data_11211 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the third ig-like domain of Myosin-dinding protein C, slow-type ; _BMRB_accession_number 11211 _BMRB_flat_file_name bmr11211.str _Entry_type original _Submission_date 2010-07-22 _Accession_date 2010-07-23 _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 Qin X. . . 2 Kurosaki C. . . 3 Hayashi F. . . 4 Yoshida 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" 561 "13C chemical shifts" 423 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-07-21 original author . stop_ _Original_release_date 2011-07-21 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the third ig-like domain of Myosin-dinding protein C, slow-type ; _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 Qin X. . . 2 Kurosaki C. . . 3 Hayashi F. . . 4 Yoshida 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 'Myosin-binding protein C, slow-type' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'IG-like domain of Myosin-dinding protein C' $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 'IG-like domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; GSSGSSGIMVTKQLEDTTAY CGERVELECEVSEDDANVKW FKNGEEIIPGPKSRYRIRVE GKKHILIIEGATKADAAEYS VMTTGGQSSAKLSVDLKSGP SSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ILE 9 MET 10 VAL 11 THR 12 LYS 13 GLN 14 LEU 15 GLU 16 ASP 17 THR 18 THR 19 ALA 20 TYR 21 CYS 22 GLY 23 GLU 24 ARG 25 VAL 26 GLU 27 LEU 28 GLU 29 CYS 30 GLU 31 VAL 32 SER 33 GLU 34 ASP 35 ASP 36 ALA 37 ASN 38 VAL 39 LYS 40 TRP 41 PHE 42 LYS 43 ASN 44 GLY 45 GLU 46 GLU 47 ILE 48 ILE 49 PRO 50 GLY 51 PRO 52 LYS 53 SER 54 ARG 55 TYR 56 ARG 57 ILE 58 ARG 59 VAL 60 GLU 61 GLY 62 LYS 63 LYS 64 HIS 65 ILE 66 LEU 67 ILE 68 ILE 69 GLU 70 GLY 71 ALA 72 THR 73 LYS 74 ALA 75 ASP 76 ALA 77 ALA 78 GLU 79 TYR 80 SER 81 VAL 82 MET 83 THR 84 THR 85 GLY 86 GLY 87 GLN 88 SER 89 SER 90 ALA 91 LYS 92 LEU 93 SER 94 VAL 95 ASP 96 LEU 97 LYS 98 SER 99 GLY 100 PRO 101 SER 102 SER 103 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 1X44 "Solution Structure Of The Third Ig-Like Domain Of Myosin- Dinding Protein C, Slow-Type" 100.00 103 100.00 100.00 3.26e-67 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' 'E. coli' Escherichia coli . plasmid P050125-02 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.14mM 13C, 15N-labeled {protein;} 20mM {d-Tris-HCl(pH7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% NaN3 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.14 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_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20031121 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 0.9296 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 refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS 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 $VNMR $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 'IG-like domain of Myosin-dinding protein C' _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 4 4 GLY HA2 H 4.026 0.030 1 2 4 4 GLY HA3 H 4.026 0.030 1 3 4 4 GLY CA C 45.330 0.300 1 4 6 6 SER HA H 4.492 0.030 1 5 6 6 SER HB2 H 3.881 0.030 1 6 6 6 SER HB3 H 3.881 0.030 1 7 6 6 SER C C 174.369 0.300 1 8 6 6 SER CA C 58.395 0.300 1 9 6 6 SER CB C 63.893 0.300 1 10 7 7 GLY H H 8.208 0.030 1 11 7 7 GLY HA2 H 3.705 0.030 2 12 7 7 GLY HA3 H 3.861 0.030 2 13 7 7 GLY C C 172.933 0.300 1 14 7 7 GLY CA C 44.701 0.300 1 15 7 7 GLY N N 109.268 0.300 1 16 8 8 ILE H H 7.712 0.030 1 17 8 8 ILE HA H 3.778 0.030 1 18 8 8 ILE HB H 1.898 0.030 1 19 8 8 ILE HD1 H 0.840 0.030 1 20 8 8 ILE HG12 H 1.534 0.030 2 21 8 8 ILE HG13 H 1.041 0.030 2 22 8 8 ILE HG2 H 0.869 0.030 1 23 8 8 ILE C C 175.591 0.300 1 24 8 8 ILE CA C 61.495 0.300 1 25 8 8 ILE CB C 37.589 0.300 1 26 8 8 ILE CD1 C 13.052 0.300 1 27 8 8 ILE CG1 C 28.202 0.300 1 28 8 8 ILE CG2 C 17.739 0.300 1 29 8 8 ILE N N 121.333 0.300 1 30 9 9 MET H H 8.385 0.030 1 31 9 9 MET HA H 4.491 0.030 1 32 9 9 MET HB2 H 1.946 0.030 2 33 9 9 MET HB3 H 1.718 0.030 2 34 9 9 MET HE H 2.041 0.030 1 35 9 9 MET HG2 H 2.531 0.030 2 36 9 9 MET HG3 H 2.465 0.030 2 37 9 9 MET C C 175.733 0.300 1 38 9 9 MET CA C 53.450 0.300 1 39 9 9 MET CB C 34.528 0.300 1 40 9 9 MET CE C 17.070 0.300 1 41 9 9 MET CG C 31.970 0.300 1 42 9 9 MET N N 127.376 0.300 1 43 10 10 VAL H H 8.663 0.030 1 44 10 10 VAL HA H 4.179 0.030 1 45 10 10 VAL HB H 1.954 0.030 1 46 10 10 VAL HG1 H 0.764 0.030 1 47 10 10 VAL HG2 H 0.552 0.030 1 48 10 10 VAL C C 176.123 0.300 1 49 10 10 VAL CA C 62.956 0.300 1 50 10 10 VAL CB C 30.922 0.300 1 51 10 10 VAL CG1 C 21.989 0.300 2 52 10 10 VAL CG2 C 20.511 0.300 2 53 10 10 VAL N N 121.817 0.300 1 54 11 11 THR H H 8.847 0.030 1 55 11 11 THR HA H 4.259 0.030 1 56 11 11 THR HB H 4.152 0.030 1 57 11 11 THR HG2 H 0.947 0.030 1 58 11 11 THR C C 175.364 0.300 1 59 11 11 THR CA C 62.452 0.300 1 60 11 11 THR CB C 67.959 0.300 1 61 11 11 THR CG2 C 22.200 0.300 1 62 11 11 THR N N 120.819 0.300 1 63 12 12 LYS H H 7.538 0.030 1 64 12 12 LYS HA H 4.575 0.030 1 65 12 12 LYS HB2 H 1.682 0.030 1 66 12 12 LYS HB3 H 1.682 0.030 1 67 12 12 LYS HD2 H 1.657 0.030 2 68 12 12 LYS HD3 H 1.582 0.030 2 69 12 12 LYS HE2 H 2.959 0.030 1 70 12 12 LYS HE3 H 2.959 0.030 1 71 12 12 LYS HG2 H 1.491 0.030 2 72 12 12 LYS HG3 H 1.361 0.030 2 73 12 12 LYS C C 175.007 0.300 1 74 12 12 LYS CA C 56.827 0.300 1 75 12 12 LYS CB C 34.787 0.300 1 76 12 12 LYS CD C 29.588 0.300 1 77 12 12 LYS CE C 42.157 0.300 1 78 12 12 LYS CG C 24.983 0.300 1 79 12 12 LYS N N 125.070 0.300 1 80 13 13 GLN H H 8.530 0.030 1 81 13 13 GLN HA H 3.869 0.030 1 82 13 13 GLN HB2 H 2.422 0.030 2 83 13 13 GLN HB3 H 1.921 0.030 2 84 13 13 GLN HE21 H 7.676 0.030 2 85 13 13 GLN HE22 H 7.029 0.030 2 86 13 13 GLN HG2 H 2.530 0.030 2 87 13 13 GLN HG3 H 2.445 0.030 2 88 13 13 GLN C C 177.178 0.300 1 89 13 13 GLN CA C 55.755 0.300 1 90 13 13 GLN CB C 29.292 0.300 1 91 13 13 GLN CG C 33.480 0.300 1 92 13 13 GLN N N 122.985 0.300 1 93 13 13 GLN NE2 N 114.188 0.300 1 94 14 14 LEU H H 7.876 0.030 1 95 14 14 LEU HA H 4.283 0.030 1 96 14 14 LEU HB2 H 1.321 0.030 2 97 14 14 LEU HB3 H 1.475 0.030 2 98 14 14 LEU HD1 H 0.837 0.030 1 99 14 14 LEU HD2 H 0.967 0.030 1 100 14 14 LEU HG H 1.407 0.030 1 101 14 14 LEU C C 175.970 0.300 1 102 14 14 LEU CA C 55.497 0.300 1 103 14 14 LEU CB C 44.305 0.300 1 104 14 14 LEU CD1 C 26.254 0.300 2 105 14 14 LEU CD2 C 23.036 0.300 2 106 14 14 LEU CG C 27.135 0.300 1 107 14 14 LEU N N 118.623 0.300 1 108 15 15 GLU H H 8.408 0.030 1 109 15 15 GLU HA H 4.718 0.030 1 110 15 15 GLU HB2 H 2.041 0.030 2 111 15 15 GLU HB3 H 1.794 0.030 2 112 15 15 GLU HG2 H 2.314 0.030 2 113 15 15 GLU HG3 H 2.289 0.030 2 114 15 15 GLU C C 175.711 0.300 1 115 15 15 GLU CA C 54.341 0.300 1 116 15 15 GLU CB C 33.041 0.300 1 117 15 15 GLU CG C 35.903 0.300 1 118 15 15 GLU N N 119.725 0.300 1 119 16 16 ASP H H 8.834 0.030 1 120 16 16 ASP HA H 4.873 0.030 1 121 16 16 ASP HB2 H 2.763 0.030 2 122 16 16 ASP HB3 H 2.645 0.030 2 123 16 16 ASP C C 176.786 0.300 1 124 16 16 ASP CA C 55.848 0.300 1 125 16 16 ASP CB C 39.985 0.300 1 126 16 16 ASP N N 125.206 0.300 1 127 17 17 THR H H 8.665 0.030 1 128 17 17 THR HA H 4.689 0.030 1 129 17 17 THR HB H 3.779 0.030 1 130 17 17 THR HG2 H 1.120 0.030 1 131 17 17 THR C C 172.071 0.300 1 132 17 17 THR CA C 62.338 0.300 1 133 17 17 THR CB C 73.220 0.300 1 134 17 17 THR CG2 C 20.189 0.300 1 135 17 17 THR N N 119.218 0.300 1 136 18 18 THR H H 8.701 0.030 1 137 18 18 THR HA H 5.039 0.030 1 138 18 18 THR HB H 3.906 0.030 1 139 18 18 THR HG2 H 0.940 0.030 1 140 18 18 THR C C 172.417 0.300 1 141 18 18 THR CA C 60.952 0.300 1 142 18 18 THR CB C 70.599 0.300 1 143 18 18 THR CG2 C 21.168 0.300 1 144 18 18 THR N N 122.616 0.300 1 145 19 19 ALA H H 8.646 0.030 1 146 19 19 ALA HA H 4.631 0.030 1 147 19 19 ALA HB H 1.221 0.030 1 148 19 19 ALA C C 175.096 0.300 1 149 19 19 ALA CA C 49.805 0.300 1 150 19 19 ALA CB C 23.935 0.300 1 151 19 19 ALA N N 128.294 0.300 1 152 20 20 TYR H H 8.307 0.030 1 153 20 20 TYR HA H 5.421 0.030 1 154 20 20 TYR HB2 H 3.057 0.030 2 155 20 20 TYR HB3 H 2.573 0.030 2 156 20 20 TYR HD1 H 7.107 0.030 1 157 20 20 TYR HD2 H 7.107 0.030 1 158 20 20 TYR HE1 H 6.788 0.030 1 159 20 20 TYR HE2 H 6.788 0.030 1 160 20 20 TYR C C 176.179 0.300 1 161 20 20 TYR CA C 55.956 0.300 1 162 20 20 TYR CB C 40.182 0.300 1 163 20 20 TYR CD1 C 133.455 0.300 1 164 20 20 TYR CD2 C 133.455 0.300 1 165 20 20 TYR CE1 C 117.911 0.300 1 166 20 20 TYR CE2 C 117.911 0.300 1 167 20 20 TYR N N 117.630 0.300 1 168 21 21 CYS H H 8.251 0.030 1 169 21 21 CYS HA H 3.928 0.030 1 170 21 21 CYS HB2 H 2.912 0.030 2 171 21 21 CYS HB3 H 3.056 0.030 2 172 21 21 CYS C C 176.101 0.300 1 173 21 21 CYS CA C 60.862 0.300 1 174 21 21 CYS CB C 27.117 0.300 1 175 21 21 CYS N N 118.017 0.300 1 176 22 22 GLY H H 10.067 0.030 1 177 22 22 GLY HA2 H 3.518 0.030 2 178 22 22 GLY HA3 H 4.412 0.030 2 179 22 22 GLY C C 174.562 0.300 1 180 22 22 GLY CA C 44.810 0.300 1 181 22 22 GLY N N 113.865 0.300 1 182 23 23 GLU H H 7.990 0.030 1 183 23 23 GLU HA H 4.349 0.030 1 184 23 23 GLU HB2 H 2.117 0.030 2 185 23 23 GLU HB3 H 2.063 0.030 2 186 23 23 GLU HG2 H 2.370 0.030 2 187 23 23 GLU HG3 H 2.213 0.030 2 188 23 23 GLU C C 175.346 0.300 1 189 23 23 GLU CA C 56.338 0.300 1 190 23 23 GLU CB C 31.188 0.300 1 191 23 23 GLU CG C 37.680 0.300 1 192 23 23 GLU N N 120.856 0.300 1 193 24 24 ARG H H 8.390 0.030 1 194 24 24 ARG HA H 4.896 0.030 1 195 24 24 ARG HB2 H 1.861 0.030 2 196 24 24 ARG HB3 H 1.715 0.030 2 197 24 24 ARG HD2 H 3.175 0.030 2 198 24 24 ARG HD3 H 3.129 0.030 2 199 24 24 ARG HE H 7.837 0.030 1 200 24 24 ARG HG2 H 1.410 0.030 2 201 24 24 ARG HG3 H 1.285 0.030 2 202 24 24 ARG C C 176.017 0.300 1 203 24 24 ARG CA C 55.471 0.300 1 204 24 24 ARG CB C 30.946 0.300 1 205 24 24 ARG CD C 43.614 0.300 1 206 24 24 ARG CG C 28.211 0.300 1 207 24 24 ARG N N 122.075 0.300 1 208 24 24 ARG NE N 85.783 0.300 1 209 25 25 VAL H H 8.930 0.030 1 210 25 25 VAL HA H 4.227 0.030 1 211 25 25 VAL HB H 1.803 0.030 1 212 25 25 VAL HG1 H 0.798 0.030 1 213 25 25 VAL HG2 H 0.761 0.030 1 214 25 25 VAL C C 173.413 0.300 1 215 25 25 VAL CA C 60.937 0.300 1 216 25 25 VAL CB C 34.703 0.300 1 217 25 25 VAL CG1 C 22.102 0.300 2 218 25 25 VAL CG2 C 21.053 0.300 2 219 25 25 VAL N N 129.085 0.300 1 220 26 26 GLU H H 8.354 0.030 1 221 26 26 GLU HA H 5.113 0.030 1 222 26 26 GLU HB2 H 1.805 0.030 2 223 26 26 GLU HB3 H 1.677 0.030 2 224 26 26 GLU HG2 H 2.099 0.030 2 225 26 26 GLU HG3 H 1.984 0.030 2 226 26 26 GLU C C 175.460 0.300 1 227 26 26 GLU CA C 54.583 0.300 1 228 26 26 GLU CB C 31.788 0.300 1 229 26 26 GLU CG C 36.594 0.300 1 230 26 26 GLU N N 124.699 0.300 1 231 27 27 LEU H H 9.180 0.030 1 232 27 27 LEU HA H 4.660 0.030 1 233 27 27 LEU HB2 H 1.761 0.030 2 234 27 27 LEU HB3 H 1.507 0.030 2 235 27 27 LEU HD1 H 0.483 0.030 1 236 27 27 LEU HD2 H 0.804 0.030 1 237 27 27 LEU HG H 1.397 0.030 1 238 27 27 LEU C C 174.329 0.300 1 239 27 27 LEU CA C 53.992 0.300 1 240 27 27 LEU CB C 43.037 0.300 1 241 27 27 LEU CD1 C 25.809 0.300 2 242 27 27 LEU CD2 C 23.645 0.300 2 243 27 27 LEU CG C 27.185 0.300 1 244 27 27 LEU N N 125.782 0.300 1 245 28 28 GLU H H 8.230 0.030 1 246 28 28 GLU HA H 5.717 0.030 1 247 28 28 GLU HB2 H 1.950 0.030 1 248 28 28 GLU HB3 H 1.950 0.030 1 249 28 28 GLU HG2 H 2.147 0.030 2 250 28 28 GLU HG3 H 2.055 0.030 2 251 28 28 GLU C C 174.914 0.300 1 252 28 28 GLU CA C 54.529 0.300 1 253 28 28 GLU CB C 34.178 0.300 1 254 28 28 GLU CG C 36.440 0.300 1 255 28 28 GLU N N 120.380 0.300 1 256 29 29 CYS H H 9.328 0.030 1 257 29 29 CYS HA H 4.913 0.030 1 258 29 29 CYS HB2 H 3.259 0.030 2 259 29 29 CYS HB3 H 2.764 0.030 2 260 29 29 CYS C C 172.406 0.300 1 261 29 29 CYS CA C 55.848 0.300 1 262 29 29 CYS CB C 31.267 0.300 1 263 29 29 CYS N N 118.731 0.300 1 264 30 30 GLU H H 8.301 0.030 1 265 30 30 GLU HA H 5.721 0.030 1 266 30 30 GLU HB2 H 1.923 0.030 2 267 30 30 GLU HB3 H 1.815 0.030 2 268 30 30 GLU HG2 H 2.160 0.030 2 269 30 30 GLU HG3 H 2.289 0.030 2 270 30 30 GLU C C 176.132 0.300 1 271 30 30 GLU CA C 54.821 0.300 1 272 30 30 GLU CB C 33.836 0.300 1 273 30 30 GLU CG C 37.168 0.300 1 274 30 30 GLU N N 117.662 0.300 1 275 31 31 VAL H H 8.837 0.030 1 276 31 31 VAL HA H 5.524 0.030 1 277 31 31 VAL HB H 2.250 0.030 1 278 31 31 VAL HG1 H 0.608 0.030 1 279 31 31 VAL HG2 H 1.072 0.030 1 280 31 31 VAL C C 177.658 0.300 1 281 31 31 VAL CA C 58.946 0.300 1 282 31 31 VAL CB C 34.455 0.300 1 283 31 31 VAL CG1 C 21.316 0.300 2 284 31 31 VAL CG2 C 19.559 0.300 2 285 31 31 VAL N N 113.972 0.300 1 286 32 32 SER H H 8.483 0.030 1 287 32 32 SER HA H 4.073 0.030 1 288 32 32 SER HB2 H 4.287 0.030 2 289 32 32 SER HB3 H 3.710 0.030 2 290 32 32 SER C C 174.101 0.300 1 291 32 32 SER CA C 60.900 0.300 1 292 32 32 SER CB C 63.760 0.300 1 293 32 32 SER N N 110.219 0.300 1 294 33 33 GLU H H 6.812 0.030 1 295 33 33 GLU HA H 4.823 0.030 1 296 33 33 GLU HB2 H 1.609 0.030 2 297 33 33 GLU HB3 H 2.209 0.030 2 298 33 33 GLU HG2 H 2.272 0.030 1 299 33 33 GLU HG3 H 2.272 0.030 1 300 33 33 GLU C C 175.288 0.300 1 301 33 33 GLU CA C 54.547 0.300 1 302 33 33 GLU CB C 34.699 0.300 1 303 33 33 GLU CG C 35.903 0.300 1 304 33 33 GLU N N 116.489 0.300 1 305 34 34 ASP H H 8.776 0.030 1 306 34 34 ASP HA H 4.147 0.030 1 307 34 34 ASP HB2 H 2.534 0.030 2 308 34 34 ASP HB3 H 2.425 0.030 2 309 34 34 ASP C C 175.140 0.300 1 310 34 34 ASP CA C 55.242 0.300 1 311 34 34 ASP CB C 42.089 0.300 1 312 34 34 ASP N N 122.476 0.300 1 313 35 35 ASP H H 8.874 0.030 1 314 35 35 ASP HA H 4.286 0.030 1 315 35 35 ASP HB2 H 2.590 0.030 2 316 35 35 ASP HB3 H 2.875 0.030 2 317 35 35 ASP C C 174.748 0.300 1 318 35 35 ASP CA C 55.336 0.300 1 319 35 35 ASP CB C 39.301 0.300 1 320 35 35 ASP N N 116.826 0.300 1 321 36 36 ALA H H 8.107 0.030 1 322 36 36 ALA HA H 4.249 0.030 1 323 36 36 ALA HB H 1.293 0.030 1 324 36 36 ALA C C 176.843 0.300 1 325 36 36 ALA CA C 51.837 0.300 1 326 36 36 ALA CB C 21.244 0.300 1 327 36 36 ALA N N 119.605 0.300 1 328 37 37 ASN H H 8.524 0.030 1 329 37 37 ASN HA H 4.894 0.030 1 330 37 37 ASN HB2 H 2.765 0.030 2 331 37 37 ASN HB3 H 2.702 0.030 2 332 37 37 ASN HD21 H 7.585 0.030 2 333 37 37 ASN HD22 H 6.903 0.030 2 334 37 37 ASN C C 174.381 0.300 1 335 37 37 ASN CA C 53.074 0.300 1 336 37 37 ASN CB C 38.950 0.300 1 337 37 37 ASN N N 119.715 0.300 1 338 37 37 ASN ND2 N 112.311 0.300 1 339 38 38 VAL H H 8.444 0.030 1 340 38 38 VAL HA H 4.349 0.030 1 341 38 38 VAL HB H 1.553 0.030 1 342 38 38 VAL HG1 H 0.009 0.030 1 343 38 38 VAL HG2 H 0.032 0.030 1 344 38 38 VAL C C 174.847 0.300 1 345 38 38 VAL CA C 60.560 0.300 1 346 38 38 VAL CB C 34.507 0.300 1 347 38 38 VAL CG1 C 20.187 0.300 2 348 38 38 VAL CG2 C 20.077 0.300 2 349 38 38 VAL N N 125.134 0.300 1 350 39 39 LYS H H 7.926 0.030 1 351 39 39 LYS HA H 4.582 0.030 1 352 39 39 LYS HB2 H 1.443 0.030 2 353 39 39 LYS HB3 H 1.615 0.030 2 354 39 39 LYS HD2 H 1.647 0.030 2 355 39 39 LYS HD3 H 1.587 0.030 2 356 39 39 LYS HE2 H 2.955 0.030 2 357 39 39 LYS HE3 H 3.000 0.030 2 358 39 39 LYS HG2 H 1.397 0.030 2 359 39 39 LYS HG3 H 1.328 0.030 2 360 39 39 LYS C C 173.865 0.300 1 361 39 39 LYS CA C 55.297 0.300 1 362 39 39 LYS CB C 37.163 0.300 1 363 39 39 LYS CD C 29.584 0.300 1 364 39 39 LYS CE C 42.127 0.300 1 365 39 39 LYS CG C 25.281 0.300 1 366 39 39 LYS N N 124.806 0.300 1 367 40 40 TRP H H 8.722 0.030 1 368 40 40 TRP HA H 5.442 0.030 1 369 40 40 TRP HB2 H 2.840 0.030 2 370 40 40 TRP HB3 H 3.133 0.030 2 371 40 40 TRP HD1 H 7.159 0.030 1 372 40 40 TRP HE1 H 10.083 0.030 1 373 40 40 TRP HE3 H 7.414 0.030 1 374 40 40 TRP HH2 H 6.863 0.030 1 375 40 40 TRP HZ2 H 7.059 0.030 1 376 40 40 TRP HZ3 H 6.698 0.030 1 377 40 40 TRP C C 175.903 0.300 1 378 40 40 TRP CA C 56.175 0.300 1 379 40 40 TRP CB C 32.760 0.300 1 380 40 40 TRP CD1 C 126.371 0.300 1 381 40 40 TRP CE3 C 120.677 0.300 1 382 40 40 TRP CH2 C 124.694 0.300 1 383 40 40 TRP CZ2 C 113.821 0.300 1 384 40 40 TRP CZ3 C 121.261 0.300 1 385 40 40 TRP N N 122.257 0.300 1 386 40 40 TRP NE1 N 128.446 0.300 1 387 41 41 PHE H H 9.613 0.030 1 388 41 41 PHE HA H 5.063 0.030 1 389 41 41 PHE HB2 H 3.051 0.030 2 390 41 41 PHE HB3 H 2.284 0.030 2 391 41 41 PHE HD1 H 6.789 0.030 1 392 41 41 PHE HD2 H 6.789 0.030 1 393 41 41 PHE HE1 H 7.120 0.030 1 394 41 41 PHE HE2 H 7.120 0.030 1 395 41 41 PHE HZ H 7.126 0.030 1 396 41 41 PHE C C 174.348 0.300 1 397 41 41 PHE CA C 56.620 0.300 1 398 41 41 PHE CB C 43.147 0.300 1 399 41 41 PHE CD1 C 131.202 0.300 1 400 41 41 PHE CD2 C 131.202 0.300 1 401 41 41 PHE CE1 C 131.085 0.300 1 402 41 41 PHE CE2 C 131.085 0.300 1 403 41 41 PHE CZ C 129.078 0.300 1 404 41 41 PHE N N 117.293 0.300 1 405 42 42 LYS H H 8.935 0.030 1 406 42 42 LYS HA H 4.357 0.030 1 407 42 42 LYS HB2 H 1.804 0.030 2 408 42 42 LYS HB3 H 1.414 0.030 2 409 42 42 LYS HD2 H 1.616 0.030 2 410 42 42 LYS HD3 H 1.834 0.030 2 411 42 42 LYS HE2 H 2.834 0.030 2 412 42 42 LYS HE3 H 2.934 0.030 2 413 42 42 LYS HG2 H 0.565 0.030 1 414 42 42 LYS HG3 H 0.565 0.030 1 415 42 42 LYS C C 176.568 0.300 1 416 42 42 LYS CA C 54.461 0.300 1 417 42 42 LYS CB C 34.533 0.300 1 418 42 42 LYS CD C 29.961 0.300 1 419 42 42 LYS CE C 42.713 0.300 1 420 42 42 LYS CG C 25.506 0.300 1 421 42 42 LYS N N 120.706 0.300 1 422 43 43 ASN H H 9.836 0.030 1 423 43 43 ASN HA H 4.491 0.030 1 424 43 43 ASN HB2 H 3.115 0.030 2 425 43 43 ASN HB3 H 2.928 0.030 2 426 43 43 ASN HD21 H 7.443 0.030 2 427 43 43 ASN HD22 H 7.875 0.030 2 428 43 43 ASN C C 175.685 0.300 1 429 43 43 ASN CA C 54.038 0.300 1 430 43 43 ASN CB C 37.247 0.300 1 431 43 43 ASN N N 128.782 0.300 1 432 43 43 ASN ND2 N 115.265 0.300 1 433 44 44 GLY H H 8.533 0.030 1 434 44 44 GLY HA2 H 3.460 0.030 2 435 44 44 GLY HA3 H 4.116 0.030 2 436 44 44 GLY C C 173.316 0.300 1 437 44 44 GLY CA C 45.638 0.300 1 438 44 44 GLY N N 102.002 0.300 1 439 45 45 GLU H H 8.098 0.030 1 440 45 45 GLU HA H 4.792 0.030 1 441 45 45 GLU HB2 H 2.162 0.030 2 442 45 45 GLU HB3 H 2.096 0.030 2 443 45 45 GLU HG2 H 2.341 0.030 2 444 45 45 GLU HG3 H 2.243 0.030 2 445 45 45 GLU C C 176.022 0.300 1 446 45 45 GLU CA C 54.799 0.300 1 447 45 45 GLU CB C 31.306 0.300 1 448 45 45 GLU CG C 36.236 0.300 1 449 45 45 GLU N N 122.098 0.300 1 450 46 46 GLU H H 9.138 0.030 1 451 46 46 GLU HA H 3.680 0.030 1 452 46 46 GLU HB2 H 1.796 0.030 2 453 46 46 GLU HB3 H 1.703 0.030 2 454 46 46 GLU HG2 H 1.937 0.030 2 455 46 46 GLU HG3 H 1.748 0.030 2 456 46 46 GLU C C 176.383 0.300 1 457 46 46 GLU CA C 57.569 0.300 1 458 46 46 GLU CB C 29.669 0.300 1 459 46 46 GLU CG C 35.675 0.300 1 460 46 46 GLU N N 129.660 0.300 1 461 47 47 ILE H H 8.770 0.030 1 462 47 47 ILE HA H 3.853 0.030 1 463 47 47 ILE HB H 1.524 0.030 1 464 47 47 ILE HD1 H 0.678 0.030 1 465 47 47 ILE HG12 H 0.823 0.030 2 466 47 47 ILE HG13 H 1.554 0.030 2 467 47 47 ILE HG2 H 0.524 0.030 1 468 47 47 ILE C C 174.350 0.300 1 469 47 47 ILE CA C 61.476 0.300 1 470 47 47 ILE CB C 38.610 0.300 1 471 47 47 ILE CD1 C 14.359 0.300 1 472 47 47 ILE CG1 C 27.440 0.300 1 473 47 47 ILE CG2 C 17.040 0.300 1 474 47 47 ILE N N 128.131 0.300 1 475 48 48 ILE H H 8.350 0.030 1 476 48 48 ILE HA H 4.602 0.030 1 477 48 48 ILE HB H 1.911 0.030 1 478 48 48 ILE HD1 H 0.784 0.030 1 479 48 48 ILE HG12 H 1.393 0.030 2 480 48 48 ILE HG13 H 1.137 0.030 2 481 48 48 ILE HG2 H 0.905 0.030 1 482 48 48 ILE C C 174.553 0.300 1 483 48 48 ILE CA C 57.434 0.300 1 484 48 48 ILE CB C 38.180 0.300 1 485 48 48 ILE CD1 C 12.213 0.300 1 486 48 48 ILE CG1 C 26.620 0.300 1 487 48 48 ILE CG2 C 17.064 0.300 1 488 48 48 ILE N N 129.295 0.300 1 489 49 49 PRO HA H 4.526 0.030 1 490 49 49 PRO HB2 H 2.095 0.030 2 491 49 49 PRO HB3 H 2.283 0.030 2 492 49 49 PRO HD2 H 3.853 0.030 2 493 49 49 PRO HD3 H 3.802 0.030 2 494 49 49 PRO HG2 H 1.759 0.030 2 495 49 49 PRO HG3 H 2.116 0.030 2 496 49 49 PRO C C 176.338 0.300 1 497 49 49 PRO CA C 63.104 0.300 1 498 49 49 PRO CB C 32.539 0.300 1 499 49 49 PRO CD C 50.927 0.300 1 500 49 49 PRO CG C 27.532 0.300 1 501 50 50 GLY H H 8.246 0.030 1 502 50 50 GLY HA2 H 4.299 0.030 2 503 50 50 GLY HA3 H 4.251 0.030 2 504 50 50 GLY C C 172.678 0.300 1 505 50 50 GLY CA C 45.031 0.300 1 506 50 50 GLY N N 109.605 0.300 1 507 51 51 PRO HA H 4.381 0.030 1 508 51 51 PRO HB2 H 2.395 0.030 2 509 51 51 PRO HB3 H 1.954 0.030 2 510 51 51 PRO HD2 H 3.714 0.030 2 511 51 51 PRO HD3 H 3.643 0.030 2 512 51 51 PRO HG2 H 2.065 0.030 1 513 51 51 PRO HG3 H 2.065 0.030 1 514 51 51 PRO C C 177.875 0.300 1 515 51 51 PRO CA C 64.620 0.300 1 516 51 51 PRO CB C 32.221 0.300 1 517 51 51 PRO CD C 49.641 0.300 1 518 51 51 PRO CG C 27.319 0.300 1 519 52 52 LYS H H 8.630 0.030 1 520 52 52 LYS HA H 4.391 0.030 1 521 52 52 LYS HB2 H 1.750 0.030 2 522 52 52 LYS HB3 H 2.020 0.030 2 523 52 52 LYS HD2 H 1.669 0.030 1 524 52 52 LYS HD3 H 1.669 0.030 1 525 52 52 LYS HE2 H 2.968 0.030 1 526 52 52 LYS HE3 H 2.968 0.030 1 527 52 52 LYS HG2 H 1.411 0.030 2 528 52 52 LYS HG3 H 1.353 0.030 2 529 52 52 LYS C C 176.249 0.300 1 530 52 52 LYS CA C 55.519 0.300 1 531 52 52 LYS CB C 31.537 0.300 1 532 52 52 LYS CD C 28.945 0.300 1 533 52 52 LYS CE C 42.157 0.300 1 534 52 52 LYS CG C 25.151 0.300 1 535 52 52 LYS N N 116.808 0.300 1 536 53 53 SER H H 7.591 0.030 1 537 53 53 SER HA H 4.410 0.030 1 538 53 53 SER HB2 H 4.077 0.030 2 539 53 53 SER HB3 H 3.987 0.030 2 540 53 53 SER C C 175.425 0.300 1 541 53 53 SER CA C 57.854 0.300 1 542 53 53 SER CB C 64.552 0.300 1 543 53 53 SER N N 114.777 0.300 1 544 54 54 ARG H H 8.543 0.030 1 545 54 54 ARG HA H 4.151 0.030 1 546 54 54 ARG HB2 H 1.756 0.030 2 547 54 54 ARG HB3 H 1.450 0.030 2 548 54 54 ARG HD2 H 2.931 0.030 2 549 54 54 ARG HD3 H 3.035 0.030 2 550 54 54 ARG HE H 7.332 0.030 1 551 54 54 ARG HG2 H 1.440 0.030 1 552 54 54 ARG HG3 H 1.440 0.030 1 553 54 54 ARG C C 175.404 0.300 1 554 54 54 ARG CA C 57.438 0.300 1 555 54 54 ARG CB C 29.705 0.300 1 556 54 54 ARG CD C 42.436 0.300 1 557 54 54 ARG CG C 28.873 0.300 1 558 54 54 ARG NE N 83.956 0.300 1 559 55 55 TYR H H 7.997 0.030 1 560 55 55 TYR HA H 5.118 0.030 1 561 55 55 TYR HB2 H 2.655 0.030 1 562 55 55 TYR HB3 H 2.655 0.030 1 563 55 55 TYR HD1 H 6.957 0.030 1 564 55 55 TYR HD2 H 6.957 0.030 1 565 55 55 TYR HE1 H 6.885 0.030 1 566 55 55 TYR HE2 H 6.885 0.030 1 567 55 55 TYR C C 175.431 0.300 1 568 55 55 TYR CA C 56.021 0.300 1 569 55 55 TYR CB C 39.702 0.300 1 570 55 55 TYR CD1 C 132.666 0.300 1 571 55 55 TYR CD2 C 132.666 0.300 1 572 55 55 TYR CE1 C 118.450 0.300 1 573 55 55 TYR CE2 C 118.450 0.300 1 574 55 55 TYR N N 117.971 0.300 1 575 56 56 ARG H H 8.750 0.030 1 576 56 56 ARG HA H 4.548 0.030 1 577 56 56 ARG HB2 H 1.712 0.030 2 578 56 56 ARG HB3 H 1.642 0.030 2 579 56 56 ARG HD2 H 3.145 0.030 2 580 56 56 ARG HD3 H 3.092 0.030 2 581 56 56 ARG HG2 H 1.498 0.030 2 582 56 56 ARG HG3 H 1.568 0.030 2 583 56 56 ARG C C 173.571 0.300 1 584 56 56 ARG CA C 54.712 0.300 1 585 56 56 ARG CB C 32.974 0.300 1 586 56 56 ARG CD C 43.379 0.300 1 587 56 56 ARG CG C 27.295 0.300 1 588 56 56 ARG N N 121.351 0.300 1 589 57 57 ILE H H 8.383 0.030 1 590 57 57 ILE HA H 4.820 0.030 1 591 57 57 ILE HB H 1.506 0.030 1 592 57 57 ILE HD1 H 0.693 0.030 1 593 57 57 ILE HG12 H 1.176 0.030 2 594 57 57 ILE HG13 H 0.479 0.030 2 595 57 57 ILE HG2 H 0.872 0.030 1 596 57 57 ILE C C 176.178 0.300 1 597 57 57 ILE CA C 60.012 0.300 1 598 57 57 ILE CB C 40.873 0.300 1 599 57 57 ILE CD1 C 13.763 0.300 1 600 57 57 ILE CG1 C 28.318 0.300 1 601 57 57 ILE CG2 C 18.657 0.300 1 602 57 57 ILE N N 122.580 0.300 1 603 58 58 ARG H H 9.545 0.030 1 604 58 58 ARG HA H 4.815 0.030 1 605 58 58 ARG HB2 H 1.722 0.030 2 606 58 58 ARG HB3 H 1.576 0.030 2 607 58 58 ARG HD2 H 3.160 0.030 2 608 58 58 ARG HD3 H 3.076 0.030 2 609 58 58 ARG HG2 H 1.491 0.030 2 610 58 58 ARG HG3 H 1.403 0.030 2 611 58 58 ARG C C 174.233 0.300 1 612 58 58 ARG CA C 54.646 0.300 1 613 58 58 ARG CB C 34.808 0.300 1 614 58 58 ARG CD C 43.370 0.300 1 615 58 58 ARG CG C 27.920 0.300 1 616 58 58 ARG N N 128.262 0.300 1 617 59 59 VAL H H 8.409 0.030 1 618 59 59 VAL HA H 4.412 0.030 1 619 59 59 VAL HB H 1.883 0.030 1 620 59 59 VAL HG1 H 0.949 0.030 1 621 59 59 VAL HG2 H 0.671 0.030 1 622 59 59 VAL C C 175.367 0.300 1 623 59 59 VAL CA C 61.255 0.300 1 624 59 59 VAL CB C 34.192 0.300 1 625 59 59 VAL CG1 C 21.342 0.300 2 626 59 59 VAL CG2 C 20.294 0.300 2 627 59 59 VAL N N 124.376 0.300 1 628 60 60 GLU H H 9.114 0.030 1 629 60 60 GLU HA H 4.540 0.030 1 630 60 60 GLU HB2 H 1.739 0.030 2 631 60 60 GLU HB3 H 1.905 0.030 2 632 60 60 GLU HG2 H 2.037 0.030 2 633 60 60 GLU HG3 H 2.107 0.030 2 634 60 60 GLU C C 176.281 0.300 1 635 60 60 GLU CA C 54.077 0.300 1 636 60 60 GLU CB C 30.976 0.300 1 637 60 60 GLU CG C 35.771 0.300 1 638 60 60 GLU N N 129.668 0.300 1 639 61 61 GLY H H 9.139 0.030 1 640 61 61 GLY HA2 H 4.059 0.030 2 641 61 61 GLY HA3 H 3.641 0.030 2 642 61 61 GLY C C 175.108 0.300 1 643 61 61 GLY CA C 47.976 0.300 1 644 61 61 GLY N N 116.597 0.300 1 645 62 62 LYS H H 9.114 0.030 1 646 62 62 LYS HA H 4.115 0.030 1 647 62 62 LYS HB2 H 2.738 0.030 2 648 62 62 LYS HB3 H 1.578 0.030 2 649 62 62 LYS HD2 H 1.555 0.030 2 650 62 62 LYS HD3 H 1.710 0.030 2 651 62 62 LYS HE2 H 2.818 0.030 2 652 62 62 LYS HE3 H 2.911 0.030 2 653 62 62 LYS HG2 H 0.951 0.030 2 654 62 62 LYS HG3 H 1.598 0.030 2 655 62 62 LYS C C 175.096 0.300 1 656 62 62 LYS CA C 57.708 0.300 1 657 62 62 LYS CB C 32.815 0.300 1 658 62 62 LYS CD C 28.835 0.300 1 659 62 62 LYS CE C 42.493 0.300 1 660 62 62 LYS CG C 26.229 0.300 1 661 62 62 LYS N N 130.673 0.300 1 662 63 63 LYS H H 8.191 0.030 1 663 63 63 LYS HA H 5.008 0.030 1 664 63 63 LYS HB2 H 1.949 0.030 2 665 63 63 LYS HB3 H 1.877 0.030 2 666 63 63 LYS HD2 H 1.714 0.030 2 667 63 63 LYS HD3 H 1.668 0.030 2 668 63 63 LYS HE2 H 2.973 0.030 2 669 63 63 LYS HE3 H 2.891 0.030 2 670 63 63 LYS HG2 H 1.381 0.030 2 671 63 63 LYS HG3 H 1.562 0.030 2 672 63 63 LYS C C 174.286 0.300 1 673 63 63 LYS CA C 56.064 0.300 1 674 63 63 LYS CB C 34.123 0.300 1 675 63 63 LYS CD C 29.583 0.300 1 676 63 63 LYS CE C 41.842 0.300 1 677 63 63 LYS CG C 25.171 0.300 1 678 63 63 LYS N N 121.038 0.300 1 679 64 64 HIS H H 8.853 0.030 1 680 64 64 HIS HA H 4.850 0.030 1 681 64 64 HIS HB2 H 3.228 0.030 2 682 64 64 HIS HB3 H 3.131 0.030 2 683 64 64 HIS HD2 H 6.951 0.030 1 684 64 64 HIS HE1 H 7.791 0.030 1 685 64 64 HIS C C 174.376 0.300 1 686 64 64 HIS CA C 56.697 0.300 1 687 64 64 HIS CB C 34.330 0.300 1 688 64 64 HIS CD2 C 116.325 0.300 1 689 64 64 HIS CE1 C 138.149 0.300 1 690 64 64 HIS N N 125.652 0.300 1 691 65 65 ILE H H 8.760 0.030 1 692 65 65 ILE HA H 5.211 0.030 1 693 65 65 ILE HB H 1.495 0.030 1 694 65 65 ILE HD1 H 0.713 0.030 1 695 65 65 ILE HG12 H 1.392 0.030 2 696 65 65 ILE HG13 H 1.044 0.030 2 697 65 65 ILE HG2 H 0.732 0.030 1 698 65 65 ILE C C 173.026 0.300 1 699 65 65 ILE CA C 60.186 0.300 1 700 65 65 ILE CB C 43.421 0.300 1 701 65 65 ILE CD1 C 15.431 0.300 1 702 65 65 ILE CG1 C 28.564 0.300 1 703 65 65 ILE CG2 C 19.475 0.300 1 704 65 65 ILE N N 123.227 0.300 1 705 66 66 LEU H H 8.522 0.030 1 706 66 66 LEU HA H 4.297 0.030 1 707 66 66 LEU HB2 H -1.016 0.030 2 708 66 66 LEU HB3 H 0.771 0.030 2 709 66 66 LEU HD1 H 0.235 0.030 1 710 66 66 LEU HD2 H 0.321 0.030 1 711 66 66 LEU HG H 0.836 0.030 1 712 66 66 LEU C C 174.539 0.300 1 713 66 66 LEU CA C 53.197 0.300 1 714 66 66 LEU CB C 42.404 0.300 1 715 66 66 LEU CD1 C 23.942 0.300 2 716 66 66 LEU CD2 C 27.045 0.300 2 717 66 66 LEU CG C 27.286 0.300 1 718 66 66 LEU N N 129.685 0.300 1 719 67 67 ILE H H 9.060 0.030 1 720 67 67 ILE HA H 4.733 0.030 1 721 67 67 ILE HB H 1.567 0.030 1 722 67 67 ILE HD1 H 0.715 0.030 1 723 67 67 ILE HG12 H 1.331 0.030 2 724 67 67 ILE HG13 H 0.915 0.030 2 725 67 67 ILE HG2 H 0.653 0.030 1 726 67 67 ILE C C 175.650 0.300 1 727 67 67 ILE CA C 60.084 0.300 1 728 67 67 ILE CB C 40.497 0.300 1 729 67 67 ILE CD1 C 18.203 0.300 1 730 67 67 ILE CG1 C 28.943 0.300 1 731 67 67 ILE CG2 C 15.129 0.300 1 732 67 67 ILE N N 126.501 0.300 1 733 68 68 ILE H H 8.963 0.030 1 734 68 68 ILE HA H 4.248 0.030 1 735 68 68 ILE HB H 1.557 0.030 1 736 68 68 ILE HD1 H 0.439 0.030 1 737 68 68 ILE HG12 H 1.222 0.030 2 738 68 68 ILE HG13 H 0.655 0.030 2 739 68 68 ILE HG2 H 0.520 0.030 1 740 68 68 ILE C C 175.436 0.300 1 741 68 68 ILE CA C 60.379 0.300 1 742 68 68 ILE CB C 39.942 0.300 1 743 68 68 ILE CD1 C 13.909 0.300 1 744 68 68 ILE CG1 C 26.696 0.300 1 745 68 68 ILE CG2 C 16.969 0.300 1 746 68 68 ILE N N 127.035 0.300 1 747 69 69 GLU H H 8.627 0.030 1 748 69 69 GLU HA H 4.238 0.030 1 749 69 69 GLU HB2 H 1.936 0.030 2 750 69 69 GLU HB3 H 1.823 0.030 2 751 69 69 GLU HG2 H 2.220 0.030 2 752 69 69 GLU HG3 H 2.092 0.030 2 753 69 69 GLU C C 176.649 0.300 1 754 69 69 GLU CA C 56.435 0.300 1 755 69 69 GLU CB C 29.708 0.300 1 756 69 69 GLU CG C 36.053 0.300 1 757 69 69 GLU N N 126.339 0.300 1 758 70 70 GLY H H 7.973 0.030 1 759 70 70 GLY HA2 H 3.375 0.030 2 760 70 70 GLY HA3 H 3.623 0.030 2 761 70 70 GLY C C 174.048 0.300 1 762 70 70 GLY CA C 46.994 0.300 1 763 70 70 GLY N N 111.588 0.300 1 764 71 71 ALA H H 8.643 0.030 1 765 71 71 ALA HA H 4.149 0.030 1 766 71 71 ALA HB H 1.266 0.030 1 767 71 71 ALA C C 177.645 0.300 1 768 71 71 ALA CA C 53.294 0.300 1 769 71 71 ALA CB C 18.172 0.300 1 770 71 71 ALA N N 122.748 0.300 1 771 72 72 THR H H 9.629 0.030 1 772 72 72 THR HA H 4.893 0.030 1 773 72 72 THR HB H 4.524 0.030 1 774 72 72 THR HG2 H 1.256 0.030 1 775 72 72 THR C C 175.987 0.300 1 776 72 72 THR CA C 59.357 0.300 1 777 72 72 THR CB C 73.102 0.300 1 778 72 72 THR CG2 C 21.257 0.300 1 779 72 72 THR N N 114.417 0.300 1 780 73 73 LYS H H 8.990 0.030 1 781 73 73 LYS HA H 3.883 0.030 1 782 73 73 LYS HB2 H 1.872 0.030 1 783 73 73 LYS HB3 H 1.872 0.030 1 784 73 73 LYS HD2 H 1.740 0.030 1 785 73 73 LYS HD3 H 1.740 0.030 1 786 73 73 LYS HE2 H 3.079 0.030 2 787 73 73 LYS HE3 H 3.007 0.030 2 788 73 73 LYS HG2 H 1.457 0.030 2 789 73 73 LYS HG3 H 1.590 0.030 2 790 73 73 LYS C C 178.906 0.300 1 791 73 73 LYS CA C 59.831 0.300 1 792 73 73 LYS CB C 31.470 0.300 1 793 73 73 LYS CD C 28.862 0.300 1 794 73 73 LYS CE C 41.975 0.300 1 795 73 73 LYS CG C 25.480 0.300 1 796 73 73 LYS N N 121.211 0.300 1 797 74 74 ALA H H 7.894 0.030 1 798 74 74 ALA HA H 4.282 0.030 1 799 74 74 ALA HB H 1.373 0.030 1 800 74 74 ALA C C 178.116 0.300 1 801 74 74 ALA CA C 53.602 0.300 1 802 74 74 ALA CB C 18.345 0.300 1 803 74 74 ALA N N 119.821 0.300 1 804 75 75 ASP H H 8.070 0.030 1 805 75 75 ASP HA H 4.519 0.030 1 806 75 75 ASP HB2 H 2.892 0.030 2 807 75 75 ASP HB3 H 2.789 0.030 2 808 75 75 ASP C C 176.552 0.300 1 809 75 75 ASP CA C 55.148 0.300 1 810 75 75 ASP CB C 41.660 0.300 1 811 75 75 ASP N N 115.807 0.300 1 812 76 76 ALA H H 7.483 0.030 1 813 76 76 ALA HA H 4.326 0.030 1 814 76 76 ALA HB H 1.633 0.030 1 815 76 76 ALA C C 176.160 0.300 1 816 76 76 ALA CA C 53.970 0.300 1 817 76 76 ALA CB C 18.804 0.300 1 818 76 76 ALA N N 124.472 0.300 1 819 77 77 ALA H H 8.289 0.030 1 820 77 77 ALA HA H 4.533 0.030 1 821 77 77 ALA HB H 1.077 0.030 1 822 77 77 ALA C C 174.502 0.300 1 823 77 77 ALA CA C 51.669 0.300 1 824 77 77 ALA CB C 21.854 0.300 1 825 77 77 ALA N N 125.627 0.300 1 826 78 78 GLU H H 7.900 0.030 1 827 78 78 GLU HA H 4.980 0.030 1 828 78 78 GLU HB2 H 2.123 0.030 2 829 78 78 GLU HB3 H 1.866 0.030 2 830 78 78 GLU HG2 H 2.107 0.030 2 831 78 78 GLU HG3 H 1.941 0.030 2 832 78 78 GLU C C 175.727 0.300 1 833 78 78 GLU CA C 55.635 0.300 1 834 78 78 GLU CB C 31.070 0.300 1 835 78 78 GLU CG C 37.035 0.300 1 836 78 78 GLU N N 118.632 0.300 1 837 79 79 TYR H H 9.702 0.030 1 838 79 79 TYR HA H 5.598 0.030 1 839 79 79 TYR HB2 H 2.977 0.030 2 840 79 79 TYR HB3 H 2.755 0.030 2 841 79 79 TYR HD1 H 6.988 0.030 1 842 79 79 TYR HD2 H 6.988 0.030 1 843 79 79 TYR HE1 H 6.695 0.030 1 844 79 79 TYR HE2 H 6.695 0.030 1 845 79 79 TYR C C 174.596 0.300 1 846 79 79 TYR CA C 57.429 0.300 1 847 79 79 TYR CB C 41.702 0.300 1 848 79 79 TYR CD1 C 132.897 0.300 1 849 79 79 TYR CD2 C 132.897 0.300 1 850 79 79 TYR CE1 C 117.269 0.300 1 851 79 79 TYR CE2 C 117.269 0.300 1 852 79 79 TYR N N 130.403 0.300 1 853 80 80 SER H H 9.179 0.030 1 854 80 80 SER HA H 5.618 0.030 1 855 80 80 SER HB2 H 3.761 0.030 1 856 80 80 SER HB3 H 3.761 0.030 1 857 80 80 SER C C 172.173 0.300 1 858 80 80 SER CA C 56.153 0.300 1 859 80 80 SER CB C 66.813 0.300 1 860 80 80 SER N N 113.240 0.300 1 861 81 81 VAL H H 8.663 0.030 1 862 81 81 VAL HA H 5.232 0.030 1 863 81 81 VAL HB H 0.880 0.030 1 864 81 81 VAL HG1 H -0.005 0.030 1 865 81 81 VAL HG2 H -0.104 0.030 1 866 81 81 VAL C C 174.824 0.300 1 867 81 81 VAL CA C 58.071 0.300 1 868 81 81 VAL CB C 35.013 0.300 1 869 81 81 VAL CG1 C 19.435 0.300 2 870 81 81 VAL CG2 C 19.559 0.300 2 871 81 81 VAL N N 115.924 0.300 1 872 82 82 MET H H 8.786 0.030 1 873 82 82 MET HA H 4.977 0.030 1 874 82 82 MET HB2 H 1.917 0.030 2 875 82 82 MET HB3 H 2.095 0.030 2 876 82 82 MET HE H 1.836 0.030 1 877 82 82 MET HG2 H 2.432 0.030 1 878 82 82 MET HG3 H 2.432 0.030 1 879 82 82 MET C C 175.489 0.300 1 880 82 82 MET CA C 54.969 0.300 1 881 82 82 MET CB C 37.540 0.300 1 882 82 82 MET CE C 17.020 0.300 1 883 82 82 MET CG C 32.181 0.300 1 884 82 82 MET N N 121.682 0.300 1 885 83 83 THR H H 8.526 0.030 1 886 83 83 THR HA H 4.792 0.030 1 887 83 83 THR HB H 4.342 0.030 1 888 83 83 THR HG2 H 0.779 0.030 1 889 83 83 THR C C 175.425 0.300 1 890 83 83 THR CA C 59.445 0.300 1 891 83 83 THR CB C 70.562 0.300 1 892 83 83 THR CG2 C 22.421 0.300 1 893 83 83 THR N N 117.120 0.300 1 894 84 84 THR H H 8.919 0.030 1 895 84 84 THR HA H 4.161 0.030 1 896 84 84 THR HB H 4.444 0.030 1 897 84 84 THR HG2 H 1.417 0.030 1 898 84 84 THR C C 175.996 0.300 1 899 84 84 THR CA C 64.221 0.300 1 900 84 84 THR CB C 69.227 0.300 1 901 84 84 THR CG2 C 23.309 0.300 1 902 84 84 THR N N 110.196 0.300 1 903 85 85 GLY H H 8.130 0.030 1 904 85 85 GLY HA2 H 4.484 0.030 2 905 85 85 GLY HA3 H 3.446 0.030 2 906 85 85 GLY C C 173.959 0.300 1 907 85 85 GLY CA C 45.072 0.300 1 908 85 85 GLY N N 108.080 0.300 1 909 86 86 GLY H H 7.463 0.030 1 910 86 86 GLY HA2 H 4.187 0.030 2 911 86 86 GLY HA3 H 4.099 0.030 2 912 86 86 GLY C C 170.570 0.300 1 913 86 86 GLY CA C 45.777 0.300 1 914 86 86 GLY N N 108.785 0.300 1 915 87 87 GLN H H 8.170 0.030 1 916 87 87 GLN HA H 5.274 0.030 1 917 87 87 GLN HB2 H 2.201 0.030 2 918 87 87 GLN HB3 H 2.074 0.030 2 919 87 87 GLN HE21 H 7.330 0.030 2 920 87 87 GLN HE22 H 6.661 0.030 2 921 87 87 GLN HG2 H 2.241 0.030 1 922 87 87 GLN HG3 H 2.241 0.030 1 923 87 87 GLN C C 174.195 0.300 1 924 87 87 GLN CA C 54.352 0.300 1 925 87 87 GLN CB C 32.477 0.300 1 926 87 87 GLN CG C 32.748 0.300 1 927 87 87 GLN N N 115.136 0.300 1 928 87 87 GLN NE2 N 111.060 0.300 1 929 88 88 SER H H 8.281 0.030 1 930 88 88 SER HA H 4.777 0.030 1 931 88 88 SER HB2 H 3.288 0.030 2 932 88 88 SER HB3 H 3.855 0.030 2 933 88 88 SER C C 172.582 0.300 1 934 88 88 SER CA C 57.395 0.300 1 935 88 88 SER CB C 65.665 0.300 1 936 88 88 SER N N 114.668 0.300 1 937 89 89 SER H H 8.320 0.030 1 938 89 89 SER HA H 5.703 0.030 1 939 89 89 SER HB2 H 3.731 0.030 2 940 89 89 SER HB3 H 3.690 0.030 2 941 89 89 SER C C 172.253 0.300 1 942 89 89 SER CA C 57.455 0.300 1 943 89 89 SER CB C 66.716 0.300 1 944 89 89 SER N N 120.095 0.300 1 945 90 90 ALA H H 9.472 0.030 1 946 90 90 ALA HA H 4.651 0.030 1 947 90 90 ALA HB H 1.274 0.030 1 948 90 90 ALA C C 174.864 0.300 1 949 90 90 ALA CA C 51.942 0.300 1 950 90 90 ALA CB C 23.856 0.300 1 951 90 90 ALA N N 123.823 0.300 1 952 91 91 LYS H H 9.070 0.030 1 953 91 91 LYS HA H 4.968 0.030 1 954 91 91 LYS HB2 H 1.698 0.030 1 955 91 91 LYS HB3 H 1.698 0.030 1 956 91 91 LYS HD2 H 1.639 0.030 1 957 91 91 LYS HD3 H 1.639 0.030 1 958 91 91 LYS HE2 H 2.971 0.030 1 959 91 91 LYS HE3 H 2.971 0.030 1 960 91 91 LYS HG2 H 1.452 0.030 2 961 91 91 LYS HG3 H 1.281 0.030 2 962 91 91 LYS C C 176.080 0.300 1 963 91 91 LYS CA C 55.654 0.300 1 964 91 91 LYS CB C 34.162 0.300 1 965 91 91 LYS CD C 28.959 0.300 1 966 91 91 LYS CE C 41.834 0.300 1 967 91 91 LYS CG C 25.276 0.300 1 968 91 91 LYS N N 119.273 0.300 1 969 92 92 LEU H H 8.977 0.030 1 970 92 92 LEU HA H 5.432 0.030 1 971 92 92 LEU HB2 H 2.448 0.030 2 972 92 92 LEU HB3 H 1.321 0.030 2 973 92 92 LEU HD1 H 0.728 0.030 1 974 92 92 LEU HD2 H 0.797 0.030 1 975 92 92 LEU HG H 1.315 0.030 1 976 92 92 LEU C C 176.452 0.300 1 977 92 92 LEU CA C 53.425 0.300 1 978 92 92 LEU CB C 45.178 0.300 1 979 92 92 LEU CD1 C 26.287 0.300 2 980 92 92 LEU CD2 C 25.005 0.300 2 981 92 92 LEU CG C 28.236 0.300 1 982 92 92 LEU N N 126.500 0.300 1 983 93 93 SER H H 8.899 0.030 1 984 93 93 SER HA H 4.827 0.030 1 985 93 93 SER HB2 H 3.823 0.030 1 986 93 93 SER HB3 H 3.823 0.030 1 987 93 93 SER C C 172.442 0.300 1 988 93 93 SER CA C 57.351 0.300 1 989 93 93 SER CB C 64.367 0.300 1 990 93 93 SER N N 124.147 0.300 1 991 94 94 VAL H H 8.244 0.030 1 992 94 94 VAL HA H 4.777 0.030 1 993 94 94 VAL HB H 1.722 0.030 1 994 94 94 VAL HG1 H 0.534 0.030 1 995 94 94 VAL HG2 H 0.670 0.030 1 996 94 94 VAL C C 174.070 0.300 1 997 94 94 VAL CA C 60.884 0.300 1 998 94 94 VAL CB C 34.793 0.300 1 999 94 94 VAL CG1 C 21.556 0.300 2 1000 94 94 VAL CG2 C 20.127 0.300 2 1001 94 94 VAL N N 123.040 0.300 1 1002 95 95 ASP H H 8.502 0.030 1 1003 95 95 ASP HA H 4.938 0.030 1 1004 95 95 ASP HB2 H 2.738 0.030 2 1005 95 95 ASP HB3 H 2.288 0.030 2 1006 95 95 ASP C C 175.682 0.300 1 1007 95 95 ASP CA C 52.699 0.300 1 1008 95 95 ASP CB C 44.078 0.300 1 1009 95 95 ASP N N 126.781 0.300 1 1010 96 96 LEU H H 8.701 0.030 1 1011 96 96 LEU HA H 4.553 0.030 1 1012 96 96 LEU HB2 H 1.661 0.030 1 1013 96 96 LEU HB3 H 1.661 0.030 1 1014 96 96 LEU HD1 H 1.002 0.030 1 1015 96 96 LEU HD2 H 0.968 0.030 1 1016 96 96 LEU HG H 1.718 0.030 1 1017 96 96 LEU C C 177.469 0.300 1 1018 96 96 LEU CA C 55.259 0.300 1 1019 96 96 LEU CB C 42.949 0.300 1 1020 96 96 LEU CD1 C 24.946 0.300 2 1021 96 96 LEU CD2 C 24.214 0.300 2 1022 96 96 LEU CG C 27.469 0.300 1 1023 96 96 LEU N N 122.008 0.300 1 1024 97 97 LYS H H 8.694 0.030 1 1025 97 97 LYS HA H 4.143 0.030 1 1026 97 97 LYS HB2 H 1.545 0.030 2 1027 97 97 LYS HB3 H 1.716 0.030 2 1028 97 97 LYS HD2 H 1.425 0.030 1 1029 97 97 LYS HD3 H 1.425 0.030 1 1030 97 97 LYS HE2 H 2.707 0.030 1 1031 97 97 LYS HE3 H 2.707 0.030 1 1032 97 97 LYS HG2 H 1.165 0.030 1 1033 97 97 LYS HG3 H 1.165 0.030 1 1034 97 97 LYS C C 176.383 0.300 1 1035 97 97 LYS CA C 56.793 0.300 1 1036 97 97 LYS CB C 33.026 0.300 1 1037 97 97 LYS CD C 28.947 0.300 1 1038 97 97 LYS CE C 41.828 0.300 1 1039 97 97 LYS CG C 24.909 0.300 1 1040 97 97 LYS N N 123.447 0.300 1 1041 98 98 SER H H 8.256 0.030 1 1042 98 98 SER HA H 4.451 0.030 1 1043 98 98 SER HB2 H 3.822 0.030 1 1044 98 98 SER HB3 H 3.822 0.030 1 1045 98 98 SER C C 174.399 0.300 1 1046 98 98 SER CA C 58.092 0.300 1 1047 98 98 SER CB C 64.371 0.300 1 1048 98 98 SER N N 117.680 0.300 1 1049 99 99 GLY H H 8.191 0.030 1 1050 99 99 GLY HA2 H 4.056 0.030 1 1051 99 99 GLY HA3 H 4.056 0.030 1 1052 99 99 GLY C C 171.665 0.300 1 1053 99 99 GLY CA C 44.574 0.300 1 1054 99 99 GLY N N 110.656 0.300 1 1055 100 100 PRO HA H 4.464 0.030 1 1056 100 100 PRO HB2 H 2.293 0.030 2 1057 100 100 PRO HB3 H 1.972 0.030 2 1058 100 100 PRO HD2 H 3.595 0.030 1 1059 100 100 PRO HD3 H 3.595 0.030 1 1060 100 100 PRO HG2 H 2.012 0.030 1 1061 100 100 PRO HG3 H 2.012 0.030 1 1062 100 100 PRO C C 176.230 0.300 1 1063 100 100 PRO CA C 63.217 0.300 1 1064 100 100 PRO CB C 32.188 0.300 1 1065 100 100 PRO CD C 49.721 0.300 1 1066 100 100 PRO CG C 27.083 0.300 1 1067 101 101 SER H H 8.214 0.030 1 1068 101 101 SER C C 174.305 0.300 1 1069 101 101 SER CA C 61.916 0.300 1 1070 101 101 SER CB C 69.615 0.300 1 1071 101 101 SER N N 118.428 0.300 1 1072 102 102 SER HA H 4.468 0.030 1 1073 102 102 SER HB2 H 3.891 0.030 1 1074 102 102 SER HB3 H 3.891 0.030 1 1075 102 102 SER C C 173.908 0.300 1 1076 102 102 SER CA C 58.354 0.300 1 1077 102 102 SER CB C 63.972 0.300 1 1078 103 103 GLY H H 8.043 0.030 1 1079 103 103 GLY HA2 H 3.773 0.030 1 1080 103 103 GLY HA3 H 3.773 0.030 1 1081 103 103 GLY C C 179.045 0.300 1 1082 103 103 GLY CA C 46.221 0.300 1 1083 103 103 GLY N N 116.878 0.300 1 stop_ save_