data_11236 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the fourth Ig-like domain from myosin light chain kinase, smooth muscle ; _BMRB_accession_number 11236 _BMRB_flat_file_name bmr11236.str _Entry_type original _Submission_date 2010-07-23 _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 Yoshida M. . . 4 Hayahsi F. . . 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" 517 "13C chemical shifts" 400 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-03 original author . stop_ _Original_release_date 2011-08-03 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the fourth Ig-like domain from myosin light chain kinase, smooth muscle ; _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 Yoshida M. . . 4 Hayashi F. . . 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 light chain kinase, smooth muscle' _Enzyme_commission_number E.C.2.7.11.18 loop_ _Mol_system_component_name _Mol_label 'Ig 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 'Ig domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; GSSGSSGMEVAPSFSSVLKD CAVIEGQDFVLQCSVRGTPV PRITWLLNGQPIQYARSTCE AGVAELHIQDALPEDHGTYT CLAENALGQVSCSAWVTVH ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 MET 9 GLU 10 VAL 11 ALA 12 PRO 13 SER 14 PHE 15 SER 16 SER 17 VAL 18 LEU 19 LYS 20 ASP 21 CYS 22 ALA 23 VAL 24 ILE 25 GLU 26 GLY 27 GLN 28 ASP 29 PHE 30 VAL 31 LEU 32 GLN 33 CYS 34 SER 35 VAL 36 ARG 37 GLY 38 THR 39 PRO 40 VAL 41 PRO 42 ARG 43 ILE 44 THR 45 TRP 46 LEU 47 LEU 48 ASN 49 GLY 50 GLN 51 PRO 52 ILE 53 GLN 54 TYR 55 ALA 56 ARG 57 SER 58 THR 59 CYS 60 GLU 61 ALA 62 GLY 63 VAL 64 ALA 65 GLU 66 LEU 67 HIS 68 ILE 69 GLN 70 ASP 71 ALA 72 LEU 73 PRO 74 GLU 75 ASP 76 HIS 77 GLY 78 THR 79 TYR 80 THR 81 CYS 82 LEU 83 ALA 84 GLU 85 ASN 86 ALA 87 LEU 88 GLY 89 GLN 90 VAL 91 SER 92 CYS 93 SER 94 ALA 95 TRP 96 VAL 97 THR 98 VAL 99 HIS 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 2YR3 "Solution Structure Of The Fourth Ig-Like Domain From Myosin Light Chain Kinase, Smooth Muscle" 100.00 99 100.00 100.00 1.25e-65 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 P061030-13 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.13mM 13C, 15N-labeled {protein;} 20mM d-Tris-HCl (pH {7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 90% H2O, 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.13 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_Delta _Saveframe_category software _Name Delta _Version 4.3 loop_ _Vendor _Address _Electronic_address JEOL . . 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 0.9820 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 JEOL _Model ECA _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 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 $Delta $NMRPipe $NMRVIEW $Kujira $CYANA stop_ loop_ _Experiment_label '3D 13C-separated NOESY' '3D 15N-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'Ig 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 6 6 SER HA H 4.387 0.030 1 2 6 6 SER HB2 H 3.805 0.030 1 3 6 6 SER HB3 H 3.805 0.030 1 4 6 6 SER C C 172.395 0.300 1 5 6 6 SER CA C 56.057 0.300 1 6 6 6 SER CB C 61.170 0.300 1 7 7 7 GLY H H 8.348 0.030 1 8 7 7 GLY HA2 H 3.872 0.030 1 9 7 7 GLY HA3 H 3.872 0.030 1 10 7 7 GLY C C 171.256 0.300 1 11 7 7 GLY CA C 42.686 0.300 1 12 7 7 GLY N N 110.787 0.300 1 13 8 8 MET H H 7.968 0.030 1 14 8 8 MET HA H 4.315 0.030 1 15 8 8 MET HB2 H 1.960 0.030 2 16 8 8 MET HB3 H 1.845 0.030 2 17 8 8 MET HE H 1.981 0.030 1 18 8 8 MET HG2 H 2.445 0.030 2 19 8 8 MET HG3 H 2.379 0.030 2 20 8 8 MET C C 173.009 0.300 1 21 8 8 MET CA C 52.726 0.300 1 22 8 8 MET CB C 30.275 0.300 1 23 8 8 MET CE C 14.179 0.300 1 24 8 8 MET CG C 29.266 0.300 1 25 8 8 MET N N 119.383 0.300 1 26 9 9 GLU H H 8.129 0.030 1 27 9 9 GLU HA H 4.018 0.030 1 28 9 9 GLU HB2 H 1.778 0.030 2 29 9 9 GLU HB3 H 1.960 0.030 2 30 9 9 GLU HG2 H 2.176 0.030 2 31 9 9 GLU HG3 H 1.989 0.030 2 32 9 9 GLU C C 173.458 0.300 1 33 9 9 GLU CA C 54.575 0.300 1 34 9 9 GLU CB C 27.635 0.300 1 35 9 9 GLU CG C 34.591 0.300 1 36 9 9 GLU N N 121.361 0.300 1 37 10 10 VAL H H 9.426 0.030 1 38 10 10 VAL HA H 4.185 0.030 1 39 10 10 VAL HB H 1.871 0.030 1 40 10 10 VAL HG1 H 0.850 0.030 1 41 10 10 VAL HG2 H 0.842 0.030 1 42 10 10 VAL C C 171.486 0.300 1 43 10 10 VAL CA C 58.566 0.300 1 44 10 10 VAL CB C 32.947 0.300 1 45 10 10 VAL CG1 C 18.011 0.300 2 46 10 10 VAL CG2 C 18.140 0.300 2 47 10 10 VAL N N 121.257 0.300 1 48 11 11 ALA H H 8.477 0.030 1 49 11 11 ALA HA H 4.286 0.030 1 50 11 11 ALA HB H 1.112 0.030 1 51 11 11 ALA C C 170.417 0.300 1 52 11 11 ALA CA C 48.302 0.300 1 53 11 11 ALA CB C 13.936 0.300 1 54 11 11 ALA N N 129.203 0.300 1 55 12 12 PRO HA H 4.860 0.030 1 56 12 12 PRO HB2 H 1.561 0.030 2 57 12 12 PRO HB3 H 1.284 0.030 2 58 12 12 PRO HD2 H 2.788 0.030 2 59 12 12 PRO HD3 H 3.719 0.030 2 60 12 12 PRO HG2 H 1.643 0.030 2 61 12 12 PRO HG3 H 1.302 0.030 2 62 12 12 PRO C C 171.785 0.300 1 63 12 12 PRO CA C 59.042 0.300 1 64 12 12 PRO CB C 29.328 0.300 1 65 12 12 PRO CD C 47.276 0.300 1 66 12 12 PRO CG C 25.456 0.300 1 67 13 13 SER H H 7.713 0.030 1 68 13 13 SER HA H 4.144 0.030 1 69 13 13 SER HB2 H 3.677 0.030 2 70 13 13 SER HB3 H 3.589 0.030 2 71 13 13 SER C C 169.583 0.300 1 72 13 13 SER CA C 54.672 0.300 1 73 13 13 SER CB C 62.575 0.300 1 74 13 13 SER N N 109.444 0.300 1 75 14 14 PHE H H 8.775 0.030 1 76 14 14 PHE HA H 5.249 0.030 1 77 14 14 PHE HB2 H 2.988 0.030 2 78 14 14 PHE HB3 H 2.590 0.030 2 79 14 14 PHE HD1 H 7.172 0.030 1 80 14 14 PHE HD2 H 7.172 0.030 1 81 14 14 PHE HE1 H 6.935 0.030 1 82 14 14 PHE HE2 H 6.935 0.030 1 83 14 14 PHE HZ H 7.013 0.030 1 84 14 14 PHE C C 174.364 0.300 1 85 14 14 PHE CA C 55.251 0.300 1 86 14 14 PHE CB C 37.668 0.300 1 87 14 14 PHE CD1 C 129.235 0.300 1 88 14 14 PHE CD2 C 129.235 0.300 1 89 14 14 PHE CE1 C 129.231 0.300 1 90 14 14 PHE CE2 C 129.231 0.300 1 91 14 14 PHE CZ C 127.397 0.300 1 92 14 14 PHE N N 117.358 0.300 1 93 15 15 SER H H 8.573 0.030 1 94 15 15 SER HA H 4.417 0.030 1 95 15 15 SER HB2 H 3.823 0.030 2 96 15 15 SER HB3 H 3.546 0.030 2 97 15 15 SER C C 172.562 0.300 1 98 15 15 SER CA C 56.114 0.300 1 99 15 15 SER CB C 60.661 0.300 1 100 15 15 SER N N 119.261 0.300 1 101 16 16 SER H H 7.777 0.030 1 102 16 16 SER HA H 4.705 0.030 1 103 16 16 SER HB2 H 3.835 0.030 1 104 16 16 SER HB3 H 3.835 0.030 1 105 16 16 SER C C 171.336 0.300 1 106 16 16 SER CA C 55.601 0.300 1 107 16 16 SER CB C 62.114 0.300 1 108 16 16 SER N N 116.310 0.300 1 109 17 17 VAL H H 8.097 0.030 1 110 17 17 VAL HA H 4.455 0.030 1 111 17 17 VAL HB H 2.264 0.030 1 112 17 17 VAL HG1 H 0.829 0.030 1 113 17 17 VAL HG2 H 0.780 0.030 1 114 17 17 VAL C C 173.345 0.300 1 115 17 17 VAL CA C 57.488 0.300 1 116 17 17 VAL CB C 31.597 0.300 1 117 17 17 VAL CG1 C 14.757 0.300 2 118 17 17 VAL CG2 C 18.584 0.300 2 119 17 17 VAL N N 114.485 0.300 1 120 18 18 LEU H H 6.479 0.030 1 121 18 18 LEU HA H 4.212 0.030 1 122 18 18 LEU HB2 H 1.335 0.030 2 123 18 18 LEU HB3 H 1.281 0.030 2 124 18 18 LEU HD1 H 0.848 0.030 1 125 18 18 LEU HD2 H 0.958 0.030 1 126 18 18 LEU HG H 1.560 0.030 1 127 18 18 LEU C C 173.617 0.300 1 128 18 18 LEU CA C 52.488 0.300 1 129 18 18 LEU CB C 42.253 0.300 1 130 18 18 LEU CD1 C 23.653 0.300 2 131 18 18 LEU CD2 C 21.210 0.300 2 132 18 18 LEU CG C 24.210 0.300 1 133 18 18 LEU N N 118.942 0.300 1 134 19 19 LYS H H 8.092 0.030 1 135 19 19 LYS HA H 4.656 0.030 1 136 19 19 LYS HB2 H 1.674 0.030 2 137 19 19 LYS HB3 H 1.859 0.030 2 138 19 19 LYS HD2 H 1.698 0.030 1 139 19 19 LYS HD3 H 1.698 0.030 1 140 19 19 LYS HE2 H 3.021 0.030 1 141 19 19 LYS HE3 H 3.021 0.030 1 142 19 19 LYS HG2 H 1.494 0.030 1 143 19 19 LYS HG3 H 1.494 0.030 1 144 19 19 LYS CA C 51.810 0.300 1 145 19 19 LYS CB C 32.436 0.300 1 146 19 19 LYS CD C 26.479 0.300 1 147 19 19 LYS CE C 39.706 0.300 1 148 19 19 LYS CG C 21.954 0.300 1 149 19 19 LYS N N 120.110 0.300 1 150 20 20 ASP H H 8.279 0.030 1 151 20 20 ASP HA H 4.619 0.030 1 152 20 20 ASP HB2 H 2.512 0.030 2 153 20 20 ASP HB3 H 2.862 0.030 2 154 20 20 ASP C C 173.983 0.300 1 155 20 20 ASP CA C 52.638 0.300 1 156 20 20 ASP CB C 38.215 0.300 1 157 21 21 CYS H H 8.173 0.030 1 158 21 21 CYS HA H 4.757 0.030 1 159 21 21 CYS HB2 H 2.648 0.030 2 160 21 21 CYS HB3 H 2.742 0.030 2 161 21 21 CYS C C 168.561 0.300 1 162 21 21 CYS CA C 54.237 0.300 1 163 21 21 CYS CB C 28.339 0.300 1 164 21 21 CYS N N 115.168 0.300 1 165 22 22 ALA H H 8.159 0.030 1 166 22 22 ALA HA H 5.145 0.030 1 167 22 22 ALA HB H 1.089 0.030 1 168 22 22 ALA C C 173.656 0.300 1 169 22 22 ALA CA C 47.744 0.300 1 170 22 22 ALA CB C 18.478 0.300 1 171 22 22 ALA N N 124.918 0.300 1 172 23 23 VAL H H 8.684 0.030 1 173 23 23 VAL HA H 4.340 0.030 1 174 23 23 VAL HB H 1.665 0.030 1 175 23 23 VAL HG1 H 0.211 0.030 1 176 23 23 VAL HG2 H 0.247 0.030 1 177 23 23 VAL C C 171.181 0.300 1 178 23 23 VAL CA C 56.520 0.300 1 179 23 23 VAL CB C 32.431 0.300 1 180 23 23 VAL CG1 C 16.903 0.300 2 181 23 23 VAL CG2 C 17.917 0.300 2 182 23 23 VAL N N 119.604 0.300 1 183 24 24 ILE H H 7.978 0.030 1 184 24 24 ILE HA H 4.365 0.030 1 185 24 24 ILE HB H 1.554 0.030 1 186 24 24 ILE HD1 H 0.718 0.030 1 187 24 24 ILE HG12 H 1.366 0.030 2 188 24 24 ILE HG13 H 1.040 0.030 2 189 24 24 ILE HG2 H 0.898 0.030 1 190 24 24 ILE C C 172.924 0.300 1 191 24 24 ILE CA C 56.821 0.300 1 192 24 24 ILE CB C 36.421 0.300 1 193 24 24 ILE CD1 C 9.923 0.300 1 194 24 24 ILE CG1 C 24.970 0.300 1 195 24 24 ILE CG2 C 14.693 0.300 1 196 24 24 ILE N N 122.816 0.300 1 197 25 25 GLU H H 8.418 0.030 1 198 25 25 GLU HA H 3.626 0.030 1 199 25 25 GLU HB2 H 1.796 0.030 1 200 25 25 GLU HB3 H 1.796 0.030 1 201 25 25 GLU HG2 H 2.324 0.030 2 202 25 25 GLU HG3 H 2.041 0.030 2 203 25 25 GLU C C 174.893 0.300 1 204 25 25 GLU CA C 55.645 0.300 1 205 25 25 GLU CB C 27.078 0.300 1 206 25 25 GLU CG C 33.922 0.300 1 207 25 25 GLU N N 125.655 0.300 1 208 26 26 GLY H H 10.118 0.030 1 209 26 26 GLY HA2 H 3.839 0.030 2 210 26 26 GLY HA3 H 4.226 0.030 2 211 26 26 GLY C C 172.156 0.300 1 212 26 26 GLY CA C 42.056 0.300 1 213 26 26 GLY N N 116.164 0.300 1 214 27 27 GLN H H 8.129 0.030 1 215 27 27 GLN HA H 4.501 0.030 1 216 27 27 GLN HB2 H 2.230 0.030 2 217 27 27 GLN HB3 H 2.155 0.030 2 218 27 27 GLN HE21 H 7.616 0.030 2 219 27 27 GLN HE22 H 6.839 0.030 2 220 27 27 GLN HG2 H 2.423 0.030 2 221 27 27 GLN HG3 H 2.329 0.030 2 222 27 27 GLN C C 171.914 0.300 1 223 27 27 GLN CA C 52.662 0.300 1 224 27 27 GLN CB C 27.715 0.300 1 225 27 27 GLN CG C 31.824 0.300 1 226 27 27 GLN N N 120.280 0.300 1 227 27 27 GLN NE2 N 112.573 0.300 1 228 28 28 ASP H H 8.196 0.030 1 229 28 28 ASP HA H 5.226 0.030 1 230 28 28 ASP HB2 H 2.729 0.030 2 231 28 28 ASP HB3 H 2.557 0.030 2 232 28 28 ASP C C 173.967 0.300 1 233 28 28 ASP CA C 50.136 0.300 1 234 28 28 ASP CB C 39.329 0.300 1 235 28 28 ASP N N 120.458 0.300 1 236 29 29 PHE H H 8.944 0.030 1 237 29 29 PHE HA H 4.833 0.030 1 238 29 29 PHE HB2 H 2.855 0.030 1 239 29 29 PHE HB3 H 2.855 0.030 1 240 29 29 PHE HD1 H 6.638 0.030 1 241 29 29 PHE HD2 H 6.638 0.030 1 242 29 29 PHE HE1 H 6.571 0.030 1 243 29 29 PHE HE2 H 6.571 0.030 1 244 29 29 PHE HZ H 6.879 0.030 1 245 29 29 PHE C C 169.346 0.300 1 246 29 29 PHE CA C 54.245 0.300 1 247 29 29 PHE CB C 38.896 0.300 1 248 29 29 PHE CD1 C 129.620 0.300 1 249 29 29 PHE CD2 C 129.620 0.300 1 250 29 29 PHE CE1 C 127.737 0.300 1 251 29 29 PHE CE2 C 127.737 0.300 1 252 29 29 PHE CZ C 127.500 0.300 1 253 29 29 PHE N N 117.073 0.300 1 254 30 30 VAL H H 8.057 0.030 1 255 30 30 VAL HA H 4.714 0.030 1 256 30 30 VAL HB H 1.539 0.030 1 257 30 30 VAL HG1 H 0.386 0.030 1 258 30 30 VAL HG2 H 0.350 0.030 1 259 30 30 VAL C C 172.982 0.300 1 260 30 30 VAL CA C 56.770 0.300 1 261 30 30 VAL CB C 32.399 0.300 1 262 30 30 VAL CG1 C 17.886 0.300 2 263 30 30 VAL CG2 C 18.336 0.300 2 264 30 30 VAL N N 119.144 0.300 1 265 31 31 LEU H H 8.379 0.030 1 266 31 31 LEU HA H 4.553 0.030 1 267 31 31 LEU HB2 H 1.329 0.030 1 268 31 31 LEU HB3 H 1.329 0.030 1 269 31 31 LEU HD1 H 0.290 0.030 1 270 31 31 LEU HD2 H 0.693 0.030 1 271 31 31 LEU HG H 1.288 0.030 1 272 31 31 LEU C C 172.471 0.300 1 273 31 31 LEU CA C 50.620 0.300 1 274 31 31 LEU CB C 41.000 0.300 1 275 31 31 LEU CD1 C 24.037 0.300 2 276 31 31 LEU CD2 C 20.453 0.300 2 277 31 31 LEU CG C 24.037 0.300 1 278 31 31 LEU N N 126.955 0.300 1 279 32 32 GLN H H 8.036 0.030 1 280 32 32 GLN HA H 5.739 0.030 1 281 32 32 GLN HB2 H 1.848 0.030 2 282 32 32 GLN HB3 H 1.769 0.030 2 283 32 32 GLN HE21 H 6.666 0.030 2 284 32 32 GLN HE22 H 7.938 0.030 2 285 32 32 GLN HG2 H 2.019 0.030 2 286 32 32 GLN HG3 H 2.179 0.030 2 287 32 32 GLN C C 171.635 0.300 1 288 32 32 GLN CA C 51.778 0.300 1 289 32 32 GLN CB C 31.773 0.300 1 290 32 32 GLN CG C 32.187 0.300 1 291 32 32 GLN N N 119.371 0.300 1 292 32 32 GLN NE2 N 113.430 0.300 1 293 33 33 CYS H H 9.177 0.030 1 294 33 33 CYS HA H 4.606 0.030 1 295 33 33 CYS HB2 H 2.740 0.030 2 296 33 33 CYS HB3 H 3.145 0.030 2 297 33 33 CYS C C 169.275 0.300 1 298 33 33 CYS CA C 54.162 0.300 1 299 33 33 CYS CB C 27.545 0.300 1 300 33 33 CYS N N 119.312 0.300 1 301 34 34 SER H H 8.374 0.030 1 302 34 34 SER HA H 5.726 0.030 1 303 34 34 SER HB2 H 3.749 0.030 1 304 34 34 SER HB3 H 3.749 0.030 1 305 34 34 SER C C 171.614 0.300 1 306 34 34 SER CA C 55.094 0.300 1 307 34 34 SER CB C 62.689 0.300 1 308 34 34 SER N N 114.575 0.300 1 309 35 35 VAL H H 9.283 0.030 1 310 35 35 VAL HA H 4.838 0.030 1 311 35 35 VAL HB H 1.667 0.030 1 312 35 35 VAL HG1 H 0.526 0.030 1 313 35 35 VAL HG2 H 0.526 0.030 1 314 35 35 VAL C C 171.830 0.300 1 315 35 35 VAL CA C 57.539 0.300 1 316 35 35 VAL CB C 33.530 0.300 1 317 35 35 VAL CG1 C 18.171 0.300 2 318 35 35 VAL CG2 C 18.149 0.300 2 319 35 35 VAL N N 124.054 0.300 1 320 36 36 ARG H H 8.729 0.030 1 321 36 36 ARG HA H 4.596 0.030 1 322 36 36 ARG HB2 H 1.616 0.030 2 323 36 36 ARG HB3 H 1.530 0.030 2 324 36 36 ARG HD2 H 2.948 0.030 2 325 36 36 ARG HD3 H 3.003 0.030 2 326 36 36 ARG HG2 H 1.378 0.030 1 327 36 36 ARG HG3 H 1.378 0.030 1 328 36 36 ARG C C 172.055 0.300 1 329 36 36 ARG CA C 51.218 0.300 1 330 36 36 ARG CB C 30.408 0.300 1 331 36 36 ARG CD C 40.705 0.300 1 332 36 36 ARG CG C 24.442 0.300 1 333 36 36 ARG N N 125.122 0.300 1 334 37 37 GLY H H 7.576 0.030 1 335 37 37 GLY HA2 H 3.757 0.030 2 336 37 37 GLY HA3 H 3.192 0.030 2 337 37 37 GLY C C 168.827 0.300 1 338 37 37 GLY CA C 42.673 0.300 1 339 37 37 GLY N N 106.228 0.300 1 340 38 38 THR H H 7.732 0.030 1 341 38 38 THR HA H 4.196 0.030 1 342 38 38 THR HB H 3.957 0.030 1 343 38 38 THR HG2 H 1.035 0.030 1 344 38 38 THR C C 168.752 0.300 1 345 38 38 THR CA C 57.670 0.300 1 346 38 38 THR CB C 70.239 0.300 1 347 38 38 THR CG2 C 18.867 0.300 1 348 38 38 THR N N 118.758 0.300 1 349 39 39 PRO HA H 4.597 0.030 1 350 39 39 PRO HB2 H 2.465 0.030 2 351 39 39 PRO HB3 H 1.930 0.030 2 352 39 39 PRO HD2 H 3.101 0.030 2 353 39 39 PRO HD3 H 3.585 0.030 2 354 39 39 PRO HG2 H 1.881 0.030 2 355 39 39 PRO HG3 H 1.829 0.030 2 356 39 39 PRO CA C 59.904 0.300 1 357 39 39 PRO CB C 32.399 0.300 1 358 39 39 PRO CD C 47.744 0.300 1 359 39 39 PRO CG C 23.594 0.300 1 360 40 40 VAL H H 8.241 0.030 1 361 40 40 VAL HA H 3.822 0.030 1 362 40 40 VAL HB H 1.884 0.030 1 363 40 40 VAL HG1 H 1.061 0.030 1 364 40 40 VAL HG2 H 0.927 0.030 1 365 40 40 VAL CA C 58.554 0.300 1 366 40 40 VAL CB C 29.556 0.300 1 367 40 40 VAL CG1 C 19.079 0.300 2 368 40 40 VAL CG2 C 17.911 0.300 2 369 40 40 VAL N N 122.259 0.300 1 370 41 41 PRO HA H 4.211 0.030 1 371 41 41 PRO HB2 H 1.491 0.030 2 372 41 41 PRO HB3 H 1.596 0.030 2 373 41 41 PRO HD2 H 3.351 0.030 2 374 41 41 PRO HD3 H 3.560 0.030 2 375 41 41 PRO HG2 H 1.344 0.030 2 376 41 41 PRO HG3 H 1.642 0.030 2 377 41 41 PRO C C 172.915 0.300 1 378 41 41 PRO CA C 59.952 0.300 1 379 41 41 PRO CB C 30.276 0.300 1 380 41 41 PRO CD C 48.449 0.300 1 381 41 41 PRO CG C 24.960 0.300 1 382 42 42 ARG H H 8.779 0.030 1 383 42 42 ARG HA H 4.326 0.030 1 384 42 42 ARG HB2 H 1.726 0.030 1 385 42 42 ARG HB3 H 1.726 0.030 1 386 42 42 ARG HD2 H 3.111 0.030 1 387 42 42 ARG HD3 H 3.111 0.030 1 388 42 42 ARG HG2 H 1.662 0.030 2 389 42 42 ARG HG3 H 1.524 0.030 2 390 42 42 ARG C C 173.734 0.300 1 391 42 42 ARG CA C 53.004 0.300 1 392 42 42 ARG CB C 28.767 0.300 1 393 42 42 ARG CD C 40.855 0.300 1 394 42 42 ARG CG C 24.754 0.300 1 395 42 42 ARG N N 121.634 0.300 1 396 43 43 ILE H H 8.546 0.030 1 397 43 43 ILE HA H 4.955 0.030 1 398 43 43 ILE HB H 1.757 0.030 1 399 43 43 ILE HD1 H 0.446 0.030 1 400 43 43 ILE HG12 H 1.287 0.030 2 401 43 43 ILE HG13 H 1.173 0.030 2 402 43 43 ILE HG2 H 0.298 0.030 1 403 43 43 ILE C C 173.842 0.300 1 404 43 43 ILE CA C 55.587 0.300 1 405 43 43 ILE CB C 35.605 0.300 1 406 43 43 ILE CD1 C 8.298 0.300 1 407 43 43 ILE CG1 C 24.586 0.300 1 408 43 43 ILE CG2 C 15.553 0.300 1 409 43 43 ILE N N 127.495 0.300 1 410 44 44 THR H H 9.018 0.030 1 411 44 44 THR HA H 4.431 0.030 1 412 44 44 THR HB H 3.782 0.030 1 413 44 44 THR HG2 H 1.095 0.030 1 414 44 44 THR C C 169.004 0.300 1 415 44 44 THR CA C 59.477 0.300 1 416 44 44 THR CB C 68.962 0.300 1 417 44 44 THR CG2 C 18.231 0.300 1 418 44 44 THR N N 125.171 0.300 1 419 45 45 TRP H H 8.625 0.030 1 420 45 45 TRP HA H 5.468 0.030 1 421 45 45 TRP HB2 H 3.025 0.030 2 422 45 45 TRP HB3 H 2.835 0.030 2 423 45 45 TRP HD1 H 7.117 0.030 1 424 45 45 TRP HE1 H 10.406 0.030 1 425 45 45 TRP HE3 H 7.300 0.030 1 426 45 45 TRP HH2 H 6.697 0.030 1 427 45 45 TRP HZ2 H 6.884 0.030 1 428 45 45 TRP HZ3 H 6.726 0.030 1 429 45 45 TRP C C 173.182 0.300 1 430 45 45 TRP CA C 53.180 0.300 1 431 45 45 TRP CB C 29.104 0.300 1 432 45 45 TRP CD1 C 124.302 0.300 1 433 45 45 TRP CE3 C 117.245 0.300 1 434 45 45 TRP CH2 C 121.175 0.300 1 435 45 45 TRP CZ2 C 112.198 0.300 1 436 45 45 TRP CZ3 C 118.242 0.300 1 437 45 45 TRP N N 125.158 0.300 1 438 45 45 TRP NE1 N 130.624 0.300 1 439 46 46 LEU H H 9.375 0.030 1 440 46 46 LEU HA H 4.976 0.030 1 441 46 46 LEU HB2 H 1.435 0.030 2 442 46 46 LEU HB3 H 0.882 0.030 2 443 46 46 LEU HD1 H 0.559 0.030 1 444 46 46 LEU HD2 H 0.434 0.030 1 445 46 46 LEU HG H 1.204 0.030 1 446 46 46 LEU C C 172.344 0.300 1 447 46 46 LEU CA C 50.994 0.300 1 448 46 46 LEU CB C 42.539 0.300 1 449 46 46 LEU CD1 C 23.167 0.300 2 450 46 46 LEU CD2 C 21.559 0.300 2 451 46 46 LEU CG C 24.853 0.300 1 452 46 46 LEU N N 121.428 0.300 1 453 47 47 LEU H H 8.502 0.030 1 454 47 47 LEU HA H 4.570 0.030 1 455 47 47 LEU HB2 H 1.458 0.030 2 456 47 47 LEU HB3 H 0.705 0.030 2 457 47 47 LEU HD1 H 0.650 0.030 1 458 47 47 LEU HD2 H -0.379 0.030 1 459 47 47 LEU HG H 0.901 0.030 1 460 47 47 LEU C C 174.542 0.300 1 461 47 47 LEU CA C 50.643 0.300 1 462 47 47 LEU CB C 40.539 0.300 1 463 47 47 LEU CD1 C 23.128 0.300 2 464 47 47 LEU CD2 C 18.201 0.300 2 465 47 47 LEU CG C 24.745 0.300 1 466 47 47 LEU N N 120.024 0.300 1 467 48 48 ASN H H 9.719 0.030 1 468 48 48 ASN HA H 4.154 0.030 1 469 48 48 ASN HB2 H 2.789 0.030 2 470 48 48 ASN HB3 H 2.860 0.030 2 471 48 48 ASN HD21 H 6.724 0.030 2 472 48 48 ASN HD22 H 7.734 0.030 2 473 48 48 ASN C C 173.162 0.300 1 474 48 48 ASN CA C 51.393 0.300 1 475 48 48 ASN CB C 34.280 0.300 1 476 48 48 ASN N N 127.121 0.300 1 477 48 48 ASN ND2 N 115.632 0.300 1 478 49 49 GLY H H 8.350 0.030 1 479 49 49 GLY HA2 H 3.250 0.030 2 480 49 49 GLY HA3 H 4.046 0.030 2 481 49 49 GLY C C 170.619 0.300 1 482 49 49 GLY CA C 42.814 0.300 1 483 49 49 GLY N N 101.381 0.300 1 484 50 50 GLN H H 7.704 0.030 1 485 50 50 GLN HA H 4.894 0.030 1 486 50 50 GLN HB2 H 1.898 0.030 2 487 50 50 GLN HB3 H 2.078 0.030 2 488 50 50 GLN HE21 H 7.467 0.030 2 489 50 50 GLN HE22 H 6.784 0.030 2 490 50 50 GLN HG2 H 2.230 0.030 2 491 50 50 GLN HG3 H 2.341 0.030 2 492 50 50 GLN C C 170.651 0.300 1 493 50 50 GLN CA C 49.311 0.300 1 494 50 50 GLN CB C 27.504 0.300 1 495 50 50 GLN CG C 30.404 0.300 1 496 50 50 GLN N N 120.089 0.300 1 497 50 50 GLN NE2 N 112.375 0.300 1 498 51 51 PRO HA H 4.536 0.030 1 499 51 51 PRO HB2 H 2.103 0.030 2 500 51 51 PRO HB3 H 1.754 0.030 2 501 51 51 PRO HD2 H 3.626 0.030 2 502 51 51 PRO HD3 H 3.748 0.030 2 503 51 51 PRO HG2 H 2.052 0.030 2 504 51 51 PRO HG3 H 1.786 0.030 2 505 51 51 PRO C C 174.119 0.300 1 506 51 51 PRO CA C 60.841 0.300 1 507 51 51 PRO CB C 29.368 0.300 1 508 51 51 PRO CD C 48.178 0.300 1 509 51 51 PRO CG C 25.129 0.300 1 510 52 52 ILE H H 8.439 0.030 1 511 52 52 ILE HA H 3.982 0.030 1 512 52 52 ILE HB H 1.554 0.030 1 513 52 52 ILE HD1 H 0.816 0.030 1 514 52 52 ILE HG12 H 0.927 0.030 2 515 52 52 ILE HG13 H 1.522 0.030 2 516 52 52 ILE HG2 H 0.679 0.030 1 517 52 52 ILE C C 174.121 0.300 1 518 52 52 ILE CA C 58.779 0.300 1 519 52 52 ILE CB C 36.539 0.300 1 520 52 52 ILE CD1 C 12.295 0.300 1 521 52 52 ILE CG1 C 25.426 0.300 1 522 52 52 ILE CG2 C 15.172 0.300 1 523 52 52 ILE N N 124.578 0.300 1 524 53 53 GLN H H 8.712 0.030 1 525 53 53 GLN HA H 4.125 0.030 1 526 53 53 GLN HB2 H 1.718 0.030 1 527 53 53 GLN HB3 H 1.718 0.030 1 528 53 53 GLN HE21 H 7.282 0.030 2 529 53 53 GLN HE22 H 6.748 0.030 2 530 53 53 GLN HG2 H 1.960 0.030 2 531 53 53 GLN HG3 H 2.117 0.030 2 532 53 53 GLN C C 173.382 0.300 1 533 53 53 GLN CA C 54.370 0.300 1 534 53 53 GLN CB C 26.769 0.300 1 535 53 53 GLN CG C 31.086 0.300 1 536 53 53 GLN N N 127.131 0.300 1 537 53 53 GLN NE2 N 111.698 0.300 1 538 54 54 TYR H H 7.988 0.030 1 539 54 54 TYR HA H 4.506 0.030 1 540 54 54 TYR HB2 H 3.007 0.030 1 541 54 54 TYR HB3 H 3.007 0.030 1 542 54 54 TYR HD1 H 7.046 0.030 1 543 54 54 TYR HD2 H 7.046 0.030 1 544 54 54 TYR HE1 H 6.776 0.030 1 545 54 54 TYR HE2 H 6.776 0.030 1 546 54 54 TYR C C 172.549 0.300 1 547 54 54 TYR CA C 54.437 0.300 1 548 54 54 TYR CB C 34.422 0.300 1 549 54 54 TYR CD1 C 130.763 0.300 1 550 54 54 TYR CD2 C 130.763 0.300 1 551 54 54 TYR CE1 C 115.746 0.300 1 552 54 54 TYR CE2 C 115.746 0.300 1 553 54 54 TYR N N 117.643 0.300 1 554 55 55 ALA H H 7.460 0.030 1 555 55 55 ALA HA H 4.164 0.030 1 556 55 55 ALA HB H 1.173 0.030 1 557 55 55 ALA C C 174.508 0.300 1 558 55 55 ALA CA C 49.428 0.300 1 559 55 55 ALA CB C 17.386 0.300 1 560 55 55 ALA N N 122.998 0.300 1 561 56 56 ARG H H 8.519 0.030 1 562 56 56 ARG HA H 4.391 0.030 1 563 56 56 ARG HB2 H 1.816 0.030 1 564 56 56 ARG HB3 H 1.816 0.030 1 565 56 56 ARG HD2 H 3.030 0.030 1 566 56 56 ARG HD3 H 3.030 0.030 1 567 56 56 ARG HG2 H 1.417 0.030 2 568 56 56 ARG HG3 H 1.575 0.030 2 569 56 56 ARG C C 172.073 0.300 1 570 56 56 ARG CA C 53.090 0.300 1 571 56 56 ARG CB C 27.162 0.300 1 572 56 56 ARG CD C 40.758 0.300 1 573 56 56 ARG CG C 24.788 0.300 1 574 56 56 ARG N N 123.540 0.300 1 575 57 57 SER H H 8.134 0.030 1 576 57 57 SER HA H 5.423 0.030 1 577 57 57 SER HB2 H 4.140 0.030 2 578 57 57 SER HB3 H 3.552 0.030 2 579 57 57 SER C C 171.821 0.300 1 580 57 57 SER CA C 53.365 0.300 1 581 57 57 SER CB C 63.680 0.300 1 582 57 57 SER N N 118.486 0.300 1 583 58 58 THR H H 8.794 0.030 1 584 58 58 THR HA H 4.685 0.030 1 585 58 58 THR HB H 4.229 0.030 1 586 58 58 THR HG2 H 1.055 0.030 1 587 58 58 THR C C 172.177 0.300 1 588 58 58 THR CA C 57.681 0.300 1 589 58 58 THR CB C 69.647 0.300 1 590 58 58 THR CG2 C 19.122 0.300 1 591 58 58 THR N N 113.582 0.300 1 592 59 59 CYS H H 8.970 0.030 1 593 59 59 CYS HA H 5.272 0.030 1 594 59 59 CYS HB2 H 2.810 0.030 2 595 59 59 CYS HB3 H 2.696 0.030 2 596 59 59 CYS C C 170.780 0.300 1 597 59 59 CYS CA C 55.827 0.300 1 598 59 59 CYS CB C 24.418 0.300 1 599 59 59 CYS N N 123.404 0.300 1 600 60 60 GLU H H 8.313 0.030 1 601 60 60 GLU HA H 4.535 0.030 1 602 60 60 GLU HB2 H 1.904 0.030 1 603 60 60 GLU HB3 H 1.904 0.030 1 604 60 60 GLU HG2 H 2.192 0.030 1 605 60 60 GLU HG3 H 2.192 0.030 1 606 60 60 GLU C C 173.672 0.300 1 607 60 60 GLU CA C 52.980 0.300 1 608 60 60 GLU CB C 28.996 0.300 1 609 60 60 GLU CG C 33.107 0.300 1 610 60 60 GLU N N 127.393 0.300 1 611 61 61 ALA H H 9.321 0.030 1 612 61 61 ALA HA H 4.034 0.030 1 613 61 61 ALA HB H 1.372 0.030 1 614 61 61 ALA C C 174.441 0.300 1 615 61 61 ALA CA C 50.429 0.300 1 616 61 61 ALA CB C 14.626 0.300 1 617 61 61 ALA N N 130.151 0.300 1 618 62 62 GLY H H 8.236 0.030 1 619 62 62 GLY HA2 H 3.519 0.030 2 620 62 62 GLY HA3 H 4.151 0.030 2 621 62 62 GLY C C 170.146 0.300 1 622 62 62 GLY CA C 42.997 0.300 1 623 62 62 GLY N N 104.263 0.300 1 624 63 63 VAL H H 7.735 0.030 1 625 63 63 VAL HA H 4.356 0.030 1 626 63 63 VAL HB H 2.137 0.030 1 627 63 63 VAL HG1 H 0.841 0.030 1 628 63 63 VAL HG2 H 0.789 0.030 1 629 63 63 VAL C C 172.055 0.300 1 630 63 63 VAL CA C 59.938 0.300 1 631 63 63 VAL CB C 29.491 0.300 1 632 63 63 VAL CG1 C 18.373 0.300 2 633 63 63 VAL CG2 C 18.745 0.300 2 634 63 63 VAL N N 121.065 0.300 1 635 64 64 ALA H H 9.168 0.030 1 636 64 64 ALA HA H 5.144 0.030 1 637 64 64 ALA HB H 1.456 0.030 1 638 64 64 ALA C C 173.016 0.300 1 639 64 64 ALA CA C 48.477 0.300 1 640 64 64 ALA CB C 17.986 0.300 1 641 64 64 ALA N N 134.960 0.300 1 642 65 65 GLU H H 8.694 0.030 1 643 65 65 GLU HA H 5.543 0.030 1 644 65 65 GLU HB2 H 1.858 0.030 2 645 65 65 GLU HB3 H 1.512 0.030 2 646 65 65 GLU HG2 H 1.892 0.030 2 647 65 65 GLU HG3 H 2.140 0.030 2 648 65 65 GLU C C 171.540 0.300 1 649 65 65 GLU CA C 51.561 0.300 1 650 65 65 GLU CB C 32.272 0.300 1 651 65 65 GLU CG C 35.018 0.300 1 652 65 65 GLU N N 120.496 0.300 1 653 66 66 LEU H H 8.129 0.030 1 654 66 66 LEU HA H 4.037 0.030 1 655 66 66 LEU HB2 H 0.279 0.030 2 656 66 66 LEU HB3 H -1.452 0.030 2 657 66 66 LEU HD1 H 0.278 0.030 1 658 66 66 LEU HD2 H 0.064 0.030 1 659 66 66 LEU HG H 0.555 0.030 1 660 66 66 LEU C C 171.547 0.300 1 661 66 66 LEU CA C 50.472 0.300 1 662 66 66 LEU CB C 39.897 0.300 1 663 66 66 LEU CD1 C 24.361 0.300 2 664 66 66 LEU CD2 C 20.312 0.300 2 665 66 66 LEU CG C 23.762 0.300 1 666 66 66 LEU N N 124.135 0.300 1 667 67 67 HIS H H 8.253 0.030 1 668 67 67 HIS HA H 4.569 0.030 1 669 67 67 HIS HB2 H 2.861 0.030 1 670 67 67 HIS HB3 H 2.861 0.030 1 671 67 67 HIS HD2 H 6.639 0.030 1 672 67 67 HIS HE1 H 7.926 0.030 1 673 67 67 HIS C C 170.900 0.300 1 674 67 67 HIS CA C 51.744 0.300 1 675 67 67 HIS CB C 28.431 0.300 1 676 67 67 HIS CD2 C 114.922 0.300 1 677 67 67 HIS CE1 C 134.597 0.300 1 678 67 67 HIS N N 125.226 0.300 1 679 68 68 ILE H H 8.168 0.030 1 680 68 68 ILE HA H 3.939 0.030 1 681 68 68 ILE HB H 0.119 0.030 1 682 68 68 ILE HD1 H 0.335 0.030 1 683 68 68 ILE HG12 H 0.581 0.030 2 684 68 68 ILE HG13 H 0.749 0.030 2 685 68 68 ILE HG2 H 0.438 0.030 1 686 68 68 ILE C C 171.855 0.300 1 687 68 68 ILE CA C 56.555 0.300 1 688 68 68 ILE CB C 34.008 0.300 1 689 68 68 ILE CD1 C 8.781 0.300 1 690 68 68 ILE CG1 C 24.745 0.300 1 691 68 68 ILE CG2 C 15.495 0.300 1 692 68 68 ILE N N 127.613 0.300 1 693 69 69 GLN H H 8.058 0.030 1 694 69 69 GLN HA H 4.450 0.030 1 695 69 69 GLN HB2 H 1.761 0.030 2 696 69 69 GLN HB3 H 1.651 0.030 2 697 69 69 GLN HE21 H 6.523 0.030 2 698 69 69 GLN HE22 H 7.436 0.030 2 699 69 69 GLN HG2 H 1.982 0.030 1 700 69 69 GLN HG3 H 1.982 0.030 1 701 69 69 GLN C C 172.817 0.300 1 702 69 69 GLN CA C 51.245 0.300 1 703 69 69 GLN CB C 28.811 0.300 1 704 69 69 GLN CG C 31.949 0.300 1 705 69 69 GLN N N 124.940 0.300 1 706 69 69 GLN NE2 N 111.472 0.300 1 707 70 70 ASP H H 8.542 0.030 1 708 70 70 ASP HA H 3.719 0.030 1 709 70 70 ASP HB2 H 2.357 0.030 2 710 70 70 ASP HB3 H 2.723 0.030 2 711 70 70 ASP C C 172.417 0.300 1 712 70 70 ASP CA C 51.603 0.300 1 713 70 70 ASP CB C 36.607 0.300 1 714 70 70 ASP N N 120.300 0.300 1 715 71 71 ALA H H 8.111 0.030 1 716 71 71 ALA HA H 4.008 0.030 1 717 71 71 ALA HB H 1.356 0.030 1 718 71 71 ALA C C 174.940 0.300 1 719 71 71 ALA CA C 51.345 0.300 1 720 71 71 ALA CB C 16.869 0.300 1 721 71 71 ALA N N 119.292 0.300 1 722 72 72 LEU H H 9.656 0.030 1 723 72 72 LEU HA H 4.794 0.030 1 724 72 72 LEU HB2 H 1.676 0.030 2 725 72 72 LEU HB3 H 1.449 0.030 2 726 72 72 LEU HD1 H 0.859 0.030 1 727 72 72 LEU HD2 H 0.903 0.030 1 728 72 72 LEU HG H 1.901 0.030 1 729 72 72 LEU C C 173.981 0.300 1 730 72 72 LEU CA C 49.451 0.300 1 731 72 72 LEU CB C 41.014 0.300 1 732 72 72 LEU CD1 C 23.323 0.300 2 733 72 72 LEU CD2 C 20.542 0.300 2 734 72 72 LEU CG C 23.729 0.300 1 735 72 72 LEU N N 125.006 0.300 1 736 73 73 PRO HA H 4.065 0.030 1 737 73 73 PRO HB2 H 2.322 0.030 2 738 73 73 PRO HB3 H 1.817 0.030 2 739 73 73 PRO HD2 H 3.584 0.030 2 740 73 73 PRO HD3 H 3.718 0.030 2 741 73 73 PRO HG2 H 2.143 0.030 2 742 73 73 PRO HG3 H 1.857 0.030 2 743 73 73 PRO C C 176.699 0.300 1 744 73 73 PRO CA C 63.832 0.300 1 745 73 73 PRO CB C 28.853 0.300 1 746 73 73 PRO CD C 47.572 0.300 1 747 73 73 PRO CG C 25.827 0.300 1 748 74 74 GLU H H 8.697 0.030 1 749 74 74 GLU HA H 4.192 0.030 1 750 74 74 GLU HB2 H 1.990 0.030 1 751 74 74 GLU HB3 H 1.990 0.030 1 752 74 74 GLU HG2 H 2.209 0.030 2 753 74 74 GLU HG3 H 2.131 0.030 2 754 74 74 GLU C C 173.618 0.300 1 755 74 74 GLU CA C 56.171 0.300 1 756 74 74 GLU CB C 25.969 0.300 1 757 74 74 GLU CG C 34.156 0.300 1 758 74 74 GLU N N 114.840 0.300 1 759 75 75 ASP H H 8.468 0.030 1 760 75 75 ASP HA H 4.711 0.030 1 761 75 75 ASP HB2 H 2.921 0.030 2 762 75 75 ASP HB3 H 2.722 0.030 2 763 75 75 ASP C C 173.414 0.300 1 764 75 75 ASP CA C 52.695 0.300 1 765 75 75 ASP CB C 38.889 0.300 1 766 75 75 ASP N N 119.155 0.300 1 767 76 76 HIS H H 7.663 0.030 1 768 76 76 HIS HA H 4.320 0.030 1 769 76 76 HIS HB2 H 3.027 0.030 2 770 76 76 HIS HB3 H 3.551 0.030 2 771 76 76 HIS HD2 H 6.868 0.030 1 772 76 76 HIS HE1 H 7.937 0.030 1 773 76 76 HIS C C 170.113 0.300 1 774 76 76 HIS CA C 53.282 0.300 1 775 76 76 HIS CB C 27.563 0.300 1 776 76 76 HIS CD2 C 119.966 0.300 1 777 76 76 HIS CE1 C 135.070 0.300 1 778 76 76 HIS N N 119.163 0.300 1 779 77 77 GLY H H 8.229 0.030 1 780 77 77 GLY HA2 H 2.557 0.030 2 781 77 77 GLY HA3 H 4.101 0.030 2 782 77 77 GLY C C 169.191 0.300 1 783 77 77 GLY CA C 41.346 0.300 1 784 77 77 GLY N N 108.994 0.300 1 785 78 78 THR H H 7.827 0.030 1 786 78 78 THR HA H 4.872 0.030 1 787 78 78 THR HB H 3.872 0.030 1 788 78 78 THR HG2 H 0.992 0.030 1 789 78 78 THR C C 174.748 0.300 1 790 78 78 THR CA C 59.321 0.300 1 791 78 78 THR CB C 66.470 0.300 1 792 78 78 THR CG2 C 19.150 0.300 1 793 78 78 THR N N 116.189 0.300 1 794 79 79 TYR H H 9.668 0.030 1 795 79 79 TYR HA H 5.330 0.030 1 796 79 79 TYR HB2 H 2.589 0.030 2 797 79 79 TYR HB3 H 2.748 0.030 2 798 79 79 TYR HD1 H 6.786 0.030 1 799 79 79 TYR HD2 H 6.786 0.030 1 800 79 79 TYR HE1 H 6.537 0.030 1 801 79 79 TYR HE2 H 6.537 0.030 1 802 79 79 TYR C C 172.666 0.300 1 803 79 79 TYR CA C 54.753 0.300 1 804 79 79 TYR CB C 38.958 0.300 1 805 79 79 TYR CD1 C 130.594 0.300 1 806 79 79 TYR CD2 C 130.594 0.300 1 807 79 79 TYR CE1 C 115.105 0.300 1 808 79 79 TYR CE2 C 115.105 0.300 1 809 79 79 TYR N N 132.691 0.300 1 810 80 80 THR H H 9.139 0.030 1 811 80 80 THR HA H 5.152 0.030 1 812 80 80 THR HB H 3.480 0.030 1 813 80 80 THR HG2 H 0.958 0.030 1 814 80 80 THR C C 169.633 0.300 1 815 80 80 THR CA C 58.094 0.300 1 816 80 80 THR CB C 69.756 0.300 1 817 80 80 THR CG2 C 19.053 0.300 1 818 80 80 THR N N 118.058 0.300 1 819 81 81 CYS H H 8.756 0.030 1 820 81 81 CYS HA H 3.960 0.030 1 821 81 81 CYS HB2 H 2.179 0.030 2 822 81 81 CYS HB3 H 1.574 0.030 2 823 81 81 CYS C C 169.561 0.300 1 824 81 81 CYS CA C 55.568 0.300 1 825 81 81 CYS CB C 25.771 0.300 1 826 81 81 CYS N N 126.919 0.300 1 827 82 82 LEU H H 8.800 0.030 1 828 82 82 LEU HA H 4.809 0.030 1 829 82 82 LEU HB2 H 1.585 0.030 2 830 82 82 LEU HB3 H 1.102 0.030 2 831 82 82 LEU HD1 H 0.625 0.030 1 832 82 82 LEU HD2 H 0.654 0.030 1 833 82 82 LEU HG H 1.256 0.030 1 834 82 82 LEU C C 171.438 0.300 1 835 82 82 LEU CA C 51.120 0.300 1 836 82 82 LEU CB C 42.123 0.300 1 837 82 82 LEU CD1 C 22.887 0.300 2 838 82 82 LEU CD2 C 21.861 0.300 2 839 82 82 LEU CG C 24.962 0.300 1 840 82 82 LEU N N 131.067 0.300 1 841 83 83 ALA H H 8.966 0.030 1 842 83 83 ALA HA H 5.264 0.030 1 843 83 83 ALA HB H 0.699 0.030 1 844 83 83 ALA C C 173.181 0.300 1 845 83 83 ALA CA C 46.974 0.300 1 846 83 83 ALA CB C 19.336 0.300 1 847 83 83 ALA N N 127.229 0.300 1 848 84 84 GLU H H 8.540 0.030 1 849 84 84 GLU HA H 5.258 0.030 1 850 84 84 GLU HB2 H 1.801 0.030 1 851 84 84 GLU HB3 H 1.801 0.030 1 852 84 84 GLU HG2 H 1.965 0.030 2 853 84 84 GLU HG3 H 2.060 0.030 2 854 84 84 GLU C C 172.732 0.300 1 855 84 84 GLU CA C 52.206 0.300 1 856 84 84 GLU CB C 32.578 0.300 1 857 84 84 GLU CG C 33.896 0.300 1 858 84 84 GLU N N 120.052 0.300 1 859 85 85 ASN H H 8.969 0.030 1 860 85 85 ASN HA H 4.615 0.030 1 861 85 85 ASN HB2 H 2.440 0.030 2 862 85 85 ASN HB3 H 3.129 0.030 2 863 85 85 ASN HD21 H 7.923 0.030 2 864 85 85 ASN HD22 H 6.759 0.030 2 865 85 85 ASN C C 173.180 0.300 1 866 85 85 ASN CA C 49.161 0.300 1 867 85 85 ASN CB C 37.798 0.300 1 868 85 85 ASN N N 122.360 0.300 1 869 85 85 ASN ND2 N 107.007 0.300 1 870 86 86 ALA H H 8.462 0.030 1 871 86 86 ALA HA H 3.978 0.030 1 872 86 86 ALA HB H 1.273 0.030 1 873 86 86 ALA C C 175.111 0.300 1 874 86 86 ALA CA C 52.068 0.300 1 875 86 86 ALA CB C 15.903 0.300 1 876 86 86 ALA N N 118.158 0.300 1 877 87 87 LEU H H 7.835 0.030 1 878 87 87 LEU HA H 4.340 0.030 1 879 87 87 LEU HB2 H 1.400 0.030 2 880 87 87 LEU HB3 H 1.682 0.030 2 881 87 87 LEU HD1 H 0.708 0.030 1 882 87 87 LEU HD2 H 0.708 0.030 1 883 87 87 LEU HG H 1.481 0.030 1 884 87 87 LEU C C 174.659 0.300 1 885 87 87 LEU CA C 53.179 0.300 1 886 87 87 LEU CB C 39.698 0.300 1 887 87 87 LEU CD1 C 22.562 0.300 2 888 87 87 LEU CD2 C 22.442 0.300 2 889 87 87 LEU CG C 26.776 0.300 1 890 87 87 LEU N N 115.971 0.300 1 891 88 88 GLY H H 7.641 0.030 1 892 88 88 GLY HA2 H 3.910 0.030 2 893 88 88 GLY HA3 H 4.252 0.030 2 894 88 88 GLY C C 167.069 0.300 1 895 88 88 GLY CA C 43.324 0.300 1 896 88 88 GLY N N 106.891 0.300 1 897 89 89 GLN H H 8.147 0.030 1 898 89 89 GLN HA H 5.404 0.030 1 899 89 89 GLN HB2 H 1.861 0.030 2 900 89 89 GLN HB3 H 1.902 0.030 2 901 89 89 GLN HE21 H 7.399 0.030 2 902 89 89 GLN HE22 H 6.659 0.030 2 903 89 89 GLN HG2 H 2.097 0.030 1 904 89 89 GLN HG3 H 2.097 0.030 1 905 89 89 GLN C C 171.981 0.300 1 906 89 89 GLN CA C 51.203 0.300 1 907 89 89 GLN CB C 30.647 0.300 1 908 89 89 GLN CG C 31.129 0.300 1 909 89 89 GLN N N 115.460 0.300 1 910 89 89 GLN NE2 N 111.781 0.300 1 911 90 90 VAL H H 8.743 0.030 1 912 90 90 VAL HA H 4.603 0.030 1 913 90 90 VAL HB H 2.081 0.030 1 914 90 90 VAL HG1 H 0.605 0.030 1 915 90 90 VAL HG2 H 0.606 0.030 1 916 90 90 VAL C C 170.196 0.300 1 917 90 90 VAL CA C 57.739 0.300 1 918 90 90 VAL CB C 33.093 0.300 1 919 90 90 VAL CG1 C 18.945 0.300 2 920 90 90 VAL CG2 C 17.545 0.300 2 921 90 90 VAL N N 119.177 0.300 1 922 91 91 SER H H 8.432 0.030 1 923 91 91 SER HA H 6.063 0.030 1 924 91 91 SER HB2 H 3.633 0.030 1 925 91 91 SER HB3 H 3.633 0.030 1 926 91 91 SER C C 171.150 0.300 1 927 91 91 SER CA C 54.404 0.300 1 928 91 91 SER CB C 65.030 0.300 1 929 91 91 SER N N 115.615 0.300 1 930 92 92 CYS H H 8.452 0.030 1 931 92 92 CYS HA H 4.808 0.030 1 932 92 92 CYS HB2 H 2.535 0.030 2 933 92 92 CYS HB3 H 3.132 0.030 2 934 92 92 CYS C C 169.402 0.300 1 935 92 92 CYS CA C 53.636 0.300 1 936 92 92 CYS CB C 27.387 0.300 1 937 92 92 CYS N N 115.845 0.300 1 938 93 93 SER H H 8.564 0.030 1 939 93 93 SER HA H 6.046 0.030 1 940 93 93 SER HB2 H 3.566 0.030 1 941 93 93 SER HB3 H 3.566 0.030 1 942 93 93 SER C C 170.084 0.300 1 943 93 93 SER CA C 55.445 0.300 1 944 93 93 SER CB C 64.927 0.300 1 945 94 94 ALA H H 9.284 0.030 1 946 94 94 ALA HA H 4.545 0.030 1 947 94 94 ALA HB H 1.178 0.030 1 948 94 94 ALA C C 171.543 0.300 1 949 94 94 ALA CA C 49.019 0.300 1 950 94 94 ALA CB C 21.200 0.300 1 951 94 94 ALA N N 123.873 0.300 1 952 95 95 TRP H H 9.062 0.030 1 953 95 95 TRP HA H 5.054 0.030 1 954 95 95 TRP HB2 H 2.961 0.030 2 955 95 95 TRP HB3 H 2.887 0.030 2 956 95 95 TRP HD1 H 7.050 0.030 1 957 95 95 TRP HE1 H 9.698 0.030 1 958 95 95 TRP HE3 H 7.557 0.030 1 959 95 95 TRP HH2 H 7.133 0.030 1 960 95 95 TRP HZ2 H 7.422 0.030 1 961 95 95 TRP HZ3 H 6.998 0.030 1 962 95 95 TRP C C 172.978 0.300 1 963 95 95 TRP CA C 53.624 0.300 1 964 95 95 TRP CB C 28.246 0.300 1 965 95 95 TRP CD1 C 124.659 0.300 1 966 95 95 TRP CE3 C 118.964 0.300 1 967 95 95 TRP CH2 C 121.461 0.300 1 968 95 95 TRP CZ2 C 111.379 0.300 1 969 95 95 TRP CZ3 C 118.974 0.300 1 970 95 95 TRP N N 123.236 0.300 1 971 95 95 TRP NE1 N 128.490 0.300 1 972 96 96 VAL H H 8.689 0.030 1 973 96 96 VAL HA H 4.788 0.030 1 974 96 96 VAL HB H 1.983 0.030 1 975 96 96 VAL HG1 H 0.650 0.030 1 976 96 96 VAL HG2 H 0.180 0.030 1 977 96 96 VAL C C 172.693 0.300 1 978 96 96 VAL CA C 58.102 0.300 1 979 96 96 VAL CB C 31.319 0.300 1 980 96 96 VAL CG1 C 19.771 0.300 2 981 96 96 VAL CG2 C 17.525 0.300 2 982 96 96 VAL N N 129.498 0.300 1 983 97 97 THR H H 8.105 0.030 1 984 97 97 THR HA H 4.274 0.030 1 985 97 97 THR HB H 3.778 0.030 1 986 97 97 THR HG2 H 0.810 0.030 1 987 97 97 THR CA C 57.807 0.300 1 988 97 97 THR CB C 67.982 0.300 1 989 97 97 THR CG2 C 18.738 0.300 1 990 97 97 THR N N 121.329 0.300 1 991 98 98 VAL H H 8.296 0.030 1 992 98 98 VAL HA H 4.482 0.030 1 993 98 98 VAL HB H 1.739 0.030 1 994 98 98 VAL HG1 H 0.473 0.030 1 995 98 98 VAL HG2 H 0.510 0.030 1 996 98 98 VAL C C 172.806 0.300 1 997 98 98 VAL CA C 58.448 0.300 1 998 98 98 VAL CB C 30.874 0.300 1 999 98 98 VAL CG1 C 17.453 0.300 2 1000 98 98 VAL CG2 C 16.664 0.300 2 1001 98 98 VAL N N 125.062 0.300 1 1002 99 99 HIS H H 8.813 0.030 1 1003 99 99 HIS HA H 4.508 0.030 1 1004 99 99 HIS HB2 H 2.998 0.030 2 1005 99 99 HIS HB3 H 2.898 0.030 2 1006 99 99 HIS HD2 H 6.838 0.030 1 1007 99 99 HIS HE1 H 8.024 0.030 1 1008 99 99 HIS C C 176.166 0.300 1 1009 99 99 HIS CA C 54.278 0.300 1 1010 99 99 HIS CB C 28.823 0.300 1 1011 99 99 HIS CD2 C 117.354 0.300 1 1012 99 99 HIS CE1 C 134.509 0.300 1 1013 99 99 HIS N N 131.777 0.300 1 stop_ save_