data_10211 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the SH3 domain of human Tyrosine-protein kinase ITK/TSK ; _BMRB_accession_number 10211 _BMRB_flat_file_name bmr10211.str _Entry_type new _Submission_date 2008-03-18 _Accession_date 2008-03-18 _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 Abe H. . . 2 Miyamoto K. . . 3 Tochio N. . . 4 Sato M. . . 5 Koshiba S. . . 6 Harada T. . . 7 Watanabe S. . . 8 Kigawa T. . . 9 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 489 "13C chemical shifts" 365 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-03-18 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the SH3 domain of human Tyrosine-protein kinase ITK/TSK' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Abe H. . . 2 Miyamoto K. . . 3 Tochio N. . . 4 Sato M. . . 5 Koshiba S. . . 6 Harada T. . . 7 Watanabe S. . . 8 Kigawa T. . . 9 Yokoyama S. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Tyrosine-protein kinase ITK/TSK (E.C.2.7.10.2)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SH3 domain' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'SH3 domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; GSSGSSGEDNRRPLWEPEET VVIALYDYQTNDPQELALRR NEEYCLLDSSEIHWWRVQDR NGHEGYVPSSYLVEKSPNNL ETYEW ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 GLU 9 ASP 10 ASN 11 ARG 12 ARG 13 PRO 14 LEU 15 TRP 16 GLU 17 PRO 18 GLU 19 GLU 20 THR 21 VAL 22 VAL 23 ILE 24 ALA 25 LEU 26 TYR 27 ASP 28 TYR 29 GLN 30 THR 31 ASN 32 ASP 33 PRO 34 GLN 35 GLU 36 LEU 37 ALA 38 LEU 39 ARG 40 ARG 41 ASN 42 GLU 43 GLU 44 TYR 45 CYS 46 LEU 47 LEU 48 ASP 49 SER 50 SER 51 GLU 52 ILE 53 HIS 54 TRP 55 TRP 56 ARG 57 VAL 58 GLN 59 ASP 60 ARG 61 ASN 62 GLY 63 HIS 64 GLU 65 GLY 66 TYR 67 VAL 68 PRO 69 SER 70 SER 71 TYR 72 LEU 73 VAL 74 GLU 75 LYS 76 SER 77 PRO 78 ASN 79 ASN 80 LEU 81 GLU 82 THR 83 TYR 84 GLU 85 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18119 entity 76.47 66 96.92 96.92 6.16e-37 PDB 2LMJ Itk-Sh3 76.47 66 96.92 96.92 6.16e-37 PDB 2YUQ "Solution Structure Of The Sh3 Domain Of Human Tyrosine- Protein Kinase ItkTSK" 100.00 85 100.00 100.00 7.05e-54 DBJ BAA02873 "ITK [Homo sapiens]" 91.76 620 100.00 100.00 1.95e-46 DBJ BAD92859 "IL2-inducible T-cell kinase variant [Homo sapiens]" 91.76 376 100.00 100.00 1.64e-47 DBJ BAG35699 "unnamed protein product [Homo sapiens]" 91.76 620 100.00 100.00 1.95e-46 DBJ BAJ20704 "IL2-inducible T-cell kinase [synthetic construct]" 91.76 620 100.00 100.00 1.95e-46 GB AAA36748 "tyrosine kinase [Homo sapiens]" 91.76 620 100.00 100.00 1.95e-46 GB AAB28072 "EMT [Homo sapiens]" 91.76 620 100.00 100.00 2.47e-46 GB AAI09078 "IL2-inducible T-cell kinase [Homo sapiens]" 91.76 620 100.00 100.00 1.95e-46 GB AAI09079 "IL2-inducible T-cell kinase [Homo sapiens]" 91.76 620 100.00 100.00 1.95e-46 GB AAQ02517 "IL2-inducible T-cell kinase, partial [synthetic construct]" 91.76 621 100.00 100.00 1.92e-46 REF NP_001253373 "tyrosine-protein kinase ITK/TSK [Macaca mulatta]" 91.76 620 100.00 100.00 2.52e-46 REF NP_005537 "tyrosine-protein kinase ITK/TSK [Homo sapiens]" 91.76 620 100.00 100.00 1.95e-46 REF XP_001136073 "PREDICTED: tyrosine-protein kinase ITK/TSK isoform X1 [Pan troglodytes]" 91.76 620 100.00 100.00 1.78e-46 REF XP_002744141 "PREDICTED: tyrosine-protein kinase ITK/TSK [Callithrix jacchus]" 91.76 620 98.72 100.00 6.34e-46 REF XP_003268620 "PREDICTED: tyrosine-protein kinase ITK/TSK [Nomascus leucogenys]" 91.76 621 98.72 100.00 6.50e-46 SP Q08881 "RecName: Full=Tyrosine-protein kinase ITK/TSK; AltName: Full=Interleukin-2-inducible T-cell kinase; Short=IL-2-inducible T-cell" 91.76 620 100.00 100.00 1.95e-46 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'cell free synthesis' . . . . plasmid P060821-01 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 $entity_1 1.20 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM . NaCl 100 mM . d-DTT 1 mM . NaN3 0.02 % . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name XWINNMR _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 20031121 loop_ _Vendor _Address _Electronic_address 'Delaglio, F' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMNMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Kujira _Version 0.9747 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guentert, P.' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 15N-separated NOESY' '3D 13C-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'SH3 domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 7 7 GLY CA C 45.365 0.300 1 2 7 7 GLY HA2 H 3.970 0.030 2 3 7 7 GLY HA3 H 3.824 0.030 2 4 7 7 GLY C C 174.351 0.300 1 5 8 8 GLU N N 120.458 0.300 1 6 8 8 GLU H H 8.288 0.030 1 7 8 8 GLU CA C 56.663 0.300 1 8 8 8 GLU HA H 4.254 0.030 1 9 8 8 GLU CB C 30.248 0.300 1 10 8 8 GLU HB2 H 2.027 0.030 2 11 8 8 GLU HB3 H 1.885 0.030 2 12 8 8 GLU CG C 36.275 0.300 1 13 8 8 GLU HG2 H 2.203 0.030 1 14 8 8 GLU HG3 H 2.203 0.030 1 15 8 8 GLU C C 176.364 0.300 1 16 9 9 ASP N N 120.849 0.300 1 17 9 9 ASP H H 8.379 0.030 1 18 9 9 ASP CA C 54.402 0.300 1 19 9 9 ASP HA H 4.543 0.030 1 20 9 9 ASP CB C 41.035 0.300 1 21 9 9 ASP HB2 H 2.694 0.030 2 22 9 9 ASP HB3 H 2.591 0.030 2 23 9 9 ASP C C 176.003 0.300 1 24 10 10 ASN N N 119.270 0.300 1 25 10 10 ASN H H 8.303 0.030 1 26 10 10 ASN CA C 53.233 0.300 1 27 10 10 ASN HA H 4.654 0.030 1 28 10 10 ASN CB C 38.832 0.300 1 29 10 10 ASN HB2 H 2.813 0.030 2 30 10 10 ASN HB3 H 2.713 0.030 2 31 10 10 ASN ND2 N 112.615 0.300 1 32 10 10 ASN HD21 H 7.611 0.030 2 33 10 10 ASN HD22 H 6.919 0.030 2 34 10 10 ASN C C 175.079 0.300 1 35 11 11 ARG N N 120.795 0.300 1 36 11 11 ARG H H 8.132 0.030 1 37 11 11 ARG CA C 56.092 0.300 1 38 11 11 ARG HA H 4.257 0.030 1 39 11 11 ARG CB C 30.721 0.300 1 40 11 11 ARG HB2 H 1.791 0.030 2 41 11 11 ARG HB3 H 1.718 0.030 2 42 11 11 ARG CG C 26.842 0.300 1 43 11 11 ARG HG2 H 1.590 0.030 1 44 11 11 ARG HG3 H 1.590 0.030 1 45 11 11 ARG CD C 43.308 0.300 1 46 11 11 ARG HD2 H 3.119 0.030 1 47 11 11 ARG HD3 H 3.119 0.030 1 48 11 11 ARG C C 176.045 0.300 1 49 12 12 ARG N N 123.167 0.300 1 50 12 12 ARG H H 8.222 0.030 1 51 12 12 ARG CA C 53.918 0.300 1 52 12 12 ARG HA H 4.506 0.030 1 53 12 12 ARG CB C 29.923 0.300 1 54 12 12 ARG HB2 H 1.759 0.030 2 55 12 12 ARG HB3 H 1.664 0.030 2 56 12 12 ARG CG C 26.687 0.300 1 57 12 12 ARG HG2 H 1.584 0.030 1 58 12 12 ARG HG3 H 1.584 0.030 1 59 12 12 ARG CD C 43.305 0.300 1 60 12 12 ARG HD2 H 3.122 0.030 1 61 12 12 ARG HD3 H 3.122 0.030 1 62 12 12 ARG C C 174.073 0.300 1 63 13 13 PRO CA C 62.815 0.300 1 64 13 13 PRO HA H 4.255 0.030 1 65 13 13 PRO CB C 31.903 0.300 1 66 13 13 PRO HB2 H 1.571 0.030 2 67 13 13 PRO HB3 H 2.012 0.030 2 68 13 13 PRO CG C 27.421 0.300 1 69 13 13 PRO HG2 H 1.863 0.030 1 70 13 13 PRO HG3 H 1.863 0.030 1 71 13 13 PRO CD C 50.525 0.300 1 72 13 13 PRO HD2 H 3.512 0.030 2 73 13 13 PRO HD3 H 3.673 0.030 2 74 13 13 PRO C C 176.315 0.300 1 75 14 14 LEU N N 122.009 0.300 1 76 14 14 LEU H H 8.090 0.030 1 77 14 14 LEU CA C 55.286 0.300 1 78 14 14 LEU HA H 4.065 0.030 1 79 14 14 LEU CB C 42.258 0.300 1 80 14 14 LEU HB2 H 1.353 0.030 2 81 14 14 LEU HB3 H 1.261 0.030 2 82 14 14 LEU CG C 26.865 0.300 1 83 14 14 LEU HG H 1.384 0.030 1 84 14 14 LEU CD1 C 24.784 0.300 2 85 14 14 LEU HD1 H 0.778 0.030 1 86 14 14 LEU CD2 C 23.799 0.300 2 87 14 14 LEU HD2 H 0.710 0.030 1 88 14 14 LEU C C 176.610 0.300 1 89 15 15 TRP N N 120.219 0.300 1 90 15 15 TRP H H 7.582 0.030 1 91 15 15 TRP CA C 56.114 0.300 1 92 15 15 TRP HA H 4.803 0.030 1 93 15 15 TRP CB C 29.845 0.300 1 94 15 15 TRP HB2 H 3.205 0.030 2 95 15 15 TRP HB3 H 3.041 0.030 2 96 15 15 TRP CD1 C 127.403 0.300 1 97 15 15 TRP HD1 H 7.196 0.030 1 98 15 15 TRP NE1 N 129.315 0.300 1 99 15 15 TRP HE1 H 10.059 0.030 1 100 15 15 TRP CE3 C 121.088 0.300 1 101 15 15 TRP HE3 H 7.596 0.030 1 102 15 15 TRP CZ2 C 114.174 0.300 1 103 15 15 TRP HZ2 H 7.199 0.030 1 104 15 15 TRP CZ3 C 121.887 0.300 1 105 15 15 TRP HZ3 H 6.944 0.030 1 106 15 15 TRP CH2 C 124.129 0.300 1 107 15 15 TRP HH2 H 6.993 0.030 1 108 15 15 TRP C C 176.093 0.300 1 109 16 16 GLU N N 124.270 0.300 1 110 16 16 GLU H H 8.901 0.030 1 111 16 16 GLU CA C 54.729 0.300 1 112 16 16 GLU HA H 4.471 0.030 1 113 16 16 GLU CB C 29.173 0.300 1 114 16 16 GLU HB2 H 2.259 0.030 2 115 16 16 GLU HB3 H 1.791 0.030 2 116 16 16 GLU CG C 36.128 0.300 1 117 16 16 GLU HG2 H 2.361 0.030 2 118 16 16 GLU HG3 H 2.289 0.030 2 119 16 16 GLU C C 175.525 0.300 1 120 17 17 PRO CA C 64.535 0.300 1 121 17 17 PRO HA H 4.306 0.030 1 122 17 17 PRO CB C 32.105 0.300 1 123 17 17 PRO HB2 H 1.915 0.030 2 124 17 17 PRO HB3 H 2.297 0.030 2 125 17 17 PRO CG C 27.484 0.300 1 126 17 17 PRO HG2 H 2.043 0.030 2 127 17 17 PRO HG3 H 1.925 0.030 2 128 17 17 PRO CD C 50.551 0.300 1 129 17 17 PRO HD2 H 3.761 0.030 2 130 17 17 PRO HD3 H 3.638 0.030 2 131 17 17 PRO C C 177.261 0.300 1 132 18 18 GLU N N 116.089 0.300 1 133 18 18 GLU H H 8.459 0.030 1 134 18 18 GLU CA C 57.215 0.300 1 135 18 18 GLU HA H 4.203 0.030 1 136 18 18 GLU CB C 29.321 0.300 1 137 18 18 GLU HB2 H 2.084 0.030 2 138 18 18 GLU HB3 H 1.951 0.030 2 139 18 18 GLU CG C 36.566 0.300 1 140 18 18 GLU HG2 H 2.247 0.030 1 141 18 18 GLU HG3 H 2.247 0.030 1 142 18 18 GLU C C 176.941 0.300 1 143 19 19 GLU N N 120.173 0.300 1 144 19 19 GLU H H 7.861 0.030 1 145 19 19 GLU CA C 56.170 0.300 1 146 19 19 GLU HA H 4.257 0.030 1 147 19 19 GLU CB C 30.012 0.300 1 148 19 19 GLU HB2 H 1.989 0.030 1 149 19 19 GLU HB3 H 1.989 0.030 1 150 19 19 GLU CG C 36.621 0.300 1 151 19 19 GLU HG2 H 2.287 0.030 1 152 19 19 GLU HG3 H 2.287 0.030 1 153 19 19 GLU C C 176.182 0.300 1 154 20 20 THR N N 120.847 0.300 1 155 20 20 THR H H 9.010 0.030 1 156 20 20 THR CA C 63.200 0.300 1 157 20 20 THR HA H 4.188 0.030 1 158 20 20 THR CB C 69.394 0.300 1 159 20 20 THR HB H 3.997 0.030 1 160 20 20 THR CG2 C 21.810 0.300 1 161 20 20 THR HG2 H 1.093 0.030 1 162 20 20 THR C C 172.501 0.300 1 163 21 21 VAL N N 128.753 0.300 1 164 21 21 VAL H H 8.497 0.030 1 165 21 21 VAL CA C 61.422 0.300 1 166 21 21 VAL HA H 4.546 0.030 1 167 21 21 VAL CB C 33.236 0.300 1 168 21 21 VAL HB H 1.819 0.030 1 169 21 21 VAL CG1 C 22.023 0.300 2 170 21 21 VAL HG1 H 0.825 0.030 1 171 21 21 VAL CG2 C 21.775 0.300 2 172 21 21 VAL HG2 H 0.682 0.030 1 173 21 21 VAL C C 175.700 0.300 1 174 22 22 VAL N N 119.061 0.300 1 175 22 22 VAL H H 9.159 0.030 1 176 22 22 VAL CA C 57.799 0.300 1 177 22 22 VAL HA H 5.187 0.030 1 178 22 22 VAL CB C 35.307 0.300 1 179 22 22 VAL HB H 2.122 0.030 1 180 22 22 VAL CG1 C 22.732 0.300 2 181 22 22 VAL HG1 H 0.884 0.030 1 182 22 22 VAL CG2 C 20.215 0.300 2 183 22 22 VAL HG2 H 0.863 0.030 1 184 22 22 VAL C C 173.461 0.300 1 185 23 23 ILE N N 120.660 0.300 1 186 23 23 ILE H H 9.354 0.030 1 187 23 23 ILE CA C 58.793 0.300 1 188 23 23 ILE HA H 5.082 0.030 1 189 23 23 ILE CB C 41.289 0.300 1 190 23 23 ILE HB H 1.556 0.030 1 191 23 23 ILE CG1 C 28.445 0.300 1 192 23 23 ILE HG12 H 1.425 0.030 2 193 23 23 ILE HG13 H 1.027 0.030 2 194 23 23 ILE CG2 C 17.712 0.300 1 195 23 23 ILE HG2 H 0.802 0.030 1 196 23 23 ILE CD1 C 13.959 0.300 1 197 23 23 ILE HD1 H 0.801 0.030 1 198 23 23 ILE C C 176.270 0.300 1 199 24 24 ALA N N 125.421 0.300 1 200 24 24 ALA H H 8.184 0.030 1 201 24 24 ALA CA C 51.461 0.300 1 202 24 24 ALA HA H 4.982 0.030 1 203 24 24 ALA CB C 20.231 0.300 1 204 24 24 ALA HB H 1.700 0.030 1 205 24 24 ALA C C 178.664 0.300 1 206 25 25 LEU N N 126.185 0.300 1 207 25 25 LEU H H 9.388 0.030 1 208 25 25 LEU CA C 55.799 0.300 1 209 25 25 LEU HA H 3.875 0.030 1 210 25 25 LEU CB C 43.786 0.300 1 211 25 25 LEU HB2 H 0.419 0.030 2 212 25 25 LEU HB3 H 0.833 0.030 2 213 25 25 LEU CG C 26.674 0.300 1 214 25 25 LEU HG H 1.170 0.030 1 215 25 25 LEU CD1 C 25.231 0.300 2 216 25 25 LEU HD1 H 0.632 0.030 1 217 25 25 LEU CD2 C 22.708 0.300 2 218 25 25 LEU HD2 H 0.601 0.030 1 219 25 25 LEU C C 175.686 0.300 1 220 26 26 TYR N N 110.488 0.300 1 221 26 26 TYR H H 6.878 0.030 1 222 26 26 TYR CA C 53.575 0.300 1 223 26 26 TYR HA H 4.744 0.030 1 224 26 26 TYR CB C 42.393 0.300 1 225 26 26 TYR HB2 H 3.193 0.030 2 226 26 26 TYR HB3 H 2.304 0.030 2 227 26 26 TYR CD1 C 133.880 0.300 1 228 26 26 TYR HD1 H 6.486 0.030 1 229 26 26 TYR CD2 C 133.880 0.300 1 230 26 26 TYR HD2 H 6.486 0.030 1 231 26 26 TYR CE1 C 117.497 0.300 1 232 26 26 TYR HE1 H 6.550 0.030 1 233 26 26 TYR CE2 C 117.497 0.300 1 234 26 26 TYR HE2 H 6.550 0.030 1 235 26 26 TYR C C 173.800 0.300 1 236 27 27 ASP N N 117.327 0.300 1 237 27 27 ASP H H 8.278 0.030 1 238 27 27 ASP CA C 54.522 0.300 1 239 27 27 ASP HA H 4.639 0.030 1 240 27 27 ASP CB C 41.944 0.300 1 241 27 27 ASP HB2 H 2.723 0.030 2 242 27 27 ASP HB3 H 2.578 0.030 2 243 27 27 ASP C C 176.000 0.300 1 244 28 28 TYR N N 121.747 0.300 1 245 28 28 TYR H H 8.724 0.030 1 246 28 28 TYR CA C 57.938 0.300 1 247 28 28 TYR HA H 4.934 0.030 1 248 28 28 TYR CB C 42.161 0.300 1 249 28 28 TYR HB2 H 2.972 0.030 2 250 28 28 TYR HB3 H 2.679 0.030 2 251 28 28 TYR CD1 C 132.980 0.300 1 252 28 28 TYR HD1 H 7.159 0.030 1 253 28 28 TYR CD2 C 132.980 0.300 1 254 28 28 TYR HD2 H 7.159 0.030 1 255 28 28 TYR CE1 C 117.788 0.300 1 256 28 28 TYR HE1 H 6.820 0.030 1 257 28 28 TYR CE2 C 117.788 0.300 1 258 28 28 TYR HE2 H 6.820 0.030 1 259 28 28 TYR C C 173.834 0.300 1 260 29 29 GLN N N 126.180 0.300 1 261 29 29 GLN H H 7.959 0.030 1 262 29 29 GLN CA C 54.153 0.300 1 263 29 29 GLN HA H 4.507 0.030 1 264 29 29 GLN CB C 29.854 0.300 1 265 29 29 GLN HB2 H 1.877 0.030 2 266 29 29 GLN HB3 H 1.800 0.030 2 267 29 29 GLN CG C 33.555 0.300 1 268 29 29 GLN HG2 H 2.270 0.030 1 269 29 29 GLN HG3 H 2.270 0.030 1 270 29 29 GLN NE2 N 112.011 0.300 1 271 29 29 GLN HE21 H 7.532 0.030 2 272 29 29 GLN HE22 H 6.771 0.030 2 273 29 29 GLN C C 173.966 0.300 1 274 30 30 THR N N 115.009 0.300 1 275 30 30 THR H H 7.982 0.030 1 276 30 30 THR CA C 59.769 0.300 1 277 30 30 THR HA H 4.319 0.030 1 278 30 30 THR CB C 69.002 0.300 1 279 30 30 THR HB H 4.001 0.030 1 280 30 30 THR CG2 C 19.916 0.300 1 281 30 30 THR HG2 H 0.948 0.030 1 282 30 30 THR C C 172.388 0.300 1 283 31 31 ASN N N 121.715 0.300 1 284 31 31 ASN H H 8.702 0.030 1 285 31 31 ASN CA C 52.449 0.300 1 286 31 31 ASN HA H 4.787 0.030 1 287 31 31 ASN CB C 39.822 0.300 1 288 31 31 ASN HB2 H 2.639 0.030 2 289 31 31 ASN HB3 H 2.871 0.030 2 290 31 31 ASN ND2 N 113.122 0.300 1 291 31 31 ASN HD21 H 7.581 0.030 2 292 31 31 ASN HD22 H 6.842 0.030 2 293 31 31 ASN C C 174.579 0.300 1 294 32 32 ASP N N 124.854 0.300 1 295 32 32 ASP H H 8.333 0.030 1 296 32 32 ASP CA C 51.996 0.300 1 297 32 32 ASP HA H 4.827 0.030 1 298 32 32 ASP CB C 43.075 0.300 1 299 32 32 ASP HB2 H 2.543 0.030 2 300 32 32 ASP HB3 H 2.415 0.030 2 301 32 32 ASP C C 176.135 0.300 1 302 33 33 PRO CA C 64.451 0.300 1 303 33 33 PRO HA H 4.490 0.030 1 304 33 33 PRO CB C 32.425 0.300 1 305 33 33 PRO HB2 H 2.038 0.030 2 306 33 33 PRO HB3 H 2.395 0.030 2 307 33 33 PRO CG C 27.209 0.300 1 308 33 33 PRO HG2 H 2.027 0.030 1 309 33 33 PRO HG3 H 2.027 0.030 1 310 33 33 PRO CD C 51.357 0.300 1 311 33 33 PRO HD2 H 3.946 0.030 2 312 33 33 PRO HD3 H 3.803 0.030 2 313 33 33 PRO C C 177.612 0.300 1 314 34 34 GLN N N 116.032 0.300 1 315 34 34 GLN H H 8.906 0.030 1 316 34 34 GLN CA C 56.080 0.300 1 317 34 34 GLN HA H 4.559 0.030 1 318 34 34 GLN CB C 29.488 0.300 1 319 34 34 GLN HB2 H 2.115 0.030 2 320 34 34 GLN HB3 H 2.304 0.030 2 321 34 34 GLN CG C 34.646 0.300 1 322 34 34 GLN HG2 H 2.397 0.030 1 323 34 34 GLN HG3 H 2.397 0.030 1 324 34 34 GLN NE2 N 112.457 0.300 1 325 34 34 GLN HE21 H 7.693 0.030 2 326 34 34 GLN HE22 H 6.781 0.030 2 327 34 34 GLN C C 176.811 0.300 1 328 35 35 GLU N N 120.585 0.300 1 329 35 35 GLU H H 7.905 0.030 1 330 35 35 GLU CA C 55.147 0.300 1 331 35 35 GLU HA H 5.370 0.030 1 332 35 35 GLU CB C 33.394 0.300 1 333 35 35 GLU HB2 H 2.423 0.030 2 334 35 35 GLU HB3 H 2.246 0.030 2 335 35 35 GLU CG C 36.624 0.300 1 336 35 35 GLU HG2 H 2.270 0.030 2 337 35 35 GLU HG3 H 2.162 0.030 2 338 35 35 GLU C C 174.508 0.300 1 339 36 36 LEU N N 122.127 0.300 1 340 36 36 LEU H H 7.553 0.030 1 341 36 36 LEU CA C 53.375 0.300 1 342 36 36 LEU HA H 4.415 0.030 1 343 36 36 LEU CB C 45.685 0.300 1 344 36 36 LEU HB2 H 1.333 0.030 2 345 36 36 LEU HB3 H 0.677 0.030 2 346 36 36 LEU CG C 26.403 0.300 1 347 36 36 LEU HG H 1.813 0.030 1 348 36 36 LEU CD1 C 26.714 0.300 2 349 36 36 LEU HD1 H 0.721 0.030 1 350 36 36 LEU CD2 C 24.734 0.300 2 351 36 36 LEU HD2 H 0.812 0.030 1 352 36 36 LEU C C 173.533 0.300 1 353 37 37 ALA N N 124.419 0.300 1 354 37 37 ALA H H 7.813 0.030 1 355 37 37 ALA CA C 51.854 0.300 1 356 37 37 ALA HA H 4.581 0.030 1 357 37 37 ALA CB C 19.371 0.300 1 358 37 37 ALA HB H 1.447 0.030 1 359 37 37 ALA C C 177.822 0.300 1 360 38 38 LEU N N 116.787 0.300 1 361 38 38 LEU H H 8.656 0.030 1 362 38 38 LEU CA C 52.952 0.300 1 363 38 38 LEU HA H 5.026 0.030 1 364 38 38 LEU CB C 45.223 0.300 1 365 38 38 LEU HB2 H 2.043 0.030 2 366 38 38 LEU HB3 H 1.286 0.030 2 367 38 38 LEU CG C 25.746 0.300 1 368 38 38 LEU HG H 1.668 0.030 1 369 38 38 LEU CD1 C 25.769 0.300 2 370 38 38 LEU HD1 H 0.685 0.030 1 371 38 38 LEU CD2 C 22.182 0.300 2 372 38 38 LEU HD2 H 0.104 0.030 1 373 38 38 LEU C C 177.842 0.300 1 374 39 39 ARG N N 123.462 0.300 1 375 39 39 ARG H H 8.333 0.030 1 376 39 39 ARG CA C 53.731 0.300 1 377 39 39 ARG HA H 4.977 0.030 1 378 39 39 ARG CB C 32.431 0.300 1 379 39 39 ARG HB2 H 1.831 0.030 2 380 39 39 ARG HB3 H 1.702 0.030 2 381 39 39 ARG CG C 27.385 0.300 1 382 39 39 ARG HG2 H 1.696 0.030 2 383 39 39 ARG HG3 H 1.641 0.030 2 384 39 39 ARG CD C 43.280 0.300 1 385 39 39 ARG HD2 H 3.282 0.030 1 386 39 39 ARG HD3 H 3.282 0.030 1 387 39 39 ARG C C 174.595 0.300 1 388 40 40 ARG N N 123.974 0.300 1 389 40 40 ARG H H 8.899 0.030 1 390 40 40 ARG CA C 58.302 0.300 1 391 40 40 ARG HA H 3.350 0.030 1 392 40 40 ARG CB C 30.480 0.300 1 393 40 40 ARG HB2 H 1.651 0.030 2 394 40 40 ARG HB3 H 1.522 0.030 2 395 40 40 ARG CG C 26.714 0.300 1 396 40 40 ARG HG2 H 1.412 0.030 2 397 40 40 ARG HG3 H 1.385 0.030 2 398 40 40 ARG CD C 43.834 0.300 1 399 40 40 ARG HD2 H 3.254 0.030 2 400 40 40 ARG HD3 H 3.194 0.030 2 401 40 40 ARG C C 176.432 0.300 1 402 41 41 ASN N N 117.655 0.300 1 403 41 41 ASN H H 9.246 0.030 1 404 41 41 ASN CA C 55.859 0.300 1 405 41 41 ASN HA H 4.227 0.030 1 406 41 41 ASN CB C 37.555 0.300 1 407 41 41 ASN HB2 H 3.000 0.030 2 408 41 41 ASN HB3 H 3.307 0.030 2 409 41 41 ASN ND2 N 112.454 0.300 1 410 41 41 ASN HD21 H 6.782 0.030 2 411 41 41 ASN HD22 H 7.650 0.030 2 412 41 41 ASN C C 174.318 0.300 1 413 42 42 GLU N N 122.758 0.300 1 414 42 42 GLU H H 8.419 0.030 1 415 42 42 GLU CA C 56.625 0.300 1 416 42 42 GLU HA H 4.445 0.030 1 417 42 42 GLU CB C 29.887 0.300 1 418 42 42 GLU HB2 H 2.316 0.030 2 419 42 42 GLU HB3 H 2.288 0.030 2 420 42 42 GLU CG C 37.099 0.300 1 421 42 42 GLU HG2 H 2.100 0.030 2 422 42 42 GLU HG3 H 2.285 0.030 2 423 42 42 GLU C C 173.885 0.300 1 424 43 43 GLU N N 119.431 0.300 1 425 43 43 GLU H H 7.901 0.030 1 426 43 43 GLU CA C 54.997 0.300 1 427 43 43 GLU HA H 5.106 0.030 1 428 43 43 GLU CB C 32.392 0.300 1 429 43 43 GLU HB2 H 1.949 0.030 1 430 43 43 GLU HB3 H 1.949 0.030 1 431 43 43 GLU CG C 36.741 0.300 1 432 43 43 GLU HG2 H 2.062 0.030 2 433 43 43 GLU HG3 H 2.388 0.030 2 434 43 43 GLU C C 175.285 0.300 1 435 44 44 TYR N N 118.011 0.300 1 436 44 44 TYR H H 9.196 0.030 1 437 44 44 TYR CA C 56.847 0.300 1 438 44 44 TYR HA H 4.708 0.030 1 439 44 44 TYR CB C 42.218 0.300 1 440 44 44 TYR HB2 H 2.714 0.030 2 441 44 44 TYR HB3 H 2.312 0.030 2 442 44 44 TYR CD1 C 132.759 0.300 1 443 44 44 TYR HD1 H 6.789 0.030 1 444 44 44 TYR CD2 C 132.759 0.300 1 445 44 44 TYR HD2 H 6.789 0.030 1 446 44 44 TYR CE1 C 119.535 0.300 1 447 44 44 TYR HE1 H 6.912 0.030 1 448 44 44 TYR CE2 C 119.535 0.300 1 449 44 44 TYR HE2 H 6.912 0.030 1 450 44 44 TYR C C 173.315 0.300 1 451 45 45 CYS N N 120.674 0.300 1 452 45 45 CYS H H 8.803 0.030 1 453 45 45 CYS CA C 57.318 0.300 1 454 45 45 CYS HA H 4.425 0.030 1 455 45 45 CYS CB C 27.610 0.300 1 456 45 45 CYS HB2 H 1.701 0.030 2 457 45 45 CYS HB3 H 2.372 0.030 2 458 45 45 CYS C C 174.817 0.300 1 459 46 46 LEU N N 129.242 0.300 1 460 46 46 LEU H H 8.803 0.030 1 461 46 46 LEU CA C 55.404 0.300 1 462 46 46 LEU HA H 4.224 0.030 1 463 46 46 LEU CB C 42.929 0.300 1 464 46 46 LEU HB2 H 1.053 0.030 2 465 46 46 LEU HB3 H 1.793 0.030 2 466 46 46 LEU CG C 26.802 0.300 1 467 46 46 LEU HG H 1.126 0.030 1 468 46 46 LEU CD1 C 25.474 0.300 2 469 46 46 LEU HD1 H 0.377 0.030 1 470 46 46 LEU CD2 C 24.328 0.300 2 471 46 46 LEU HD2 H 0.584 0.030 1 472 46 46 LEU C C 174.895 0.300 1 473 47 47 LEU N N 127.172 0.300 1 474 47 47 LEU H H 8.780 0.030 1 475 47 47 LEU CA C 55.322 0.300 1 476 47 47 LEU HA H 4.478 0.030 1 477 47 47 LEU CB C 42.904 0.300 1 478 47 47 LEU HB2 H 1.392 0.030 2 479 47 47 LEU HB3 H 1.228 0.030 2 480 47 47 LEU CG C 26.632 0.300 1 481 47 47 LEU HG H 1.482 0.030 1 482 47 47 LEU CD1 C 26.251 0.300 2 483 47 47 LEU HD1 H 0.702 0.030 1 484 47 47 LEU CD2 C 22.162 0.300 2 485 47 47 LEU HD2 H 0.717 0.030 1 486 47 47 LEU C C 177.543 0.300 1 487 48 48 ASP N N 115.262 0.300 1 488 48 48 ASP H H 7.516 0.030 1 489 48 48 ASP CA C 54.649 0.300 1 490 48 48 ASP HA H 4.754 0.030 1 491 48 48 ASP CB C 43.524 0.300 1 492 48 48 ASP HB2 H 2.644 0.030 1 493 48 48 ASP HB3 H 2.644 0.030 1 494 48 48 ASP C C 175.044 0.300 1 495 49 49 SER N N 123.571 0.300 1 496 49 49 SER H H 8.911 0.030 1 497 49 49 SER CA C 56.641 0.300 1 498 49 49 SER HA H 4.019 0.030 1 499 49 49 SER CB C 62.018 0.300 1 500 49 49 SER HB2 H 2.070 0.030 2 501 49 49 SER HB3 H 2.957 0.030 2 502 49 49 SER C C 173.953 0.300 1 503 50 50 SER N N 118.555 0.300 1 504 50 50 SER H H 8.528 0.030 1 505 50 50 SER CA C 61.824 0.300 1 506 50 50 SER HA H 4.050 0.030 1 507 50 50 SER CB C 63.334 0.300 1 508 50 50 SER HB2 H 3.954 0.030 1 509 50 50 SER HB3 H 3.954 0.030 1 510 50 50 SER C C 175.507 0.300 1 511 51 51 GLU N N 123.653 0.300 1 512 51 51 GLU H H 8.756 0.030 1 513 51 51 GLU CA C 55.391 0.300 1 514 51 51 GLU HA H 4.690 0.030 1 515 51 51 GLU CB C 30.112 0.300 1 516 51 51 GLU HB2 H 2.556 0.030 2 517 51 51 GLU HB3 H 2.464 0.030 2 518 51 51 GLU CG C 36.604 0.300 1 519 51 51 GLU HG2 H 2.530 0.030 2 520 51 51 GLU HG3 H 2.405 0.030 2 521 51 51 GLU C C 176.574 0.300 1 522 52 52 ILE N N 117.495 0.300 1 523 52 52 ILE H H 8.223 0.030 1 524 52 52 ILE CA C 64.478 0.300 1 525 52 52 ILE HA H 3.946 0.030 1 526 52 52 ILE CB C 38.365 0.300 1 527 52 52 ILE HB H 1.579 0.030 1 528 52 52 ILE CG1 C 27.786 0.300 1 529 52 52 ILE HG12 H 1.395 0.030 2 530 52 52 ILE HG13 H 1.119 0.030 2 531 52 52 ILE CG2 C 16.575 0.300 1 532 52 52 ILE HG2 H 0.447 0.030 1 533 52 52 ILE CD1 C 12.783 0.300 1 534 52 52 ILE HD1 H 0.834 0.030 1 535 52 52 ILE C C 178.681 0.300 1 536 53 53 HIS N N 116.338 0.300 1 537 53 53 HIS H H 8.529 0.030 1 538 53 53 HIS CA C 57.974 0.300 1 539 53 53 HIS HA H 4.332 0.030 1 540 53 53 HIS CB C 31.646 0.300 1 541 53 53 HIS HB2 H 2.818 0.030 2 542 53 53 HIS HB3 H 3.060 0.030 2 543 53 53 HIS CD2 C 119.664 0.300 1 544 53 53 HIS HD2 H 6.856 0.030 1 545 53 53 HIS CE1 C 138.490 0.300 1 546 53 53 HIS HE1 H 7.768 0.030 1 547 53 53 HIS C C 175.678 0.300 1 548 54 54 TRP N N 120.664 0.300 1 549 54 54 TRP H H 7.298 0.030 1 550 54 54 TRP CA C 55.972 0.300 1 551 54 54 TRP HA H 5.142 0.030 1 552 54 54 TRP CB C 31.957 0.300 1 553 54 54 TRP HB2 H 2.832 0.030 2 554 54 54 TRP HB3 H 2.985 0.030 2 555 54 54 TRP CD1 C 127.214 0.300 1 556 54 54 TRP HD1 H 7.118 0.030 1 557 54 54 TRP NE1 N 128.572 0.300 1 558 54 54 TRP HE1 H 9.985 0.030 1 559 54 54 TRP CE3 C 119.525 0.300 1 560 54 54 TRP HE3 H 7.102 0.030 1 561 54 54 TRP CZ2 C 114.421 0.300 1 562 54 54 TRP HZ2 H 7.335 0.030 1 563 54 54 TRP CZ3 C 121.100 0.300 1 564 54 54 TRP HZ3 H 6.649 0.030 1 565 54 54 TRP CH2 C 125.345 0.300 1 566 54 54 TRP HH2 H 7.193 0.030 1 567 54 54 TRP C C 174.289 0.300 1 568 55 55 TRP N N 124.636 0.300 1 569 55 55 TRP H H 9.260 0.030 1 570 55 55 TRP CA C 53.365 0.300 1 571 55 55 TRP HA H 5.503 0.030 1 572 55 55 TRP CB C 32.591 0.300 1 573 55 55 TRP HB2 H 2.665 0.030 2 574 55 55 TRP HB3 H 2.951 0.030 2 575 55 55 TRP CD1 C 124.706 0.300 1 576 55 55 TRP HD1 H 7.325 0.030 1 577 55 55 TRP NE1 N 128.884 0.300 1 578 55 55 TRP HE1 H 9.515 0.030 1 579 55 55 TRP CE3 C 120.924 0.300 1 580 55 55 TRP HE3 H 7.113 0.030 1 581 55 55 TRP CZ2 C 114.700 0.300 1 582 55 55 TRP HZ2 H 7.525 0.030 1 583 55 55 TRP CZ3 C 120.606 0.300 1 584 55 55 TRP HZ3 H 6.742 0.030 1 585 55 55 TRP CH2 C 124.985 0.300 1 586 55 55 TRP HH2 H 7.182 0.030 1 587 55 55 TRP C C 174.620 0.300 1 588 56 56 ARG N N 122.963 0.300 1 589 56 56 ARG H H 8.876 0.030 1 590 56 56 ARG CA C 55.250 0.300 1 591 56 56 ARG HA H 4.716 0.030 1 592 56 56 ARG CB C 32.705 0.300 1 593 56 56 ARG HB2 H 1.191 0.030 2 594 56 56 ARG HB3 H 1.615 0.030 2 595 56 56 ARG CG C 28.610 0.300 1 596 56 56 ARG HG2 H 1.061 0.030 2 597 56 56 ARG HG3 H 0.765 0.030 2 598 56 56 ARG CD C 43.010 0.300 1 599 56 56 ARG HD2 H 2.871 0.030 1 600 56 56 ARG HD3 H 2.871 0.030 1 601 56 56 ARG NE N 83.237 0.300 1 602 56 56 ARG HE H 7.348 0.030 1 603 56 56 ARG C C 175.777 0.300 1 604 57 57 VAL N N 119.683 0.300 1 605 57 57 VAL H H 8.784 0.030 1 606 57 57 VAL CA C 58.632 0.300 1 607 57 57 VAL HA H 5.356 0.030 1 608 57 57 VAL CB C 36.354 0.300 1 609 57 57 VAL HB H 2.091 0.030 1 610 57 57 VAL CG1 C 21.894 0.300 2 611 57 57 VAL HG1 H 0.756 0.030 1 612 57 57 VAL CG2 C 19.145 0.300 2 613 57 57 VAL HG2 H 0.623 0.030 1 614 57 57 VAL C C 172.758 0.300 1 615 58 58 GLN N N 118.904 0.300 1 616 58 58 GLN H H 8.911 0.030 1 617 58 58 GLN CA C 53.324 0.300 1 618 58 58 GLN HA H 5.677 0.030 1 619 58 58 GLN CB C 35.149 0.300 1 620 58 58 GLN HB2 H 2.080 0.030 2 621 58 58 GLN HB3 H 1.913 0.030 2 622 58 58 GLN CG C 34.646 0.300 1 623 58 58 GLN HG2 H 2.256 0.030 2 624 58 58 GLN HG3 H 2.889 0.030 2 625 58 58 GLN NE2 N 111.960 0.300 1 626 58 58 GLN HE21 H 6.871 0.030 2 627 58 58 GLN HE22 H 7.881 0.030 2 628 58 58 GLN C C 175.711 0.300 1 629 59 59 ASP N N 125.232 0.300 1 630 59 59 ASP H H 9.274 0.030 1 631 59 59 ASP CA C 52.577 0.300 1 632 59 59 ASP HA H 5.257 0.030 1 633 59 59 ASP CB C 43.563 0.300 1 634 59 59 ASP HB2 H 3.011 0.030 2 635 59 59 ASP HB3 H 3.735 0.030 2 636 59 59 ASP C C 178.615 0.300 1 637 60 60 ARG N N 117.439 0.300 1 638 60 60 ARG H H 9.177 0.030 1 639 60 60 ARG CA C 57.908 0.300 1 640 60 60 ARG HA H 3.987 0.030 1 641 60 60 ARG CB C 29.590 0.300 1 642 60 60 ARG HB2 H 1.719 0.030 1 643 60 60 ARG HB3 H 1.719 0.030 1 644 60 60 ARG CG C 26.550 0.300 1 645 60 60 ARG HG2 H 1.478 0.030 1 646 60 60 ARG HG3 H 1.478 0.030 1 647 60 60 ARG CD C 43.308 0.300 1 648 60 60 ARG HD2 H 2.968 0.030 1 649 60 60 ARG HD3 H 2.968 0.030 1 650 60 60 ARG C C 176.395 0.300 1 651 61 61 ASN N N 117.081 0.300 1 652 61 61 ASN H H 8.294 0.030 1 653 61 61 ASN CA C 53.024 0.300 1 654 61 61 ASN HA H 4.852 0.030 1 655 61 61 ASN CB C 39.662 0.300 1 656 61 61 ASN HB2 H 2.673 0.030 2 657 61 61 ASN HB3 H 2.849 0.030 2 658 61 61 ASN ND2 N 114.453 0.300 1 659 61 61 ASN HD21 H 7.840 0.030 2 660 61 61 ASN HD22 H 6.964 0.030 2 661 61 61 ASN C C 175.197 0.300 1 662 62 62 GLY N N 107.804 0.300 1 663 62 62 GLY H H 8.195 0.030 1 664 62 62 GLY CA C 45.423 0.300 1 665 62 62 GLY HA2 H 3.551 0.030 2 666 62 62 GLY HA3 H 4.225 0.030 2 667 62 62 GLY C C 174.475 0.300 1 668 63 63 HIS N N 122.780 0.300 1 669 63 63 HIS H H 8.615 0.030 1 670 63 63 HIS CA C 55.653 0.300 1 671 63 63 HIS HA H 4.784 0.030 1 672 63 63 HIS CB C 29.357 0.300 1 673 63 63 HIS HB2 H 3.224 0.030 2 674 63 63 HIS HB3 H 3.393 0.030 2 675 63 63 HIS CD2 C 119.880 0.300 1 676 63 63 HIS HD2 H 7.296 0.030 1 677 63 63 HIS CE1 C 136.748 0.300 1 678 63 63 HIS HE1 H 8.296 0.030 1 679 63 63 HIS C C 173.926 0.300 1 680 64 64 GLU N N 119.741 0.300 1 681 64 64 GLU H H 8.681 0.030 1 682 64 64 GLU CA C 53.989 0.300 1 683 64 64 GLU HA H 5.835 0.030 1 684 64 64 GLU CB C 34.417 0.300 1 685 64 64 GLU HB2 H 1.900 0.030 2 686 64 64 GLU HB3 H 1.805 0.030 2 687 64 64 GLU CG C 36.276 0.300 1 688 64 64 GLU HG2 H 2.109 0.030 2 689 64 64 GLU HG3 H 2.291 0.030 2 690 64 64 GLU C C 176.358 0.300 1 691 65 65 GLY N N 105.646 0.300 1 692 65 65 GLY H H 8.399 0.030 1 693 65 65 GLY CA C 45.368 0.300 1 694 65 65 GLY HA2 H 3.959 0.030 2 695 65 65 GLY HA3 H 3.835 0.030 2 696 65 65 GLY C C 170.819 0.300 1 697 66 66 TYR N N 119.001 0.300 1 698 66 66 TYR H H 8.863 0.030 1 699 66 66 TYR CA C 59.140 0.300 1 700 66 66 TYR HA H 5.317 0.030 1 701 66 66 TYR CB C 40.974 0.300 1 702 66 66 TYR HB2 H 2.829 0.030 2 703 66 66 TYR HB3 H 2.621 0.030 2 704 66 66 TYR CD1 C 133.009 0.300 1 705 66 66 TYR HD1 H 6.983 0.030 1 706 66 66 TYR CD2 C 133.009 0.300 1 707 66 66 TYR HD2 H 6.983 0.030 1 708 66 66 TYR CE1 C 118.339 0.300 1 709 66 66 TYR HE1 H 6.866 0.030 1 710 66 66 TYR CE2 C 118.339 0.300 1 711 66 66 TYR HE2 H 6.866 0.030 1 712 66 66 TYR C C 176.158 0.300 1 713 67 67 VAL N N 112.145 0.300 1 714 67 67 VAL H H 9.180 0.030 1 715 67 67 VAL CA C 57.686 0.300 1 716 67 67 VAL HA H 4.803 0.030 1 717 67 67 VAL CB C 33.564 0.300 1 718 67 67 VAL HB H 1.699 0.030 1 719 67 67 VAL CG1 C 23.285 0.300 2 720 67 67 VAL HG1 H 0.929 0.030 1 721 67 67 VAL CG2 C 19.922 0.300 2 722 67 67 VAL HG2 H 0.627 0.030 1 723 67 67 VAL C C 172.139 0.300 1 724 68 68 PRO CA C 61.422 0.300 1 725 68 68 PRO HA H 3.745 0.030 1 726 68 68 PRO CB C 30.557 0.300 1 727 68 68 PRO HB2 H 1.386 0.030 2 728 68 68 PRO HB3 H 1.185 0.030 2 729 68 68 PRO CG C 27.384 0.300 1 730 68 68 PRO HG2 H 0.581 0.030 2 731 68 68 PRO HG3 H 0.640 0.030 2 732 68 68 PRO CD C 49.804 0.300 1 733 68 68 PRO HD2 H 2.101 0.030 2 734 68 68 PRO HD3 H 2.579 0.030 2 735 68 68 PRO C C 178.674 0.300 1 736 69 69 SER N N 122.331 0.300 1 737 69 69 SER H H 7.791 0.030 1 738 69 69 SER CA C 60.162 0.300 1 739 69 69 SER HA H 2.790 0.030 1 740 69 69 SER CB C 60.021 0.300 1 741 69 69 SER HB2 H 1.769 0.030 2 742 69 69 SER HB3 H 1.693 0.030 2 743 69 69 SER C C 176.238 0.300 1 744 70 70 SER N N 114.849 0.300 1 745 70 70 SER H H 7.812 0.030 1 746 70 70 SER CA C 59.590 0.300 1 747 70 70 SER HA H 4.095 0.030 1 748 70 70 SER CB C 62.885 0.300 1 749 70 70 SER HB2 H 3.766 0.030 2 750 70 70 SER HB3 H 3.968 0.030 2 751 70 70 SER C C 175.286 0.300 1 752 71 71 TYR N N 122.244 0.300 1 753 71 71 TYR H H 7.593 0.030 1 754 71 71 TYR CA C 58.102 0.300 1 755 71 71 TYR HA H 4.496 0.030 1 756 71 71 TYR CB C 37.631 0.300 1 757 71 71 TYR HB2 H 2.952 0.030 2 758 71 71 TYR HB3 H 3.190 0.030 2 759 71 71 TYR CD1 C 131.923 0.300 1 760 71 71 TYR HD1 H 7.097 0.030 1 761 71 71 TYR CD2 C 131.923 0.300 1 762 71 71 TYR HD2 H 7.097 0.030 1 763 71 71 TYR CE1 C 118.400 0.300 1 764 71 71 TYR HE1 H 6.900 0.030 1 765 71 71 TYR CE2 C 118.400 0.300 1 766 71 71 TYR HE2 H 6.900 0.030 1 767 71 71 TYR C C 174.002 0.300 1 768 72 72 LEU N N 119.079 0.300 1 769 72 72 LEU H H 7.270 0.030 1 770 72 72 LEU CA C 53.625 0.300 1 771 72 72 LEU HA H 5.388 0.030 1 772 72 72 LEU CB C 46.623 0.300 1 773 72 72 LEU HB2 H 1.744 0.030 2 774 72 72 LEU HB3 H 1.153 0.030 2 775 72 72 LEU CG C 25.862 0.300 1 776 72 72 LEU HG H 1.435 0.030 1 777 72 72 LEU CD1 C 27.951 0.300 2 778 72 72 LEU HD1 H 0.806 0.030 1 779 72 72 LEU CD2 C 22.243 0.300 2 780 72 72 LEU HD2 H 0.619 0.030 1 781 72 72 LEU C C 175.893 0.300 1 782 73 73 VAL N N 116.343 0.300 1 783 73 73 VAL H H 8.610 0.030 1 784 73 73 VAL CA C 59.707 0.300 1 785 73 73 VAL HA H 4.601 0.030 1 786 73 73 VAL CB C 35.811 0.300 1 787 73 73 VAL HB H 1.995 0.030 1 788 73 73 VAL CG1 C 20.498 0.300 2 789 73 73 VAL HG1 H 0.976 0.030 1 790 73 73 VAL CG2 C 20.834 0.300 2 791 73 73 VAL HG2 H 0.872 0.030 1 792 73 73 VAL C C 174.186 0.300 1 793 74 74 GLU N N 124.925 0.300 1 794 74 74 GLU H H 8.845 0.030 1 795 74 74 GLU CA C 57.745 0.300 1 796 74 74 GLU HA H 4.363 0.030 1 797 74 74 GLU CB C 30.164 0.300 1 798 74 74 GLU HB2 H 2.010 0.030 2 799 74 74 GLU HB3 H 1.958 0.030 2 800 74 74 GLU CG C 36.844 0.300 1 801 74 74 GLU HG2 H 2.198 0.030 2 802 74 74 GLU HG3 H 2.290 0.030 2 803 74 74 GLU C C 176.322 0.300 1 804 75 75 LYS N N 125.959 0.300 1 805 75 75 LYS H H 8.556 0.030 1 806 75 75 LYS CA C 57.115 0.300 1 807 75 75 LYS HA H 4.157 0.030 1 808 75 75 LYS CB C 33.626 0.300 1 809 75 75 LYS HB2 H 1.402 0.030 2 810 75 75 LYS HB3 H 1.782 0.030 2 811 75 75 LYS CG C 25.478 0.300 1 812 75 75 LYS HG2 H 1.346 0.030 1 813 75 75 LYS HG3 H 1.346 0.030 1 814 75 75 LYS CD C 30.011 0.300 1 815 75 75 LYS HD2 H 1.540 0.030 1 816 75 75 LYS HD3 H 1.540 0.030 1 817 75 75 LYS CE C 42.168 0.300 1 818 75 75 LYS HE2 H 2.912 0.030 1 819 75 75 LYS HE3 H 2.912 0.030 1 820 75 75 LYS C C 175.944 0.300 1 821 76 76 SER N N 121.519 0.300 1 822 76 76 SER H H 8.576 0.030 1 823 76 76 SER CA C 56.205 0.300 1 824 76 76 SER HA H 4.809 0.030 1 825 76 76 SER CB C 63.582 0.300 1 826 76 76 SER HB2 H 3.862 0.030 2 827 76 76 SER C C 172.875 0.300 1 828 77 77 PRO CA C 63.453 0.300 1 829 77 77 PRO HA H 4.434 0.030 1 830 77 77 PRO CB C 32.104 0.300 1 831 77 77 PRO HB2 H 1.911 0.030 2 832 77 77 PRO HB3 H 2.290 0.030 2 833 77 77 PRO CG C 27.235 0.300 1 834 77 77 PRO HG2 H 2.010 0.030 1 835 77 77 PRO HG3 H 2.010 0.030 1 836 77 77 PRO CD C 50.845 0.300 1 837 77 77 PRO HD2 H 3.803 0.030 2 838 77 77 PRO HD3 H 3.726 0.030 2 839 77 77 PRO C C 176.734 0.300 1 840 78 78 ASN N N 118.087 0.300 1 841 78 78 ASN H H 8.434 0.030 1 842 78 78 ASN CA C 53.314 0.300 1 843 78 78 ASN HA H 4.653 0.030 1 844 78 78 ASN CB C 38.823 0.300 1 845 78 78 ASN HB2 H 2.803 0.030 2 846 78 78 ASN HB3 H 2.705 0.030 2 847 78 78 ASN ND2 N 113.007 0.300 1 848 78 78 ASN HD21 H 7.608 0.030 2 849 78 78 ASN HD22 H 6.917 0.030 2 850 78 78 ASN C C 174.985 0.300 1 851 79 79 ASN N N 119.198 0.300 1 852 79 79 ASN H H 8.312 0.030 1 853 79 79 ASN CA C 53.379 0.300 1 854 79 79 ASN HA H 4.696 0.030 1 855 79 79 ASN CB C 38.827 0.300 1 856 79 79 ASN HB2 H 2.798 0.030 2 857 79 79 ASN HB3 H 2.713 0.030 2 858 79 79 ASN ND2 N 112.656 0.300 1 859 79 79 ASN HD21 H 7.541 0.030 2 860 79 79 ASN HD22 H 6.869 0.030 2 861 79 79 ASN C C 175.132 0.300 1 862 80 80 LEU N N 122.154 0.300 1 863 80 80 LEU H H 8.195 0.030 1 864 80 80 LEU CA C 55.523 0.300 1 865 80 80 LEU HA H 4.305 0.030 1 866 80 80 LEU CB C 42.304 0.300 1 867 80 80 LEU HB2 H 1.633 0.030 2 868 80 80 LEU HB3 H 1.585 0.030 2 869 80 80 LEU CG C 26.969 0.300 1 870 80 80 LEU HG H 1.591 0.030 1 871 80 80 LEU CD1 C 25.066 0.300 2 872 80 80 LEU HD1 H 0.896 0.030 1 873 80 80 LEU CD2 C 23.382 0.300 2 874 80 80 LEU HD2 H 0.832 0.030 1 875 80 80 LEU C C 177.461 0.300 1 876 81 81 GLU N N 121.156 0.300 1 877 81 81 GLU H H 8.341 0.030 1 878 81 81 GLU CA C 56.665 0.300 1 879 81 81 GLU HA H 4.253 0.030 1 880 81 81 GLU CB C 30.219 0.300 1 881 81 81 GLU HB2 H 1.892 0.030 2 882 81 81 GLU HB3 H 1.957 0.030 2 883 81 81 GLU CG C 36.233 0.300 1 884 81 81 GLU HG2 H 2.210 0.030 1 885 81 81 GLU HG3 H 2.210 0.030 1 886 81 81 GLU C C 176.365 0.300 1 887 82 82 THR N N 114.319 0.300 1 888 82 82 THR H H 7.970 0.030 1 889 82 82 THR CA C 61.517 0.300 1 890 82 82 THR HA H 4.211 0.030 1 891 82 82 THR CB C 69.881 0.300 1 892 82 82 THR HB H 4.072 0.030 1 893 82 82 THR CG2 C 21.445 0.300 1 894 82 82 THR HG2 H 1.051 0.030 1 895 82 82 THR C C 173.812 0.300 1 896 83 83 TYR N N 122.614 0.300 1 897 83 83 TYR H H 8.076 0.030 1 898 83 83 TYR CA C 57.640 0.300 1 899 83 83 TYR HA H 4.444 0.030 1 900 83 83 TYR CB C 38.964 0.300 1 901 83 83 TYR HB2 H 2.769 0.030 2 902 83 83 TYR HB3 H 2.721 0.030 2 903 83 83 TYR CD1 C 133.114 0.300 1 904 83 83 TYR HD1 H 6.898 0.030 1 905 83 83 TYR CD2 C 133.114 0.300 1 906 83 83 TYR HD2 H 6.898 0.030 1 907 83 83 TYR CE1 C 118.158 0.300 1 908 83 83 TYR HE1 H 6.670 0.030 1 909 83 83 TYR CE2 C 118.158 0.300 1 910 83 83 TYR HE2 H 6.670 0.030 1 911 83 83 TYR C C 175.115 0.300 1 912 84 84 GLU N N 122.790 0.300 1 913 84 84 GLU H H 7.995 0.030 1 914 84 84 GLU CA C 56.097 0.300 1 915 84 84 GLU HA H 4.227 0.030 1 916 84 84 GLU CB C 30.506 0.300 1 917 84 84 GLU HB2 H 1.712 0.030 2 918 84 84 GLU HB3 H 1.895 0.030 2 919 84 84 GLU CG C 36.275 0.300 1 920 84 84 GLU HG2 H 2.098 0.030 2 921 84 84 GLU HG3 H 2.043 0.030 2 922 84 84 GLU C C 174.707 0.300 1 923 85 85 TRP N N 127.450 0.300 1 924 85 85 TRP H H 7.553 0.030 1 925 85 85 TRP CA C 58.534 0.300 1 926 85 85 TRP HA H 4.453 0.030 1 927 85 85 TRP CB C 30.183 0.300 1 928 85 85 TRP HB2 H 3.317 0.030 2 929 85 85 TRP HB3 H 3.109 0.030 2 930 85 85 TRP CD1 C 126.999 0.300 1 931 85 85 TRP HD1 H 7.163 0.030 1 932 85 85 TRP CE3 C 121.221 0.300 1 933 85 85 TRP HE3 H 7.637 0.030 1 934 85 85 TRP CZ2 C 114.410 0.300 1 935 85 85 TRP HZ2 H 7.335 0.030 1 936 85 85 TRP CZ3 C 121.777 0.300 1 937 85 85 TRP HZ3 H 7.098 0.030 1 938 85 85 TRP CH2 C 124.407 0.300 1 939 85 85 TRP HH2 H 7.130 0.030 1 940 85 85 TRP C C 180.969 0.300 1 stop_ save_