data_11142 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the CH domain from human Smoothelin splice isoform L2 ; _BMRB_accession_number 11142 _BMRB_flat_file_name bmr11142.str _Entry_type original _Submission_date 2010-03-31 _Accession_date 2010-03-31 _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 Kigawa T. . . 3 Koshiba S. . . 4 Inoue M. . . 5 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" 705 "13C chemical shifts" 531 "15N chemical shifts" 123 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-04-01 original author . stop_ _Original_release_date 2011-04-01 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the CH domain from human Smoothelin splice isoform L2' _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 Kigawa T. . . 3 Koshiba S. . . 4 Inoue M. . . 5 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 'Smoothelin splice isoform L2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CH 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 'CH domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 128 _Mol_residue_sequence ; GSSGSSGIKQMLLDWCRAKT RGYEHVDIQNFSSSWSDGMA FCALVHNFFPEAFDYGQLSP QNRRQNFEVAFSSAETHADC PQLLDTEDMVRLREPDWKCV YTYIQEFYRCLVQKGLVKTK KSSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ILE 9 LYS 10 GLN 11 MET 12 LEU 13 LEU 14 ASP 15 TRP 16 CYS 17 ARG 18 ALA 19 LYS 20 THR 21 ARG 22 GLY 23 TYR 24 GLU 25 HIS 26 VAL 27 ASP 28 ILE 29 GLN 30 ASN 31 PHE 32 SER 33 SER 34 SER 35 TRP 36 SER 37 ASP 38 GLY 39 MET 40 ALA 41 PHE 42 CYS 43 ALA 44 LEU 45 VAL 46 HIS 47 ASN 48 PHE 49 PHE 50 PRO 51 GLU 52 ALA 53 PHE 54 ASP 55 TYR 56 GLY 57 GLN 58 LEU 59 SER 60 PRO 61 GLN 62 ASN 63 ARG 64 ARG 65 GLN 66 ASN 67 PHE 68 GLU 69 VAL 70 ALA 71 PHE 72 SER 73 SER 74 ALA 75 GLU 76 THR 77 HIS 78 ALA 79 ASP 80 CYS 81 PRO 82 GLN 83 LEU 84 LEU 85 ASP 86 THR 87 GLU 88 ASP 89 MET 90 VAL 91 ARG 92 LEU 93 ARG 94 GLU 95 PRO 96 ASP 97 TRP 98 LYS 99 CYS 100 VAL 101 TYR 102 THR 103 TYR 104 ILE 105 GLN 106 GLU 107 PHE 108 TYR 109 ARG 110 CYS 111 LEU 112 VAL 113 GLN 114 LYS 115 GLY 116 LEU 117 VAL 118 LYS 119 THR 120 LYS 121 LYS 122 SER 123 SER 124 GLY 125 PRO 126 SER 127 SER 128 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2D87 "Solution Structure Of The Ch Domain From Human Smoothelin Splice Isoform L2" 100.00 128 100.00 100.00 4.19e-91 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_name $entity_1 'cell free synthesis' . Escherichia coli . P050425-09 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.68mM CH domain {U-15N,13C;} 20mM d-Tris-HCl(pH {7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.68 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20030801 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRview _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_Kujira _Saveframe_category software _Name Kujira _Version 0.932 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structure solution' 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 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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XWINNMR $NMRPipe $NMRview $Kujira $CYANA stop_ 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 'CH 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 1 1 GLY HA2 H 3.759 0.030 1 2 1 1 GLY HA3 H 3.759 0.030 1 3 1 1 GLY CA C 41.429 0.300 1 4 4 4 GLY HA2 H 3.927 0.030 1 5 4 4 GLY HA3 H 3.927 0.030 1 6 4 4 GLY CA C 43.149 0.300 1 7 7 7 GLY HA2 H 3.931 0.030 1 8 7 7 GLY HA3 H 3.931 0.030 1 9 7 7 GLY C C 172.982 0.300 1 10 7 7 GLY CA C 43.675 0.300 1 11 8 8 ILE H H 7.869 0.030 1 12 8 8 ILE HA H 3.886 0.030 1 13 8 8 ILE HB H 1.833 0.030 1 14 8 8 ILE HD1 H 0.729 0.030 1 15 8 8 ILE HG12 H 1.141 0.030 2 16 8 8 ILE HG13 H 1.437 0.030 2 17 8 8 ILE HG2 H 0.859 0.030 1 18 8 8 ILE C C 174.753 0.300 1 19 8 8 ILE CA C 61.127 0.300 1 20 8 8 ILE CB C 35.523 0.300 1 21 8 8 ILE CD1 C 10.424 0.300 1 22 8 8 ILE CG1 C 25.750 0.300 1 23 8 8 ILE CG2 C 15.152 0.300 1 24 8 8 ILE N N 121.143 0.300 1 25 9 9 LYS H H 7.938 0.030 1 26 9 9 LYS HA H 4.159 0.030 1 27 9 9 LYS HB2 H 1.652 0.030 2 28 9 9 LYS HB3 H 1.704 0.030 2 29 9 9 LYS HD2 H 1.214 0.030 1 30 9 9 LYS HD3 H 1.214 0.030 1 31 9 9 LYS HE2 H 2.506 0.030 2 32 9 9 LYS HE3 H 2.282 0.030 2 33 9 9 LYS HG2 H 1.121 0.030 1 34 9 9 LYS HG3 H 1.121 0.030 1 35 9 9 LYS C C 175.598 0.300 1 36 9 9 LYS CA C 57.909 0.300 1 37 9 9 LYS CB C 30.042 0.300 1 38 9 9 LYS CD C 27.359 0.300 1 39 9 9 LYS CE C 39.578 0.300 1 40 9 9 LYS CG C 22.627 0.300 1 41 9 9 LYS N N 122.126 0.300 1 42 10 10 GLN H H 7.853 0.030 1 43 10 10 GLN HA H 3.841 0.030 1 44 10 10 GLN HB2 H 2.079 0.030 2 45 10 10 GLN HB3 H 1.940 0.030 2 46 10 10 GLN HE21 H 6.686 0.030 2 47 10 10 GLN HE22 H 7.769 0.030 2 48 10 10 GLN HG2 H 2.327 0.030 1 49 10 10 GLN HG3 H 2.327 0.030 1 50 10 10 GLN C C 175.279 0.300 1 51 10 10 GLN CA C 55.902 0.300 1 52 10 10 GLN CB C 25.828 0.300 1 53 10 10 GLN CG C 31.039 0.300 1 54 10 10 GLN N N 117.762 0.300 1 55 10 10 GLN NE2 N 114.510 0.300 1 56 11 11 MET H H 7.978 0.030 1 57 11 11 MET HA H 4.155 0.030 1 58 11 11 MET HB2 H 2.448 0.030 2 59 11 11 MET HB3 H 2.696 0.030 2 60 11 11 MET HE H 1.809 0.030 1 61 11 11 MET HG2 H 2.133 0.030 1 62 11 11 MET HG3 H 2.133 0.030 1 63 11 11 MET C C 177.486 0.300 1 64 11 11 MET CA C 57.016 0.300 1 65 11 11 MET CB C 29.817 0.300 1 66 11 11 MET CE C 14.768 0.300 1 67 11 11 MET CG C 29.845 0.300 1 68 11 11 MET N N 118.397 0.300 1 69 12 12 LEU H H 8.440 0.030 1 70 12 12 LEU HA H 4.373 0.030 1 71 12 12 LEU HB2 H 1.849 0.030 1 72 12 12 LEU HB3 H 1.849 0.030 1 73 12 12 LEU HD1 H 0.241 0.030 1 74 12 12 LEU HD2 H 0.480 0.030 1 75 12 12 LEU HG H 1.677 0.030 1 76 12 12 LEU C C 177.377 0.300 1 77 12 12 LEU CA C 55.344 0.300 1 78 12 12 LEU CB C 39.699 0.300 1 79 12 12 LEU CD1 C 22.238 0.300 2 80 12 12 LEU CD2 C 22.079 0.300 2 81 12 12 LEU CG C 25.030 0.300 1 82 12 12 LEU N N 120.960 0.300 1 83 13 13 LEU H H 8.547 0.030 1 84 13 13 LEU HA H 3.904 0.030 1 85 13 13 LEU HB2 H 1.763 0.030 2 86 13 13 LEU HB3 H 1.477 0.030 2 87 13 13 LEU HD1 H -0.008 0.030 1 88 13 13 LEU HD2 H 0.376 0.030 1 89 13 13 LEU HG H 1.145 0.030 1 90 13 13 LEU C C 176.593 0.300 1 91 13 13 LEU CA C 56.769 0.300 1 92 13 13 LEU CB C 38.830 0.300 1 93 13 13 LEU CD1 C 20.466 0.300 2 94 13 13 LEU CD2 C 22.778 0.300 2 95 13 13 LEU CG C 24.297 0.300 1 96 13 13 LEU N N 124.311 0.300 1 97 14 14 ASP H H 8.536 0.030 1 98 14 14 ASP HA H 4.333 0.030 1 99 14 14 ASP HB2 H 2.620 0.030 2 100 14 14 ASP HB3 H 2.837 0.030 2 101 14 14 ASP C C 177.098 0.300 1 102 14 14 ASP CA C 55.394 0.300 1 103 14 14 ASP CB C 37.719 0.300 1 104 14 14 ASP N N 118.417 0.300 1 105 15 15 TRP H H 8.546 0.030 1 106 15 15 TRP HA H 4.413 0.030 1 107 15 15 TRP HB2 H 3.858 0.030 2 108 15 15 TRP HB3 H 3.401 0.030 2 109 15 15 TRP HD1 H 7.474 0.030 1 110 15 15 TRP HE1 H 10.087 0.030 1 111 15 15 TRP HE3 H 8.041 0.030 1 112 15 15 TRP HH2 H 6.968 0.030 1 113 15 15 TRP HZ2 H 7.159 0.030 1 114 15 15 TRP HZ3 H 7.228 0.030 1 115 15 15 TRP C C 174.998 0.300 1 116 15 15 TRP CA C 60.031 0.300 1 117 15 15 TRP CB C 26.024 0.300 1 118 15 15 TRP CD1 C 124.744 0.300 1 119 15 15 TRP CE3 C 120.201 0.300 1 120 15 15 TRP CH2 C 120.804 0.300 1 121 15 15 TRP CZ2 C 112.185 0.300 1 122 15 15 TRP CZ3 C 119.431 0.300 1 123 15 15 TRP N N 124.672 0.300 1 124 15 15 TRP NE1 N 128.483 0.300 1 125 16 16 CYS H H 8.893 0.030 1 126 16 16 CYS HA H 3.696 0.030 1 127 16 16 CYS HB2 H 3.610 0.030 2 128 16 16 CYS HB3 H 2.782 0.030 2 129 16 16 CYS C C 175.914 0.300 1 130 16 16 CYS CA C 62.234 0.300 1 131 16 16 CYS CB C 25.020 0.300 1 132 16 16 CYS N N 116.925 0.300 1 133 17 17 ARG H H 8.260 0.030 1 134 17 17 ARG HA H 3.572 0.030 1 135 17 17 ARG HB2 H 1.787 0.030 1 136 17 17 ARG HB3 H 1.787 0.030 1 137 17 17 ARG HD2 H 3.042 0.030 2 138 17 17 ARG HD3 H 3.218 0.030 2 139 17 17 ARG HG2 H 1.654 0.030 1 140 17 17 ARG HG3 H 1.654 0.030 1 141 17 17 ARG C C 175.590 0.300 1 142 17 17 ARG CA C 57.665 0.300 1 143 17 17 ARG CB C 28.087 0.300 1 144 17 17 ARG CD C 41.178 0.300 1 145 17 17 ARG CG C 26.011 0.300 1 146 17 17 ARG N N 118.970 0.300 1 147 18 18 ALA H H 8.098 0.030 1 148 18 18 ALA HA H 3.948 0.030 1 149 18 18 ALA HB H 1.436 0.030 1 150 18 18 ALA C C 178.658 0.300 1 151 18 18 ALA CA C 52.785 0.300 1 152 18 18 ALA CB C 15.862 0.300 1 153 18 18 ALA N N 121.122 0.300 1 154 19 19 LYS H H 8.084 0.030 1 155 19 19 LYS HA H 3.857 0.030 1 156 19 19 LYS HB2 H 1.447 0.030 2 157 19 19 LYS HB3 H 1.138 0.030 2 158 19 19 LYS HD2 H 1.230 0.030 2 159 19 19 LYS HD3 H 1.396 0.030 2 160 19 19 LYS HE2 H 2.558 0.030 2 161 19 19 LYS HE3 H 2.844 0.030 2 162 19 19 LYS HG2 H 0.429 0.030 2 163 19 19 LYS HG3 H 0.781 0.030 2 164 19 19 LYS C C 173.229 0.300 1 165 19 19 LYS CA C 52.962 0.300 1 166 19 19 LYS CB C 28.853 0.300 1 167 19 19 LYS CD C 24.708 0.300 1 168 19 19 LYS CE C 40.612 0.300 1 169 19 19 LYS CG C 19.269 0.300 1 170 19 19 LYS N N 113.613 0.300 1 171 20 20 THR H H 6.837 0.030 1 172 20 20 THR HA H 4.104 0.030 1 173 20 20 THR HB H 4.122 0.030 1 174 20 20 THR HG2 H 0.761 0.030 1 175 20 20 THR C C 172.303 0.300 1 176 20 20 THR CA C 58.367 0.300 1 177 20 20 THR CB C 67.202 0.300 1 178 20 20 THR CG2 C 18.665 0.300 1 179 20 20 THR N N 101.529 0.300 1 180 21 21 ARG H H 6.828 0.030 1 181 21 21 ARG HA H 3.955 0.030 1 182 21 21 ARG HB2 H 1.792 0.030 2 183 21 21 ARG HB3 H 1.647 0.030 2 184 21 21 ARG HD2 H 3.095 0.030 1 185 21 21 ARG HD3 H 3.095 0.030 1 186 21 21 ARG HG2 H 1.646 0.030 2 187 21 21 ARG HG3 H 1.554 0.030 2 188 21 21 ARG C C 175.165 0.300 1 189 21 21 ARG CA C 55.855 0.300 1 190 21 21 ARG CB C 27.759 0.300 1 191 21 21 ARG CD C 41.069 0.300 1 192 21 21 ARG CG C 24.279 0.300 1 193 21 21 ARG N N 123.805 0.300 1 194 22 22 GLY H H 8.821 0.030 1 195 22 22 GLY HA2 H 3.486 0.030 2 196 22 22 GLY HA3 H 3.876 0.030 2 197 22 22 GLY C C 171.789 0.300 1 198 22 22 GLY CA C 42.701 0.300 1 199 22 22 GLY N N 112.202 0.300 1 200 23 23 TYR H H 7.561 0.030 1 201 23 23 TYR HA H 3.896 0.030 1 202 23 23 TYR HB2 H 2.704 0.030 2 203 23 23 TYR HB3 H 2.269 0.030 2 204 23 23 TYR HD1 H 5.719 0.030 1 205 23 23 TYR HD2 H 5.719 0.030 1 206 23 23 TYR HE1 H 6.272 0.030 1 207 23 23 TYR HE2 H 6.272 0.030 1 208 23 23 TYR C C 173.901 0.300 1 209 23 23 TYR CA C 56.675 0.300 1 210 23 23 TYR CB C 35.495 0.300 1 211 23 23 TYR CD1 C 129.909 0.300 1 212 23 23 TYR CD2 C 129.909 0.300 1 213 23 23 TYR CE1 C 115.431 0.300 1 214 23 23 TYR CE2 C 115.431 0.300 1 215 23 23 TYR N N 119.844 0.300 1 216 24 24 GLU H H 8.765 0.030 1 217 24 24 GLU HA H 3.788 0.030 1 218 24 24 GLU HB2 H 1.385 0.030 2 219 24 24 GLU HB3 H 1.716 0.030 2 220 24 24 GLU HG2 H 1.864 0.030 2 221 24 24 GLU HG3 H 1.577 0.030 2 222 24 24 GLU C C 173.566 0.300 1 223 24 24 GLU CA C 54.721 0.300 1 224 24 24 GLU CB C 27.949 0.300 1 225 24 24 GLU CG C 33.670 0.300 1 226 24 24 GLU N N 125.280 0.300 1 227 25 25 HIS H H 8.552 0.030 1 228 25 25 HIS HA H 4.113 0.030 1 229 25 25 HIS HB2 H 3.123 0.030 2 230 25 25 HIS HB3 H 3.520 0.030 2 231 25 25 HIS HD2 H 6.755 0.030 1 232 25 25 HIS HE1 H 7.782 0.030 1 233 25 25 HIS C C 171.809 0.300 1 234 25 25 HIS CA C 55.704 0.300 1 235 25 25 HIS CB C 26.578 0.300 1 236 25 25 HIS CD2 C 117.597 0.300 1 237 25 25 HIS CE1 C 136.450 0.300 1 238 25 25 HIS N N 112.675 0.300 1 239 26 26 VAL H H 7.013 0.030 1 240 26 26 VAL HA H 3.891 0.030 1 241 26 26 VAL HB H 1.626 0.030 1 242 26 26 VAL HG1 H 0.567 0.030 1 243 26 26 VAL HG2 H 0.583 0.030 1 244 26 26 VAL C C 172.615 0.300 1 245 26 26 VAL CA C 59.615 0.300 1 246 26 26 VAL CB C 31.711 0.300 1 247 26 26 VAL CG1 C 19.347 0.300 2 248 26 26 VAL CG2 C 20.300 0.300 2 249 26 26 VAL N N 117.586 0.300 1 250 27 27 ASP H H 8.783 0.030 1 251 27 27 ASP HA H 4.428 0.030 1 252 27 27 ASP HB2 H 2.404 0.030 2 253 27 27 ASP HB3 H 2.476 0.030 2 254 27 27 ASP C C 172.286 0.300 1 255 27 27 ASP CA C 51.587 0.300 1 256 27 27 ASP CB C 38.948 0.300 1 257 27 27 ASP N N 127.772 0.300 1 258 28 28 ILE H H 8.982 0.030 1 259 28 28 ILE HA H 3.389 0.030 1 260 28 28 ILE HB H 1.432 0.030 1 261 28 28 ILE HD1 H 0.181 0.030 1 262 28 28 ILE HG12 H -0.062 0.030 2 263 28 28 ILE HG13 H 0.985 0.030 2 264 28 28 ILE HG2 H 0.645 0.030 1 265 28 28 ILE C C 172.819 0.300 1 266 28 28 ILE CA C 60.297 0.300 1 267 28 28 ILE CB C 35.202 0.300 1 268 28 28 ILE CD1 C 12.244 0.300 1 269 28 28 ILE CG1 C 24.857 0.300 1 270 28 28 ILE CG2 C 16.051 0.300 1 271 28 28 ILE N N 124.675 0.300 1 272 29 29 GLN H H 8.516 0.030 1 273 29 29 GLN HA H 4.300 0.030 1 274 29 29 GLN HB2 H 2.212 0.030 2 275 29 29 GLN HB3 H 1.380 0.030 2 276 29 29 GLN HE21 H 6.506 0.030 2 277 29 29 GLN HE22 H 7.934 0.030 2 278 29 29 GLN HG2 H 1.952 0.030 2 279 29 29 GLN HG3 H 2.126 0.030 2 280 29 29 GLN C C 172.233 0.300 1 281 29 29 GLN CA C 52.327 0.300 1 282 29 29 GLN CB C 28.873 0.300 1 283 29 29 GLN CG C 29.865 0.300 1 284 29 29 GLN N N 124.757 0.300 1 285 29 29 GLN NE2 N 113.580 0.300 1 286 30 30 ASN H H 7.664 0.030 1 287 30 30 ASN HA H 4.343 0.030 1 288 30 30 ASN HB2 H 3.105 0.030 1 289 30 30 ASN HB3 H 3.105 0.030 1 290 30 30 ASN HD21 H 6.925 0.030 2 291 30 30 ASN HD22 H 7.875 0.030 2 292 30 30 ASN C C 171.691 0.300 1 293 30 30 ASN CA C 49.788 0.300 1 294 30 30 ASN CB C 37.060 0.300 1 295 30 30 ASN N N 113.954 0.300 1 296 30 30 ASN ND2 N 117.227 0.300 1 297 31 31 PHE H H 9.039 0.030 1 298 31 31 PHE HA H 5.248 0.030 1 299 31 31 PHE HB2 H 2.942 0.030 2 300 31 31 PHE HB3 H 4.172 0.030 2 301 31 31 PHE HD1 H 7.005 0.030 1 302 31 31 PHE HD2 H 7.005 0.030 1 303 31 31 PHE HE1 H 7.405 0.030 1 304 31 31 PHE HE2 H 7.405 0.030 1 305 31 31 PHE HZ H 7.147 0.030 1 306 31 31 PHE C C 170.183 0.300 1 307 31 31 PHE CA C 57.207 0.300 1 308 31 31 PHE CB C 37.177 0.300 1 309 31 31 PHE CD1 C 128.728 0.300 1 310 31 31 PHE CD2 C 128.728 0.300 1 311 31 31 PHE CE1 C 129.662 0.300 1 312 31 31 PHE CE2 C 129.662 0.300 1 313 31 31 PHE CZ C 126.527 0.300 1 314 31 31 PHE N N 116.023 0.300 1 315 32 32 SER H H 9.086 0.030 1 316 32 32 SER HA H 4.870 0.030 1 317 32 32 SER HB2 H 3.775 0.030 2 318 32 32 SER HB3 H 4.030 0.030 2 319 32 32 SER C C 173.667 0.300 1 320 32 32 SER CA C 55.218 0.300 1 321 32 32 SER CB C 61.614 0.300 1 322 32 32 SER N N 110.584 0.300 1 323 33 33 SER H H 8.762 0.030 1 324 33 33 SER HA H 4.301 0.030 1 325 33 33 SER HB2 H 4.119 0.030 1 326 33 33 SER HB3 H 4.119 0.030 1 327 33 33 SER C C 175.304 0.300 1 328 33 33 SER CA C 59.801 0.300 1 329 33 33 SER CB C 60.291 0.300 1 330 33 33 SER N N 122.107 0.300 1 331 34 34 SER H H 9.536 0.030 1 332 34 34 SER HA H 4.428 0.030 1 333 34 34 SER HB2 H 3.518 0.030 2 334 34 34 SER HB3 H 3.696 0.030 2 335 34 34 SER C C 171.119 0.300 1 336 34 34 SER CA C 58.997 0.300 1 337 34 34 SER CB C 61.411 0.300 1 338 34 34 SER N N 119.076 0.300 1 339 35 35 TRP H H 8.349 0.030 1 340 35 35 TRP HA H 4.352 0.030 1 341 35 35 TRP HB2 H 2.820 0.030 2 342 35 35 TRP HB3 H 3.429 0.030 2 343 35 35 TRP HD1 H 6.867 0.030 1 344 35 35 TRP HE1 H 10.249 0.030 1 345 35 35 TRP HE3 H 5.497 0.030 1 346 35 35 TRP HH2 H 6.899 0.030 1 347 35 35 TRP HZ2 H 7.100 0.030 1 348 35 35 TRP HZ3 H 6.202 0.030 1 349 35 35 TRP C C 175.232 0.300 1 350 35 35 TRP CA C 54.976 0.300 1 351 35 35 TRP CB C 26.426 0.300 1 352 35 35 TRP CD1 C 124.436 0.300 1 353 35 35 TRP CE3 C 119.144 0.300 1 354 35 35 TRP CH2 C 121.704 0.300 1 355 35 35 TRP CZ2 C 110.691 0.300 1 356 35 35 TRP CZ3 C 119.041 0.300 1 357 35 35 TRP N N 119.306 0.300 1 358 35 35 TRP NE1 N 128.379 0.300 1 359 36 36 SER H H 7.570 0.030 1 360 36 36 SER HA H 4.474 0.030 1 361 36 36 SER HB2 H 3.988 0.030 2 362 36 36 SER HB3 H 4.317 0.030 2 363 36 36 SER C C 172.569 0.300 1 364 36 36 SER CA C 59.741 0.300 1 365 36 36 SER CB C 62.586 0.300 1 366 36 36 SER N N 114.660 0.300 1 367 37 37 ASP H H 7.855 0.030 1 368 37 37 ASP HA H 4.577 0.030 1 369 37 37 ASP HB2 H 2.459 0.030 2 370 37 37 ASP HB3 H 3.398 0.030 2 371 37 37 ASP C C 172.954 0.300 1 372 37 37 ASP CA C 50.881 0.300 1 373 37 37 ASP CB C 38.004 0.300 1 374 37 37 ASP N N 117.247 0.300 1 375 38 38 GLY H H 7.046 0.030 1 376 38 38 GLY HA2 H 3.208 0.030 2 377 38 38 GLY HA3 H 3.265 0.030 2 378 38 38 GLY C C 172.122 0.300 1 379 38 38 GLY CA C 44.691 0.300 1 380 38 38 GLY N N 105.275 0.300 1 381 39 39 MET H H 8.167 0.030 1 382 39 39 MET HA H 4.058 0.030 1 383 39 39 MET HB2 H 1.925 0.030 1 384 39 39 MET HB3 H 1.925 0.030 1 385 39 39 MET HE H 1.525 0.030 1 386 39 39 MET HG2 H 2.113 0.030 2 387 39 39 MET HG3 H 1.889 0.030 2 388 39 39 MET C C 175.868 0.300 1 389 39 39 MET CA C 54.513 0.300 1 390 39 39 MET CB C 26.591 0.300 1 391 39 39 MET CE C 13.378 0.300 1 392 39 39 MET CG C 30.215 0.300 1 393 39 39 MET N N 119.915 0.300 1 394 40 40 ALA H H 8.752 0.030 1 395 40 40 ALA HA H 3.631 0.030 1 396 40 40 ALA HB H 0.198 0.030 1 397 40 40 ALA C C 176.805 0.300 1 398 40 40 ALA CA C 53.631 0.300 1 399 40 40 ALA CB C 14.946 0.300 1 400 40 40 ALA N N 120.651 0.300 1 401 41 41 PHE H H 7.915 0.030 1 402 41 41 PHE HA H 4.562 0.030 1 403 41 41 PHE HB2 H 2.884 0.030 2 404 41 41 PHE HB3 H 3.162 0.030 2 405 41 41 PHE HD1 H 7.571 0.030 1 406 41 41 PHE HD2 H 7.571 0.030 1 407 41 41 PHE HE1 H 7.518 0.030 1 408 41 41 PHE HE2 H 7.518 0.030 1 409 41 41 PHE HZ H 7.127 0.030 1 410 41 41 PHE C C 175.519 0.300 1 411 41 41 PHE CA C 60.281 0.300 1 412 41 41 PHE CB C 37.260 0.300 1 413 41 41 PHE CD1 C 129.573 0.300 1 414 41 41 PHE CD2 C 129.573 0.300 1 415 41 41 PHE CE1 C 129.444 0.300 1 416 41 41 PHE CE2 C 129.444 0.300 1 417 41 41 PHE CZ C 127.855 0.300 1 418 41 41 PHE N N 113.651 0.300 1 419 42 42 CYS H H 7.698 0.030 1 420 42 42 CYS HA H 4.104 0.030 1 421 42 42 CYS HB2 H 2.405 0.030 2 422 42 42 CYS HB3 H 3.267 0.030 2 423 42 42 CYS C C 174.102 0.300 1 424 42 42 CYS CA C 63.426 0.300 1 425 42 42 CYS CB C 25.003 0.300 1 426 42 42 CYS N N 115.485 0.300 1 427 43 43 ALA H H 9.122 0.030 1 428 43 43 ALA HA H 3.028 0.030 1 429 43 43 ALA HB H 0.734 0.030 1 430 43 43 ALA C C 174.616 0.300 1 431 43 43 ALA CA C 52.742 0.300 1 432 43 43 ALA CB C 17.131 0.300 1 433 43 43 ALA N N 123.273 0.300 1 434 44 44 LEU H H 7.837 0.030 1 435 44 44 LEU HA H 3.587 0.030 1 436 44 44 LEU HB2 H 2.177 0.030 2 437 44 44 LEU HB3 H 1.480 0.030 2 438 44 44 LEU HD1 H 0.880 0.030 1 439 44 44 LEU HD2 H 1.322 0.030 1 440 44 44 LEU HG H 1.936 0.030 1 441 44 44 LEU C C 175.173 0.300 1 442 44 44 LEU CA C 55.535 0.300 1 443 44 44 LEU CB C 40.837 0.300 1 444 44 44 LEU CD1 C 21.657 0.300 2 445 44 44 LEU CD2 C 24.951 0.300 2 446 44 44 LEU CG C 25.015 0.300 1 447 44 44 LEU N N 117.328 0.300 1 448 45 45 VAL H H 7.882 0.030 1 449 45 45 VAL HA H 4.054 0.030 1 450 45 45 VAL HB H 2.353 0.030 1 451 45 45 VAL HG1 H 1.317 0.030 1 452 45 45 VAL HG2 H 1.205 0.030 1 453 45 45 VAL C C 175.901 0.300 1 454 45 45 VAL CA C 64.762 0.300 1 455 45 45 VAL CB C 30.706 0.300 1 456 45 45 VAL CG1 C 19.937 0.300 2 457 45 45 VAL CG2 C 20.529 0.300 2 458 45 45 VAL N N 113.591 0.300 1 459 46 46 HIS H H 8.927 0.030 1 460 46 46 HIS HA H 3.360 0.030 1 461 46 46 HIS HB2 H 2.749 0.030 2 462 46 46 HIS HB3 H 3.290 0.030 2 463 46 46 HIS HD2 H 5.842 0.030 1 464 46 46 HIS HE1 H 7.676 0.030 1 465 46 46 HIS C C 173.299 0.300 1 466 46 46 HIS CA C 59.307 0.300 1 467 46 46 HIS CB C 28.274 0.300 1 468 46 46 HIS CD2 C 115.686 0.300 1 469 46 46 HIS CE1 C 134.127 0.300 1 470 46 46 HIS N N 120.990 0.300 1 471 47 47 ASN H H 7.949 0.030 1 472 47 47 ASN HA H 4.093 0.030 1 473 47 47 ASN HB2 H 2.677 0.030 2 474 47 47 ASN HB3 H 2.169 0.030 2 475 47 47 ASN HD21 H 5.994 0.030 2 476 47 47 ASN HD22 H 4.392 0.030 2 477 47 47 ASN C C 174.835 0.300 1 478 47 47 ASN CA C 55.239 0.300 1 479 47 47 ASN CB C 38.252 0.300 1 480 47 47 ASN N N 111.908 0.300 1 481 47 47 ASN ND2 N 109.454 0.300 1 482 48 48 PHE H H 6.953 0.030 1 483 48 48 PHE HA H 3.865 0.030 1 484 48 48 PHE HB2 H 2.065 0.030 2 485 48 48 PHE HB3 H 2.412 0.030 2 486 48 48 PHE HD1 H 7.585 0.030 1 487 48 48 PHE HD2 H 7.585 0.030 1 488 48 48 PHE HE1 H 7.193 0.030 1 489 48 48 PHE HE2 H 7.193 0.030 1 490 48 48 PHE HZ H 7.302 0.030 1 491 48 48 PHE C C 172.071 0.300 1 492 48 48 PHE CA C 58.156 0.300 1 493 48 48 PHE CB C 39.058 0.300 1 494 48 48 PHE CD1 C 130.531 0.300 1 495 48 48 PHE CD2 C 130.531 0.300 1 496 48 48 PHE CE1 C 129.084 0.300 1 497 48 48 PHE CE2 C 129.084 0.300 1 498 48 48 PHE CZ C 128.769 0.300 1 499 48 48 PHE N N 111.641 0.300 1 500 49 49 PHE H H 7.971 0.030 1 501 49 49 PHE HA H 4.902 0.030 1 502 49 49 PHE HB2 H 2.528 0.030 2 503 49 49 PHE HB3 H 2.408 0.030 2 504 49 49 PHE HD1 H 7.414 0.030 1 505 49 49 PHE HD2 H 7.414 0.030 1 506 49 49 PHE HE1 H 7.199 0.030 1 507 49 49 PHE HE2 H 7.199 0.030 1 508 49 49 PHE HZ H 6.718 0.030 1 509 49 49 PHE C C 169.697 0.300 1 510 49 49 PHE CA C 52.361 0.300 1 511 49 49 PHE CB C 36.483 0.300 1 512 49 49 PHE CD1 C 131.183 0.300 1 513 49 49 PHE CD2 C 131.183 0.300 1 514 49 49 PHE CE1 C 127.963 0.300 1 515 49 49 PHE CE2 C 127.963 0.300 1 516 49 49 PHE CZ C 126.543 0.300 1 517 49 49 PHE N N 116.788 0.300 1 518 50 50 PRO HA H 2.910 0.030 1 519 50 50 PRO HB2 H 1.727 0.030 2 520 50 50 PRO HB3 H 1.599 0.030 2 521 50 50 PRO HD2 H 2.943 0.030 2 522 50 50 PRO HD3 H 3.352 0.030 2 523 50 50 PRO HG2 H 1.625 0.030 2 524 50 50 PRO HG3 H 1.730 0.030 2 525 50 50 PRO C C 175.228 0.300 1 526 50 50 PRO CA C 61.639 0.300 1 527 50 50 PRO CB C 28.741 0.300 1 528 50 50 PRO CD C 47.293 0.300 1 529 50 50 PRO CG C 24.894 0.300 1 530 51 51 GLU H H 8.595 0.030 1 531 51 51 GLU HA H 4.129 0.030 1 532 51 51 GLU HB2 H 1.812 0.030 2 533 51 51 GLU HB3 H 2.014 0.030 2 534 51 51 GLU HG2 H 2.165 0.030 2 535 51 51 GLU HG3 H 2.000 0.030 2 536 51 51 GLU C C 175.605 0.300 1 537 51 51 GLU CA C 53.806 0.300 1 538 51 51 GLU CB C 26.454 0.300 1 539 51 51 GLU CG C 33.759 0.300 1 540 51 51 GLU N N 115.106 0.300 1 541 52 52 ALA H H 8.169 0.030 1 542 52 52 ALA HA H 3.925 0.030 1 543 52 52 ALA HB H 1.228 0.030 1 544 52 52 ALA C C 175.077 0.300 1 545 52 52 ALA CA C 52.815 0.300 1 546 52 52 ALA CB C 17.047 0.300 1 547 52 52 ALA N N 123.273 0.300 1 548 53 53 PHE H H 6.883 0.030 1 549 53 53 PHE HA H 4.543 0.030 1 550 53 53 PHE HB2 H 2.879 0.030 2 551 53 53 PHE HB3 H 3.507 0.030 2 552 53 53 PHE HD1 H 6.795 0.030 1 553 53 53 PHE HD2 H 6.795 0.030 1 554 53 53 PHE HE1 H 7.116 0.030 1 555 53 53 PHE HE2 H 7.116 0.030 1 556 53 53 PHE HZ H 7.177 0.030 1 557 53 53 PHE C C 169.734 0.300 1 558 53 53 PHE CA C 53.490 0.300 1 559 53 53 PHE CB C 36.134 0.300 1 560 53 53 PHE CD1 C 131.272 0.300 1 561 53 53 PHE CD2 C 131.272 0.300 1 562 53 53 PHE CE1 C 127.801 0.300 1 563 53 53 PHE CE2 C 127.801 0.300 1 564 53 53 PHE CZ C 127.422 0.300 1 565 53 53 PHE N N 138.826 0.300 1 566 54 54 ASP H H 8.474 0.030 1 567 54 54 ASP HA H 4.971 0.030 1 568 54 54 ASP HB2 H 2.814 0.030 2 569 54 54 ASP HB3 H 2.568 0.030 2 570 54 54 ASP C C 174.947 0.300 1 571 54 54 ASP CA C 49.957 0.300 1 572 54 54 ASP CB C 38.514 0.300 1 573 54 54 ASP N N 116.353 0.300 1 574 55 55 TYR H H 7.577 0.030 1 575 55 55 TYR HA H 3.774 0.030 1 576 55 55 TYR HB2 H 1.780 0.030 2 577 55 55 TYR HB3 H 2.500 0.030 2 578 55 55 TYR HD1 H 6.685 0.030 1 579 55 55 TYR HD2 H 6.685 0.030 1 580 55 55 TYR HE1 H 6.690 0.030 1 581 55 55 TYR HE2 H 6.690 0.030 1 582 55 55 TYR C C 174.454 0.300 1 583 55 55 TYR CA C 59.272 0.300 1 584 55 55 TYR CB C 35.340 0.300 1 585 55 55 TYR CD1 C 130.890 0.300 1 586 55 55 TYR CD2 C 130.890 0.300 1 587 55 55 TYR CE1 C 115.885 0.300 1 588 55 55 TYR CE2 C 115.885 0.300 1 589 55 55 TYR N N 128.956 0.300 1 590 56 56 GLY H H 8.179 0.030 1 591 56 56 GLY HA2 H 3.941 0.030 2 592 56 56 GLY HA3 H 3.824 0.030 2 593 56 56 GLY C C 172.342 0.300 1 594 56 56 GLY CA C 43.942 0.300 1 595 56 56 GLY N N 102.638 0.300 1 596 57 57 GLN H H 7.044 0.030 1 597 57 57 GLN HA H 4.202 0.030 1 598 57 57 GLN HB2 H 2.228 0.030 2 599 57 57 GLN HB3 H 1.843 0.030 2 600 57 57 GLN HE21 H 7.647 0.030 2 601 57 57 GLN HE22 H 6.776 0.030 2 602 57 57 GLN HG2 H 2.336 0.030 2 603 57 57 GLN HG3 H 2.249 0.030 2 604 57 57 GLN C C 173.757 0.300 1 605 57 57 GLN CA C 52.997 0.300 1 606 57 57 GLN CB C 26.966 0.300 1 607 57 57 GLN CG C 31.584 0.300 1 608 57 57 GLN N N 115.474 0.300 1 609 57 57 GLN NE2 N 112.811 0.300 1 610 58 58 LEU H H 7.143 0.030 1 611 58 58 LEU HA H 4.367 0.030 1 612 58 58 LEU HB2 H 1.150 0.030 1 613 58 58 LEU HB3 H 1.150 0.030 1 614 58 58 LEU HD1 H 0.585 0.030 1 615 58 58 LEU HD2 H 0.556 0.030 1 616 58 58 LEU HG H 1.395 0.030 1 617 58 58 LEU C C 174.564 0.300 1 618 58 58 LEU CA C 51.763 0.300 1 619 58 58 LEU CB C 38.914 0.300 1 620 58 58 LEU CD1 C 24.945 0.300 2 621 58 58 LEU CD2 C 18.337 0.300 2 622 58 58 LEU CG C 24.446 0.300 1 623 58 58 LEU N N 119.961 0.300 1 624 59 59 SER H H 9.032 0.030 1 625 59 59 SER HA H 4.642 0.030 1 626 59 59 SER HB2 H 3.533 0.030 2 627 59 59 SER HB3 H 3.698 0.030 2 628 59 59 SER C C 171.883 0.300 1 629 59 59 SER CA C 51.943 0.300 1 630 59 59 SER CB C 62.825 0.300 1 631 59 59 SER N N 116.048 0.300 1 632 60 60 PRO HA H 3.666 0.030 1 633 60 60 PRO HB2 H 1.660 0.030 2 634 60 60 PRO HB3 H 2.148 0.030 2 635 60 60 PRO HD2 H 3.385 0.030 2 636 60 60 PRO HD3 H 2.749 0.030 2 637 60 60 PRO HG2 H 1.287 0.030 2 638 60 60 PRO HG3 H 1.551 0.030 2 639 60 60 PRO C C 173.048 0.300 1 640 60 60 PRO CA C 62.314 0.300 1 641 60 60 PRO CB C 29.904 0.300 1 642 60 60 PRO CD C 48.390 0.300 1 643 60 60 PRO CG C 24.857 0.300 1 644 61 61 GLN H H 7.479 0.030 1 645 61 61 GLN HA H 3.993 0.030 1 646 61 61 GLN HB2 H 1.946 0.030 2 647 61 61 GLN HB3 H 1.772 0.030 2 648 61 61 GLN HE21 H 6.770 0.030 2 649 61 61 GLN HE22 H 7.440 0.030 2 650 61 61 GLN HG2 H 2.227 0.030 1 651 61 61 GLN HG3 H 2.227 0.030 1 652 61 61 GLN C C 174.929 0.300 1 653 61 61 GLN CA C 55.077 0.300 1 654 61 61 GLN CB C 26.422 0.300 1 655 61 61 GLN CG C 31.754 0.300 1 656 61 61 GLN N N 110.900 0.300 1 657 61 61 GLN NE2 N 111.992 0.300 1 658 62 62 ASN H H 7.340 0.030 1 659 62 62 ASN HA H 4.853 0.030 1 660 62 62 ASN HB2 H 2.882 0.030 2 661 62 62 ASN HB3 H 3.149 0.030 2 662 62 62 ASN HD21 H 6.785 0.030 2 663 62 62 ASN HD22 H 7.367 0.030 2 664 62 62 ASN C C 171.640 0.300 1 665 62 62 ASN CA C 48.449 0.300 1 666 62 62 ASN CB C 33.952 0.300 1 667 62 62 ASN N N 119.950 0.300 1 668 62 62 ASN ND2 N 112.532 0.300 1 669 63 63 ARG H H 7.229 0.030 1 670 63 63 ARG HA H 3.520 0.030 1 671 63 63 ARG HB2 H 1.718 0.030 2 672 63 63 ARG HB3 H 1.634 0.030 2 673 63 63 ARG HD2 H 3.478 0.030 2 674 63 63 ARG HD3 H 3.393 0.030 2 675 63 63 ARG HG2 H 1.592 0.030 1 676 63 63 ARG HG3 H 1.592 0.030 1 677 63 63 ARG C C 174.116 0.300 1 678 63 63 ARG CA C 57.862 0.300 1 679 63 63 ARG CB C 27.914 0.300 1 680 63 63 ARG CD C 41.073 0.300 1 681 63 63 ARG CG C 26.756 0.300 1 682 63 63 ARG N N 117.993 0.300 1 683 64 64 ARG H H 8.366 0.030 1 684 64 64 ARG HA H 3.603 0.030 1 685 64 64 ARG HB2 H 1.611 0.030 2 686 64 64 ARG HB3 H 1.770 0.030 2 687 64 64 ARG HD2 H 2.985 0.030 2 688 64 64 ARG HD3 H 3.200 0.030 2 689 64 64 ARG HG2 H 1.282 0.030 2 690 64 64 ARG HG3 H 1.374 0.030 2 691 64 64 ARG C C 174.614 0.300 1 692 64 64 ARG CA C 58.191 0.300 1 693 64 64 ARG CB C 27.501 0.300 1 694 64 64 ARG CD C 40.601 0.300 1 695 64 64 ARG CG C 25.445 0.300 1 696 64 64 ARG N N 115.141 0.300 1 697 65 65 GLN H H 7.116 0.030 1 698 65 65 GLN HA H 3.821 0.030 1 699 65 65 GLN HB2 H 1.768 0.030 2 700 65 65 GLN HB3 H 1.847 0.030 2 701 65 65 GLN HE21 H 7.428 0.030 2 702 65 65 GLN HE22 H 6.692 0.030 2 703 65 65 GLN HG2 H 2.200 0.030 2 704 65 65 GLN HG3 H 1.966 0.030 2 705 65 65 GLN C C 174.350 0.300 1 706 65 65 GLN CA C 56.487 0.300 1 707 65 65 GLN CB C 26.452 0.300 1 708 65 65 GLN CG C 32.156 0.300 1 709 65 65 GLN N N 116.170 0.300 1 710 65 65 GLN NE2 N 111.222 0.300 1 711 66 66 ASN H H 7.542 0.030 1 712 66 66 ASN HA H 3.871 0.030 1 713 66 66 ASN HB2 H 2.070 0.030 2 714 66 66 ASN HB3 H 2.474 0.030 2 715 66 66 ASN HD21 H 6.992 0.030 2 716 66 66 ASN HD22 H 6.557 0.030 2 717 66 66 ASN C C 174.919 0.300 1 718 66 66 ASN CA C 53.279 0.300 1 719 66 66 ASN CB C 34.587 0.300 1 720 66 66 ASN N N 117.958 0.300 1 721 66 66 ASN ND2 N 109.074 0.300 1 722 67 67 PHE H H 7.757 0.030 1 723 67 67 PHE HA H 3.343 0.030 1 724 67 67 PHE HB2 H 2.629 0.030 2 725 67 67 PHE HB3 H 2.701 0.030 2 726 67 67 PHE HD1 H 6.851 0.030 1 727 67 67 PHE HD2 H 6.851 0.030 1 728 67 67 PHE HE1 H 7.267 0.030 1 729 67 67 PHE HE2 H 7.267 0.030 1 730 67 67 PHE C C 173.751 0.300 1 731 67 67 PHE CA C 59.237 0.300 1 732 67 67 PHE CB C 36.433 0.300 1 733 67 67 PHE CD1 C 129.376 0.300 1 734 67 67 PHE CD2 C 129.376 0.300 1 735 67 67 PHE CE1 C 128.113 0.300 1 736 67 67 PHE CE2 C 128.113 0.300 1 737 67 67 PHE N N 115.831 0.300 1 738 68 68 GLU H H 7.987 0.030 1 739 68 68 GLU HA H 3.859 0.030 1 740 68 68 GLU HB2 H 1.870 0.030 2 741 68 68 GLU HB3 H 2.083 0.030 2 742 68 68 GLU HG2 H 2.452 0.030 2 743 68 68 GLU HG3 H 2.143 0.030 2 744 68 68 GLU C C 178.453 0.300 1 745 68 68 GLU CA C 57.333 0.300 1 746 68 68 GLU CB C 27.463 0.300 1 747 68 68 GLU CG C 34.623 0.300 1 748 68 68 GLU N N 115.966 0.300 1 749 69 69 VAL H H 8.603 0.030 1 750 69 69 VAL HA H 3.437 0.030 1 751 69 69 VAL HB H 1.703 0.030 1 752 69 69 VAL HG1 H -0.084 0.030 1 753 69 69 VAL HG2 H 0.695 0.030 1 754 69 69 VAL C C 176.759 0.300 1 755 69 69 VAL CA C 63.820 0.300 1 756 69 69 VAL CB C 29.043 0.300 1 757 69 69 VAL CG1 C 17.725 0.300 2 758 69 69 VAL CG2 C 20.961 0.300 2 759 69 69 VAL N N 120.700 0.300 1 760 70 70 ALA H H 7.932 0.030 1 761 70 70 ALA HA H 3.777 0.030 1 762 70 70 ALA HB H 1.397 0.030 1 763 70 70 ALA C C 177.376 0.300 1 764 70 70 ALA CA C 54.222 0.300 1 765 70 70 ALA CB C 17.033 0.300 1 766 70 70 ALA N N 124.398 0.300 1 767 71 71 PHE H H 8.592 0.030 1 768 71 71 PHE HA H 4.617 0.030 1 769 71 71 PHE HB2 H 3.058 0.030 2 770 71 71 PHE HB3 H 2.956 0.030 2 771 71 71 PHE HD1 H 6.926 0.030 1 772 71 71 PHE HD2 H 6.926 0.030 1 773 71 71 PHE HE1 H 5.802 0.030 1 774 71 71 PHE HE2 H 5.802 0.030 1 775 71 71 PHE HZ H 6.098 0.030 1 776 71 71 PHE C C 178.802 0.300 1 777 71 71 PHE CA C 54.927 0.300 1 778 71 71 PHE CB C 34.495 0.300 1 779 71 71 PHE CD1 C 128.271 0.300 1 780 71 71 PHE CD2 C 128.271 0.300 1 781 71 71 PHE CE1 C 127.675 0.300 1 782 71 71 PHE CE2 C 127.675 0.300 1 783 71 71 PHE CZ C 126.562 0.300 1 784 71 71 PHE N N 115.182 0.300 1 785 72 72 SER H H 8.447 0.030 1 786 72 72 SER HA H 4.325 0.030 1 787 72 72 SER HB2 H 4.062 0.030 2 788 72 72 SER HB3 H 4.010 0.030 2 789 72 72 SER C C 175.256 0.300 1 790 72 72 SER CA C 59.660 0.300 1 791 72 72 SER CB C 60.185 0.300 1 792 72 72 SER N N 115.681 0.300 1 793 73 73 SER H H 8.118 0.030 1 794 73 73 SER HA H 3.800 0.030 1 795 73 73 SER HB2 H 3.800 0.030 2 796 73 73 SER HB3 H 4.411 0.030 2 797 73 73 SER C C 173.729 0.300 1 798 73 73 SER CA C 60.894 0.300 1 799 73 73 SER CB C 61.056 0.300 1 800 73 73 SER N N 119.277 0.300 1 801 74 74 ALA H H 8.814 0.030 1 802 74 74 ALA HA H 4.046 0.030 1 803 74 74 ALA HB H 1.649 0.030 1 804 74 74 ALA C C 177.925 0.300 1 805 74 74 ALA CA C 53.394 0.300 1 806 74 74 ALA CB C 16.331 0.300 1 807 74 74 ALA N N 124.115 0.300 1 808 75 75 GLU H H 7.669 0.030 1 809 75 75 GLU HA H 4.299 0.030 1 810 75 75 GLU HB2 H 2.075 0.030 2 811 75 75 GLU HB3 H 2.288 0.030 2 812 75 75 GLU HG2 H 2.038 0.030 1 813 75 75 GLU HG3 H 2.038 0.030 1 814 75 75 GLU C C 176.349 0.300 1 815 75 75 GLU CA C 57.756 0.300 1 816 75 75 GLU CB C 27.680 0.300 1 817 75 75 GLU CG C 34.089 0.300 1 818 75 75 GLU N N 121.100 0.300 1 819 76 76 THR H H 8.459 0.030 1 820 76 76 THR HA H 3.727 0.030 1 821 76 76 THR HB H 3.834 0.030 1 822 76 76 THR HG2 H 0.672 0.030 1 823 76 76 THR C C 173.806 0.300 1 824 76 76 THR CA C 63.891 0.300 1 825 76 76 THR CB C 67.236 0.300 1 826 76 76 THR CG2 C 18.857 0.300 1 827 76 76 THR N N 115.068 0.300 1 828 77 77 HIS H H 8.276 0.030 1 829 77 77 HIS HA H 4.053 0.030 1 830 77 77 HIS HB2 H 1.445 0.030 2 831 77 77 HIS HB3 H 1.814 0.030 2 832 77 77 HIS HD2 H 6.986 0.030 1 833 77 77 HIS HE1 H 7.695 0.030 1 834 77 77 HIS C C 172.705 0.300 1 835 77 77 HIS CA C 56.205 0.300 1 836 77 77 HIS CB C 25.786 0.300 1 837 77 77 HIS CD2 C 118.223 0.300 1 838 77 77 HIS CE1 C 136.367 0.300 1 839 77 77 HIS N N 115.206 0.300 1 840 78 78 ALA H H 7.205 0.030 1 841 78 78 ALA HA H 4.491 0.030 1 842 78 78 ALA HB H 1.471 0.030 1 843 78 78 ALA C C 172.600 0.300 1 844 78 78 ALA CA C 48.351 0.300 1 845 78 78 ALA CB C 17.775 0.300 1 846 78 78 ALA N N 116.643 0.300 1 847 79 79 ASP H H 7.292 0.030 1 848 79 79 ASP HA H 4.541 0.030 1 849 79 79 ASP HB2 H 2.690 0.030 2 850 79 79 ASP HB3 H 2.908 0.030 2 851 79 79 ASP C C 172.061 0.300 1 852 79 79 ASP CA C 53.040 0.300 1 853 79 79 ASP CB C 37.239 0.300 1 854 79 79 ASP N N 114.830 0.300 1 855 80 80 CYS H H 7.544 0.030 1 856 80 80 CYS HA H 5.112 0.030 1 857 80 80 CYS HB2 H 2.245 0.030 2 858 80 80 CYS HB3 H 2.886 0.030 2 859 80 80 CYS C C 170.159 0.300 1 860 80 80 CYS CA C 53.940 0.300 1 861 80 80 CYS CB C 25.913 0.300 1 862 80 80 CYS N N 120.810 0.300 1 863 81 81 PRO HA H 4.275 0.030 1 864 81 81 PRO HB2 H 1.632 0.030 2 865 81 81 PRO HB3 H 2.125 0.030 2 866 81 81 PRO HD2 H 3.878 0.030 2 867 81 81 PRO HD3 H 3.975 0.030 2 868 81 81 PRO HG2 H 1.896 0.030 2 869 81 81 PRO HG3 H 1.796 0.030 2 870 81 81 PRO C C 174.104 0.300 1 871 81 81 PRO CA C 60.129 0.300 1 872 81 81 PRO CB C 30.091 0.300 1 873 81 81 PRO CD C 49.009 0.300 1 874 81 81 PRO CG C 24.624 0.300 1 875 82 82 GLN H H 8.422 0.030 1 876 82 82 GLN HA H 4.530 0.030 1 877 82 82 GLN HB2 H 1.822 0.030 2 878 82 82 GLN HB3 H 1.715 0.030 2 879 82 82 GLN HE21 H 7.723 0.030 2 880 82 82 GLN HE22 H 6.698 0.030 2 881 82 82 GLN HG2 H 2.275 0.030 2 882 82 82 GLN HG3 H 2.118 0.030 2 883 82 82 GLN C C 174.766 0.300 1 884 82 82 GLN CA C 53.103 0.300 1 885 82 82 GLN CB C 23.118 0.300 1 886 82 82 GLN CG C 31.863 0.300 1 887 82 82 GLN N N 118.510 0.300 1 888 82 82 GLN NE2 N 111.362 0.300 1 889 83 83 LEU H H 7.402 0.030 1 890 83 83 LEU HA H 3.838 0.030 1 891 83 83 LEU HB2 H 1.496 0.030 2 892 83 83 LEU HB3 H 1.389 0.030 2 893 83 83 LEU HD1 H 0.731 0.030 1 894 83 83 LEU HD2 H 0.650 0.030 1 895 83 83 LEU HG H 1.530 0.030 1 896 83 83 LEU C C 174.977 0.300 1 897 83 83 LEU CA C 53.737 0.300 1 898 83 83 LEU CB C 40.402 0.300 1 899 83 83 LEU CD1 C 23.068 0.300 2 900 83 83 LEU CD2 C 19.411 0.300 2 901 83 83 LEU CG C 24.117 0.300 1 902 83 83 LEU N N 120.793 0.300 1 903 84 84 LEU H H 7.508 0.030 1 904 84 84 LEU HA H 4.075 0.030 1 905 84 84 LEU HB2 H 0.433 0.030 2 906 84 84 LEU HB3 H 0.541 0.030 2 907 84 84 LEU HD1 H 0.388 0.030 1 908 84 84 LEU HD2 H 0.529 0.030 1 909 84 84 LEU HG H 0.725 0.030 1 910 84 84 LEU C C 172.378 0.300 1 911 84 84 LEU CA C 49.776 0.300 1 912 84 84 LEU CB C 39.106 0.300 1 913 84 84 LEU CD1 C 24.100 0.300 2 914 84 84 LEU CD2 C 20.471 0.300 2 915 84 84 LEU CG C 24.088 0.300 1 916 84 84 LEU N N 116.281 0.300 1 917 85 85 ASP H H 8.583 0.030 1 918 85 85 ASP HA H 4.341 0.030 1 919 85 85 ASP HB2 H 2.395 0.030 2 920 85 85 ASP HB3 H 2.620 0.030 2 921 85 85 ASP C C 174.594 0.300 1 922 85 85 ASP CA C 51.030 0.300 1 923 85 85 ASP CB C 40.159 0.300 1 924 85 85 ASP N N 123.839 0.300 1 925 86 86 THR H H 8.368 0.030 1 926 86 86 THR HA H 4.012 0.030 1 927 86 86 THR HB H 3.242 0.030 1 928 86 86 THR HG2 H 1.151 0.030 1 929 86 86 THR C C 172.692 0.300 1 930 86 86 THR CA C 66.221 0.300 1 931 86 86 THR CB C 65.779 0.300 1 932 86 86 THR CG2 C 21.145 0.300 1 933 86 86 THR N N 125.207 0.300 1 934 87 87 GLU H H 8.095 0.030 1 935 87 87 GLU HA H 3.797 0.030 1 936 87 87 GLU HB2 H 1.923 0.030 1 937 87 87 GLU HB3 H 1.923 0.030 1 938 87 87 GLU HG2 H 2.237 0.030 1 939 87 87 GLU HG3 H 2.237 0.030 1 940 87 87 GLU C C 177.269 0.300 1 941 87 87 GLU CA C 56.806 0.300 1 942 87 87 GLU CB C 26.131 0.300 1 943 87 87 GLU CG C 33.347 0.300 1 944 87 87 GLU N N 117.928 0.300 1 945 88 88 ASP H H 7.624 0.030 1 946 88 88 ASP HA H 4.269 0.030 1 947 88 88 ASP HB2 H 2.476 0.030 2 948 88 88 ASP HB3 H 2.631 0.030 2 949 88 88 ASP C C 175.525 0.300 1 950 88 88 ASP CA C 54.795 0.300 1 951 88 88 ASP CB C 38.370 0.300 1 952 88 88 ASP N N 118.943 0.300 1 953 89 89 MET H H 7.580 0.030 1 954 89 89 MET HA H 4.064 0.030 1 955 89 89 MET HB2 H 0.607 0.030 2 956 89 89 MET HB3 H 1.230 0.030 2 957 89 89 MET HE H 1.935 0.030 1 958 89 89 MET HG2 H 2.289 0.030 2 959 89 89 MET HG3 H 1.826 0.030 2 960 89 89 MET C C 175.853 0.300 1 961 89 89 MET CA C 53.349 0.300 1 962 89 89 MET CB C 26.880 0.300 1 963 89 89 MET CE C 15.567 0.300 1 964 89 89 MET CG C 30.709 0.300 1 965 89 89 MET N N 115.145 0.300 1 966 90 90 VAL H H 7.860 0.030 1 967 90 90 VAL HA H 3.777 0.030 1 968 90 90 VAL HB H 2.114 0.030 1 969 90 90 VAL HG1 H 0.904 0.030 1 970 90 90 VAL HG2 H 0.969 0.030 1 971 90 90 VAL C C 175.491 0.300 1 972 90 90 VAL CA C 62.445 0.300 1 973 90 90 VAL CB C 29.586 0.300 1 974 90 90 VAL CG1 C 19.375 0.300 2 975 90 90 VAL CG2 C 20.653 0.300 2 976 90 90 VAL N N 114.370 0.300 1 977 91 91 ARG H H 7.578 0.030 1 978 91 91 ARG HA H 4.041 0.030 1 979 91 91 ARG HB2 H 1.812 0.030 2 980 91 91 ARG HB3 H 1.870 0.030 2 981 91 91 ARG HD2 H 3.156 0.030 2 982 91 91 ARG HD3 H 3.107 0.030 2 983 91 91 ARG HG2 H 1.659 0.030 2 984 91 91 ARG HG3 H 1.609 0.030 2 985 91 91 ARG C C 174.517 0.300 1 986 91 91 ARG CA C 55.993 0.300 1 987 91 91 ARG CB C 28.659 0.300 1 988 91 91 ARG CD C 41.013 0.300 1 989 91 91 ARG CG C 25.516 0.300 1 990 91 91 ARG N N 119.150 0.300 1 991 92 92 LEU H H 7.530 0.030 1 992 92 92 LEU HA H 4.281 0.030 1 993 92 92 LEU HB2 H 1.625 0.030 2 994 92 92 LEU HB3 H 1.177 0.030 2 995 92 92 LEU HD1 H 0.793 0.030 1 996 92 92 LEU HD2 H 0.808 0.030 1 997 92 92 LEU HG H 1.705 0.030 1 998 92 92 LEU C C 174.640 0.300 1 999 92 92 LEU CA C 52.045 0.300 1 1000 92 92 LEU CB C 40.309 0.300 1 1001 92 92 LEU CD1 C 23.559 0.300 2 1002 92 92 LEU CD2 C 20.567 0.300 2 1003 92 92 LEU CG C 24.313 0.300 1 1004 92 92 LEU N N 119.470 0.300 1 1005 93 93 ARG H H 8.371 0.030 1 1006 93 93 ARG HA H 4.092 0.030 1 1007 93 93 ARG HB2 H 1.815 0.030 1 1008 93 93 ARG HB3 H 1.815 0.030 1 1009 93 93 ARG HD2 H 3.182 0.030 1 1010 93 93 ARG HD3 H 3.182 0.030 1 1011 93 93 ARG HG2 H 1.613 0.030 2 1012 93 93 ARG HG3 H 1.680 0.030 2 1013 93 93 ARG C C 174.402 0.300 1 1014 93 93 ARG CA C 55.676 0.300 1 1015 93 93 ARG CB C 27.832 0.300 1 1016 93 93 ARG CD C 40.766 0.300 1 1017 93 93 ARG CG C 24.916 0.300 1 1018 93 93 ARG N N 121.718 0.300 1 1019 94 94 GLU H H 7.612 0.030 1 1020 94 94 GLU HA H 4.681 0.030 1 1021 94 94 GLU HB2 H 1.813 0.030 2 1022 94 94 GLU HB3 H 1.994 0.030 2 1023 94 94 GLU HG2 H 2.094 0.030 2 1024 94 94 GLU HG3 H 2.216 0.030 2 1025 94 94 GLU C C 170.450 0.300 1 1026 94 94 GLU CA C 50.738 0.300 1 1027 94 94 GLU CB C 28.721 0.300 1 1028 94 94 GLU CG C 33.401 0.300 1 1029 94 94 GLU N N 115.197 0.300 1 1030 95 95 PRO HA H 4.378 0.030 1 1031 95 95 PRO HB2 H 2.103 0.030 2 1032 95 95 PRO HB3 H 1.710 0.030 2 1033 95 95 PRO HD2 H 3.411 0.030 2 1034 95 95 PRO HD3 H 3.740 0.030 2 1035 95 95 PRO HG2 H 1.943 0.030 1 1036 95 95 PRO HG3 H 1.943 0.030 1 1037 95 95 PRO C C 173.134 0.300 1 1038 95 95 PRO CA C 59.792 0.300 1 1039 95 95 PRO CB C 30.297 0.300 1 1040 95 95 PRO CD C 48.091 0.300 1 1041 95 95 PRO CG C 25.022 0.300 1 1042 96 96 ASP H H 8.552 0.030 1 1043 96 96 ASP HA H 4.434 0.030 1 1044 96 96 ASP HB2 H 2.707 0.030 2 1045 96 96 ASP HB3 H 2.570 0.030 2 1046 96 96 ASP C C 175.730 0.300 1 1047 96 96 ASP CA C 52.010 0.300 1 1048 96 96 ASP CB C 39.766 0.300 1 1049 96 96 ASP N N 121.201 0.300 1 1050 97 97 TRP H H 8.714 0.030 1 1051 97 97 TRP HA H 4.835 0.030 1 1052 97 97 TRP HB2 H 3.024 0.030 2 1053 97 97 TRP HB3 H 3.450 0.030 2 1054 97 97 TRP HD1 H 7.438 0.030 1 1055 97 97 TRP HE1 H 10.207 0.030 1 1056 97 97 TRP HE3 H 7.152 0.030 1 1057 97 97 TRP HH2 H 6.903 0.030 1 1058 97 97 TRP HZ2 H 7.386 0.030 1 1059 97 97 TRP HZ3 H 6.188 0.030 1 1060 97 97 TRP C C 175.001 0.300 1 1061 97 97 TRP CA C 56.011 0.300 1 1062 97 97 TRP CB C 25.809 0.300 1 1063 97 97 TRP CD1 C 125.513 0.300 1 1064 97 97 TRP CE3 C 118.609 0.300 1 1065 97 97 TRP CH2 C 121.714 0.300 1 1066 97 97 TRP CZ2 C 112.673 0.300 1 1067 97 97 TRP CZ3 C 118.601 0.300 1 1068 97 97 TRP N N 128.207 0.300 1 1069 97 97 TRP NE1 N 129.810 0.300 1 1070 98 98 LYS H H 6.974 0.030 1 1071 98 98 LYS HA H 2.842 0.030 1 1072 98 98 LYS HB2 H 1.157 0.030 2 1073 98 98 LYS HB3 H 0.886 0.030 2 1074 98 98 LYS HD2 H 1.208 0.030 1 1075 98 98 LYS HD3 H 1.208 0.030 1 1076 98 98 LYS HE2 H 2.687 0.030 1 1077 98 98 LYS HE3 H 2.687 0.030 1 1078 98 98 LYS HG2 H 0.079 0.030 2 1079 98 98 LYS HG3 H 0.137 0.030 2 1080 98 98 LYS C C 177.735 0.300 1 1081 98 98 LYS CA C 57.367 0.300 1 1082 98 98 LYS CB C 28.576 0.300 1 1083 98 98 LYS CD C 26.310 0.300 1 1084 98 98 LYS CE C 39.109 0.300 1 1085 98 98 LYS CG C 21.552 0.300 1 1086 98 98 LYS N N 121.111 0.300 1 1087 99 99 CYS H H 7.379 0.030 1 1088 99 99 CYS HA H 4.024 0.030 1 1089 99 99 CYS HB2 H 2.836 0.030 1 1090 99 99 CYS HB3 H 2.836 0.030 1 1091 99 99 CYS C C 174.609 0.300 1 1092 99 99 CYS CA C 59.635 0.300 1 1093 99 99 CYS CB C 24.033 0.300 1 1094 99 99 CYS N N 118.849 0.300 1 1095 100 100 VAL H H 7.413 0.030 1 1096 100 100 VAL HA H 3.454 0.030 1 1097 100 100 VAL HB H 2.599 0.030 1 1098 100 100 VAL HG1 H 0.193 0.030 1 1099 100 100 VAL HG2 H 0.970 0.030 1 1100 100 100 VAL C C 174.792 0.300 1 1101 100 100 VAL CA C 65.350 0.300 1 1102 100 100 VAL CB C 29.435 0.300 1 1103 100 100 VAL CG1 C 18.713 0.300 2 1104 100 100 VAL CG2 C 20.663 0.300 2 1105 100 100 VAL N N 122.338 0.300 1 1106 101 101 TYR H H 8.871 0.030 1 1107 101 101 TYR HA H 3.350 0.030 1 1108 101 101 TYR HB2 H 2.636 0.030 2 1109 101 101 TYR HB3 H 2.759 0.030 2 1110 101 101 TYR HD1 H 6.316 0.030 1 1111 101 101 TYR HD2 H 6.316 0.030 1 1112 101 101 TYR HE1 H 6.527 0.030 1 1113 101 101 TYR HE2 H 6.527 0.030 1 1114 101 101 TYR C C 174.234 0.300 1 1115 101 101 TYR CA C 58.743 0.300 1 1116 101 101 TYR CB C 37.012 0.300 1 1117 101 101 TYR CD1 C 130.368 0.300 1 1118 101 101 TYR CD2 C 130.368 0.300 1 1119 101 101 TYR CE1 C 115.924 0.300 1 1120 101 101 TYR CE2 C 115.924 0.300 1 1121 101 101 TYR N N 118.760 0.300 1 1122 102 102 THR H H 7.748 0.030 1 1123 102 102 THR HA H 3.480 0.030 1 1124 102 102 THR HB H 4.045 0.030 1 1125 102 102 THR HG2 H 1.038 0.030 1 1126 102 102 THR C C 173.944 0.300 1 1127 102 102 THR CA C 64.591 0.300 1 1128 102 102 THR CB C 66.415 0.300 1 1129 102 102 THR CG2 C 19.034 0.300 1 1130 102 102 THR N N 113.608 0.300 1 1131 103 103 TYR H H 7.578 0.030 1 1132 103 103 TYR HA H 3.895 0.030 1 1133 103 103 TYR HB2 H 3.019 0.030 2 1134 103 103 TYR HB3 H 2.713 0.030 2 1135 103 103 TYR HD1 H 6.665 0.030 1 1136 103 103 TYR HD2 H 6.665 0.030 1 1137 103 103 TYR HE1 H 6.712 0.030 1 1138 103 103 TYR HE2 H 6.712 0.030 1 1139 103 103 TYR C C 173.706 0.300 1 1140 103 103 TYR CA C 60.118 0.300 1 1141 103 103 TYR CB C 36.283 0.300 1 1142 103 103 TYR CD1 C 129.448 0.300 1 1143 103 103 TYR CD2 C 129.448 0.300 1 1144 103 103 TYR CE1 C 115.363 0.300 1 1145 103 103 TYR CE2 C 115.363 0.300 1 1146 103 103 TYR N N 122.357 0.300 1 1147 104 104 ILE H H 8.520 0.030 1 1148 104 104 ILE HA H 3.594 0.030 1 1149 104 104 ILE HB H 1.774 0.030 1 1150 104 104 ILE HD1 H 0.424 0.030 1 1151 104 104 ILE HG12 H 1.291 0.030 2 1152 104 104 ILE HG13 H 1.376 0.030 2 1153 104 104 ILE HG2 H 1.059 0.030 1 1154 104 104 ILE C C 175.551 0.300 1 1155 104 104 ILE CA C 61.403 0.300 1 1156 104 104 ILE CB C 33.635 0.300 1 1157 104 104 ILE CD1 C 9.152 0.300 1 1158 104 104 ILE CG1 C 26.133 0.300 1 1159 104 104 ILE CG2 C 16.245 0.300 1 1160 104 104 ILE N N 119.019 0.300 1 1161 105 105 GLN H H 8.327 0.030 1 1162 105 105 GLN HA H 3.593 0.030 1 1163 105 105 GLN HB2 H 1.641 0.030 1 1164 105 105 GLN HB3 H 1.641 0.030 1 1165 105 105 GLN HE21 H 6.287 0.030 2 1166 105 105 GLN HE22 H 6.414 0.030 2 1167 105 105 GLN HG2 H 1.718 0.030 2 1168 105 105 GLN HG3 H 1.645 0.030 2 1169 105 105 GLN C C 176.035 0.300 1 1170 105 105 GLN CA C 57.416 0.300 1 1171 105 105 GLN CB C 27.087 0.300 1 1172 105 105 GLN CG C 32.358 0.300 1 1173 105 105 GLN N N 117.822 0.300 1 1174 105 105 GLN NE2 N 109.952 0.300 1 1175 106 106 GLU H H 7.504 0.030 1 1176 106 106 GLU HA H 4.172 0.030 1 1177 106 106 GLU HB2 H 1.854 0.030 1 1178 106 106 GLU HB3 H 1.854 0.030 1 1179 106 106 GLU HG2 H 2.158 0.030 2 1180 106 106 GLU HG3 H 2.296 0.030 2 1181 106 106 GLU C C 175.597 0.300 1 1182 106 106 GLU CA C 55.987 0.300 1 1183 106 106 GLU CB C 26.343 0.300 1 1184 106 106 GLU CG C 33.182 0.300 1 1185 106 106 GLU N N 121.616 0.300 1 1186 107 107 PHE H H 8.763 0.030 1 1187 107 107 PHE HA H 3.964 0.030 1 1188 107 107 PHE HB2 H 3.007 0.030 2 1189 107 107 PHE HB3 H 2.933 0.030 2 1190 107 107 PHE HD1 H 7.214 0.030 1 1191 107 107 PHE HD2 H 7.214 0.030 1 1192 107 107 PHE HE1 H 7.391 0.030 1 1193 107 107 PHE HE2 H 7.391 0.030 1 1194 107 107 PHE C C 174.296 0.300 1 1195 107 107 PHE CA C 59.873 0.300 1 1196 107 107 PHE CB C 36.276 0.300 1 1197 107 107 PHE CD1 C 128.864 0.300 1 1198 107 107 PHE CD2 C 128.864 0.300 1 1199 107 107 PHE CE1 C 126.558 0.300 1 1200 107 107 PHE CE2 C 126.558 0.300 1 1201 107 107 PHE N N 122.663 0.300 1 1202 108 108 TYR H H 8.822 0.030 1 1203 108 108 TYR HA H 3.241 0.030 1 1204 108 108 TYR HB2 H 2.317 0.030 2 1205 108 108 TYR HB3 H 2.828 0.030 2 1206 108 108 TYR HD1 H 5.407 0.030 1 1207 108 108 TYR HD2 H 5.407 0.030 1 1208 108 108 TYR HE1 H 5.596 0.030 1 1209 108 108 TYR HE2 H 5.596 0.030 1 1210 108 108 TYR C C 174.354 0.300 1 1211 108 108 TYR CA C 60.161 0.300 1 1212 108 108 TYR CB C 35.746 0.300 1 1213 108 108 TYR CD1 C 130.296 0.300 1 1214 108 108 TYR CD2 C 130.296 0.300 1 1215 108 108 TYR CE1 C 114.512 0.300 1 1216 108 108 TYR CE2 C 114.512 0.300 1 1217 108 108 TYR N N 119.207 0.300 1 1218 109 109 ARG H H 7.976 0.030 1 1219 109 109 ARG HA H 3.617 0.030 1 1220 109 109 ARG HB2 H 1.993 0.030 2 1221 109 109 ARG HB3 H 1.885 0.030 2 1222 109 109 ARG HD2 H 3.147 0.030 2 1223 109 109 ARG HD3 H 2.976 0.030 2 1224 109 109 ARG HG2 H 1.479 0.030 2 1225 109 109 ARG HG3 H 1.651 0.030 2 1226 109 109 ARG C C 177.672 0.300 1 1227 109 109 ARG CA C 57.686 0.300 1 1228 109 109 ARG CB C 27.362 0.300 1 1229 109 109 ARG CD C 40.662 0.300 1 1230 109 109 ARG CG C 24.857 0.300 1 1231 109 109 ARG N N 118.241 0.300 1 1232 110 110 CYS H H 8.398 0.030 1 1233 110 110 CYS HA H 3.985 0.030 1 1234 110 110 CYS HB2 H 3.160 0.030 2 1235 110 110 CYS HB3 H 3.062 0.030 2 1236 110 110 CYS C C 175.529 0.300 1 1237 110 110 CYS CA C 62.375 0.300 1 1238 110 110 CYS CB C 23.957 0.300 1 1239 110 110 CYS N N 119.136 0.300 1 1240 111 111 LEU H H 7.915 0.030 1 1241 111 111 LEU HA H 3.621 0.030 1 1242 111 111 LEU HB2 H 0.545 0.030 2 1243 111 111 LEU HB3 H 1.454 0.030 2 1244 111 111 LEU HD1 H -0.423 0.030 1 1245 111 111 LEU HD2 H 0.111 0.030 1 1246 111 111 LEU HG H 0.880 0.030 1 1247 111 111 LEU C C 177.962 0.300 1 1248 111 111 LEU CA C 55.394 0.300 1 1249 111 111 LEU CB C 39.079 0.300 1 1250 111 111 LEU CD1 C 23.039 0.300 2 1251 111 111 LEU CD2 C 19.857 0.300 2 1252 111 111 LEU CG C 22.692 0.300 1 1253 111 111 LEU N N 120.451 0.300 1 1254 112 112 VAL H H 8.065 0.030 1 1255 112 112 VAL HA H 3.677 0.030 1 1256 112 112 VAL HB H 1.994 0.030 1 1257 112 112 VAL HG1 H 0.727 0.030 1 1258 112 112 VAL HG2 H 0.337 0.030 1 1259 112 112 VAL C C 178.826 0.300 1 1260 112 112 VAL CA C 63.520 0.300 1 1261 112 112 VAL CB C 29.190 0.300 1 1262 112 112 VAL CG1 C 18.910 0.300 2 1263 112 112 VAL CG2 C 20.298 0.300 2 1264 112 112 VAL N N 121.999 0.300 1 1265 113 113 GLN H H 8.119 0.030 1 1266 113 113 GLN HA H 3.915 0.030 1 1267 113 113 GLN HB2 H 2.130 0.030 1 1268 113 113 GLN HB3 H 2.130 0.030 1 1269 113 113 GLN HE21 H 6.823 0.030 2 1270 113 113 GLN HE22 H 7.365 0.030 2 1271 113 113 GLN HG2 H 2.377 0.030 1 1272 113 113 GLN HG3 H 2.377 0.030 1 1273 113 113 GLN C C 175.664 0.300 1 1274 113 113 GLN CA C 56.452 0.300 1 1275 113 113 GLN CB C 25.774 0.300 1 1276 113 113 GLN CG C 31.529 0.300 1 1277 113 113 GLN N N 121.054 0.300 1 1278 113 113 GLN NE2 N 111.514 0.300 1 1279 114 114 LYS H H 7.556 0.030 1 1280 114 114 LYS HA H 4.228 0.030 1 1281 114 114 LYS HB2 H 1.740 0.030 2 1282 114 114 LYS HB3 H 2.070 0.030 2 1283 114 114 LYS HD2 H 1.635 0.030 2 1284 114 114 LYS HD3 H 1.701 0.030 2 1285 114 114 LYS HE2 H 3.011 0.030 1 1286 114 114 LYS HE3 H 3.011 0.030 1 1287 114 114 LYS HG2 H 1.612 0.030 1 1288 114 114 LYS HG3 H 1.612 0.030 1 1289 114 114 LYS C C 174.173 0.300 1 1290 114 114 LYS CA C 53.843 0.300 1 1291 114 114 LYS CB C 31.252 0.300 1 1292 114 114 LYS CD C 26.423 0.300 1 1293 114 114 LYS CE C 39.252 0.300 1 1294 114 114 LYS CG C 22.988 0.300 1 1295 114 114 LYS N N 115.283 0.300 1 1296 115 115 GLY H H 7.831 0.030 1 1297 115 115 GLY HA2 H 4.081 0.030 2 1298 115 115 GLY HA3 H 3.823 0.030 2 1299 115 115 GLY C C 172.351 0.300 1 1300 115 115 GLY CA C 43.266 0.300 1 1301 115 115 GLY N N 107.298 0.300 1 1302 116 116 LEU H H 7.820 0.030 1 1303 116 116 LEU HA H 4.255 0.030 1 1304 116 116 LEU HB2 H 1.396 0.030 2 1305 116 116 LEU HB3 H 1.590 0.030 2 1306 116 116 LEU HD1 H 0.888 0.030 1 1307 116 116 LEU HD2 H 0.858 0.030 1 1308 116 116 LEU HG H 1.492 0.030 1 1309 116 116 LEU C C 174.246 0.300 1 1310 116 116 LEU CA C 53.314 0.300 1 1311 116 116 LEU CB C 40.916 0.300 1 1312 116 116 LEU CD1 C 24.118 0.300 2 1313 116 116 LEU CD2 C 20.488 0.300 2 1314 116 116 LEU CG C 25.551 0.300 1 1315 116 116 LEU N N 118.087 0.300 1 1316 117 117 VAL H H 6.695 0.030 1 1317 117 117 VAL HA H 4.071 0.030 1 1318 117 117 VAL HB H 1.177 0.030 1 1319 117 117 VAL HG1 H 0.524 0.030 1 1320 117 117 VAL HG2 H 0.573 0.030 1 1321 117 117 VAL C C 172.247 0.300 1 1322 117 117 VAL CA C 58.962 0.300 1 1323 117 117 VAL CB C 32.225 0.300 1 1324 117 117 VAL CG1 C 18.668 0.300 2 1325 117 117 VAL CG2 C 20.314 0.300 2 1326 117 117 VAL N N 117.499 0.300 1 1327 118 118 LYS H H 8.506 0.030 1 1328 118 118 LYS N N 125.737 0.300 1 1329 119 119 THR HA H 4.228 0.030 1 1330 119 119 THR HB H 4.094 0.030 1 1331 119 119 THR HG2 H 1.085 0.030 1 1332 119 119 THR CA C 59.328 0.300 1 1333 119 119 THR CB C 67.638 0.300 1 1334 119 119 THR CG2 C 19.547 0.300 1 1335 124 124 GLY HA2 H 4.036 0.030 1 1336 124 124 GLY HA3 H 4.036 0.030 1 1337 124 124 GLY CA C 42.271 0.300 1 1338 125 125 PRO HA H 4.372 0.030 1 1339 125 125 PRO HB2 H 2.191 0.030 2 1340 125 125 PRO HB3 H 1.871 0.030 2 1341 125 125 PRO HD2 H 3.525 0.030 1 1342 125 125 PRO HD3 H 3.525 0.030 1 1343 125 125 PRO HG2 H 1.904 0.030 2 1344 125 125 PRO CA C 60.911 0.300 1 1345 125 125 PRO CB C 29.825 0.300 1 1346 125 125 PRO CD C 47.425 0.300 1 1347 125 125 PRO CG C 25.007 0.300 1 1348 127 127 SER HA H 4.384 0.030 1 1349 127 127 SER HB2 H 3.783 0.030 1 1350 127 127 SER HB3 H 3.783 0.030 1 1351 127 127 SER C C 171.560 0.300 1 1352 127 127 SER CA C 56.029 0.300 1 1353 127 127 SER CB C 61.574 0.300 1 1354 128 128 GLY H H 7.963 0.030 1 1355 128 128 GLY HA2 H 3.650 0.030 2 1356 128 128 GLY HA3 H 3.697 0.030 2 1357 128 128 GLY C C 176.643 0.300 1 1358 128 128 GLY CA C 43.861 0.300 1 1359 128 128 GLY N N 116.470 0.300 1 stop_ save_