data_10149 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the CH domain from human MICAL-2 ; _BMRB_accession_number 10149 _BMRB_flat_file_name bmr10149.str _Entry_type new _Submission_date 2007-12-11 _Accession_date 2007-12-11 _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 Tomizawa T. . . 2 Tochio N. . . 3 Koshiba S. . . 4 Watanabe S. . . 5 Harada T. . . 6 Kigawa T. . . 7 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" 703 "13C chemical shifts" 529 "15N chemical shifts" 123 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-12-11 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the CH domain from human MICAL-2' _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 Tomizawa T. . . 2 Tochio N. . . 3 Koshiba S. . . 4 Watanabe S. . . 5 Harada T. . . 6 Kigawa T. . . 7 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 'Protein MICAL-2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Protein MICAL-2' $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 'CH domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; GSSGSSGDIRPSKLLTWCQQ QTEGYQHVNVTDLTTSWRSG LALCAIIHRFRPELINFDSL NEDDAVENNQLAFDVAEREF GIPPVTTGKEMASAQEPDKL SMVMYLSKFYELFRGTPLRP V ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ASP 9 ILE 10 ARG 11 PRO 12 SER 13 LYS 14 LEU 15 LEU 16 THR 17 TRP 18 CYS 19 GLN 20 GLN 21 GLN 22 THR 23 GLU 24 GLY 25 TYR 26 GLN 27 HIS 28 VAL 29 ASN 30 VAL 31 THR 32 ASP 33 LEU 34 THR 35 THR 36 SER 37 TRP 38 ARG 39 SER 40 GLY 41 LEU 42 ALA 43 LEU 44 CYS 45 ALA 46 ILE 47 ILE 48 HIS 49 ARG 50 PHE 51 ARG 52 PRO 53 GLU 54 LEU 55 ILE 56 ASN 57 PHE 58 ASP 59 SER 60 LEU 61 ASN 62 GLU 63 ASP 64 ASP 65 ALA 66 VAL 67 GLU 68 ASN 69 ASN 70 GLN 71 LEU 72 ALA 73 PHE 74 ASP 75 VAL 76 ALA 77 GLU 78 ARG 79 GLU 80 PHE 81 GLY 82 ILE 83 PRO 84 PRO 85 VAL 86 THR 87 THR 88 GLY 89 LYS 90 GLU 91 MET 92 ALA 93 SER 94 ALA 95 GLN 96 GLU 97 PRO 98 ASP 99 LYS 100 LEU 101 SER 102 MET 103 VAL 104 MET 105 TYR 106 LEU 107 SER 108 LYS 109 PHE 110 TYR 111 GLU 112 LEU 113 PHE 114 ARG 115 GLY 116 THR 117 PRO 118 LEU 119 ARG 120 PRO 121 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2E9K "Solution Structure Of The Ch Domain From Human Mical-2" 100.00 121 100.00 100.00 1.47e-84 GB EFB30164 "hypothetical protein PANDA_014826, partial [Ailuropoda melanoleuca]" 94.21 1110 98.25 99.12 1.38e-70 REF XP_003919889 "PREDICTED: protein-methionine sulfoxide oxidase MICAL2 isoform X2 [Saimiri boliviensis boliviensis]" 94.21 1101 98.25 100.00 4.70e-71 REF XP_004394651 "PREDICTED: protein-methionine sulfoxide oxidase MICAL2 isoform X1 [Odobenus rosmarus divergens]" 94.21 1124 98.25 100.00 1.05e-70 REF XP_004394652 "PREDICTED: protein-methionine sulfoxide oxidase MICAL2 isoform X2 [Odobenus rosmarus divergens]" 94.21 1103 98.25 100.00 1.01e-70 REF XP_004394653 "PREDICTED: protein-methionine sulfoxide oxidase MICAL2 isoform X3 [Odobenus rosmarus divergens]" 94.21 1019 98.25 100.00 9.55e-71 REF XP_004394654 "PREDICTED: protein-methionine sulfoxide oxidase MICAL2 isoform X4 [Odobenus rosmarus divergens]" 94.21 983 98.25 100.00 1.03e-70 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 P060522-24 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(pH 7.0)' 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 20060524 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRview _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 'Guntert, 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 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-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 296 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 13C-separated NOESY' '3D 15N-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 'Protein MICAL-2' _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 6 6 SER CA C 58.867 0.300 1 2 6 6 SER HA H 4.432 0.030 1 3 6 6 SER CB C 63.603 0.300 1 4 6 6 SER HB2 H 3.895 0.030 1 5 6 6 SER HB3 H 3.895 0.030 1 6 6 6 SER C C 175.018 0.300 1 7 7 7 GLY N N 110.530 0.300 1 8 7 7 GLY H H 8.382 0.030 1 9 7 7 GLY CA C 45.311 0.300 1 10 7 7 GLY HA2 H 3.922 0.030 1 11 7 7 GLY HA3 H 3.922 0.030 1 12 7 7 GLY C C 173.740 0.300 1 13 8 8 ASP N N 120.471 0.300 1 14 8 8 ASP H H 8.121 0.030 1 15 8 8 ASP CA C 54.214 0.300 1 16 8 8 ASP HA H 4.560 0.030 1 17 8 8 ASP CB C 41.172 0.300 1 18 8 8 ASP HB2 H 2.651 0.030 2 19 8 8 ASP HB3 H 2.519 0.030 2 20 8 8 ASP C C 176.082 0.300 1 21 9 9 ILE N N 121.785 0.300 1 22 9 9 ILE H H 8.115 0.030 1 23 9 9 ILE CA C 60.327 0.300 1 24 9 9 ILE HA H 4.083 0.030 1 25 9 9 ILE CB C 38.394 0.300 1 26 9 9 ILE HB H 1.719 0.030 1 27 9 9 ILE CG1 C 27.517 0.300 1 28 9 9 ILE HG12 H 1.271 0.030 2 29 9 9 ILE HG13 H 1.065 0.030 2 30 9 9 ILE CG2 C 17.304 0.300 1 31 9 9 ILE HG2 H 0.639 0.030 1 32 9 9 ILE CD1 C 12.879 0.300 1 33 9 9 ILE HD1 H 0.560 0.030 1 34 9 9 ILE C C 175.579 0.300 1 35 10 10 ARG N N 125.977 0.300 1 36 10 10 ARG H H 8.319 0.030 1 37 10 10 ARG CA C 54.661 0.300 1 38 10 10 ARG HA H 4.493 0.030 1 39 10 10 ARG CB C 29.730 0.300 1 40 10 10 ARG HB2 H 1.881 0.030 2 41 10 10 ARG HB3 H 1.770 0.030 2 42 10 10 ARG CG C 26.838 0.300 1 43 10 10 ARG HG2 H 1.740 0.030 2 44 10 10 ARG HG3 H 1.657 0.030 2 45 10 10 ARG CD C 43.390 0.300 1 46 10 10 ARG HD2 H 3.194 0.030 1 47 10 10 ARG HD3 H 3.194 0.030 1 48 10 10 ARG C C 175.511 0.300 1 49 11 11 PRO CA C 65.595 0.300 1 50 11 11 PRO HA H 4.064 0.030 1 51 11 11 PRO CB C 31.690 0.300 1 52 11 11 PRO HB2 H 2.136 0.030 2 53 11 11 PRO HB3 H 2.024 0.030 2 54 11 11 PRO CG C 27.925 0.300 1 55 11 11 PRO HG2 H 1.906 0.030 2 56 11 11 PRO HG3 H 2.196 0.030 2 57 11 11 PRO CD C 50.592 0.300 1 58 11 11 PRO HD2 H 3.894 0.030 2 59 11 11 PRO HD3 H 3.762 0.030 2 60 12 12 SER CA C 60.656 0.300 1 61 12 12 SER HA H 4.194 0.030 1 62 12 12 SER CB C 62.321 0.300 1 63 12 12 SER HB2 H 3.942 0.030 1 64 12 12 SER HB3 H 3.942 0.030 1 65 13 13 LYS H H 7.510 0.030 1 66 13 13 LYS CA C 58.585 0.300 1 67 13 13 LYS HA H 4.186 0.030 1 68 13 13 LYS CB C 32.274 0.300 1 69 13 13 LYS HB2 H 1.856 0.030 1 70 13 13 LYS HB3 H 1.856 0.030 1 71 13 13 LYS CG C 25.152 0.300 1 72 13 13 LYS HG2 H 1.381 0.030 2 73 13 13 LYS HG3 H 1.527 0.030 2 74 13 13 LYS CD C 29.032 0.300 1 75 13 13 LYS HD2 H 1.712 0.030 1 76 13 13 LYS HD3 H 1.712 0.030 1 77 13 13 LYS CE C 42.138 0.300 1 78 13 13 LYS HE2 H 2.984 0.030 1 79 13 13 LYS HE3 H 2.984 0.030 1 80 13 13 LYS C C 179.028 0.300 1 81 14 14 LEU N N 121.315 0.300 1 82 14 14 LEU H H 7.968 0.030 1 83 14 14 LEU CA C 57.648 0.300 1 84 14 14 LEU HA H 3.889 0.030 1 85 14 14 LEU CB C 42.171 0.300 1 86 14 14 LEU HB2 H 1.849 0.030 2 87 14 14 LEU HB3 H 1.213 0.030 2 88 14 14 LEU CG C 27.022 0.300 1 89 14 14 LEU HG H 1.438 0.030 1 90 14 14 LEU CD1 C 23.269 0.300 2 91 14 14 LEU HD1 H 0.688 0.030 1 92 14 14 LEU CD2 C 27.207 0.300 2 93 14 14 LEU HD2 H 0.835 0.030 1 94 14 14 LEU C C 178.689 0.300 1 95 15 15 LEU N N 120.526 0.300 1 96 15 15 LEU H H 8.546 0.030 1 97 15 15 LEU CA C 59.227 0.300 1 98 15 15 LEU HA H 4.038 0.030 1 99 15 15 LEU CB C 40.993 0.300 1 100 15 15 LEU HB2 H 2.042 0.030 2 101 15 15 LEU HB3 H 1.382 0.030 2 102 15 15 LEU CG C 26.759 0.300 1 103 15 15 LEU HG H 1.365 0.030 1 104 15 15 LEU CD1 C 23.962 0.300 2 105 15 15 LEU HD1 H 0.706 0.030 1 106 15 15 LEU CD2 C 26.094 0.300 2 107 15 15 LEU HD2 H 0.846 0.030 1 108 15 15 LEU C C 178.020 0.300 1 109 16 16 THR N N 114.667 0.300 1 110 16 16 THR H H 7.945 0.030 1 111 16 16 THR CA C 66.778 0.300 1 112 16 16 THR HA H 4.162 0.030 1 113 16 16 THR CB C 68.914 0.300 1 114 16 16 THR HB H 4.234 0.030 1 115 16 16 THR CG2 C 22.054 0.300 1 116 16 16 THR HG2 H 1.341 0.030 1 117 16 16 THR C C 176.419 0.300 1 118 17 17 TRP N N 122.548 0.300 1 119 17 17 TRP H H 8.242 0.030 1 120 17 17 TRP CA C 63.006 0.300 1 121 17 17 TRP HA H 4.442 0.030 1 122 17 17 TRP CB C 28.530 0.300 1 123 17 17 TRP HB2 H 3.705 0.030 2 124 17 17 TRP HB3 H 3.512 0.030 2 125 17 17 TRP CD1 C 127.709 0.300 1 126 17 17 TRP HD1 H 7.605 0.030 1 127 17 17 TRP NE1 N 131.114 0.300 1 128 17 17 TRP HE1 H 10.636 0.030 1 129 17 17 TRP CE3 C 121.876 0.300 1 130 17 17 TRP HE3 H 8.037 0.030 1 131 17 17 TRP CZ2 C 114.257 0.300 1 132 17 17 TRP HZ2 H 7.202 0.030 1 133 17 17 TRP CZ3 C 121.018 0.300 1 134 17 17 TRP HZ3 H 7.036 0.030 1 135 17 17 TRP CH2 C 123.687 0.300 1 136 17 17 TRP HH2 H 6.990 0.030 1 137 17 17 TRP C C 178.678 0.300 1 138 18 18 CYS N N 117.202 0.300 1 139 18 18 CYS H H 8.993 0.030 1 140 18 18 CYS CA C 64.830 0.300 1 141 18 18 CYS HA H 3.855 0.030 1 142 18 18 CYS CB C 27.945 0.300 1 143 18 18 CYS HB2 H 3.620 0.030 2 144 18 18 CYS HB3 H 2.867 0.030 2 145 18 18 CYS C C 178.411 0.300 1 146 19 19 GLN N N 120.296 0.300 1 147 19 19 GLN H H 8.696 0.030 1 148 19 19 GLN CA C 59.705 0.300 1 149 19 19 GLN HA H 3.654 0.030 1 150 19 19 GLN CB C 27.820 0.300 1 151 19 19 GLN HB2 H 2.527 0.030 2 152 19 19 GLN HB3 H 1.946 0.030 2 153 19 19 GLN CG C 34.262 0.300 1 154 19 19 GLN HG2 H 2.546 0.030 2 155 19 19 GLN HG3 H 2.488 0.030 2 156 19 19 GLN NE2 N 109.450 0.300 1 157 19 19 GLN HE21 H 7.377 0.030 2 158 19 19 GLN HE22 H 6.830 0.030 2 159 19 19 GLN C C 177.957 0.300 1 160 20 20 GLN N N 119.247 0.300 1 161 20 20 GLN H H 8.306 0.030 1 162 20 20 GLN CA C 58.838 0.300 1 163 20 20 GLN HA H 4.016 0.030 1 164 20 20 GLN CB C 28.000 0.300 1 165 20 20 GLN HB2 H 2.205 0.030 2 166 20 20 GLN HB3 H 1.965 0.030 2 167 20 20 GLN CG C 33.978 0.300 1 168 20 20 GLN HG2 H 2.286 0.030 2 169 20 20 GLN HG3 H 2.608 0.030 2 170 20 20 GLN NE2 N 111.510 0.300 1 171 20 20 GLN HE21 H 7.544 0.030 2 172 20 20 GLN HE22 H 6.782 0.030 2 173 20 20 GLN C C 179.476 0.300 1 174 21 21 GLN N N 113.337 0.300 1 175 21 21 GLN H H 7.999 0.030 1 176 21 21 GLN CA C 55.909 0.300 1 177 21 21 GLN HA H 4.043 0.030 1 178 21 21 GLN CB C 27.676 0.300 1 179 21 21 GLN HB2 H 1.796 0.030 2 180 21 21 GLN HB3 H 1.233 0.030 2 181 21 21 GLN CG C 30.471 0.300 1 182 21 21 GLN HG2 H 0.983 0.030 2 183 21 21 GLN HG3 H 1.494 0.030 2 184 21 21 GLN NE2 N 110.765 0.300 1 185 21 21 GLN HE21 H 5.593 0.030 2 186 21 21 GLN HE22 H 6.618 0.030 2 187 21 21 GLN C C 177.394 0.300 1 188 22 22 THR N N 103.485 0.300 1 189 22 22 THR H H 7.119 0.030 1 190 22 22 THR CA C 61.272 0.300 1 191 22 22 THR HA H 4.092 0.030 1 192 22 22 THR CB C 69.448 0.300 1 193 22 22 THR HB H 4.235 0.030 1 194 22 22 THR CG2 C 22.116 0.300 1 195 22 22 THR HG2 H 0.915 0.030 1 196 22 22 THR C C 174.644 0.300 1 197 23 23 GLU N N 125.366 0.300 1 198 23 23 GLU H H 6.949 0.030 1 199 23 23 GLU CA C 58.389 0.300 1 200 23 23 GLU HA H 3.999 0.030 1 201 23 23 GLU CB C 29.683 0.300 1 202 23 23 GLU HB2 H 2.022 0.030 2 203 23 23 GLU HB3 H 1.881 0.030 2 204 23 23 GLU CG C 35.809 0.300 1 205 23 23 GLU HG2 H 2.335 0.030 2 206 23 23 GLU HG3 H 2.190 0.030 2 207 23 23 GLU C C 177.061 0.300 1 208 24 24 GLY N N 112.717 0.300 1 209 24 24 GLY H H 8.732 0.030 1 210 24 24 GLY CA C 45.326 0.300 1 211 24 24 GLY HA2 H 3.988 0.030 2 212 24 24 GLY HA3 H 3.538 0.030 2 213 24 24 GLY C C 174.531 0.300 1 214 25 25 TYR N N 120.189 0.300 1 215 25 25 TYR H H 7.488 0.030 1 216 25 25 TYR CA C 59.028 0.300 1 217 25 25 TYR HA H 3.947 0.030 1 218 25 25 TYR CB C 37.202 0.300 1 219 25 25 TYR HB2 H 2.555 0.030 2 220 25 25 TYR HB3 H 2.144 0.030 2 221 25 25 TYR CD1 C 132.245 0.300 1 222 25 25 TYR HD1 H 5.762 0.030 1 223 25 25 TYR CD2 C 132.245 0.300 1 224 25 25 TYR HD2 H 5.762 0.030 1 225 25 25 TYR CE1 C 117.382 0.300 1 226 25 25 TYR HE1 H 6.263 0.030 1 227 25 25 TYR CE2 C 117.382 0.300 1 228 25 25 TYR HE2 H 6.263 0.030 1 229 25 25 TYR C C 176.354 0.300 1 230 26 26 GLN N N 125.301 0.300 1 231 26 26 GLN H H 8.877 0.030 1 232 26 26 GLN CA C 56.923 0.300 1 233 26 26 GLN HA H 3.866 0.030 1 234 26 26 GLN CB C 28.808 0.300 1 235 26 26 GLN HB2 H 1.851 0.030 2 236 26 26 GLN HB3 H 1.670 0.030 2 237 26 26 GLN CG C 33.672 0.300 1 238 26 26 GLN HG2 H 2.055 0.030 2 239 26 26 GLN HG3 H 2.182 0.030 2 240 26 26 GLN NE2 N 112.367 0.300 1 241 26 26 GLN HE21 H 6.852 0.030 2 242 26 26 GLN HE22 H 7.467 0.030 2 243 26 26 GLN C C 175.582 0.300 1 244 27 27 HIS N N 111.738 0.300 1 245 27 27 HIS H H 8.581 0.030 1 246 27 27 HIS CA C 56.937 0.300 1 247 27 27 HIS HA H 4.174 0.030 1 248 27 27 HIS CB C 26.839 0.300 1 249 27 27 HIS HB2 H 3.551 0.030 2 250 27 27 HIS HB3 H 3.274 0.030 2 251 27 27 HIS CD2 C 120.183 0.300 1 252 27 27 HIS HD2 H 7.174 0.030 1 253 27 27 HIS CE1 C 136.924 0.300 1 254 27 27 HIS HE1 H 8.332 0.030 1 255 27 27 HIS C C 172.979 0.300 1 256 28 28 VAL N N 118.229 0.300 1 257 28 28 VAL H H 7.377 0.030 1 258 28 28 VAL CA C 61.927 0.300 1 259 28 28 VAL HA H 3.922 0.030 1 260 28 28 VAL CB C 33.373 0.300 1 261 28 28 VAL HB H 1.834 0.030 1 262 28 28 VAL CG1 C 22.255 0.300 2 263 28 28 VAL HG1 H 0.670 0.030 1 264 28 28 VAL CG2 C 22.775 0.300 2 265 28 28 VAL HG2 H 0.707 0.030 1 266 28 28 VAL C C 174.687 0.300 1 267 29 29 ASN N N 125.832 0.300 1 268 29 29 ASN H H 8.604 0.030 1 269 29 29 ASN CA C 52.651 0.300 1 270 29 29 ASN HA H 4.682 0.030 1 271 29 29 ASN CB C 39.124 0.300 1 272 29 29 ASN HB2 H 2.564 0.030 2 273 29 29 ASN HB3 H 2.644 0.030 2 274 29 29 ASN ND2 N 111.668 0.300 1 275 29 29 ASN HD21 H 6.685 0.030 2 276 29 29 ASN HD22 H 7.464 0.030 2 277 29 29 ASN C C 173.380 0.300 1 278 30 30 VAL N N 125.146 0.300 1 279 30 30 VAL H H 9.203 0.030 1 280 30 30 VAL CA C 63.838 0.300 1 281 30 30 VAL HA H 3.699 0.030 1 282 30 30 VAL CB C 31.136 0.300 1 283 30 30 VAL HB H 1.780 0.030 1 284 30 30 VAL CG1 C 22.607 0.300 2 285 30 30 VAL HG1 H 1.022 0.030 1 286 30 30 VAL CG2 C 22.191 0.300 2 287 30 30 VAL HG2 H 0.292 0.030 1 288 30 30 VAL C C 176.046 0.300 1 289 31 31 THR N N 118.952 0.300 1 290 31 31 THR H H 8.396 0.030 1 291 31 31 THR CA C 60.985 0.300 1 292 31 31 THR HA H 4.316 0.030 1 293 31 31 THR CB C 70.087 0.300 1 294 31 31 THR HB H 4.367 0.030 1 295 31 31 THR CG2 C 21.420 0.300 1 296 31 31 THR HG2 H 0.995 0.030 1 297 31 31 THR C C 173.296 0.300 1 298 32 32 ASP N N 120.757 0.300 1 299 32 32 ASP H H 8.078 0.030 1 300 32 32 ASP CA C 53.069 0.300 1 301 32 32 ASP HA H 4.536 0.030 1 302 32 32 ASP CB C 41.527 0.300 1 303 32 32 ASP HB2 H 3.332 0.030 2 304 32 32 ASP HB3 H 3.104 0.030 2 305 32 32 ASP C C 174.931 0.300 1 306 33 33 LEU N N 117.024 0.300 1 307 33 33 LEU H H 8.733 0.030 1 308 33 33 LEU CA C 54.453 0.300 1 309 33 33 LEU HA H 4.834 0.030 1 310 33 33 LEU CB C 41.867 0.300 1 311 33 33 LEU HB2 H 1.593 0.030 2 312 33 33 LEU HB3 H 1.725 0.030 2 313 33 33 LEU CG C 27.054 0.300 1 314 33 33 LEU HG H 1.620 0.030 1 315 33 33 LEU CD1 C 26.742 0.300 2 316 33 33 LEU HD1 H 0.910 0.030 1 317 33 33 LEU CD2 C 23.270 0.300 2 318 33 33 LEU HD2 H 0.761 0.030 1 319 33 33 LEU C C 174.039 0.300 1 320 34 34 THR N N 103.873 0.300 1 321 34 34 THR H H 7.900 0.030 1 322 34 34 THR CA C 60.434 0.300 1 323 34 34 THR HA H 4.519 0.030 1 324 34 34 THR CB C 70.237 0.300 1 325 34 34 THR HB H 4.259 0.030 1 326 34 34 THR CG2 C 23.184 0.300 1 327 34 34 THR HG2 H 1.055 0.030 1 328 34 34 THR C C 175.954 0.300 1 329 35 35 THR N N 118.103 0.300 1 330 35 35 THR H H 9.363 0.030 1 331 35 35 THR CA C 66.422 0.300 1 332 35 35 THR HA H 3.981 0.030 1 333 35 35 THR CB C 68.720 0.300 1 334 35 35 THR HB H 4.340 0.030 1 335 35 35 THR CG2 C 22.387 0.300 1 336 35 35 THR HG2 H 1.461 0.030 1 337 35 35 THR C C 177.778 0.300 1 338 36 36 SER N N 120.417 0.300 1 339 36 36 SER H H 10.544 0.030 1 340 36 36 SER CA C 61.076 0.300 1 341 36 36 SER HA H 4.395 0.030 1 342 36 36 SER CB C 63.485 0.300 1 343 36 36 SER HB2 H 3.823 0.030 2 344 36 36 SER HB3 H 3.917 0.030 2 345 36 36 SER C C 173.956 0.300 1 346 37 37 TRP N N 121.387 0.300 1 347 37 37 TRP H H 8.126 0.030 1 348 37 37 TRP CA C 57.689 0.300 1 349 37 37 TRP HA H 4.340 0.030 1 350 37 37 TRP CB C 28.915 0.300 1 351 37 37 TRP HB2 H 3.654 0.030 2 352 37 37 TRP HB3 H 3.053 0.030 2 353 37 37 TRP CD1 C 127.381 0.300 1 354 37 37 TRP HD1 H 6.926 0.030 1 355 37 37 TRP NE1 N 128.240 0.300 1 356 37 37 TRP HE1 H 10.532 0.030 1 357 37 37 TRP CE3 C 121.542 0.300 1 358 37 37 TRP HE3 H 6.520 0.030 1 359 37 37 TRP CZ2 C 113.972 0.300 1 360 37 37 TRP HZ2 H 7.131 0.030 1 361 37 37 TRP CZ3 C 121.431 0.300 1 362 37 37 TRP HZ3 H 7.875 0.030 1 363 37 37 TRP CH2 C 122.628 0.300 1 364 37 37 TRP HH2 H 6.835 0.030 1 365 37 37 TRP C C 176.751 0.300 1 366 38 38 ARG N N 121.787 0.300 1 367 38 38 ARG H H 7.473 0.030 1 368 38 38 ARG CA C 60.250 0.300 1 369 38 38 ARG HA H 4.065 0.030 1 370 38 38 ARG CB C 30.807 0.300 1 371 38 38 ARG HB2 H 1.991 0.030 1 372 38 38 ARG HB3 H 1.991 0.030 1 373 38 38 ARG CG C 27.713 0.300 1 374 38 38 ARG HG2 H 1.846 0.030 2 375 38 38 ARG HG3 H 2.027 0.030 2 376 38 38 ARG CD C 44.041 0.300 1 377 38 38 ARG HD2 H 3.361 0.030 2 378 38 38 ARG HD3 H 3.289 0.030 2 379 38 38 ARG NE N 84.821 0.300 1 380 38 38 ARG HE H 7.239 0.030 1 381 38 38 ARG C C 177.636 0.300 1 382 39 39 SER N N 110.340 0.300 1 383 39 39 SER H H 8.665 0.030 1 384 39 39 SER CA C 59.336 0.300 1 385 39 39 SER HA H 4.349 0.030 1 386 39 39 SER CB C 64.907 0.300 1 387 39 39 SER HB2 H 4.070 0.030 2 388 39 39 SER HB3 H 4.281 0.030 2 389 39 39 SER C C 174.768 0.300 1 390 40 40 GLY N N 109.467 0.300 1 391 40 40 GLY H H 7.549 0.030 1 392 40 40 GLY CA C 46.347 0.300 1 393 40 40 GLY HA2 H 3.875 0.030 2 394 40 40 GLY HA3 H 3.915 0.030 2 395 40 40 GLY C C 173.725 0.300 1 396 41 41 LEU N N 117.562 0.300 1 397 41 41 LEU H H 7.287 0.030 1 398 41 41 LEU CA C 57.482 0.300 1 399 41 41 LEU HA H 3.882 0.030 1 400 41 41 LEU CB C 42.615 0.300 1 401 41 41 LEU HB2 H 1.593 0.030 2 402 41 41 LEU HB3 H 1.365 0.030 2 403 41 41 LEU CG C 27.054 0.300 1 404 41 41 LEU HG H 1.535 0.030 1 405 41 41 LEU CD1 C 26.433 0.300 2 406 41 41 LEU HD1 H 0.819 0.030 1 407 41 41 LEU CD2 C 23.546 0.300 2 408 41 41 LEU HD2 H 0.434 0.030 1 409 41 41 LEU C C 178.159 0.300 1 410 42 42 ALA N N 121.758 0.300 1 411 42 42 ALA H H 8.506 0.030 1 412 42 42 ALA CA C 55.694 0.300 1 413 42 42 ALA HA H 3.582 0.030 1 414 42 42 ALA CB C 17.039 0.300 1 415 42 42 ALA HB H 0.276 0.030 1 416 42 42 ALA C C 178.076 0.300 1 417 43 43 LEU N N 118.332 0.300 1 418 43 43 LEU H H 8.933 0.030 1 419 43 43 LEU CA C 57.425 0.300 1 420 43 43 LEU HA H 4.308 0.030 1 421 43 43 LEU CB C 42.068 0.300 1 422 43 43 LEU HB2 H 1.893 0.030 2 423 43 43 LEU HB3 H 1.736 0.030 2 424 43 43 LEU CG C 27.219 0.300 1 425 43 43 LEU HG H 1.640 0.030 1 426 43 43 LEU CD1 C 21.613 0.300 2 427 43 43 LEU HD1 H 0.417 0.030 1 428 43 43 LEU CD2 C 27.380 0.300 2 429 43 43 LEU HD2 H 1.249 0.030 1 430 43 43 LEU C C 179.198 0.300 1 431 44 44 CYS N N 115.098 0.300 1 432 44 44 CYS H H 7.607 0.030 1 433 44 44 CYS CA C 65.664 0.300 1 434 44 44 CYS HA H 4.035 0.030 1 435 44 44 CYS CB C 27.516 0.300 1 436 44 44 CYS HB2 H 3.159 0.030 2 437 44 44 CYS HB3 H 2.413 0.030 2 438 44 44 CYS C C 176.222 0.300 1 439 45 45 ALA N N 121.778 0.300 1 440 45 45 ALA H H 8.435 0.030 1 441 45 45 ALA CA C 55.306 0.300 1 442 45 45 ALA HA H 3.184 0.030 1 443 45 45 ALA CB C 17.395 0.300 1 444 45 45 ALA HB H 0.314 0.030 1 445 45 45 ALA C C 177.510 0.300 1 446 46 46 ILE N N 116.463 0.300 1 447 46 46 ILE H H 7.527 0.030 1 448 46 46 ILE CA C 65.137 0.300 1 449 46 46 ILE HA H 3.267 0.030 1 450 46 46 ILE CB C 37.084 0.300 1 451 46 46 ILE HB H 2.138 0.030 1 452 46 46 ILE CG1 C 29.582 0.300 1 453 46 46 ILE HG12 H 1.778 0.030 2 454 46 46 ILE HG13 H 1.063 0.030 2 455 46 46 ILE CG2 C 17.064 0.300 1 456 46 46 ILE HG2 H 1.053 0.030 1 457 46 46 ILE CD1 C 13.119 0.300 1 458 46 46 ILE HD1 H 0.963 0.030 1 459 46 46 ILE C C 176.744 0.300 1 460 47 47 ILE N N 115.676 0.300 1 461 47 47 ILE H H 7.786 0.030 1 462 47 47 ILE CA C 66.948 0.300 1 463 47 47 ILE HA H 3.754 0.030 1 464 47 47 ILE CB C 38.335 0.300 1 465 47 47 ILE HB H 2.026 0.030 1 466 47 47 ILE CG1 C 30.453 0.300 1 467 47 47 ILE HG12 H 2.331 0.030 2 468 47 47 ILE HG13 H 1.271 0.030 2 469 47 47 ILE CG2 C 18.109 0.300 1 470 47 47 ILE HG2 H 1.181 0.030 1 471 47 47 ILE CD1 C 14.900 0.300 1 472 47 47 ILE HD1 H 1.202 0.030 1 473 47 47 ILE C C 176.853 0.300 1 474 48 48 HIS N N 120.066 0.300 1 475 48 48 HIS H H 8.569 0.030 1 476 48 48 HIS CA C 60.767 0.300 1 477 48 48 HIS HA H 3.918 0.030 1 478 48 48 HIS CB C 31.245 0.300 1 479 48 48 HIS HB2 H 3.212 0.030 1 480 48 48 HIS HB3 H 3.212 0.030 1 481 48 48 HIS CD2 C 119.051 0.300 1 482 48 48 HIS HD2 H 8.393 0.030 1 483 48 48 HIS CE1 C 137.685 0.300 1 484 48 48 HIS HE1 H 7.698 0.030 1 485 48 48 HIS C C 175.841 0.300 1 486 49 49 ARG N N 118.781 0.300 1 487 49 49 ARG H H 8.572 0.030 1 488 49 49 ARG CA C 58.152 0.300 1 489 49 49 ARG HA H 3.680 0.030 1 490 49 49 ARG CB C 28.454 0.300 1 491 49 49 ARG HB2 H 1.973 0.030 2 492 49 49 ARG HB3 H 1.661 0.030 2 493 49 49 ARG CG C 26.065 0.300 1 494 49 49 ARG HG2 H 1.213 0.030 2 495 49 49 ARG HG3 H 0.743 0.030 2 496 49 49 ARG CD C 42.632 0.300 1 497 49 49 ARG HD2 H 2.908 0.030 1 498 49 49 ARG HD3 H 2.908 0.030 1 499 49 49 ARG NE N 85.630 0.300 1 500 49 49 ARG HE H 7.191 0.030 1 501 49 49 ARG C C 177.830 0.300 1 502 50 50 PHE N N 113.909 0.300 1 503 50 50 PHE H H 6.900 0.030 1 504 50 50 PHE CA C 59.885 0.300 1 505 50 50 PHE HA H 4.281 0.030 1 506 50 50 PHE CB C 41.527 0.300 1 507 50 50 PHE HB2 H 2.722 0.030 2 508 50 50 PHE HB3 H 1.845 0.030 2 509 50 50 PHE CD1 C 132.421 0.300 1 510 50 50 PHE HD1 H 7.129 0.030 1 511 50 50 PHE CD2 C 132.421 0.300 1 512 50 50 PHE HD2 H 7.129 0.030 1 513 50 50 PHE CE1 C 130.538 0.300 1 514 50 50 PHE HE1 H 7.085 0.030 1 515 50 50 PHE CE2 C 130.538 0.300 1 516 50 50 PHE HE2 H 7.085 0.030 1 517 50 50 PHE CZ C 129.654 0.300 1 518 50 50 PHE HZ H 7.139 0.030 1 519 50 50 PHE C C 176.867 0.300 1 520 51 51 ARG N N 120.652 0.300 1 521 51 51 ARG H H 9.059 0.030 1 522 51 51 ARG CA C 51.499 0.300 1 523 51 51 ARG HA H 4.942 0.030 1 524 51 51 ARG CB C 30.307 0.300 1 525 51 51 ARG HB2 H 1.863 0.030 2 526 51 51 ARG HB3 H 2.061 0.030 2 527 51 51 ARG CG C 25.915 0.300 1 528 51 51 ARG HG2 H 2.002 0.030 2 529 51 51 ARG HG3 H 1.548 0.030 2 530 51 51 ARG CD C 41.411 0.300 1 531 51 51 ARG HD2 H 3.536 0.030 2 532 51 51 ARG HD3 H 3.611 0.030 2 533 51 51 ARG NE N 84.172 0.300 1 534 51 51 ARG HE H 8.356 0.030 1 535 51 51 ARG C C 172.670 0.300 1 536 52 52 PRO CA C 64.948 0.300 1 537 52 52 PRO HA H 4.343 0.030 1 538 52 52 PRO CB C 31.091 0.300 1 539 52 52 PRO HB2 H 1.657 0.030 2 540 52 52 PRO HB3 H 1.792 0.030 2 541 52 52 PRO CG C 27.022 0.300 1 542 52 52 PRO HG2 H 1.869 0.030 1 543 52 52 PRO HG3 H 1.869 0.030 1 544 52 52 PRO CD C 49.967 0.300 1 545 52 52 PRO HD2 H 3.207 0.030 2 546 52 52 PRO HD3 H 3.673 0.030 2 547 52 52 PRO C C 177.406 0.300 1 548 53 53 GLU N N 118.219 0.300 1 549 53 53 GLU H H 9.784 0.030 1 550 53 53 GLU CA C 57.285 0.300 1 551 53 53 GLU HA H 4.322 0.030 1 552 53 53 GLU CB C 27.771 0.300 1 553 53 53 GLU HB2 H 2.046 0.030 1 554 53 53 GLU HB3 H 2.046 0.030 1 555 53 53 GLU CG C 35.627 0.300 1 556 53 53 GLU HG2 H 2.482 0.030 2 557 53 53 GLU HG3 H 2.064 0.030 2 558 53 53 GLU C C 177.957 0.300 1 559 54 54 LEU N N 119.316 0.300 1 560 54 54 LEU H H 8.212 0.030 1 561 54 54 LEU CA C 55.943 0.300 1 562 54 54 LEU HA H 4.337 0.030 1 563 54 54 LEU CB C 43.122 0.300 1 564 54 54 LEU HB2 H 2.049 0.030 2 565 54 54 LEU HB3 H 1.451 0.030 2 566 54 54 LEU CG C 27.200 0.300 1 567 54 54 LEU HG H 1.658 0.030 1 568 54 54 LEU CD1 C 26.572 0.300 2 569 54 54 LEU HD1 H 0.883 0.030 1 570 54 54 LEU CD2 C 22.131 0.300 2 571 54 54 LEU HD2 H 0.826 0.030 1 572 54 54 LEU C C 177.159 0.300 1 573 55 55 ILE N N 115.493 0.300 1 574 55 55 ILE H H 6.990 0.030 1 575 55 55 ILE CA C 59.645 0.300 1 576 55 55 ILE HA H 4.230 0.030 1 577 55 55 ILE CB C 43.159 0.300 1 578 55 55 ILE HB H 1.829 0.030 1 579 55 55 ILE CG1 C 27.549 0.300 1 580 55 55 ILE HG12 H 1.651 0.030 2 581 55 55 ILE HG13 H 1.254 0.030 2 582 55 55 ILE CG2 C 16.440 0.300 1 583 55 55 ILE HG2 H 0.876 0.030 1 584 55 55 ILE CD1 C 13.374 0.300 1 585 55 55 ILE HD1 H 1.016 0.030 1 586 55 55 ILE C C 173.302 0.300 1 587 56 56 ASN N N 124.568 0.300 1 588 56 56 ASN H H 8.984 0.030 1 589 56 56 ASN CA C 51.198 0.300 1 590 56 56 ASN HA H 5.100 0.030 1 591 56 56 ASN CB C 36.452 0.300 1 592 56 56 ASN HB2 H 2.978 0.030 2 593 56 56 ASN HB3 H 2.764 0.030 2 594 56 56 ASN ND2 N 111.138 0.300 1 595 56 56 ASN HD21 H 6.936 0.030 2 596 56 56 ASN HD22 H 7.671 0.030 2 597 56 56 ASN C C 175.902 0.300 1 598 57 57 PHE N N 126.548 0.300 1 599 57 57 PHE H H 7.219 0.030 1 600 57 57 PHE CA C 62.399 0.300 1 601 57 57 PHE HA H 3.514 0.030 1 602 57 57 PHE CB C 39.553 0.300 1 603 57 57 PHE HB2 H 2.364 0.030 2 604 57 57 PHE HB3 H 2.496 0.030 2 605 57 57 PHE CD1 C 131.581 0.300 1 606 57 57 PHE HD1 H 6.823 0.030 1 607 57 57 PHE CD2 C 131.581 0.300 1 608 57 57 PHE HD2 H 6.823 0.030 1 609 57 57 PHE CE1 C 132.310 0.300 1 610 57 57 PHE HE1 H 7.492 0.030 1 611 57 57 PHE CE2 C 132.310 0.300 1 612 57 57 PHE HE2 H 7.492 0.030 1 613 57 57 PHE CZ C 130.497 0.300 1 614 57 57 PHE HZ H 7.418 0.030 1 615 57 57 PHE C C 176.597 0.300 1 616 58 58 ASP N N 116.755 0.300 1 617 58 58 ASP H H 8.691 0.030 1 618 58 58 ASP CA C 56.635 0.300 1 619 58 58 ASP HA H 4.324 0.030 1 620 58 58 ASP CB C 40.262 0.300 1 621 58 58 ASP HB2 H 2.649 0.030 2 622 58 58 ASP HB3 H 2.721 0.030 2 623 58 58 ASP C C 176.562 0.300 1 624 59 59 SER N N 112.320 0.300 1 625 59 59 SER H H 7.412 0.030 1 626 59 59 SER CA C 58.740 0.300 1 627 59 59 SER HA H 4.365 0.030 1 628 59 59 SER CB C 64.598 0.300 1 629 59 59 SER HB2 H 3.909 0.030 2 630 59 59 SER HB3 H 3.788 0.030 2 631 59 59 SER C C 174.309 0.300 1 632 60 60 LEU N N 121.693 0.300 1 633 60 60 LEU H H 7.176 0.030 1 634 60 60 LEU CA C 54.593 0.300 1 635 60 60 LEU HA H 4.196 0.030 1 636 60 60 LEU CB C 40.943 0.300 1 637 60 60 LEU HB2 H 1.159 0.030 2 638 60 60 LEU HB3 H 0.856 0.030 2 639 60 60 LEU CG C 25.735 0.300 1 640 60 60 LEU HG H 1.559 0.030 1 641 60 60 LEU CD1 C 26.959 0.300 2 642 60 60 LEU HD1 H 0.432 0.030 1 643 60 60 LEU CD2 C 20.840 0.300 2 644 60 60 LEU HD2 H 0.573 0.030 1 645 60 60 LEU C C 176.774 0.300 1 646 61 61 ASN N N 121.648 0.300 1 647 61 61 ASN H H 9.391 0.030 1 648 61 61 ASN CA C 51.763 0.300 1 649 61 61 ASN HA H 4.721 0.030 1 650 61 61 ASN CB C 40.025 0.300 1 651 61 61 ASN HB2 H 2.872 0.030 2 652 61 61 ASN HB3 H 2.669 0.030 2 653 61 61 ASN ND2 N 113.978 0.300 1 654 61 61 ASN HD21 H 7.656 0.030 2 655 61 61 ASN HD22 H 6.945 0.030 2 656 61 61 ASN C C 176.599 0.300 1 657 62 62 GLU N N 126.707 0.300 1 658 62 62 GLU H H 9.255 0.030 1 659 62 62 GLU CA C 58.926 0.300 1 660 62 62 GLU HA H 3.688 0.030 1 661 62 62 GLU CB C 29.479 0.300 1 662 62 62 GLU HB2 H 1.709 0.030 1 663 62 62 GLU HB3 H 1.709 0.030 1 664 62 62 GLU CG C 35.322 0.300 1 665 62 62 GLU HG2 H 1.966 0.030 2 666 62 62 GLU HG3 H 2.083 0.030 2 667 62 62 GLU C C 176.196 0.300 1 668 63 63 ASP N N 116.763 0.300 1 669 63 63 ASP H H 8.317 0.030 1 670 63 63 ASP CA C 55.499 0.300 1 671 63 63 ASP HA H 4.509 0.030 1 672 63 63 ASP CB C 40.697 0.300 1 673 63 63 ASP HB2 H 2.709 0.030 2 674 63 63 ASP HB3 H 2.442 0.030 2 675 63 63 ASP C C 177.195 0.300 1 676 64 64 ASP N N 123.036 0.300 1 677 64 64 ASP H H 7.422 0.030 1 678 64 64 ASP CA C 52.760 0.300 1 679 64 64 ASP HA H 4.949 0.030 1 680 64 64 ASP CB C 38.920 0.300 1 681 64 64 ASP HB2 H 2.589 0.030 2 682 64 64 ASP HB3 H 3.017 0.030 2 683 64 64 ASP C C 174.979 0.300 1 684 65 65 ALA N N 123.411 0.300 1 685 65 65 ALA H H 7.527 0.030 1 686 65 65 ALA CA C 55.750 0.300 1 687 65 65 ALA HA H 4.295 0.030 1 688 65 65 ALA CB C 19.889 0.300 1 689 65 65 ALA HB H 1.502 0.030 1 690 65 65 ALA C C 181.114 0.300 1 691 66 66 VAL N N 119.151 0.300 1 692 66 66 VAL H H 8.305 0.030 1 693 66 66 VAL CA C 67.423 0.300 1 694 66 66 VAL HA H 3.292 0.030 1 695 66 66 VAL CB C 31.418 0.300 1 696 66 66 VAL HB H 1.958 0.030 1 697 66 66 VAL CG1 C 21.065 0.300 2 698 66 66 VAL HG1 H 0.797 0.030 1 699 66 66 VAL CG2 C 23.473 0.300 2 700 66 66 VAL HG2 H 1.025 0.030 1 701 66 66 VAL C C 177.471 0.300 1 702 67 67 GLU N N 117.895 0.300 1 703 67 67 GLU H H 8.256 0.030 1 704 67 67 GLU CA C 59.831 0.300 1 705 67 67 GLU HA H 3.901 0.030 1 706 67 67 GLU CB C 28.963 0.300 1 707 67 67 GLU HB2 H 1.947 0.030 1 708 67 67 GLU HB3 H 1.947 0.030 1 709 67 67 GLU CG C 36.945 0.300 1 710 67 67 GLU HG2 H 2.227 0.030 2 711 67 67 GLU HG3 H 2.416 0.030 2 712 67 67 GLU C C 179.796 0.300 1 713 68 68 ASN N N 119.611 0.300 1 714 68 68 ASN H H 9.019 0.030 1 715 68 68 ASN CA C 55.797 0.300 1 716 68 68 ASN HA H 4.325 0.030 1 717 68 68 ASN CB C 37.140 0.300 1 718 68 68 ASN HB2 H 2.939 0.030 2 719 68 68 ASN HB3 H 2.363 0.030 2 720 68 68 ASN ND2 N 110.768 0.300 1 721 68 68 ASN HD21 H 7.648 0.030 2 722 68 68 ASN HD22 H 6.643 0.030 2 723 68 68 ASN C C 177.193 0.300 1 724 69 69 ASN N N 115.555 0.300 1 725 69 69 ASN H H 7.589 0.030 1 726 69 69 ASN CA C 57.155 0.300 1 727 69 69 ASN HA H 3.880 0.030 1 728 69 69 ASN CB C 40.785 0.300 1 729 69 69 ASN HB2 H 2.685 0.030 2 730 69 69 ASN HB3 H 1.784 0.030 2 731 69 69 ASN ND2 N 114.346 0.300 1 732 69 69 ASN HD21 H 7.219 0.030 2 733 69 69 ASN HD22 H 6.737 0.030 2 734 69 69 ASN C C 175.062 0.300 1 735 70 70 GLN N N 115.794 0.300 1 736 70 70 GLN H H 8.058 0.030 1 737 70 70 GLN CA C 58.400 0.300 1 738 70 70 GLN HA H 3.591 0.030 1 739 70 70 GLN CB C 29.420 0.300 1 740 70 70 GLN HB2 H 2.266 0.030 2 741 70 70 GLN HB3 H 2.105 0.030 2 742 70 70 GLN CG C 34.255 0.300 1 743 70 70 GLN HG2 H 2.448 0.030 2 744 70 70 GLN HG3 H 2.707 0.030 2 745 70 70 GLN NE2 N 121.959 0.300 1 746 70 70 GLN HE21 H 7.939 0.030 2 747 70 70 GLN HE22 H 8.659 0.030 2 748 70 70 GLN C C 176.954 0.300 1 749 71 71 LEU N N 118.631 0.300 1 750 71 71 LEU H H 8.090 0.030 1 751 71 71 LEU CA C 58.121 0.300 1 752 71 71 LEU HA H 4.291 0.030 1 753 71 71 LEU CB C 42.100 0.300 1 754 71 71 LEU HB2 H 1.997 0.030 2 755 71 71 LEU HB3 H 1.641 0.030 2 756 71 71 LEU CG C 26.972 0.300 1 757 71 71 LEU HG H 1.474 0.030 1 758 71 71 LEU CD1 C 23.315 0.300 2 759 71 71 LEU HD1 H 1.008 0.030 1 760 71 71 LEU CD2 C 26.819 0.300 2 761 71 71 LEU HD2 H 1.028 0.030 1 762 71 71 LEU C C 177.664 0.300 1 763 72 72 ALA N N 119.977 0.300 1 764 72 72 ALA H H 7.274 0.030 1 765 72 72 ALA CA C 55.807 0.300 1 766 72 72 ALA HA H 3.873 0.030 1 767 72 72 ALA CB C 18.412 0.300 1 768 72 72 ALA HB H 1.607 0.030 1 769 72 72 ALA C C 179.676 0.300 1 770 73 73 PHE N N 115.018 0.300 1 771 73 73 PHE H H 8.722 0.030 1 772 73 73 PHE CA C 56.889 0.300 1 773 73 73 PHE HA H 4.848 0.030 1 774 73 73 PHE CB C 37.404 0.300 1 775 73 73 PHE HB2 H 3.321 0.030 2 776 73 73 PHE HB3 H 3.446 0.030 2 777 73 73 PHE CD1 C 131.025 0.300 1 778 73 73 PHE HD1 H 7.313 0.030 1 779 73 73 PHE CD2 C 131.025 0.300 1 780 73 73 PHE HD2 H 7.313 0.030 1 781 73 73 PHE CE1 C 130.315 0.300 1 782 73 73 PHE HE1 H 6.959 0.030 1 783 73 73 PHE CE2 C 130.315 0.300 1 784 73 73 PHE HE2 H 6.959 0.030 1 785 73 73 PHE CZ C 129.161 0.300 1 786 73 73 PHE HZ H 6.912 0.030 1 787 73 73 PHE C C 180.123 0.300 1 788 74 74 ASP N N 122.136 0.300 1 789 74 74 ASP H H 9.262 0.030 1 790 74 74 ASP CA C 57.648 0.300 1 791 74 74 ASP HA H 4.550 0.030 1 792 74 74 ASP CB C 40.073 0.300 1 793 74 74 ASP HB2 H 3.171 0.030 2 794 74 74 ASP HB3 H 2.698 0.030 2 795 74 74 ASP C C 179.818 0.300 1 796 75 75 VAL N N 122.521 0.300 1 797 75 75 VAL H H 9.080 0.030 1 798 75 75 VAL CA C 66.894 0.300 1 799 75 75 VAL HA H 3.611 0.030 1 800 75 75 VAL CB C 31.943 0.300 1 801 75 75 VAL HB H 2.280 0.030 1 802 75 75 VAL CG1 C 23.013 0.300 2 803 75 75 VAL HG1 H 0.857 0.030 1 804 75 75 VAL CG2 C 23.896 0.300 2 805 75 75 VAL HG2 H 1.186 0.030 1 806 75 75 VAL C C 177.813 0.300 1 807 76 76 ALA N N 121.109 0.300 1 808 76 76 ALA H H 8.813 0.030 1 809 76 76 ALA CA C 55.181 0.300 1 810 76 76 ALA HA H 4.092 0.030 1 811 76 76 ALA CB C 19.324 0.300 1 812 76 76 ALA HB H 1.995 0.030 1 813 76 76 ALA C C 180.373 0.300 1 814 77 77 GLU N N 120.309 0.300 1 815 77 77 GLU H H 8.257 0.030 1 816 77 77 GLU CA C 59.818 0.300 1 817 77 77 GLU HA H 3.982 0.030 1 818 77 77 GLU CB C 30.530 0.300 1 819 77 77 GLU HB2 H 2.305 0.030 2 820 77 77 GLU HB3 H 2.142 0.030 2 821 77 77 GLU CG C 36.121 0.300 1 822 77 77 GLU HG2 H 2.119 0.030 1 823 77 77 GLU HG3 H 2.119 0.030 1 824 77 77 GLU C C 178.591 0.300 1 825 78 78 ARG N N 119.060 0.300 1 826 78 78 ARG H H 8.325 0.030 1 827 78 78 ARG CA C 59.232 0.300 1 828 78 78 ARG HA H 4.048 0.030 1 829 78 78 ARG CB C 31.462 0.300 1 830 78 78 ARG HB2 H 1.987 0.030 2 831 78 78 ARG HB3 H 1.837 0.030 2 832 78 78 ARG CG C 27.631 0.300 1 833 78 78 ARG HG2 H 1.727 0.030 2 834 78 78 ARG HG3 H 1.497 0.030 2 835 78 78 ARG CD C 43.630 0.300 1 836 78 78 ARG HD2 H 3.242 0.030 1 837 78 78 ARG HD3 H 3.242 0.030 1 838 78 78 ARG NE N 85.209 0.300 1 839 78 78 ARG HE H 7.593 0.030 1 840 78 78 ARG C C 178.327 0.300 1 841 79 79 GLU N N 114.012 0.300 1 842 79 79 GLU H H 8.878 0.030 1 843 79 79 GLU CA C 56.599 0.300 1 844 79 79 GLU HA H 4.329 0.030 1 845 79 79 GLU CB C 28.771 0.300 1 846 79 79 GLU HB2 H 1.626 0.030 2 847 79 79 GLU HB3 H 1.090 0.030 2 848 79 79 GLU CG C 35.627 0.300 1 849 79 79 GLU HG2 H 2.241 0.030 2 850 79 79 GLU HG3 H 2.201 0.030 2 851 79 79 GLU C C 178.301 0.300 1 852 80 80 PHE N N 113.394 0.300 1 853 80 80 PHE H H 6.906 0.030 1 854 80 80 PHE CA C 53.518 0.300 1 855 80 80 PHE HA H 5.246 0.030 1 856 80 80 PHE CB C 39.910 0.300 1 857 80 80 PHE HB2 H 3.325 0.030 2 858 80 80 PHE HB3 H 3.126 0.030 2 859 80 80 PHE CD1 C 131.452 0.300 1 860 80 80 PHE HD1 H 7.141 0.030 1 861 80 80 PHE CD2 C 131.452 0.300 1 862 80 80 PHE HD2 H 7.141 0.030 1 863 80 80 PHE CE1 C 130.355 0.300 1 864 80 80 PHE HE1 H 7.455 0.030 1 865 80 80 PHE CE2 C 130.355 0.300 1 866 80 80 PHE HE2 H 7.455 0.030 1 867 80 80 PHE CZ C 128.797 0.300 1 868 80 80 PHE HZ H 7.271 0.030 1 869 80 80 PHE C C 176.487 0.300 1 870 81 81 GLY N N 108.698 0.300 1 871 81 81 GLY H H 7.352 0.030 1 872 81 81 GLY CA C 46.520 0.300 1 873 81 81 GLY HA2 H 3.975 0.030 1 874 81 81 GLY HA3 H 3.975 0.030 1 875 81 81 GLY C C 174.711 0.300 1 876 82 82 ILE N N 122.486 0.300 1 877 82 82 ILE H H 7.507 0.030 1 878 82 82 ILE CA C 58.810 0.300 1 879 82 82 ILE HA H 4.285 0.030 1 880 82 82 ILE CB C 39.376 0.300 1 881 82 82 ILE HB H 1.318 0.030 1 882 82 82 ILE CG1 C 27.009 0.300 1 883 82 82 ILE HG12 H 0.502 0.030 2 884 82 82 ILE HG13 H 1.280 0.030 2 885 82 82 ILE CG2 C 18.071 0.300 1 886 82 82 ILE HG2 H 0.581 0.030 1 887 82 82 ILE CD1 C 12.325 0.300 1 888 82 82 ILE HD1 H -0.261 0.030 1 889 82 82 ILE C C 172.836 0.300 1 890 83 83 PRO CA C 60.989 0.300 1 891 83 83 PRO HA H 4.589 0.030 1 892 83 83 PRO CB C 31.107 0.300 1 893 83 83 PRO HB2 H 2.362 0.030 2 894 83 83 PRO HB3 H 1.840 0.030 2 895 83 83 PRO CG C 27.401 0.300 1 896 83 83 PRO HG2 H 1.918 0.030 2 897 83 83 PRO HG3 H 1.950 0.030 2 898 83 83 PRO CD C 51.322 0.300 1 899 83 83 PRO HD2 H 3.592 0.030 2 900 83 83 PRO HD3 H 4.296 0.030 2 901 84 84 PRO CA C 62.860 0.300 1 902 84 84 PRO HA H 4.405 0.030 1 903 84 84 PRO CB C 32.638 0.300 1 904 84 84 PRO HB2 H 2.070 0.030 2 905 84 84 PRO HB3 H 1.789 0.030 2 906 84 84 PRO CG C 27.426 0.300 1 907 84 84 PRO HG2 H 2.080 0.030 1 908 84 84 PRO HG3 H 2.080 0.030 1 909 84 84 PRO CD C 50.520 0.300 1 910 84 84 PRO HD2 H 3.577 0.030 2 911 84 84 PRO HD3 H 3.635 0.030 2 912 84 84 PRO C C 177.894 0.300 1 913 85 85 VAL N N 114.062 0.300 1 914 85 85 VAL H H 6.621 0.030 1 915 85 85 VAL CA C 61.000 0.300 1 916 85 85 VAL HA H 4.080 0.030 1 917 85 85 VAL CB C 32.725 0.300 1 918 85 85 VAL HB H 1.753 0.030 1 919 85 85 VAL CG1 C 20.354 0.300 2 920 85 85 VAL HG1 H 0.543 0.030 1 921 85 85 VAL CG2 C 18.877 0.300 2 922 85 85 VAL HG2 H 0.365 0.030 1 923 85 85 VAL C C 174.315 0.300 1 924 86 86 THR N N 114.774 0.300 1 925 86 86 THR H H 6.827 0.030 1 926 86 86 THR CA C 59.336 0.300 1 927 86 86 THR HA H 4.442 0.030 1 928 86 86 THR CB C 68.016 0.300 1 929 86 86 THR HB H 4.110 0.030 1 930 86 86 THR CG2 C 18.874 0.300 1 931 86 86 THR HG2 H 0.940 0.030 1 932 86 86 THR C C 172.724 0.300 1 933 87 87 THR N N 109.655 0.300 1 934 87 87 THR H H 8.313 0.030 1 935 87 87 THR CA C 59.870 0.300 1 936 87 87 THR HA H 5.000 0.030 1 937 87 87 THR CB C 72.527 0.300 1 938 87 87 THR HB H 4.669 0.030 1 939 87 87 THR CG2 C 21.616 0.300 1 940 87 87 THR HG2 H 1.312 0.030 1 941 87 87 THR C C 176.440 0.300 1 942 88 88 GLY N N 110.531 0.300 1 943 88 88 GLY H H 9.655 0.030 1 944 88 88 GLY CA C 49.124 0.300 1 945 88 88 GLY HA2 H 4.115 0.030 2 946 88 88 GLY HA3 H 3.755 0.030 2 947 88 88 GLY C C 175.154 0.300 1 948 89 89 LYS N N 119.606 0.300 1 949 89 89 LYS H H 8.542 0.030 1 950 89 89 LYS CA C 59.687 0.300 1 951 89 89 LYS HA H 4.030 0.030 1 952 89 89 LYS CB C 32.733 0.300 1 953 89 89 LYS HB2 H 1.800 0.030 1 954 89 89 LYS HB3 H 1.800 0.030 1 955 89 89 LYS CG C 25.184 0.300 1 956 89 89 LYS HG2 H 1.408 0.030 2 957 89 89 LYS HG3 H 1.479 0.030 2 958 89 89 LYS CD C 29.444 0.300 1 959 89 89 LYS HD2 H 1.677 0.030 1 960 89 89 LYS HD3 H 1.677 0.030 1 961 89 89 LYS CE C 42.043 0.300 1 962 89 89 LYS HE2 H 2.974 0.030 1 963 89 89 LYS HE3 H 2.974 0.030 1 964 89 89 LYS C C 178.921 0.300 1 965 90 90 GLU N N 118.992 0.300 1 966 90 90 GLU H H 7.610 0.030 1 967 90 90 GLU CA C 59.238 0.300 1 968 90 90 GLU HA H 4.008 0.030 1 969 90 90 GLU CB C 29.946 0.300 1 970 90 90 GLU HB2 H 2.090 0.030 2 971 90 90 GLU HB3 H 2.167 0.030 2 972 90 90 GLU CG C 37.378 0.300 1 973 90 90 GLU HG2 H 2.178 0.030 1 974 90 90 GLU HG3 H 2.178 0.030 1 975 90 90 GLU C C 179.366 0.300 1 976 91 91 MET N N 120.109 0.300 1 977 91 91 MET H H 8.468 0.030 1 978 91 91 MET CA C 57.606 0.300 1 979 91 91 MET HA H 4.355 0.030 1 980 91 91 MET CB C 32.364 0.300 1 981 91 91 MET HB2 H 2.143 0.030 2 982 91 91 MET HB3 H 2.231 0.030 2 983 91 91 MET CG C 32.329 0.300 1 984 91 91 MET HG2 H 2.739 0.030 2 985 91 91 MET HG3 H 2.997 0.030 2 986 91 91 MET CE C 18.202 0.300 1 987 91 91 MET HE H 2.236 0.030 1 988 91 91 MET C C 177.168 0.300 1 989 92 92 ALA N N 115.912 0.300 1 990 92 92 ALA H H 7.876 0.030 1 991 92 92 ALA CA C 53.278 0.300 1 992 92 92 ALA HA H 4.316 0.030 1 993 92 92 ALA CB C 20.275 0.300 1 994 92 92 ALA HB H 1.354 0.030 1 995 92 92 ALA C C 178.672 0.300 1 996 93 93 SER N N 111.760 0.300 1 997 93 93 SER H H 7.431 0.030 1 998 93 93 SER CA C 58.584 0.300 1 999 93 93 SER HA H 4.471 0.030 1 1000 93 93 SER CB C 64.582 0.300 1 1001 93 93 SER HB2 H 4.049 0.030 2 1002 93 93 SER HB3 H 4.024 0.030 2 1003 93 93 SER C C 173.576 0.300 1 1004 94 94 ALA N N 123.381 0.300 1 1005 94 94 ALA H H 7.903 0.030 1 1006 94 94 ALA CA C 52.760 0.300 1 1007 94 94 ALA HA H 4.267 0.030 1 1008 94 94 ALA CB C 18.364 0.300 1 1009 94 94 ALA HB H 1.412 0.030 1 1010 94 94 ALA C C 177.611 0.300 1 1011 95 95 GLN N N 120.874 0.300 1 1012 95 95 GLN H H 8.305 0.030 1 1013 95 95 GLN CA C 56.821 0.300 1 1014 95 95 GLN HA H 4.185 0.030 1 1015 95 95 GLN CB C 29.052 0.300 1 1016 95 95 GLN HB2 H 2.002 0.030 2 1017 95 95 GLN HB3 H 2.092 0.030 2 1018 95 95 GLN CG C 33.922 0.300 1 1019 95 95 GLN HG2 H 2.380 0.030 1 1020 95 95 GLN HG3 H 2.380 0.030 1 1021 95 95 GLN NE2 N 112.646 0.300 1 1022 95 95 GLN HE21 H 6.874 0.030 2 1023 95 95 GLN HE22 H 7.613 0.030 2 1024 95 95 GLN C C 175.975 0.300 1 1025 96 96 GLU N N 120.251 0.300 1 1026 96 96 GLU H H 8.402 0.030 1 1027 96 96 GLU CA C 54.378 0.300 1 1028 96 96 GLU HA H 4.537 0.030 1 1029 96 96 GLU CB C 30.216 0.300 1 1030 96 96 GLU HB2 H 1.938 0.030 2 1031 96 96 GLU HB3 H 2.063 0.030 2 1032 96 96 GLU CG C 35.875 0.300 1 1033 96 96 GLU HG2 H 2.217 0.030 2 1034 96 96 GLU HG3 H 2.421 0.030 2 1035 96 96 GLU C C 173.618 0.300 1 1036 97 97 PRO CA C 62.763 0.300 1 1037 97 97 PRO HA H 4.362 0.030 1 1038 97 97 PRO CB C 32.356 0.300 1 1039 97 97 PRO HB2 H 2.341 0.030 2 1040 97 97 PRO HB3 H 1.649 0.030 2 1041 97 97 PRO CG C 27.631 0.300 1 1042 97 97 PRO HG2 H 1.931 0.030 2 1043 97 97 PRO HG3 H 2.079 0.030 2 1044 97 97 PRO CD C 50.648 0.300 1 1045 97 97 PRO HD2 H 3.382 0.030 2 1046 97 97 PRO HD3 H 3.870 0.030 2 1047 97 97 PRO C C 174.841 0.300 1 1048 98 98 ASP N N 120.272 0.300 1 1049 98 98 ASP H H 8.396 0.030 1 1050 98 98 ASP CA C 54.555 0.300 1 1051 98 98 ASP HA H 4.409 0.030 1 1052 98 98 ASP CB C 42.248 0.300 1 1053 98 98 ASP HB2 H 2.633 0.030 2 1054 98 98 ASP HB3 H 2.732 0.030 2 1055 98 98 ASP C C 176.253 0.300 1 1056 99 99 LYS N N 126.808 0.300 1 1057 99 99 LYS H H 8.454 0.030 1 1058 99 99 LYS CA C 60.158 0.300 1 1059 99 99 LYS HA H 3.705 0.030 1 1060 99 99 LYS CB C 32.832 0.300 1 1061 99 99 LYS HB2 H 1.789 0.030 1 1062 99 99 LYS HB3 H 1.789 0.030 1 1063 99 99 LYS CG C 25.041 0.300 1 1064 99 99 LYS HG2 H 1.329 0.030 1 1065 99 99 LYS HG3 H 1.329 0.030 1 1066 99 99 LYS CD C 29.490 0.300 1 1067 99 99 LYS HD2 H 1.709 0.030 1 1068 99 99 LYS HD3 H 1.709 0.030 1 1069 99 99 LYS CE C 42.022 0.300 1 1070 99 99 LYS HE2 H 2.903 0.030 1 1071 99 99 LYS HE3 H 2.903 0.030 1 1072 99 99 LYS C C 177.621 0.300 1 1073 100 100 LEU N N 118.450 0.300 1 1074 100 100 LEU H H 8.160 0.030 1 1075 100 100 LEU CA C 58.094 0.300 1 1076 100 100 LEU HA H 4.020 0.030 1 1077 100 100 LEU CB C 40.800 0.300 1 1078 100 100 LEU HB2 H 1.641 0.030 2 1079 100 100 LEU HB3 H 1.756 0.030 2 1080 100 100 LEU CG C 27.266 0.300 1 1081 100 100 LEU HG H 1.656 0.030 1 1082 100 100 LEU CD1 C 24.377 0.300 2 1083 100 100 LEU HD1 H 0.928 0.030 1 1084 100 100 LEU CD2 C 23.899 0.300 2 1085 100 100 LEU HD2 H 0.869 0.030 1 1086 100 100 LEU C C 179.776 0.300 1 1087 101 101 SER N N 115.644 0.300 1 1088 101 101 SER H H 8.047 0.030 1 1089 101 101 SER CA C 61.765 0.300 1 1090 101 101 SER HA H 4.174 0.030 1 1091 101 101 SER CB C 62.609 0.300 1 1092 101 101 SER HB2 H 3.918 0.030 2 1093 101 101 SER HB3 H 3.715 0.030 2 1094 101 101 SER C C 176.476 0.300 1 1095 102 102 MET N N 120.653 0.300 1 1096 102 102 MET H H 8.027 0.030 1 1097 102 102 MET CA C 56.380 0.300 1 1098 102 102 MET HA H 4.508 0.030 1 1099 102 102 MET CB C 30.731 0.300 1 1100 102 102 MET HB2 H 2.153 0.030 2 1101 102 102 MET HB3 H 1.956 0.030 2 1102 102 102 MET CG C 32.143 0.300 1 1103 102 102 MET HG2 H 2.644 0.030 2 1104 102 102 MET HG3 H 2.511 0.030 2 1105 102 102 MET CE C 15.276 0.300 1 1106 102 102 MET HE H 1.753 0.030 1 1107 102 102 MET C C 178.903 0.300 1 1108 103 103 VAL N N 119.836 0.300 1 1109 103 103 VAL H H 8.556 0.030 1 1110 103 103 VAL CA C 67.049 0.300 1 1111 103 103 VAL HA H 3.370 0.030 1 1112 103 103 VAL CB C 31.583 0.300 1 1113 103 103 VAL HB H 2.168 0.030 1 1114 103 103 VAL CG1 C 24.135 0.300 2 1115 103 103 VAL HG1 H 1.031 0.030 1 1116 103 103 VAL CG2 C 21.087 0.300 2 1117 103 103 VAL HG2 H 0.802 0.030 1 1118 103 103 VAL C C 179.225 0.300 1 1119 104 104 MET N N 120.390 0.300 1 1120 104 104 MET H H 8.112 0.030 1 1121 104 104 MET CA C 58.991 0.300 1 1122 104 104 MET HA H 4.047 0.030 1 1123 104 104 MET CB C 31.979 0.300 1 1124 104 104 MET HB2 H 2.156 0.030 2 1125 104 104 MET HB3 H 2.246 0.030 2 1126 104 104 MET CG C 31.895 0.300 1 1127 104 104 MET HG2 H 2.553 0.030 2 1128 104 104 MET HG3 H 2.739 0.030 2 1129 104 104 MET CE C 16.891 0.300 1 1130 104 104 MET HE H 2.065 0.030 1 1131 104 104 MET C C 178.210 0.300 1 1132 105 105 TYR N N 120.956 0.300 1 1133 105 105 TYR H H 8.185 0.030 1 1134 105 105 TYR CA C 61.449 0.300 1 1135 105 105 TYR HA H 4.317 0.030 1 1136 105 105 TYR CB C 40.259 0.300 1 1137 105 105 TYR HB2 H 3.158 0.030 2 1138 105 105 TYR HB3 H 2.932 0.030 2 1139 105 105 TYR CD1 C 132.743 0.300 1 1140 105 105 TYR HD1 H 6.990 0.030 1 1141 105 105 TYR CD2 C 132.743 0.300 1 1142 105 105 TYR HD2 H 6.990 0.030 1 1143 105 105 TYR CE1 C 118.943 0.300 1 1144 105 105 TYR HE1 H 7.006 0.030 1 1145 105 105 TYR CE2 C 118.943 0.300 1 1146 105 105 TYR HE2 H 7.006 0.030 1 1147 105 105 TYR C C 177.805 0.300 1 1148 106 106 LEU N N 116.468 0.300 1 1149 106 106 LEU H H 9.088 0.030 1 1150 106 106 LEU CA C 57.744 0.300 1 1151 106 106 LEU HA H 4.139 0.030 1 1152 106 106 LEU CB C 42.285 0.300 1 1153 106 106 LEU HB2 H 1.846 0.030 2 1154 106 106 LEU HB3 H 0.998 0.030 2 1155 106 106 LEU CG C 27.136 0.300 1 1156 106 106 LEU HG H 1.581 0.030 1 1157 106 106 LEU CD1 C 24.577 0.300 2 1158 106 106 LEU HD1 H -0.250 0.030 1 1159 106 106 LEU CD2 C 21.652 0.300 2 1160 106 106 LEU HD2 H 0.214 0.030 1 1161 106 106 LEU C C 180.758 0.300 1 1162 107 107 SER N N 114.570 0.300 1 1163 107 107 SER H H 8.338 0.030 1 1164 107 107 SER CA C 63.030 0.300 1 1165 107 107 SER HA H 4.016 0.030 1 1166 107 107 SER CB C 62.866 0.300 1 1167 107 107 SER HB2 H 3.998 0.030 2 1168 107 107 SER HB3 H 3.903 0.030 2 1169 107 107 SER C C 175.377 0.300 1 1170 108 108 LYS N N 120.221 0.300 1 1171 108 108 LYS H H 7.522 0.030 1 1172 108 108 LYS CA C 58.870 0.300 1 1173 108 108 LYS HA H 3.910 0.030 1 1174 108 108 LYS CB C 31.719 0.300 1 1175 108 108 LYS HB2 H 1.866 0.030 2 1176 108 108 LYS HB3 H 1.387 0.030 2 1177 108 108 LYS CG C 25.441 0.300 1 1178 108 108 LYS HG2 H 1.449 0.030 2 1179 108 108 LYS HG3 H 1.717 0.030 2 1180 108 108 LYS CD C 29.348 0.300 1 1181 108 108 LYS HD2 H 1.604 0.030 1 1182 108 108 LYS HD3 H 1.604 0.030 1 1183 108 108 LYS CE C 42.519 0.300 1 1184 108 108 LYS HE2 H 2.981 0.030 2 1185 108 108 LYS HE3 H 2.921 0.030 2 1186 108 108 LYS C C 179.587 0.300 1 1187 109 109 PHE N N 118.900 0.300 1 1188 109 109 PHE H H 7.282 0.030 1 1189 109 109 PHE CA C 61.501 0.300 1 1190 109 109 PHE HA H 3.550 0.030 1 1191 109 109 PHE CB C 38.201 0.300 1 1192 109 109 PHE HB2 H 3.362 0.030 2 1193 109 109 PHE HB3 H 2.872 0.030 2 1194 109 109 PHE CD1 C 131.254 0.300 1 1195 109 109 PHE HD1 H 7.195 0.030 1 1196 109 109 PHE CD2 C 131.254 0.300 1 1197 109 109 PHE HD2 H 7.195 0.030 1 1198 109 109 PHE CE1 C 131.343 0.300 1 1199 109 109 PHE HE1 H 6.626 0.030 1 1200 109 109 PHE CE2 C 131.343 0.300 1 1201 109 109 PHE HE2 H 6.626 0.030 1 1202 109 109 PHE CZ C 130.137 0.300 1 1203 109 109 PHE HZ H 7.276 0.030 1 1204 109 109 PHE C C 176.181 0.300 1 1205 110 110 TYR N N 120.089 0.300 1 1206 110 110 TYR H H 7.417 0.030 1 1207 110 110 TYR CA C 60.263 0.300 1 1208 110 110 TYR HA H 2.584 0.030 1 1209 110 110 TYR CB C 38.138 0.300 1 1210 110 110 TYR HB2 H 2.055 0.030 2 1211 110 110 TYR HB3 H 2.734 0.030 2 1212 110 110 TYR CD1 C 132.674 0.300 1 1213 110 110 TYR HD1 H 5.994 0.030 1 1214 110 110 TYR CD2 C 132.674 0.300 1 1215 110 110 TYR HD2 H 5.994 0.030 1 1216 110 110 TYR CE1 C 117.373 0.300 1 1217 110 110 TYR HE1 H 6.357 0.030 1 1218 110 110 TYR CE2 C 117.373 0.300 1 1219 110 110 TYR HE2 H 6.357 0.030 1 1220 110 110 TYR C C 176.298 0.300 1 1221 111 111 GLU N N 115.750 0.300 1 1222 111 111 GLU H H 7.899 0.030 1 1223 111 111 GLU CA C 58.712 0.300 1 1224 111 111 GLU HA H 3.528 0.030 1 1225 111 111 GLU CB C 29.429 0.300 1 1226 111 111 GLU HB2 H 1.796 0.030 1 1227 111 111 GLU HB3 H 1.796 0.030 1 1228 111 111 GLU CG C 36.121 0.300 1 1229 111 111 GLU HG2 H 2.190 0.030 2 1230 111 111 GLU HG3 H 2.274 0.030 2 1231 111 111 GLU C C 178.367 0.300 1 1232 112 112 LEU N N 118.646 0.300 1 1233 112 112 LEU H H 6.922 0.030 1 1234 112 112 LEU CA C 57.107 0.300 1 1235 112 112 LEU HA H 3.775 0.030 1 1236 112 112 LEU CB C 42.499 0.300 1 1237 112 112 LEU HB2 H 0.991 0.030 2 1238 112 112 LEU HB3 H 0.840 0.030 2 1239 112 112 LEU CG C 26.117 0.300 1 1240 112 112 LEU HG H 0.480 0.030 1 1241 112 112 LEU CD1 C 23.014 0.300 2 1242 112 112 LEU HD1 H 0.486 0.030 1 1243 112 112 LEU CD2 C 25.486 0.300 2 1244 112 112 LEU HD2 H -0.199 0.030 1 1245 112 112 LEU C C 178.820 0.300 1 1246 113 113 PHE N N 114.884 0.300 1 1247 113 113 PHE H H 7.723 0.030 1 1248 113 113 PHE CA C 57.108 0.300 1 1249 113 113 PHE HA H 4.495 0.030 1 1250 113 113 PHE CB C 38.324 0.300 1 1251 113 113 PHE HB2 H 2.399 0.030 2 1252 113 113 PHE HB3 H 2.064 0.030 2 1253 113 113 PHE CD1 C 130.997 0.300 1 1254 113 113 PHE HD1 H 6.864 0.030 1 1255 113 113 PHE CD2 C 130.997 0.300 1 1256 113 113 PHE HD2 H 6.864 0.030 1 1257 113 113 PHE CE1 C 130.128 0.300 1 1258 113 113 PHE HE1 H 6.881 0.030 1 1259 113 113 PHE CE2 C 130.128 0.300 1 1260 113 113 PHE HE2 H 6.881 0.030 1 1261 113 113 PHE CZ C 128.646 0.300 1 1262 113 113 PHE HZ H 6.585 0.030 1 1263 113 113 PHE C C 177.445 0.300 1 1264 114 114 ARG N N 119.913 0.300 1 1265 114 114 ARG H H 7.840 0.030 1 1266 114 114 ARG CA C 57.747 0.300 1 1267 114 114 ARG HA H 4.164 0.030 1 1268 114 114 ARG CB C 28.994 0.300 1 1269 114 114 ARG HB2 H 1.330 0.030 2 1270 114 114 ARG HB3 H 1.170 0.030 2 1271 114 114 ARG CG C 26.230 0.300 1 1272 114 114 ARG HG2 H 1.297 0.030 2 1273 114 114 ARG HG3 H 1.176 0.030 2 1274 114 114 ARG CD C 43.142 0.300 1 1275 114 114 ARG HD2 H 2.254 0.030 2 1276 114 114 ARG HD3 H 2.527 0.030 2 1277 114 114 ARG C C 177.051 0.300 1 1278 115 115 GLY N N 108.376 0.300 1 1279 115 115 GLY H H 8.070 0.030 1 1280 115 115 GLY CA C 45.201 0.300 1 1281 115 115 GLY HA2 H 3.873 0.030 2 1282 115 115 GLY HA3 H 3.988 0.030 2 1283 115 115 GLY C C 173.987 0.300 1 1284 116 116 THR N N 116.618 0.300 1 1285 116 116 THR H H 7.858 0.030 1 1286 116 116 THR CA C 60.032 0.300 1 1287 116 116 THR HA H 4.620 0.030 1 1288 116 116 THR CB C 70.082 0.300 1 1289 116 116 THR HB H 4.225 0.030 1 1290 116 116 THR CG2 C 21.354 0.300 1 1291 116 116 THR HG2 H 1.307 0.030 1 1292 116 116 THR C C 172.615 0.300 1 1293 117 117 PRO CA C 63.086 0.300 1 1294 117 117 PRO HA H 4.451 0.030 1 1295 117 117 PRO CB C 32.220 0.300 1 1296 117 117 PRO HB2 H 2.302 0.030 2 1297 117 117 PRO HB3 H 1.889 0.030 2 1298 117 117 PRO CG C 27.442 0.300 1 1299 117 117 PRO HG2 H 1.989 0.030 2 1300 117 117 PRO HG3 H 2.029 0.030 2 1301 117 117 PRO CD C 51.122 0.300 1 1302 117 117 PRO HD2 H 3.729 0.030 2 1303 117 117 PRO HD3 H 3.883 0.030 2 1304 117 117 PRO C C 176.812 0.300 1 1305 118 118 LEU N N 122.695 0.300 1 1306 118 118 LEU H H 8.424 0.030 1 1307 118 118 LEU CA C 55.266 0.300 1 1308 118 118 LEU HA H 4.276 0.030 1 1309 118 118 LEU CB C 42.339 0.300 1 1310 118 118 LEU HB2 H 1.546 0.030 1 1311 118 118 LEU HB3 H 1.546 0.030 1 1312 118 118 LEU CG C 27.136 0.300 1 1313 118 118 LEU HG H 1.592 0.030 1 1314 118 118 LEU CD1 C 24.792 0.300 2 1315 118 118 LEU HD1 H 0.836 0.030 1 1316 118 118 LEU CD2 C 23.914 0.300 2 1317 118 118 LEU HD2 H 0.814 0.030 1 1318 118 118 LEU C C 177.027 0.300 1 1319 119 119 ARG N N 122.979 0.300 1 1320 119 119 ARG H H 8.250 0.030 1 1321 119 119 ARG CA C 53.688 0.300 1 1322 119 119 ARG HA H 4.644 0.030 1 1323 119 119 ARG CB C 30.469 0.300 1 1324 119 119 ARG HB2 H 1.834 0.030 2 1325 119 119 ARG HB3 H 1.717 0.030 2 1326 119 119 ARG CG C 27.027 0.300 1 1327 119 119 ARG HG2 H 1.637 0.030 1 1328 119 119 ARG HG3 H 1.637 0.030 1 1329 119 119 ARG CD C 43.406 0.300 1 1330 119 119 ARG HD2 H 3.198 0.030 1 1331 119 119 ARG HD3 H 3.198 0.030 1 1332 119 119 ARG C C 174.019 0.300 1 1333 120 120 PRO CA C 63.366 0.300 1 1334 120 120 PRO HA H 4.440 0.030 1 1335 120 120 PRO CB C 31.958 0.300 1 1336 120 120 PRO HB2 H 2.254 0.030 2 1337 120 120 PRO HB3 H 1.958 0.030 2 1338 120 120 PRO CG C 27.507 0.300 1 1339 120 120 PRO HG2 H 2.031 0.030 1 1340 120 120 PRO HG3 H 2.031 0.030 1 1341 120 120 PRO CD C 50.671 0.300 1 1342 120 120 PRO HD2 H 3.645 0.030 2 1343 120 120 PRO HD3 H 3.770 0.030 2 1344 120 120 PRO C C 176.104 0.300 1 1345 121 121 VAL N N 124.014 0.300 1 1346 121 121 VAL H H 7.736 0.030 1 1347 121 121 VAL CA C 63.692 0.300 1 1348 121 121 VAL HA H 3.994 0.030 1 1349 121 121 VAL CB C 33.279 0.300 1 1350 121 121 VAL HB H 2.058 0.030 1 1351 121 121 VAL CG1 C 21.621 0.300 2 1352 121 121 VAL HG1 H 0.913 0.030 1 1353 121 121 VAL CG2 C 20.230 0.300 2 1354 121 121 VAL HG2 H 0.887 0.030 1 1355 121 121 VAL C C 181.165 0.300 1 stop_ save_