064 0.02 . 673 . 69 HIS HE1 H 8.147 0.02 . 674 . 69 HIS C C 175.718 0.05 . 675 . 70 ARG N N 125.913 0.05 . 676 . 70 ARG H H 8.797 0.02 . 677 . 70 ARG CA C 54.356 0.05 . 678 . 70 ARG HA H 4.544 0.02 . 679 . 70 ARG CB C 32.506 0.05 . 680 . 70 ARG HB2 H 1.679 0.02 . 681 . 70 ARG HB3 H 1.534 0.02 . 682 . 70 ARG HG2 H 1.373 0.02 1 683 . 70 ARG HG3 H 1.373 0.02 1 684 . 70 ARG HD2 H 4.106 0.02 1 685 . 70 ARG HD3 H 4.106 0.02 1 686 . 70 ARG C C 176.926 0.05 . 687 . 71 ASP N N 121.174 0.05 . 688 . 71 ASP H H 8.621 0.02 . 689 . 71 ASP CA C 55.548 0.05 . 690 . 71 ASP HA H 4.313 0.02 . 691 . 71 ASP CB C 39.880 0.05 . 692 . 71 ASP HB2 H 2.930 0.02 . 693 . 71 ASP HB3 H 2.563 0.02 . 694 . 71 ASP C C 176.101 0.05 . 695 . 72 GLY N N 105.539 0.05 . 696 . 72 GLY H H 8.709 0.02 . 697 . 72 GLY CA C 45.767 0.05 . 698 . 72 GLY HA2 H 4.155 0.02 . 699 . 72 GLY HA3 H 3.838 0.02 . 700 . 72 GLY C C 173.768 0.05 . 701 . 73 HIS N N 118.675 0.05 . 702 . 73 HIS H H 8.124 0.02 . 703 . 73 HIS CA C 54.589 0.05 . 704 . 73 HIS HA H 5.141 0.02 . 705 . 73 HIS CB C 32.533 0.05 . 706 . 73 HIS HB2 H 3.143 0.02 . 707 . 73 HIS HB3 H 3.076 0.02 . 708 . 73 HIS HD2 H 6.769 0.02 . 709 . 73 HIS HE1 H 8.025 0.02 . 710 . 73 HIS C C 173.243 0.05 . 711 . 74 LEU N N 119.924 0.05 . 712 . 74 LEU H H 9.284 0.02 . 713 . 74 LEU CA C 53.386 0.05 . 714 . 74 LEU HA H 5.744 0.02 . 715 . 74 LEU CB C 44.965 0.05 . 716 . 74 LEU HB2 H 1.390 0.02 . 717 . 74 LEU HB3 H 1.550 0.02 . 718 . 74 LEU HG H 1.663 0.02 . 719 . 74 LEU HD1 H 0.828 0.02 1 720 . 74 LEU HD2 H 0.744 0.02 1 721 . 74 LEU C C 177.468 0.05 . 722 . 75 THR N N 115.525 0.05 . 723 . 75 THR H H 9.037 0.02 . 724 . 75 THR CA C 61.406 0.05 . 725 . 75 THR HA H 4.829 0.02 . 726 . 75 THR CB C 69.627 0.05 . 727 . 75 THR HB H 4.381 0.02 . 728 . 75 THR HG2 H 1.050 0.02 1 729 . 75 THR C C 170.396 0.05 . 730 . 76 ILE N N 125.292 0.05 . 731 . 76 ILE H H 9.509 0.02 . 732 . 76 ILE CA C 63.010 0.05 . 733 . 76 ILE HA H 4.796 0.02 . 734 . 76 ILE CB C 43.548 0.05 . 735 . 76 ILE HB H 1.620 0.02 . 736 . 76 ILE HG2 H 0.764 0.02 1 737 . 76 ILE HG12 H 1.309 0.02 . 738 . 76 ILE HG13 H 1.028 0.02 . 739 . 76 ILE HD1 H 0.472 0.02 1 740 . 76 ILE C C 174.178 0.05 . 741 . 77 ASP N N 118.474 0.05 . 742 . 77 ASP H H 8.468 0.02 . 743 . 77 ASP CA C 53.586 0.05 . 744 . 77 ASP HA H 4.626 0.02 . 745 . 77 ASP CB C 42.723 0.05 . 746 . 77 ASP HB2 H 3.151 0.02 . 747 . 77 ASP HB3 H 2.292 0.02 . 748 . 77 ASP C C 177.260 0.05 . 749 . 78 GLU N N 113.698 0.05 . 750 . 78 GLU H H 8.485 0.02 . 751 . 78 GLU CA C 59.401 0.05 . 752 . 78 GLU HA H 3.619 0.02 . 753 . 78 GLU CB C 27.877 0.05 . 754 . 78 GLU HB2 H 2.065 0.02 . 755 . 78 GLU HB3 H 1.910 0.02 . 756 . 78 GLU HG2 H 2.437 0.02 . 757 . 78 GLU HG3 H 2.193 0.02 . 758 . 78 GLU C C 173.842 0.05 . 759 . 79 ALA N N 124.033 0.05 . 760 . 79 ALA H H 8.763 0.02 . 761 . 79 ALA CA C 53.386 0.05 . 762 . 79 ALA HA H 4.425 0.02 . 763 . 79 ALA CB C 21.073 0.05 . 764 . 79 ALA HB H 1.302 0.02 1 765 . 79 ALA C C 177.368 0.05 . 766 . 80 VAL N N 122.079 0.05 . 767 . 80 VAL H H 9.451 0.02 . 768 . 80 VAL CA C 61.005 0.05 . 769 . 80 VAL HA H 4.112 0.02 . 770 . 80 VAL CB C 33.032 0.05 . 771 . 80 VAL HB H 1.828 0.02 . 772 . 80 VAL HG1 H 0.752 0.02 1 773 . 80 VAL HG2 H 0.553 0.02 1 774 . 80 VAL C C 175.458 0.05 . 775 . 81 CYS N N 126.461 0.05 . 776 . 81 CYS H H 8.293 0.02 . 777 . 81 CYS CA C 55.792 0.05 . 778 . 81 CYS HA H 4.987 0.02 . 779 . 81 CYS CB C 30.929 0.05 . 780 . 81 CYS HB2 H 2.556 0.02 . 781 . 81 CYS HB3 H 2.358 0.02 . 782 . 81 CYS C C 172.681 0.05 . 783 . 82 PHE N N 117.176 0.05 . 784 . 82 PHE H H 9.332 0.02 . 785 . 82 PHE CA C 55.916 0.05 . 786 . 82 PHE HA H 5.086 0.02 . 787 . 82 PHE CB C 44.564 0.05 . 788 . 82 PHE HB2 H 3.516 0.02 . 789 . 82 PHE HB3 H 2.559 0.02 . 790 . 82 PHE HZ H 7.036 0.02 . 791 . 82 PHE HD1 H 7.090 0.02 1 792 . 82 PHE HD2 H 7.090 0.02 1 793 . 82 PHE HE1 H 6.192 0.02 1 794 . 82 PHE HE2 H 6.192 0.02 1 795 . 82 PHE C C 176.327 0.05 . 796 . 83 CYS N N 119.556 0.05 . 797 . 83 CYS H H 10.252 0.02 . 798 . 83 CYS CA C 60.805 0.05 . 799 . 83 CYS HA H 4.526 0.02 . 800 . 83 CYS CB C 28.043 0.05 . 801 . 83 CYS HB2 H 3.156 0.02 . 802 . 83 CYS HB3 H 3.008 0.02 . 803 . 83 CYS C C 174.432 0.05 . 804 . 84 ASN N N 109.861 0.05 . 805 . 84 ASN H H 7.547 0.02 . 806 . 84 ASN CA C 52.383 0.05 . 807 . 84 ASN HA H 4.675 0.02 . 808 . 84 ASN CB C 40.563 0.05 . 809 . 84 ASN HB2 H 3.163 0.02 . 810 . 84 ASN HB3 H 2.992 0.02 . 811 . 84 ASN ND2 N 115.948 0.05 . 812 . 84 ASN HD21 H 7.666 0.02 . 813 . 84 ASN HD22 H 6.765 0.02 . 814 . 84 ASN C C 174.870 0.05 . 815 . 85 LEU N N 118.285 0.05 . 816 . 85 LEU H H 9.281 0.02 . 817 . 85 LEU CA C 56.995 0.05 . 818 . 85 LEU HA H 3.883 0.02 . 819 . 85 LEU CB C 44.170 0.05 . 820 . 85 LEU HB2 H 1.834 0.02 1 821 . 85 LEU HB3 H 1.834 0.02 1 822 . 85 LEU HG H 1.429 0.02 . 823 . 85 LEU HD1 H 0.642 0.02 1 824 . 85 LEU HD2 H 0.204 0.02 1 825 . 85 LEU C C 177.941 0.05 . 826 . 86 MET N N 119.702 0.05 . 827 . 86 MET H H 8.340 0.02 . 828 . 86 MET CA C 60.604 0.05 . 829 . 86 MET HA H 4.263 0.02 . 830 . 86 MET CB C 30.801 0.05 . 831 . 86 MET HB2 H 2.393 0.02 . 832 . 86 MET HB3 H 2.281 0.02 . 833 . 86 MET HG2 H 2.942 0.02 . 834 . 86 MET HG3 H 2.784 0.02 . 835 . 86 MET HE H 2.124 0.02 1 836 . 86 MET C C 178.690 0.05 . 837 . 87 ASP N N 120.788 0.05 . 838 . 87 ASP H H 8.757 0.02 . 839 . 87 ASP CA C 56.995 0.05 . 840 . 87 ASP HA H 4.342 0.02 . 841 . 87 ASP CB C 40.554 0.05 . 842 . 87 ASP HB2 H 2.965 0.02 . 843 . 87 ASP HB3 H 2.761 0.02 . 844 . 87 ASP C C 178.432 0.05 . 845 . 88 MET N N 120.785 0.05 . 846 . 88 MET H H 6.852 0.02 . 847 . 88 MET CA C 58.198 0.05 . 848 . 88 MET HA H 1.864 0.02 . 849 . 88 MET CB C 33.736 0.05 . 850 . 88 MET HB2 H 3.873 0.02 . 851 . 88 MET HB3 H 1.810 0.02 . 852 . 88 MET HG2 H 2.136 0.02 . 853 . 88 MET HG3 H 1.333 0.02 . 854 . 88 MET HE H 1.543 0.02 1 855 . 88 MET C C 176.309 0.05 . 856 . 89 VAL N N 118.935 0.05 . 857 . 89 VAL H H 7.915 0.02 . 858 . 89 VAL CA C 66.419 0.05 . 859 . 89 VAL HA H 2.934 0.02 . 860 . 89 VAL CB C 31.862 0.05 . 861 . 89 VAL HB H 1.539 0.02 . 862 . 89 VAL HG1 H 0.127 0.02 1 863 . 89 VAL HG2 H -0.370 0.02 1 864 . 89 VAL C C 178.443 0.05 . 865 . 90 GLU N N 119.631 0.05 . 866 . 90 GLU H H 8.069 0.02 . 867 . 90 GLU CA C 59.802 0.05 . 868 . 90 GLU HA H 3.844 0.02 . 869 . 90 GLU CB C 29.316 0.05 . 870 . 90 GLU HB2 H 2.093 0.02 . 871 . 90 GLU HB3 H 2.031 0.02 . 872 . 90 GLU HG2 H 2.387 0.02 . 873 . 90 GLU HG3 H 2.284 0.02 . 874 . 90 GLU C C 179.159 0.05 . 875 . 91 HIS N N 119.631 0.05 . 876 . 91 HIS H H 7.710 0.02 . 877 . 91 HIS CA C 60.661 0.05 . 878 . 91 HIS HA H 3.967 0.02 . 879 . 91 HIS CB C 31.438 0.05 . 880 . 91 HIS HB2 H 2.958 0.02 . 881 . 91 HIS HB3 H 2.875 0.02 . 882 . 91 HIS HD2 H 6.894 0.02 . 883 . 91 HIS HE1 H 7.693 0.02 . 884 . 91 HIS C C 178.114 0.05 . 885 . 92 TYR N N 115.250 0.05 . 886 . 92 TYR H H 7.528 0.02 . 887 . 92 TYR CA C 60.203 0.05 . 888 . 92 TYR HA H 5.081 0.02 . 889 . 92 TYR CB C 37.362 0.05 . 890 . 92 TYR HB2 H 3.216 0.02 . 891 . 92 TYR HB3 H 2.224 0.02 . 892 . 92 TYR HE1 H 6.750 0.02 1 893 . 92 TYR HE2 H 6.750 0.02 1 894 . 92 TYR HD1 H 7.174 0.02 1 895 . 92 TYR HD2 H 7.174 0.02 1 896 . 92 TYR C C 175.966 0.05 . 897 . 93 THR N N 114.484 0.05 . 898 . 93 THR H H 7.471 0.02 . 899 . 93 THR CA C 64.213 0.05 . 900 . 93 THR HA H 4.669 0.02 . 901 . 93 THR CB C 69.528 0.05 . 902 . 93 THR HB H 4.246 0.02 . 903 . 93 THR HG2 H 1.210 0.02 1 904 . 93 THR HG1 H 5.199 0.02 . 905 . 93 THR C C 175.296 0.05 . 906 . 94 ARG N N 120.297 0.05 . 907 . 94 ARG H H 7.169 0.02 . 908 . 94 ARG CA C 57.396 0.05 . 909 . 94 ARG HA H 4.224 0.02 . 910 . 94 ARG CB C 31.383 0.05 . 911 . 94 ARG HB2 H 1.772 0.02 . 912 . 94 ARG HB3 H 1.684 0.02 . 913 . 94 ARG HG2 H 1.540 0.02 1 914 . 94 ARG HG3 H 1.540 0.02 1 915 . 94 ARG HD2 H 3.143 0.02 1 916 . 94 ARG HD3 H 3.143 0.02 1 917 . 94 ARG C C 176.291 0.05 . 918 . 95 ASP N N 119.268 0.05 . 919 . 95 ASP H H 7.768 0.02 . 920 . 95 ASP CA C 53.386 0.05 . 921 . 95 ASP HA H 4.525 0.02 . 922 . 95 ASP CB C 44.372 0.05 . 923 . 95 ASP HB2 H 2.260 0.02 . 924 . 95 ASP HB3 H 2.143 0.02 . 925 . 95 ASP C C 173.289 0.05 . 926 . 96 LYS N N 121.560 0.05 . 927 . 96 LYS H H 8.257 0.02 . 928 . 96 LYS CA C 57.952 0.05 . 929 . 96 LYS HA H 3.857 0.02 . 930 . 96 LYS CB C 32.506 0.05 . 931 . 96 LYS HB2 H 1.406 0.02 . 932 . 96 LYS HB3 H 1.338 0.02 . 933 . 96 LYS HG2 H 1.156 0.02 1 934 . 96 LYS HG3 H 1.156 0.02 1 935 . 96 LYS HD2 H 1.544 0.02 1 936 . 96 LYS HD3 H 1.544 0.02 1 937 . 96 LYS HE2 H 3.007 0.02 1 938 . 96 LYS HE3 H 3.007 0.02 1 939 . 96 LYS C C 175.497 0.05 . 940 . 97 GLY N N 103.836 0.05 . 941 . 97 GLY H H 7.919 0.02 . 942 . 97 GLY CA C 48.173 0.05 . 943 . 97 GLY HA2 H 3.895 0.02 . 944 . 97 GLY HA3 H 3.721 0.02 . 945 . 97 GLY C C 175.408 0.05 . 946 . 98 ALA N N 126.865 0.05 . 947 . 98 ALA H H 8.477 0.02 . 948 . 98 ALA CA C 52.784 0.05 . 949 . 98 ALA HA H 4.363 0.02 . 950 . 98 ALA CB C 20.904 0.05 . 951 . 98 ALA HB H 1.538 0.02 1 952 . 98 ALA C C 179.001 0.05 . 953 . 99 ILE N N 113.461 0.05 . 954 . 99 ILE H H 8.224 0.02 . 955 . 99 ILE CA C 61.005 0.05 . 956 . 99 ILE HA H 4.288 0.02 . 957 . 99 ILE CB C 40.153 0.05 . 958 . 99 ILE HB H 1.372 0.02 . 959 . 99 ILE HG2 H -0.345 0.02 1 960 . 99 ILE HG12 H 1.021 0.02 1 961 . 99 ILE HG13 H 1.021 0.02 1 962 . 99 ILE HD1 H 0.245 0.02 1 963 . 99 ILE C C 176.163 0.05 . 964 . 100 CYS N N 112.968 0.05 . 965 . 100 CYS H H 7.516 0.02 . 966 . 100 CYS CA C 58.398 0.05 . 967 . 100 CYS HA H 3.898 0.02 . 968 . 100 CYS CB C 28.323 0.05 . 969 . 100 CYS HB2 H 2.804 0.02 . 970 . 100 CYS HB3 H 2.049 0.02 . 971 . 100 CYS C C 173.335 0.05 . 972 . 101 THR N N 115.554 0.05 . 973 . 101 THR H H 7.111 0.02 . 974 . 101 THR CA C 59.802 0.05 . 975 . 101 THR HA H 4.099 0.02 . 976 . 101 THR CB C 69.426 0.05 . 977 . 101 THR HB H 3.553 0.02 . 978 . 101 THR HG2 H 1.021 0.02 1 979 . 101 THR C C 169.943 0.05 . 980 . 102 LYS N N 120.508 0.05 . 981 . 102 LYS H H 7.469 0.02 . 982 . 102 LYS CA C 57.315 0.05 . 983 . 102 LYS HA H 4.130 0.02 . 984 . 102 LYS CB C 32.964 0.05 . 985 . 102 LYS HB2 H 2.214 0.02 1 986 . 102 LYS HB3 H 2.214 0.02 1 987 . 102 LYS HG2 H 1.281 0.02 . 988 . 102 LYS HG3 H 1.186 0.02 . 989 . 102 LYS HD2 H 1.542 0.02 1 990 . 102 LYS HD3 H 1.542 0.02 1 991 . 102 LYS HE2 H 2.926 0.02 1 992 . 102 LYS HE3 H 2.926 0.02 1 993 . 102 LYS C C 176.887 0.05 . 994 . 103 LEU N N 120.948 0.05 . 995 . 103 LEU H H 8.007 0.02 . 996 . 103 LEU CA C 54.589 0.05 . 997 . 103 LEU HA H 3.903 0.02 . 998 . 103 LEU CB C 38.348 0.05 . 999 . 103 LEU HB2 H 1.204 0.02 . 1000 . 103 LEU HB3 H 0.728 0.02 . 1001 . 103 LEU HG H 1.189 0.02 . 1002 . 103 LEU HD1 H 0.208 0.02 1 1003 . 103 LEU HD2 H -0.152 0.02 1 1004 . 103 LEU C C 176.805 0.05 . 1005 . 104 VAL N N 121.077 0.05 . 1006 . 104 VAL H H 8.757 0.02 . 1007 . 104 VAL CA C 63.754 0.05 . 1008 . 104 VAL HA H 4.242 0.02 . 1009 . 104 VAL CB C 34.682 0.05 . 1010 . 104 VAL HB H 1.993 0.02 . 1011 . 104 VAL HG1 H 1.018 0.02 1 1012 . 104 VAL HG2 H 0.893 0.02 1 1013 . 104 VAL C C 176.005 0.05 . 1014 . 105 LYS N N 120.403 0.05 . 1015 . 105 LYS CA C 52.695 0.05 . 1016 . 105 LYS HA H 5.052 0.02 . 1017 . 105 LYS CB C 35.763 0.05 . 1018 . 105 LYS HB2 H 1.736 0.02 1 1019 . 105 LYS HB3 H 1.736 0.02 1 1020 . 105 LYS HG2 H 1.415 0.02 . 1021 . 105 LYS HG3 H 1.291 0.02 . 1022 . 105 LYS HD2 H 1.636 0.02 1 1023 . 105 LYS HD3 H 1.636 0.02 1 1024 . 105 LYS C C 171.445 0.05 . 1025 . 105 LYS H H 7.760 0.02 . 1026 . 105 LYS HE2 H 2.924 0.02 1 1027 . 105 LYS HE3 H 2.924 0.02 1 1028 . 106 PRO CA C 61.005 0.05 . 1029 . 106 PRO HA H 3.572 0.02 . 1030 . 106 PRO CB C 33.059 0.05 . 1031 . 106 PRO HB2 H 2.260 0.02 . 1032 . 106 PRO HB3 H 1.528 0.02 . 1033 . 106 PRO HG2 H 1.880 0.02 1 1034 . 106 PRO HG3 H 1.880 0.02 1 1035 . 106 PRO HD2 H 3.892 0.02 1 1036 . 106 PRO HD3 H 3.892 0.02 1 1037 . 106 PRO C C 176.616 0.05 . 1038 . 107 LYS N N 124.750 0.05 . 1039 . 107 LYS H H 8.695 0.02 . 1040 . 107 LYS CA C 53.787 0.05 . 1041 . 107 LYS HA H 4.538 0.02 . 1042 . 107 LYS CB C 31.589 0.05 . 1043 . 107 LYS HB2 H 1.812 0.02 . 1044 . 107 LYS HB3 H 1.669 0.02 . 1045 . 107 LYS HG2 H 1.608 0.02 . 1046 . 107 LYS HG3 H 1.220 0.02 . 1047 . 107 LYS HD2 H 1.942 0.02 . 1048 . 107 LYS HD3 H 1.763 0.02 . 1049 . 107 LYS HE2 H 3.312 0.02 1 1050 . 107 LYS HE3 H 3.312 0.02 1 1051 . 107 LYS C C 175.371 0.05 . 1052 . 108 ARG N N 129.594 0.05 . 1053 . 108 ARG H H 8.615 0.02 . 1054 . 108 ARG CA C 56.393 0.05 . 1055 . 108 ARG HA H 4.240 0.02 . 1056 . 108 ARG CB C 30.558 0.05 . 1057 . 108 ARG HB2 H 1.795 0.02 . 1058 . 108 ARG HB3 H 1.707 0.02 . 1059 . 108 ARG HG2 H 1.532 0.02 1 1060 . 108 ARG HG3 H 1.532 0.02 1 1061 . 108 ARG HD2 H 3.267 0.02 1 1062 . 108 ARG HD3 H 3.267 0.02 1 1063 . 108 ARG C C 176.499 0.05 . 1064 . 109 LYS N N 124.250 0.05 . 1065 . 109 LYS H H 8.277 0.02 . 1066 . 109 LYS CA C 56.183 0.05 . 1067 . 109 LYS HA H 3.747 0.02 . 1068 . 109 LYS CB C 32.333 0.05 . 1069 . 109 LYS HB2 H 1.102 0.02 1 1070 . 109 LYS HB3 H 1.102 0.02 1 1071 . 109 LYS HG2 H 1.014 0.02 1 1072 . 109 LYS HG3 H 1.014 0.02 1 1073 . 109 LYS HD2 H 1.505 0.02 1 1074 . 109 LYS HD3 H 1.505 0.02 1 1075 . 109 LYS HE2 H 2.894 0.02 1 1076 . 109 LYS HE3 H 2.894 0.02 1 1077 . 109 LYS C C 175.970 0.05 . 1078 . 110 GLN N N 123.780 0.05 . 1079 . 110 GLN H H 8.626 0.02 . 1080 . 110 GLN CA C 56.054 0.05 . 1081 . 110 GLN HA H 4.290 0.02 . 1082 . 110 GLN CB C 29.526 0.05 . 1083 . 110 GLN HB2 H 2.026 0.02 1 1084 . 110 GLN HB3 H 2.026 0.02 1 1085 . 110 GLN HG2 H 2.405 0.02 1 1086 . 110 GLN HG3 H 2.405 0.02 1 1087 . 110 GLN NE2 N 112.577 0.05 . 1088 . 110 GLN HE21 H 7.611 0.02 . 1089 . 110 GLN HE22 H 6.952 0.02 . 1090 . 110 GLN C C 176.357 0.05 . 1091 . 111 GLY N N 111.218 0.05 . 1092 . 111 GLY H H 8.552 0.02 . 1093 . 111 GLY CA C 44.965 0.05 . 1094 . 111 GLY HA2 H 3.968 0.02 . 1095 . 111 GLY HA3 H 3.916 0.02 . 1096 . 111 GLY C C 173.693 0.05 . 1097 . 112 ALA N N 123.786 0.05 . 1098 . 112 ALA H H 8.177 0.02 . 1099 . 112 ALA CA C 52.383 0.05 . 1100 . 112 ALA HA H 4.793 0.02 . 1101 . 112 ALA HB H 1.429 0.02 1 1102 . 112 ALA CB C 19.701 0.05 . 1103 . 112 ALA C C 177.818 0.05 . 1104 . 113 LYS N N 121.132 0.05 . 1105 . 113 LYS H H 8.455 0.02 . 1106 . 113 LYS CA C 56.393 0.05 . 1107 . 113 LYS HA H 4.386 0.02 . 1108 . 113 LYS CB C 33.335 0.05 . 1109 . 113 LYS HB2 H 1.911 0.02 1 1110 . 113 LYS HB3 H 1.911 0.02 1 1111 . 113 LYS HG2 H 1.484 0.02 1 1112 . 113 LYS HG3 H 1.484 0.02 1 1113 . 113 LYS HD2 H 1.787 0.02 1 1114 . 113 LYS HD3 H 1.787 0.02 1 1115 . 113 LYS HE2 H 3.038 0.02 1 1116 . 113 LYS HE3 H 3.038 0.02 1 1117 . 113 LYS C C 176.755 0.05 . 1118 . 114 SER N N 117.586 0.05 . 1119 . 114 SER H H 8.469 0.02 . 1120 . 114 SER CA C 57.997 0.05 . 1121 . 114 SER HA H 4.464 0.02 . 1122 . 114 SER CB C 64.815 0.05 . 1123 . 114 SER HB2 H 3.958 0.02 . 1124 . 114 SER HB3 H 3.880 0.02 . 1125 . 114 SER C C 174.593 0.05 . 1126 . 115 ALA N N 125.840 0.05 . 1127 . 115 ALA H H 8.524 0.02 . 1128 . 115 ALA CA C 53.586 0.05 . 1129 . 115 ALA HA H 4.330 0.02 . 1130 . 115 ALA HB H 1.426 0.02 1 1131 . 115 ALA CB C 18.899 0.05 . 1132 . 115 ALA C C 178.508 0.05 . 1133 . 116 GLU N N 118.906 0.05 . 1134 . 116 GLU H H 8.480 0.02 . 1135 . 116 GLU CA C 57.596 0.05 . 1136 . 116 GLU HA H 4.214 0.02 . 1137 . 116 GLU CB C 29.726 0.05 . 1138 . 116 GLU HB2 H 2.077 0.02 . 1139 . 116 GLU HB3 H 2.012 0.02 . 1140 . 116 GLU HG2 H 2.338 0.02 1 1141 . 116 GLU HG3 H 2.338 0.02 1 1142 . 116 GLU C C 177.366 0.05 . 1143 . 117 GLU N N 118.906 0.05 . 1144 . 117 GLU H H 8.444 0.02 . 1145 . 117 GLU CA C 63.561 0.05 . 1146 . 117 GLU HA H 4.174 0.02 . 1147 . 117 GLU CB C 32.489 0.05 . 1148 . 117 GLU HB2 H 2.059 0.02 . 1149 . 117 GLU HB3 H 1.986 0.02 . 1150 . 117 GLU HG2 H 2.298 0.02 1 1151 . 117 GLU HG3 H 2.298 0.02 1 1152 . 117 GLU C C 177.084 0.05 . 1153 . 118 GLU N N 121.321 0.05 . 1154 . 118 GLU H H 8.217 0.02 . 1155 . 118 GLU CA C 57.139 0.05 . 1156 . 118 GLU HA H 4.250 0.02 . 1157 . 118 GLU CB C 30.470 0.05 . 1158 . 118 GLU HB2 H 1.978 0.02 1 1159 . 118 GLU HB3 H 1.978 0.02 1 1160 . 118 GLU HG2 H 2.265 0.02 1 1161 . 118 GLU HG3 H 2.265 0.02 1 1162 . 118 GLU C C 177.076 0.05 . 1163 . 119 LEU N N 122.331 0.05 . 1164 . 119 LEU H H 8.064 0.02 . 1165 . 119 LEU CA C 55.391 0.05 . 1166 . 119 LEU HA H 4.293 0.02 . 1167 . 119 LEU CB C 42.559 0.05 . 1168 . 119 LEU HB2 H 1.693 0.02 1 1169 . 119 LEU HB3 H 1.693 0.02 1 1170 . 119 LEU HG H 1.605 0.02 . 1171 . 119 LEU HD1 H 0.941 0.02 1 1172 . 119 LEU HD2 H 0.889 0.02 1 1173 . 119 LEU C C 177.500 0.05 . 1174 . 120 ALA N N 123.780 0.05 . 1175 . 120 ALA H H 8.081 0.02 . 1176 . 120 ALA CA C 52.584 0.05 . 1177 . 120 ALA HA H 4.295 0.02 . 1178 . 120 ALA HB H 1.407 0.02 1 1179 . 120 ALA CB C 18.899 0.05 . 1180 . 120 ALA C C 177.763 0.05 . 1181 . 121 LYS N N 120.255 0.05 . 1182 . 121 LYS H H 8.069 0.02 . 1183 . 121 LYS CA C 55.992 0.05 . 1184 . 121 LYS HA H 4.295 0.02 . 1185 . 121 LYS CB C 33.135 0.05 . 1186 . 121 LYS HB2 H 1.872 0.02 1 1187 . 121 LYS HB3 H 1.872 0.02 1 1188 . 121 LYS HG2 H 1.486 0.02 1 1189 . 121 LYS HG3 H 1.486 0.02 1 1190 . 121 LYS HD2 H 1.781 0.02 1 1191 . 121 LYS HD3 H 1.781 0.02 1 1192 . 121 LYS HE2 H 3.015 0.02 1 1193 . 121 LYS HE3 H 3.015 0.02 1 1194 . 121 LYS C C 176.236 0.05 . 1195 . 122 ALA N N 125.618 0.05 . 1196 . 122 ALA H H 8.243 0.02 . 1197 . 122 ALA CA C 52.383 0.05 . 1198 . 122 ALA HA H 4.366 0.02 . 1199 . 122 ALA HB H 1.418 0.02 1 1200 . 122 ALA CB C 19.701 0.05 . 1201 . 122 ALA C C 177.091 0.05 . 1202 . 123 GLY N N 114.571 0.05 . 1203 . 123 GLY H H 7.921 0.02 . 1204 . 123 GLY CA C 46.368 0.05 . 1205 . 123 GLY HA2 H 3.761 0.02 1 1206 . 123 GLY HA3 H 3.761 0.02 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'CHK SH2 subunit 1' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 3 LEU H 3 LEU HA 6.4 . . 0.5 2 3JHNHA 5 SER H 5 SER HA 4.8 . . 0.5 3 3JHNHA 6 ALA H 6 ALA HA 1.8 . . 0.5 4 3JHNHA 7 LEU H 7 LEU HA 4.4 . . 0.5 5 3JHNHA 8 SER H 8 SER HA 7.6 . . 0.5 6 3JHNHA 9 THR H 9 THR HA 7.5 . . 0.5 7 3JHNHA 10 ASP H 10 ASP HA 5.0 . . 0.5 8 3JHNHA 12 LYS H 12 LYS HA 5.0 . . 0.5 9 3JHNHA 13 LEU H 13 LEU HA 3.4 . . 0.5 10 3JHNHA 14 SER H 14 SER HA 4.0 . . 0.5 11 3JHNHA 15 LEU H 15 LEU HA 6.2 . . 0.5 12 3JHNHA 16 MET H 16 MET HA 2.4 . . 0.5 13 3JHNHA 18 TRP H 18 TRP HA 7.1 . . 0.5 14 3JHNHA 19 PHE H 19 PHE HA 8.4 . . 0.5 15 3JHNHA 20 HIS H 20 HIS HA 8.8 . . 0.5 16 3JHNHA 22 LYS H 22 LYS HA 5.6 . . 0.5 17 3JHNHA 23 ILE H 23 ILE HA 9.2 . . 0.5 18 3JHNHA 24 SER H 24 SER HA 5.6 . . 0.5 19 3JHNHA 26 GLN H 26 GLN HA 4.7 . . 0.5 20 3JHNHA 27 GLU H 27 GLU HA 4.1 . . 0.5 21 3JHNHA 28 ALA H 28 ALA HA 3.2 . . 0.5 22 3JHNHA 29 ILE H 29 ILE HA 3.3 . . 0.5 23 3JHNHA 30 GLN H 30 GLN HA 4.6 . . 0.5 24 3JHNHA 31 GLN H 31 GLN HA 1.9 . . 0.5 25 3JHNHA 32 LEU H 32 LEU HA 5.4 . . 0.5 26 3JHNHA 33 GLN H 33 GLN HA 8.2 . . 0.5 27 3JHNHA 36 GLU H 36 GLU HA 4.5 . . 0.5 28 3JHNHA 37 ASP H 37 ASP HA 2.4 . . 0.5 29 3JHNHA 39 LEU H 39 LEU HA 5.6 . . 0.5 30 3JHNHA 40 PHE H 40 PHE HA 8.6 . . 0.5 31 3JHNHA 41 LEU H 41 LEU HA 5.1 . . 0.5 32 3JHNHA 42 VAL H 42 VAL HA 7.9 . . 0.5 33 3JHNHA 43 ARG H 43 ARG HA 7.6 . . 0.5 34 3JHNHA 44 GLU H 44 GLU HA 7.8 . . 0.5 35 3JHNHA 45 SER H 45 SER HA 4.8 . . 0.5 36 3JHNHA 47 ARG H 47 ARG HA 6.9 . . 0.5 37 3JHNHA 48 HIS H 48 HIS HA 9.3 . . 0.5 38 3JHNHA 51 ASP H 51 ASP HA 7.7 . . 0.5 39 3JHNHA 52 TYR H 52 TYR HA 8.5 . . 0.5 40 3JHNHA 53 VAL H 53 VAL HA 7.7 . . 0.5 41 3JHNHA 54 LEU H 54 LEU HA 8.2 . . 0.5 42 3JHNHA 55 CYS H 55 CYS HA 8.2 . . 0.5 43 3JHNHA 56 VAL H 56 VAL HA 8.6 . . 0.5 44 3JHNHA 57 SER H 57 SER HA 10.0 . . 0.5 45 3JHNHA 58 PHE H 58 PHE HA 5.5 . . 0.5 46 3JHNHA 60 ARG H 60 ARG HA 6.3 . . 0.5 47 3JHNHA 61 ASP H 61 ASP HA 7.2 . . 0.5 48 3JHNHA 62 VAL H 62 VAL HA 6.3 . . 0.5 49 3JHNHA 63 ILE H 63 ILE HA 8.6 . . 0.5 50 3JHNHA 64 HIS H 64 HIS HA 8.1 . . 0.5 51 3JHNHA 65 TYR H 65 TYR HA 8.3 . . 0.5 52 3JHNHA 66 ARG H 66 ARG HA 4.9 . . 0.5 53 3JHNHA 67 VAL H 67 VAL HA 9.0 . . 0.5 54 3JHNHA 68 LEU H 68 LEU HA 7.1 . . 0.5 55 3JHNHA 69 HIS H 69 HIS HA 4.9 . . 0.5 56 3JHNHA 70 ARG H 70 ARG HA 7.5 . . 0.5 57 3JHNHA 73 HIS H 73 HIS HA 7.2 . . 0.5 58 3JHNHA 74 LEU H 74 LEU HA 8.3 . . 0.5 59 3JHNHA 75 THR H 75 THR HA 6.2 . . 0.5 60 3JHNHA 76 ILE H 76 ILE HA 9.8 . . 0.5 61 3JHNHA 77 ASP H 77 ASP HA 7.8 . . 0.5 62 3JHNHA 78 GLU H 78 GLU HA 6.9 . . 0.5 63 3JHNHA 79 ALA H 79 ALA HA 8.3 . . 0.5 64 3JHNHA 80 VAL H 80 VAL HA 7.5 . . 0.5 65 3JHNHA 81 CYS H 81 CYS HA 8.9 . . 0.5 66 3JHNHA 82 PHE H 82 PHE HA 10.4 . . 0.5 67 3JHNHA 83 CYS H 83 CYS HA 5.5 . . 0.5 68 3JHNHA 84 ASN H 84 ASN HA 6.0 . . 0.5 69 3JHNHA 85 LEU H 85 LEU HA 3.2 . . 0.5 70 3JHNHA 86 MET H 86 MET HA 4.8 . . 0.5 71 3JHNHA 87 ASP H 87 ASP HA 3.2 . . 0.5 72 3JHNHA 88 MET H 88 MET HA 3.3 . . 0.5 73 3JHNHA 89 VAL H 89 VAL HA 3.8 . . 0.5 74 3JHNHA 90 GLU H 90 GLU HA 4.1 . . 0.5 75 3JHNHA 91 HIS H 91 HIS HA 2.4 . . 0.5 76 3JHNHA 92 TYR H 92 TYR HA 6.4 . . 0.5 77 3JHNHA 93 THR H 93 THR HA 6.5 . . 0.5 78 3JHNHA 94 ARG H 94 ARG HA 6.8 . . 0.5 79 3JHNHA 95 ASP H 95 ASP HA 7.9 . . 0.5 80 3JHNHA 96 LYS H 96 LYS HA 4.8 . . 0.5 81 3JHNHA 98 ALA H 98 ALA HA 7.0 . . 0.5 82 3JHNHA 99 ILE H 99 ILE HA 7.7 . . 0.5 83 3JHNHA 100 CYS H 100 CYS HA 5.0 . . 0.5 84 3JHNHA 101 THR H 101 THR HA 5.8 . . 0.5 85 3JHNHA 102 LYS H 102 LYS HA 4.6 . . 0.5 86 3JHNHA 103 LEU H 103 LEU HA 4.5 . . 0.5 87 3JHNHA 104 VAL H 104 VAL HA 9.0 . . 0.5 88 3JHNHA 105 LYS H 105 LYS HA 6.7 . . 0.5 89 3JHNHA 107 LYS H 107 LYS HA 8.3 . . 0.5 90 3JHNHA 108 ARG H 108 ARG HA 4.8 . . 0.5 91 3JHNHA 109 LYS H 109 LYS HA 5.8 . . 0.5 92 3JHNHA 110 GLN H 110 GLN HA 5.5 . . 0.5 93 3JHNHA 112 ALA H 112 ALA HA 5.1 . . 0.5 94 3JHNHA 113 LYS H 113 LYS HA 6.5 . . 0.5 95 3JHNHA 114 SER H 114 SER HA 7.3 . . 0.5 96 3JHNHA 115 ALA H 115 ALA HA 4.6 . . 0.5 97 3JHNHA 116 GLU H 116 GLU HA 5.7 . . 0.5 98 3JHNHA 118 GLU H 118 GLU HA 5.6 . . 0.5 99 3JHNHA 119 LEU H 119 LEU HA 8.0 . . 0.5 100 3JHNHA 120 ALA H 120 ALA HA 7.9 . . 0.5 101 3JHNHA 121 LYS H 121 LYS HA 6.2 . . 0.5 102 3JHNHA 122 ALA H 122 ALA HA 6.6 . . 0.5 stop_ save_