data_36018 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the first RRM domain of human spliceosomal protein SF3b49 ; _BMRB_accession_number 36018 _BMRB_flat_file_name bmr36018.str _Entry_type original _Submission_date 2016-09-06 _Accession_date 2016-10-28 _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 Kuwasako K. . . 2 Nameki N. . . 3 Tsuda K. . . 4 Takahashi M. . . 5 Sato A. . . 6 Tochio N. . . 7 Inoue M. . . 8 Terada T. . . 9 Kigawa T. . . 10 Kobayashi N. . . 11 Shirouzu M. . . 12 Ito T. . . 13 Sakamoto T. . . 14 Wakamatsu K. . . 15 Guntert P. . . 16 Takahashi S. . . 17 Yokoyama S. . . 18 Muto Y. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 549 "13C chemical shifts" 411 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-04-11 original BMRB . stop_ _Original_release_date 2016-10-27 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the first RNA recognition motif domain of human spliceosomal protein SF3b49 and its mode of interaction with a SF3b145 fragment ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27862552 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kuwasako Kanako . . 2 Nameki Nobukazu . . 3 Tsuda Kengo . . 4 Takahashi Mari . . 5 Sato Atsuko . . 6 Tochio Naoya . . 7 Inoue Makoto . . 8 Terada Takaho . . 9 Kigawa Takanori . . 10 Kobayashi Naohiro . . 11 Shirouzu Mikako . . 12 Ito Takuhiro . . 13 Sakamoto Taiichi . . 14 Wakamatsu Kaori . . 15 Guntert Peter . . 16 Takahashi Seizo . . 17 Yokoyama Shigeyuki . . 18 Muto Yutaka . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein science : a publication of the Protein Society' _Journal_volume 26 _Journal_issue 2 _Journal_ISSN 1469-896X _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 280 _Page_last 291 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Splicing factor 3B subunit 4' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _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 'Splicing factor 3B subunit 4' _Molecular_mass 11378.703 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; GSSGSSGPISERNQDATVYV GGLDEKVSEPLLWELFLQAG PVVNTHMPKDRVTGQHQGYG FVEFLSEEDADYAIKIMDMI KLYGKPIRVNKASAHNKNLS GPSSG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 SER 4 4 GLY 5 5 SER 6 6 SER 7 7 GLY 8 8 PRO 9 9 ILE 10 10 SER 11 11 GLU 12 12 ARG 13 13 ASN 14 14 GLN 15 15 ASP 16 16 ALA 17 17 THR 18 18 VAL 19 19 TYR 20 20 VAL 21 21 GLY 22 22 GLY 23 23 LEU 24 24 ASP 25 25 GLU 26 26 LYS 27 27 VAL 28 28 SER 29 29 GLU 30 30 PRO 31 31 LEU 32 32 LEU 33 33 TRP 34 34 GLU 35 35 LEU 36 36 PHE 37 37 LEU 38 38 GLN 39 39 ALA 40 40 GLY 41 41 PRO 42 42 VAL 43 43 VAL 44 44 ASN 45 45 THR 46 46 HIS 47 47 MET 48 48 PRO 49 49 LYS 50 50 ASP 51 51 ARG 52 52 VAL 53 53 THR 54 54 GLY 55 55 GLN 56 56 HIS 57 57 GLN 58 58 GLY 59 59 TYR 60 60 GLY 61 61 PHE 62 62 VAL 63 63 GLU 64 64 PHE 65 65 LEU 66 66 SER 67 67 GLU 68 68 GLU 69 69 ASP 70 70 ALA 71 71 ASP 72 72 TYR 73 73 ALA 74 74 ILE 75 75 LYS 76 76 ILE 77 77 MET 78 78 ASP 79 79 MET 80 80 ILE 81 81 LYS 82 82 LEU 83 83 TYR 84 84 GLY 85 85 LYS 86 86 PRO 87 87 ILE 88 88 ARG 89 89 VAL 90 90 ASN 91 91 LYS 92 92 ALA 93 93 SER 94 94 ALA 95 95 HIS 96 96 ASN 97 97 LYS 98 98 ASN 99 99 LEU 100 100 SER 101 101 GLY 102 102 PRO 103 103 SER 104 104 SER 105 105 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'SF3B4, SAP49' 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 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.8 mM [U-100% 13C; U-100% 15N] human spliceosomal protein SF3b49, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.8 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name kujira _Version . loop_ _Vendor _Address _Electronic_address 'Kobayashi N' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . 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 0.000 external indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 external indirect . . . 0.10132912 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_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 9 9 ILE H H 8.328 0.030 1 2 9 9 ILE HA H 4.079 0.030 1 3 9 9 ILE HB H 1.756 0.030 1 4 9 9 ILE HG12 H 1.113 0.030 2 5 9 9 ILE HG13 H 1.359 0.030 2 6 9 9 ILE HG2 H 0.806 0.030 1 7 9 9 ILE HD1 H 0.743 0.030 1 8 9 9 ILE CA C 61.110 0.300 1 9 9 9 ILE CB C 38.546 0.300 1 10 9 9 ILE CG1 C 27.377 0.300 1 11 9 9 ILE CG2 C 17.515 0.300 1 12 9 9 ILE CD1 C 12.960 0.300 1 13 9 9 ILE N N 119.670 0.300 1 14 11 11 GLU H H 8.153 0.030 1 15 11 11 GLU HA H 4.211 0.030 1 16 11 11 GLU HB2 H 1.870 0.030 2 17 11 11 GLU HB3 H 2.022 0.030 2 18 11 11 GLU HG2 H 2.188 0.030 2 19 11 11 GLU HG3 H 2.218 0.030 2 20 11 11 GLU CA C 56.855 0.300 1 21 11 11 GLU CB C 30.168 0.300 1 22 11 11 GLU CG C 36.278 0.300 1 23 12 12 ARG H H 8.144 0.030 1 24 12 12 ARG HA H 4.289 0.030 1 25 12 12 ARG HB2 H 1.699 0.030 2 26 12 12 ARG HB3 H 1.651 0.030 2 27 12 12 ARG HG2 H 1.474 0.030 1 28 12 12 ARG HG3 H 1.474 0.030 1 29 12 12 ARG HD2 H 3.064 0.030 1 30 12 12 ARG HD3 H 3.064 0.030 1 31 12 12 ARG C C 176.098 0.300 1 32 12 12 ARG CA C 56.204 0.300 1 33 12 12 ARG CB C 30.848 0.300 1 34 12 12 ARG CG C 26.748 0.300 1 35 12 12 ARG CD C 43.269 0.300 1 36 12 12 ARG N N 120.882 0.300 1 37 13 13 ASN H H 8.369 0.030 1 38 13 13 ASN HA H 4.782 0.030 1 39 13 13 ASN HB2 H 2.708 0.030 2 40 13 13 ASN HB3 H 3.007 0.030 2 41 13 13 ASN HD21 H 6.982 0.030 2 42 13 13 ASN HD22 H 7.794 0.030 2 43 13 13 ASN C C 176.924 0.300 1 44 13 13 ASN CA C 52.555 0.300 1 45 13 13 ASN CB C 38.150 0.300 1 46 13 13 ASN N N 120.013 0.300 1 47 13 13 ASN ND2 N 111.899 0.300 1 48 14 14 GLN H H 8.678 0.030 1 49 14 14 GLN HA H 4.006 0.030 1 50 14 14 GLN HB2 H 2.009 0.030 2 51 14 14 GLN HB3 H 2.076 0.030 2 52 14 14 GLN HG2 H 2.321 0.030 1 53 14 14 GLN HG3 H 2.321 0.030 1 54 14 14 GLN HE21 H 6.698 0.030 2 55 14 14 GLN HE22 H 7.444 0.030 2 56 14 14 GLN C C 177.378 0.300 1 57 14 14 GLN CA C 58.395 0.300 1 58 14 14 GLN CB C 28.993 0.300 1 59 14 14 GLN CG C 33.772 0.300 1 60 14 14 GLN N N 124.706 0.300 1 61 14 14 GLN NE2 N 111.427 0.300 1 62 15 15 ASP H H 8.331 0.030 1 63 15 15 ASP HA H 4.621 0.030 1 64 15 15 ASP HB2 H 2.765 0.030 2 65 15 15 ASP HB3 H 2.642 0.030 2 66 15 15 ASP C C 175.188 0.300 1 67 15 15 ASP CA C 56.300 0.300 1 68 15 15 ASP CB C 40.343 0.300 1 69 15 15 ASP N N 118.604 0.300 1 70 16 16 ALA H H 7.436 0.030 1 71 16 16 ALA HA H 4.461 0.030 1 72 16 16 ALA HB H 1.292 0.030 1 73 16 16 ALA C C 175.088 0.300 1 74 16 16 ALA CA C 51.057 0.300 1 75 16 16 ALA CB C 19.416 0.300 1 76 16 16 ALA N N 120.481 0.300 1 77 17 17 THR H H 7.552 0.030 1 78 17 17 THR HA H 5.419 0.030 1 79 17 17 THR HB H 4.031 0.030 1 80 17 17 THR HG2 H 1.141 0.030 1 81 17 17 THR C C 174.181 0.300 1 82 17 17 THR CA C 61.805 0.300 1 83 17 17 THR CB C 69.744 0.300 1 84 17 17 THR CG2 C 21.870 0.300 1 85 17 17 THR N N 115.559 0.300 1 86 18 18 VAL H H 9.397 0.030 1 87 18 18 VAL HA H 5.121 0.030 1 88 18 18 VAL HB H 2.325 0.030 1 89 18 18 VAL HG1 H 0.917 0.030 2 90 18 18 VAL HG2 H 0.986 0.030 2 91 18 18 VAL C C 174.685 0.300 1 92 18 18 VAL CA C 59.051 0.300 1 93 18 18 VAL CB C 33.015 0.300 1 94 18 18 VAL CG1 C 20.212 0.300 2 95 18 18 VAL CG2 C 22.935 0.300 2 96 18 18 VAL N N 119.647 0.300 1 97 19 19 TYR H H 9.199 0.030 1 98 19 19 TYR HA H 4.617 0.030 1 99 19 19 TYR HB2 H 2.659 0.030 1 100 19 19 TYR HB3 H 2.659 0.030 1 101 19 19 TYR HD1 H 6.590 0.030 1 102 19 19 TYR HD2 H 6.590 0.030 1 103 19 19 TYR HE1 H 6.183 0.030 1 104 19 19 TYR HE2 H 6.183 0.030 1 105 19 19 TYR C C 173.121 0.300 1 106 19 19 TYR CA C 56.898 0.300 1 107 19 19 TYR CB C 40.855 0.300 1 108 19 19 TYR CD1 C 133.025 0.300 1 109 19 19 TYR CD2 C 133.025 0.300 1 110 19 19 TYR CE1 C 117.524 0.300 1 111 19 19 TYR CE2 C 117.524 0.300 1 112 19 19 TYR N N 125.447 0.300 1 113 20 20 VAL H H 8.215 0.030 1 114 20 20 VAL HA H 4.936 0.030 1 115 20 20 VAL HB H 1.472 0.030 1 116 20 20 VAL HG1 H 0.518 0.030 2 117 20 20 VAL HG2 H 0.830 0.030 2 118 20 20 VAL C C 174.061 0.300 1 119 20 20 VAL CA C 59.491 0.300 1 120 20 20 VAL CB C 33.313 0.300 1 121 20 20 VAL CG1 C 22.133 0.300 2 122 20 20 VAL CG2 C 23.091 0.300 2 123 20 20 VAL N N 127.236 0.300 1 124 21 21 GLY H H 9.279 0.030 1 125 21 21 GLY HA2 H 4.803 0.030 2 126 21 21 GLY HA3 H 3.724 0.030 2 127 21 21 GLY C C 173.940 0.300 1 128 21 21 GLY CA C 43.033 0.300 1 129 21 21 GLY N N 112.410 0.300 1 130 22 22 GLY H H 8.230 0.030 1 131 22 22 GLY HA2 H 3.786 0.030 2 132 22 22 GLY HA3 H 4.274 0.030 2 133 22 22 GLY C C 175.677 0.300 1 134 22 22 GLY CA C 46.146 0.300 1 135 22 22 GLY N N 106.835 0.300 1 136 23 23 LEU H H 8.052 0.030 1 137 23 23 LEU HA H 4.095 0.030 1 138 23 23 LEU HB2 H 0.800 0.030 2 139 23 23 LEU HB3 H 1.232 0.030 2 140 23 23 LEU HG H 1.296 0.030 1 141 23 23 LEU HD1 H 0.670 0.030 2 142 23 23 LEU HD2 H 0.327 0.030 2 143 23 23 LEU C C 176.609 0.300 1 144 23 23 LEU CA C 53.820 0.300 1 145 23 23 LEU CB C 41.799 0.300 1 146 23 23 LEU CG C 26.107 0.300 1 147 23 23 LEU CD1 C 22.809 0.300 2 148 23 23 LEU CD2 C 26.120 0.300 2 149 23 23 LEU N N 117.119 0.300 1 150 24 24 ASP H H 8.681 0.030 1 151 24 24 ASP HA H 4.344 0.030 1 152 24 24 ASP HB2 H 2.840 0.030 2 153 24 24 ASP HB3 H 2.349 0.030 2 154 24 24 ASP C C 175.768 0.300 1 155 24 24 ASP CA C 54.859 0.300 1 156 24 24 ASP CB C 45.566 0.300 1 157 24 24 ASP N N 124.934 0.300 1 158 25 25 GLU H H 8.757 0.030 1 159 25 25 GLU HA H 3.809 0.030 1 160 25 25 GLU HB2 H 1.864 0.030 2 161 25 25 GLU HB3 H 1.951 0.030 2 162 25 25 GLU HG2 H 2.101 0.030 2 163 25 25 GLU HG3 H 2.187 0.030 2 164 25 25 GLU C C 176.795 0.300 1 165 25 25 GLU CA C 59.434 0.300 1 166 25 25 GLU CB C 29.427 0.300 1 167 25 25 GLU CG C 35.623 0.300 1 168 25 25 GLU N N 125.300 0.300 1 169 26 26 LYS H H 8.975 0.030 1 170 26 26 LYS HA H 3.960 0.030 1 171 26 26 LYS HB2 H 1.295 0.030 2 172 26 26 LYS HB3 H 0.877 0.030 2 173 26 26 LYS HG2 H 1.261 0.030 1 174 26 26 LYS HG3 H 1.261 0.030 1 175 26 26 LYS HD2 H 1.316 0.030 2 176 26 26 LYS HD3 H 1.527 0.030 2 177 26 26 LYS HE2 H 2.809 0.030 2 178 26 26 LYS HE3 H 2.535 0.030 2 179 26 26 LYS C C 177.839 0.300 1 180 26 26 LYS CA C 57.815 0.300 1 181 26 26 LYS CB C 31.095 0.300 1 182 26 26 LYS CG C 25.153 0.300 1 183 26 26 LYS CD C 28.551 0.300 1 184 26 26 LYS CE C 40.769 0.300 1 185 26 26 LYS N N 117.756 0.300 1 186 27 27 VAL H H 7.993 0.030 1 187 27 27 VAL HA H 3.648 0.030 1 188 27 27 VAL HB H 2.041 0.030 1 189 27 27 VAL HG1 H 0.908 0.030 2 190 27 27 VAL HG2 H 1.164 0.030 2 191 27 27 VAL C C 172.945 0.300 1 192 27 27 VAL CA C 65.279 0.300 1 193 27 27 VAL CB C 31.268 0.300 1 194 27 27 VAL CG1 C 22.523 0.300 2 195 27 27 VAL CG2 C 24.503 0.300 2 196 27 27 VAL N N 119.947 0.300 1 197 28 28 SER H H 6.811 0.030 1 198 28 28 SER HA H 4.874 0.030 1 199 28 28 SER HB2 H 3.942 0.030 2 200 28 28 SER HB3 H 4.193 0.030 2 201 28 28 SER C C 173.968 0.300 1 202 28 28 SER CA C 55.679 0.300 1 203 28 28 SER CB C 67.152 0.300 1 204 28 28 SER N N 118.923 0.300 1 205 29 29 GLU H H 9.397 0.030 1 206 29 29 GLU HA H 3.902 0.030 1 207 29 29 GLU HB2 H 2.143 0.030 2 208 29 29 GLU HB3 H 2.270 0.030 2 209 29 29 GLU HG2 H 2.159 0.030 2 210 29 29 GLU HG3 H 2.325 0.030 2 211 29 29 GLU C C 176.540 0.300 1 212 29 29 GLU CA C 62.259 0.300 1 213 29 29 GLU CB C 27.175 0.300 1 214 29 29 GLU CG C 38.314 0.300 1 215 29 29 GLU N N 121.096 0.300 1 216 30 30 PRO HA H 4.419 0.030 1 217 30 30 PRO HB2 H 1.787 0.030 2 218 30 30 PRO HB3 H 2.321 0.030 2 219 30 30 PRO HG2 H 1.936 0.030 2 220 30 30 PRO HG3 H 2.109 0.030 2 221 30 30 PRO HD2 H 3.897 0.030 2 222 30 30 PRO HD3 H 3.852 0.030 2 223 30 30 PRO C C 179.233 0.300 1 224 30 30 PRO CA C 66.086 0.300 1 225 30 30 PRO CB C 31.200 0.300 1 226 30 30 PRO CG C 28.349 0.300 1 227 30 30 PRO CD C 50.245 0.300 1 228 31 31 LEU H H 7.206 0.030 1 229 31 31 LEU HA H 4.341 0.030 1 230 31 31 LEU HB2 H 1.841 0.030 2 231 31 31 LEU HB3 H 1.924 0.030 2 232 31 31 LEU HG H 1.759 0.030 1 233 31 31 LEU HD1 H 1.084 0.030 2 234 31 31 LEU HD2 H 1.162 0.030 2 235 31 31 LEU C C 178.652 0.300 1 236 31 31 LEU CA C 57.935 0.300 1 237 31 31 LEU CB C 42.324 0.300 1 238 31 31 LEU CG C 27.358 0.300 1 239 31 31 LEU CD1 C 24.117 0.300 2 240 31 31 LEU CD2 C 26.718 0.300 2 241 31 31 LEU N N 119.455 0.300 1 242 32 32 LEU H H 8.004 0.030 1 243 32 32 LEU HA H 4.026 0.030 1 244 32 32 LEU HB2 H 1.526 0.030 2 245 32 32 LEU HB3 H 1.664 0.030 2 246 32 32 LEU HG H 1.529 0.030 1 247 32 32 LEU HD1 H 0.528 0.030 2 248 32 32 LEU HD2 H 0.587 0.030 2 249 32 32 LEU C C 178.078 0.300 1 250 32 32 LEU CA C 58.157 0.300 1 251 32 32 LEU CB C 42.532 0.300 1 252 32 32 LEU CG C 26.233 0.300 1 253 32 32 LEU CD1 C 23.611 0.300 2 254 32 32 LEU CD2 C 25.080 0.300 2 255 32 32 LEU N N 118.688 0.300 1 256 33 33 TRP H H 8.212 0.030 1 257 33 33 TRP HA H 3.772 0.030 1 258 33 33 TRP HB2 H 3.273 0.030 2 259 33 33 TRP HB3 H 3.422 0.030 2 260 33 33 TRP HD1 H 7.029 0.030 1 261 33 33 TRP HE1 H 10.167 0.030 1 262 33 33 TRP HE3 H 7.521 0.030 1 263 33 33 TRP HZ2 H 7.354 0.030 1 264 33 33 TRP HZ3 H 7.142 0.030 1 265 33 33 TRP HH2 H 7.058 0.030 1 266 33 33 TRP C C 176.992 0.300 1 267 33 33 TRP CA C 61.029 0.300 1 268 33 33 TRP CB C 28.312 0.300 1 269 33 33 TRP CD1 C 125.765 0.300 1 270 33 33 TRP CE3 C 120.411 0.300 1 271 33 33 TRP CZ2 C 114.602 0.300 1 272 33 33 TRP CZ3 C 121.770 0.300 1 273 33 33 TRP CH2 C 124.694 0.300 1 274 33 33 TRP N N 118.806 0.300 1 275 33 33 TRP NE1 N 130.147 0.300 1 276 34 34 GLU H H 7.935 0.030 1 277 34 34 GLU HA H 4.017 0.030 1 278 34 34 GLU HB2 H 2.218 0.030 1 279 34 34 GLU HB3 H 2.218 0.030 1 280 34 34 GLU HG2 H 2.402 0.030 2 281 34 34 GLU HG3 H 2.287 0.030 2 282 34 34 GLU C C 179.401 0.300 1 283 34 34 GLU CA C 59.651 0.300 1 284 34 34 GLU CB C 30.113 0.300 1 285 34 34 GLU CG C 36.338 0.300 1 286 34 34 GLU N N 115.995 0.300 1 287 35 35 LEU H H 8.509 0.030 1 288 35 35 LEU HA H 4.152 0.030 1 289 35 35 LEU HB2 H 1.703 0.030 2 290 35 35 LEU HB3 H 1.745 0.030 2 291 35 35 LEU HG H 1.372 0.030 1 292 35 35 LEU HD1 H 0.787 0.030 2 293 35 35 LEU HD2 H 0.757 0.030 2 294 35 35 LEU C C 179.125 0.300 1 295 35 35 LEU CA C 57.643 0.300 1 296 35 35 LEU CB C 42.970 0.300 1 297 35 35 LEU CG C 26.650 0.300 1 298 35 35 LEU CD1 C 24.307 0.300 2 299 35 35 LEU CD2 C 25.411 0.300 2 300 35 35 LEU N N 118.386 0.300 1 301 36 36 PHE H H 8.412 0.030 1 302 36 36 PHE HA H 4.067 0.030 1 303 36 36 PHE HB2 H 3.053 0.030 2 304 36 36 PHE HB3 H 3.129 0.030 2 305 36 36 PHE HD1 H 7.673 0.030 1 306 36 36 PHE HD2 H 7.673 0.030 1 307 36 36 PHE HE1 H 7.020 0.030 1 308 36 36 PHE HE2 H 7.020 0.030 1 309 36 36 PHE HZ H 7.009 0.030 1 310 36 36 PHE C C 177.045 0.300 1 311 36 36 PHE CA C 62.462 0.300 1 312 36 36 PHE CB C 37.980 0.300 1 313 36 36 PHE CD1 C 131.483 0.300 1 314 36 36 PHE CD2 C 131.483 0.300 1 315 36 36 PHE CE1 C 130.437 0.300 1 316 36 36 PHE CE2 C 130.437 0.300 1 317 36 36 PHE CZ C 129.789 0.300 1 318 36 36 PHE N N 115.564 0.300 1 319 37 37 LEU H H 7.989 0.030 1 320 37 37 LEU HA H 4.925 0.030 1 321 37 37 LEU HB2 H 1.579 0.030 2 322 37 37 LEU HB3 H 2.028 0.030 2 323 37 37 LEU HG H 2.121 0.030 1 324 37 37 LEU HD1 H 1.196 0.030 2 325 37 37 LEU HD2 H 1.102 0.030 2 326 37 37 LEU C C 179.148 0.300 1 327 37 37 LEU CA C 56.739 0.300 1 328 37 37 LEU CB C 42.441 0.300 1 329 37 37 LEU CG C 26.937 0.300 1 330 37 37 LEU CD1 C 24.338 0.300 2 331 37 37 LEU CD2 C 25.823 0.300 2 332 37 37 LEU N N 122.305 0.300 1 333 38 38 GLN H H 7.431 0.030 1 334 38 38 GLN HA H 4.105 0.030 1 335 38 38 GLN HB2 H 2.051 0.030 2 336 38 38 GLN HB3 H 2.083 0.030 2 337 38 38 GLN HG2 H 2.420 0.030 1 338 38 38 GLN HG3 H 2.420 0.030 1 339 38 38 GLN HE21 H 7.591 0.030 2 340 38 38 GLN HE22 H 6.843 0.030 2 341 38 38 GLN C C 176.946 0.300 1 342 38 38 GLN CA C 57.983 0.300 1 343 38 38 GLN CB C 29.284 0.300 1 344 38 38 GLN CG C 34.486 0.300 1 345 38 38 GLN N N 115.042 0.300 1 346 38 38 GLN NE2 N 111.310 0.300 1 347 39 39 ALA H H 8.111 0.030 1 348 39 39 ALA HA H 4.546 0.030 1 349 39 39 ALA HB H 1.448 0.030 1 350 39 39 ALA C C 175.508 0.300 1 351 39 39 ALA CA C 52.382 0.300 1 352 39 39 ALA CB C 19.791 0.300 1 353 39 39 ALA N N 119.891 0.300 1 354 40 40 GLY H H 7.595 0.030 1 355 40 40 GLY HA2 H 3.959 0.030 2 356 40 40 GLY HA3 H 4.281 0.030 2 357 40 40 GLY C C 178.389 0.300 1 358 40 40 GLY CA C 45.019 0.300 1 359 40 40 GLY N N 105.338 0.300 1 360 41 41 PRO HA H 4.343 0.030 1 361 41 41 PRO HB2 H 2.032 0.030 2 362 41 41 PRO HB3 H 2.244 0.030 2 363 41 41 PRO HG2 H 2.058 0.030 2 364 41 41 PRO HG3 H 2.298 0.030 2 365 41 41 PRO HD2 H 3.583 0.030 2 366 41 41 PRO HD3 H 3.745 0.030 2 367 41 41 PRO C C 175.576 0.300 1 368 41 41 PRO CA C 63.748 0.300 1 369 41 41 PRO CB C 31.340 0.300 1 370 41 41 PRO CG C 28.381 0.300 1 371 41 41 PRO CD C 49.359 0.300 1 372 42 42 VAL H H 6.752 0.030 1 373 42 42 VAL HA H 3.480 0.030 1 374 42 42 VAL HB H 1.040 0.030 1 375 42 42 VAL HG1 H -0.527 0.030 2 376 42 42 VAL HG2 H 0.462 0.030 2 377 42 42 VAL C C 175.729 0.300 1 378 42 42 VAL CA C 62.208 0.300 1 379 42 42 VAL CB C 34.486 0.300 1 380 42 42 VAL CG1 C 21.253 0.300 2 381 42 42 VAL CG2 C 21.920 0.300 2 382 42 42 VAL N N 127.296 0.300 1 383 43 43 VAL H H 8.850 0.030 1 384 43 43 VAL HA H 4.152 0.030 1 385 43 43 VAL HB H 1.691 0.030 1 386 43 43 VAL HG1 H 0.645 0.030 2 387 43 43 VAL HG2 H 0.773 0.030 2 388 43 43 VAL C C 175.245 0.300 1 389 43 43 VAL CA C 62.184 0.300 1 390 43 43 VAL CB C 33.413 0.300 1 391 43 43 VAL CG1 C 20.466 0.300 2 392 43 43 VAL CG2 C 21.020 0.300 2 393 43 43 VAL N N 121.834 0.300 1 394 44 44 ASN H H 7.098 0.030 1 395 44 44 ASN HA H 4.755 0.030 1 396 44 44 ASN HB2 H 2.774 0.030 2 397 44 44 ASN HB3 H 2.436 0.030 2 398 44 44 ASN HD21 H 6.811 0.030 2 399 44 44 ASN HD22 H 7.750 0.030 2 400 44 44 ASN C C 173.394 0.300 1 401 44 44 ASN CA C 53.773 0.300 1 402 44 44 ASN CB C 42.386 0.300 1 403 44 44 ASN N N 115.817 0.300 1 404 44 44 ASN ND2 N 113.301 0.300 1 405 45 45 THR H H 7.837 0.030 1 406 45 45 THR HA H 4.976 0.030 1 407 45 45 THR HB H 3.937 0.030 1 408 45 45 THR HG2 H 0.881 0.030 1 409 45 45 THR C C 172.684 0.300 1 410 45 45 THR CA C 60.754 0.300 1 411 45 45 THR CB C 72.278 0.300 1 412 45 45 THR CG2 C 22.523 0.300 1 413 45 45 THR N N 113.184 0.300 1 414 46 46 HIS H H 8.618 0.030 1 415 46 46 HIS HA H 5.033 0.030 1 416 46 46 HIS HB2 H 2.937 0.030 2 417 46 46 HIS HB3 H 3.048 0.030 2 418 46 46 HIS HD2 H 7.150 0.030 1 419 46 46 HIS HE1 H 7.711 0.030 1 420 46 46 HIS C C 173.872 0.300 1 421 46 46 HIS CA C 55.579 0.300 1 422 46 46 HIS CB C 33.724 0.300 1 423 46 46 HIS CD2 C 122.058 0.300 1 424 46 46 HIS CE1 C 138.936 0.300 1 425 46 46 HIS N N 119.391 0.300 1 426 47 47 MET H H 9.431 0.030 1 427 47 47 MET HA H 4.706 0.030 1 428 47 47 MET HB2 H 1.826 0.030 2 429 47 47 MET HB3 H 1.611 0.030 2 430 47 47 MET HG2 H 1.945 0.030 2 431 47 47 MET HG3 H 1.876 0.030 2 432 47 47 MET HE H 0.926 0.030 1 433 47 47 MET C C 172.233 0.300 1 434 47 47 MET CA C 52.229 0.300 1 435 47 47 MET CB C 35.160 0.300 1 436 47 47 MET CG C 31.524 0.300 1 437 47 47 MET CE C 15.628 0.300 1 438 47 47 MET N N 127.283 0.300 1 439 48 48 PRO HA H 4.132 0.030 1 440 48 48 PRO HB2 H 1.688 0.030 2 441 48 48 PRO HB3 H 2.398 0.030 2 442 48 48 PRO HG2 H 2.018 0.030 2 443 48 48 PRO HG3 H 2.100 0.030 2 444 48 48 PRO HD2 H 2.995 0.030 2 445 48 48 PRO HD3 H 3.306 0.030 2 446 48 48 PRO C C 176.509 0.300 1 447 48 48 PRO CA C 63.237 0.300 1 448 48 48 PRO CB C 32.313 0.300 1 449 48 48 PRO CG C 27.702 0.300 1 450 48 48 PRO CD C 50.657 0.300 1 451 49 49 LYS H H 8.616 0.030 1 452 49 49 LYS HA H 4.506 0.030 1 453 49 49 LYS HB2 H 1.325 0.030 2 454 49 49 LYS HB3 H 1.572 0.030 2 455 49 49 LYS HG2 H 1.451 0.030 2 456 49 49 LYS HG3 H 1.232 0.030 2 457 49 49 LYS HD2 H 1.511 0.030 2 458 49 49 LYS HD3 H 1.557 0.030 2 459 49 49 LYS HE2 H 3.077 0.030 1 460 49 49 LYS HE3 H 3.077 0.030 1 461 49 49 LYS C C 176.790 0.300 1 462 49 49 LYS CA C 54.288 0.300 1 463 49 49 LYS CB C 34.495 0.300 1 464 49 49 LYS CG C 24.560 0.300 1 465 49 49 LYS CD C 28.298 0.300 1 466 49 49 LYS CE C 42.324 0.300 1 467 49 49 LYS N N 121.495 0.300 1 468 50 50 ASP H H 8.512 0.030 1 469 50 50 ASP HA H 4.447 0.030 1 470 50 50 ASP HB2 H 3.065 0.030 2 471 50 50 ASP HB3 H 2.517 0.030 2 472 50 50 ASP C C 178.051 0.300 1 473 50 50 ASP CA C 54.633 0.300 1 474 50 50 ASP CB C 43.388 0.300 1 475 50 50 ASP N N 123.083 0.300 1 476 51 51 ARG H H 8.907 0.030 1 477 51 51 ARG HA H 4.035 0.030 1 478 51 51 ARG HB2 H 1.903 0.030 1 479 51 51 ARG HB3 H 1.903 0.030 1 480 51 51 ARG HG2 H 1.717 0.030 1 481 51 51 ARG HG3 H 1.717 0.030 1 482 51 51 ARG HD2 H 3.247 0.030 1 483 51 51 ARG HD3 H 3.247 0.030 1 484 51 51 ARG C C 176.815 0.300 1 485 51 51 ARG CA C 58.591 0.300 1 486 51 51 ARG CB C 30.350 0.300 1 487 51 51 ARG CG C 27.226 0.300 1 488 51 51 ARG CD C 43.314 0.300 1 489 51 51 ARG N N 127.049 0.300 1 490 52 52 VAL H H 8.562 0.030 1 491 52 52 VAL HA H 3.925 0.030 1 492 52 52 VAL HB H 2.250 0.030 1 493 52 52 VAL HG1 H 0.906 0.030 2 494 52 52 VAL HG2 H 0.991 0.030 2 495 52 52 VAL C C 178.376 0.300 1 496 52 52 VAL CA C 65.225 0.300 1 497 52 52 VAL CB C 32.176 0.300 1 498 52 52 VAL CG1 C 20.955 0.300 2 499 52 52 VAL CG2 C 22.110 0.300 2 500 52 52 VAL N N 119.408 0.300 1 501 53 53 THR H H 8.571 0.030 1 502 53 53 THR HA H 4.269 0.030 1 503 53 53 THR HB H 4.369 0.030 1 504 53 53 THR HG2 H 1.229 0.030 1 505 53 53 THR C C 177.219 0.300 1 506 53 53 THR CA C 62.516 0.300 1 507 53 53 THR CB C 70.591 0.300 1 508 53 53 THR CG2 C 21.210 0.300 1 509 53 53 THR N N 108.922 0.300 1 510 54 54 GLY H H 8.148 0.030 1 511 54 54 GLY HA2 H 4.146 0.030 2 512 54 54 GLY HA3 H 3.779 0.030 2 513 54 54 GLY C C 173.489 0.300 1 514 54 54 GLY CA C 45.955 0.300 1 515 54 54 GLY N N 110.010 0.300 1 516 55 55 GLN H H 7.805 0.030 1 517 55 55 GLN HA H 4.544 0.030 1 518 55 55 GLN HB2 H 1.794 0.030 2 519 55 55 GLN HB3 H 2.097 0.030 2 520 55 55 GLN HG2 H 2.310 0.030 1 521 55 55 GLN HG3 H 2.310 0.030 1 522 55 55 GLN HE21 H 6.814 0.030 2 523 55 55 GLN HE22 H 7.379 0.030 2 524 55 55 GLN C C 176.403 0.300 1 525 55 55 GLN CA C 54.370 0.300 1 526 55 55 GLN CB C 30.423 0.300 1 527 55 55 GLN CG C 33.579 0.300 1 528 55 55 GLN N N 118.416 0.300 1 529 55 55 GLN NE2 N 112.382 0.300 1 530 56 56 HIS H H 8.550 0.030 1 531 56 56 HIS HA H 4.917 0.030 1 532 56 56 HIS HB2 H 3.537 0.030 2 533 56 56 HIS HB3 H 2.862 0.030 2 534 56 56 HIS HD2 H 7.150 0.030 1 535 56 56 HIS HE1 H 7.304 0.030 1 536 56 56 HIS C C 175.192 0.300 1 537 56 56 HIS CA C 56.433 0.300 1 538 56 56 HIS CB C 29.915 0.300 1 539 56 56 HIS CD2 C 120.123 0.300 1 540 56 56 HIS CE1 C 138.936 0.300 1 541 56 56 HIS N N 120.530 0.300 1 542 57 57 GLN H H 9.146 0.030 1 543 57 57 GLN HA H 4.613 0.030 1 544 57 57 GLN HB2 H 2.681 0.030 2 545 57 57 GLN HB3 H 1.910 0.030 2 546 57 57 GLN HG2 H 2.251 0.030 2 547 57 57 GLN HG3 H 2.333 0.030 2 548 57 57 GLN HE21 H 7.052 0.030 2 549 57 57 GLN HE22 H 6.835 0.030 2 550 57 57 GLN C C 177.514 0.300 1 551 57 57 GLN CA C 55.169 0.300 1 552 57 57 GLN CB C 31.559 0.300 1 553 57 57 GLN CG C 35.054 0.300 1 554 57 57 GLN N N 119.219 0.300 1 555 57 57 GLN NE2 N 111.108 0.300 1 556 58 58 GLY H H 7.291 0.030 1 557 58 58 GLY HA2 H 4.103 0.030 2 558 58 58 GLY HA3 H 4.396 0.030 2 559 58 58 GLY C C 173.053 0.300 1 560 58 58 GLY CA C 45.914 0.300 1 561 59 59 TYR H H 7.039 0.030 1 562 59 59 TYR HA H 5.499 0.030 1 563 59 59 TYR HB2 H 2.664 0.030 2 564 59 59 TYR HB3 H 2.887 0.030 2 565 59 59 TYR HD1 H 6.533 0.030 1 566 59 59 TYR HD2 H 6.533 0.030 1 567 59 59 TYR HE1 H 6.770 0.030 1 568 59 59 TYR HE2 H 6.770 0.030 1 569 59 59 TYR C C 173.443 0.300 1 570 59 59 TYR CA C 54.977 0.300 1 571 59 59 TYR CB C 41.252 0.300 1 572 59 59 TYR CD1 C 133.726 0.300 1 573 59 59 TYR CD2 C 133.726 0.300 1 574 59 59 TYR CE1 C 117.827 0.300 1 575 59 59 TYR CE2 C 117.827 0.300 1 576 59 59 TYR N N 113.701 0.300 1 577 60 60 GLY H H 8.791 0.030 1 578 60 60 GLY HA2 H 3.302 0.030 2 579 60 60 GLY HA3 H 4.074 0.030 2 580 60 60 GLY C C 177.705 0.300 1 581 60 60 GLY CA C 45.130 0.300 1 582 60 60 GLY N N 106.279 0.300 1 583 61 61 PHE H H 8.810 0.030 1 584 61 61 PHE HA H 5.692 0.030 1 585 61 61 PHE HB2 H 2.807 0.030 2 586 61 61 PHE HB3 H 2.651 0.030 2 587 61 61 PHE HD1 H 7.146 0.030 1 588 61 61 PHE HD2 H 7.146 0.030 1 589 61 61 PHE HE1 H 7.503 0.030 1 590 61 61 PHE HE2 H 7.503 0.030 1 591 61 61 PHE HZ H 7.492 0.030 1 592 61 61 PHE C C 175.461 0.300 1 593 61 61 PHE CA C 55.839 0.300 1 594 61 61 PHE CB C 43.121 0.300 1 595 61 61 PHE CD1 C 132.038 0.300 1 596 61 61 PHE CD2 C 132.038 0.300 1 597 61 61 PHE CE1 C 131.176 0.300 1 598 61 61 PHE CE2 C 131.176 0.300 1 599 61 61 PHE CZ C 129.854 0.300 1 600 61 61 PHE N N 114.956 0.300 1 601 62 62 VAL H H 8.604 0.030 1 602 62 62 VAL HA H 4.122 0.030 1 603 62 62 VAL HB H 1.299 0.030 1 604 62 62 VAL HG1 H -0.028 0.030 2 605 62 62 VAL HG2 H -0.024 0.030 2 606 62 62 VAL C C 172.906 0.300 1 607 62 62 VAL CA C 61.435 0.300 1 608 62 62 VAL CB C 33.727 0.300 1 609 62 62 VAL CG1 C 21.698 0.300 2 610 62 62 VAL CG2 C 19.635 0.300 2 611 62 62 VAL N N 121.467 0.300 1 612 63 63 GLU H H 8.524 0.030 1 613 63 63 GLU HA H 4.775 0.030 1 614 63 63 GLU HB2 H 1.678 0.030 1 615 63 63 GLU HB3 H 1.678 0.030 1 616 63 63 GLU HG2 H 2.157 0.030 1 617 63 63 GLU HG3 H 2.157 0.030 1 618 63 63 GLU C C 174.999 0.300 1 619 63 63 GLU CA C 54.776 0.300 1 620 63 63 GLU CB C 32.424 0.300 1 621 63 63 GLU CG C 35.476 0.300 1 622 63 63 GLU N N 128.915 0.300 1 623 64 64 PHE H H 8.869 0.030 1 624 64 64 PHE HA H 4.976 0.030 1 625 64 64 PHE HB2 H 3.642 0.030 2 626 64 64 PHE HB3 H 3.070 0.030 2 627 64 64 PHE HD1 H 7.115 0.030 1 628 64 64 PHE HD2 H 7.115 0.030 1 629 64 64 PHE HE1 H 7.182 0.030 1 630 64 64 PHE HE2 H 7.182 0.030 1 631 64 64 PHE HZ H 7.312 0.030 1 632 64 64 PHE C C 174.986 0.300 1 633 64 64 PHE CA C 58.005 0.300 1 634 64 64 PHE CB C 42.449 0.300 1 635 64 64 PHE CD1 C 131.384 0.300 1 636 64 64 PHE CD2 C 131.384 0.300 1 637 64 64 PHE CE1 C 131.111 0.300 1 638 64 64 PHE CE2 C 131.111 0.300 1 639 64 64 PHE CZ C 129.310 0.300 1 640 64 64 PHE N N 126.051 0.300 1 641 65 65 LEU H H 8.264 0.030 1 642 65 65 LEU HA H 4.108 0.030 1 643 65 65 LEU HB2 H 1.847 0.030 2 644 65 65 LEU HB3 H 1.618 0.030 2 645 65 65 LEU HG H 1.630 0.030 1 646 65 65 LEU HD1 H 0.925 0.030 2 647 65 65 LEU HD2 H 0.953 0.030 2 648 65 65 LEU C C 177.219 0.300 1 649 65 65 LEU CA C 57.314 0.300 1 650 65 65 LEU CB C 43.309 0.300 1 651 65 65 LEU CG C 26.992 0.300 1 652 65 65 LEU CD1 C 24.758 0.300 2 653 65 65 LEU CD2 C 24.425 0.300 2 654 65 65 LEU N N 118.604 0.300 1 655 66 66 SER H H 8.155 0.030 1 656 66 66 SER HA H 4.920 0.030 1 657 66 66 SER HB2 H 3.842 0.030 2 658 66 66 SER HB3 H 4.103 0.030 2 659 66 66 SER C C 174.570 0.300 1 660 66 66 SER CA C 56.185 0.300 1 661 66 66 SER CB C 67.076 0.300 1 662 66 66 SER N N 109.621 0.300 1 663 67 67 GLU H H 9.263 0.030 1 664 67 67 GLU HA H 3.978 0.030 1 665 67 67 GLU HB2 H 1.945 0.030 1 666 67 67 GLU HB3 H 1.945 0.030 1 667 67 67 GLU HG2 H 2.319 0.030 2 668 67 67 GLU HG3 H 2.254 0.030 2 669 67 67 GLU C C 177.377 0.300 1 670 67 67 GLU CA C 59.546 0.300 1 671 67 67 GLU CB C 29.618 0.300 1 672 67 67 GLU CG C 36.136 0.300 1 673 67 67 GLU N N 125.470 0.300 1 674 68 68 GLU H H 8.649 0.030 1 675 68 68 GLU HA H 4.096 0.030 1 676 68 68 GLU HB2 H 1.929 0.030 2 677 68 68 GLU HB3 H 2.002 0.030 2 678 68 68 GLU HG2 H 2.297 0.030 2 679 68 68 GLU HG3 H 2.354 0.030 2 680 68 68 GLU C C 179.527 0.300 1 681 68 68 GLU CA C 59.898 0.300 1 682 68 68 GLU CB C 28.955 0.300 1 683 68 68 GLU CG C 36.813 0.300 1 684 68 68 GLU N N 118.219 0.300 1 685 69 69 ASP H H 7.376 0.030 1 686 69 69 ASP HA H 4.400 0.030 1 687 69 69 ASP HB2 H 2.814 0.030 2 688 69 69 ASP HB3 H 2.249 0.030 2 689 69 69 ASP C C 176.680 0.300 1 690 69 69 ASP CA C 56.986 0.300 1 691 69 69 ASP CB C 40.847 0.300 1 692 69 69 ASP N N 120.743 0.300 1 693 70 70 ALA H H 7.084 0.030 1 694 70 70 ALA HA H 3.461 0.030 1 695 70 70 ALA HB H 1.432 0.030 1 696 70 70 ALA C C 178.577 0.300 1 697 70 70 ALA CA C 54.944 0.300 1 698 70 70 ALA CB C 17.539 0.300 1 699 70 70 ALA N N 121.747 0.300 1 700 71 71 ASP H H 8.201 0.030 1 701 71 71 ASP HA H 4.346 0.030 1 702 71 71 ASP HB2 H 2.724 0.030 2 703 71 71 ASP HB3 H 2.572 0.030 2 704 71 71 ASP C C 179.390 0.300 1 705 71 71 ASP CA C 57.496 0.300 1 706 71 71 ASP CB C 40.385 0.300 1 707 71 71 ASP N N 116.455 0.300 1 708 72 72 TYR H H 7.789 0.030 1 709 72 72 TYR HA H 4.341 0.030 1 710 72 72 TYR HB2 H 3.216 0.030 2 711 72 72 TYR HB3 H 3.100 0.030 2 712 72 72 TYR HD1 H 7.302 0.030 1 713 72 72 TYR HD2 H 7.302 0.030 1 714 72 72 TYR HE1 H 6.796 0.030 1 715 72 72 TYR HE2 H 6.796 0.030 1 716 72 72 TYR C C 176.738 0.300 1 717 72 72 TYR CA C 60.854 0.300 1 718 72 72 TYR CB C 38.199 0.300 1 719 72 72 TYR CD1 C 133.026 0.300 1 720 72 72 TYR CD2 C 133.026 0.300 1 721 72 72 TYR CE1 C 118.089 0.300 1 722 72 72 TYR CE2 C 118.089 0.300 1 723 72 72 TYR N N 122.834 0.300 1 724 73 73 ALA H H 8.291 0.030 1 725 73 73 ALA HA H 3.609 0.030 1 726 73 73 ALA HB H 1.394 0.030 1 727 73 73 ALA C C 179.589 0.300 1 728 73 73 ALA CA C 55.290 0.300 1 729 73 73 ALA CB C 19.063 0.300 1 730 73 73 ALA N N 120.353 0.300 1 731 74 74 ILE H H 7.805 0.030 1 732 74 74 ILE HA H 3.372 0.030 1 733 74 74 ILE HB H 1.908 0.030 1 734 74 74 ILE HG12 H 1.889 0.030 2 735 74 74 ILE HG13 H 0.764 0.030 2 736 74 74 ILE HG2 H 0.982 0.030 1 737 74 74 ILE HD1 H 0.957 0.030 1 738 74 74 ILE C C 177.477 0.300 1 739 74 74 ILE CA C 65.826 0.300 1 740 74 74 ILE CB C 38.679 0.300 1 741 74 74 ILE CG1 C 30.216 0.300 1 742 74 74 ILE CG2 C 17.189 0.300 1 743 74 74 ILE CD1 C 15.115 0.300 1 744 74 74 ILE N N 117.188 0.300 1 745 75 75 LYS H H 7.238 0.030 1 746 75 75 LYS HA H 4.012 0.030 1 747 75 75 LYS HB2 H 1.922 0.030 2 748 75 75 LYS HB3 H 1.963 0.030 2 749 75 75 LYS HG2 H 1.344 0.030 2 750 75 75 LYS HG3 H 1.549 0.030 2 751 75 75 LYS HD2 H 1.722 0.030 1 752 75 75 LYS HD3 H 1.722 0.030 1 753 75 75 LYS HE2 H 2.996 0.030 2 754 75 75 LYS HE3 H 3.031 0.030 2 755 75 75 LYS C C 179.317 0.300 1 756 75 75 LYS CA C 59.403 0.300 1 757 75 75 LYS CB C 32.589 0.300 1 758 75 75 LYS CG C 25.024 0.300 1 759 75 75 LYS CD C 29.479 0.300 1 760 75 75 LYS CE C 42.185 0.300 1 761 75 75 LYS N N 117.715 0.300 1 762 76 76 ILE H H 7.819 0.030 1 763 76 76 ILE HA H 4.341 0.030 1 764 76 76 ILE HB H 1.678 0.030 1 765 76 76 ILE HG12 H 0.719 0.030 2 766 76 76 ILE HG13 H 0.871 0.030 2 767 76 76 ILE HG2 H 0.510 0.030 1 768 76 76 ILE HD1 H 0.493 0.030 1 769 76 76 ILE C C 177.472 0.300 1 770 76 76 ILE CA C 62.337 0.300 1 771 76 76 ILE CB C 39.248 0.300 1 772 76 76 ILE CG1 C 26.102 0.300 1 773 76 76 ILE CG2 C 17.747 0.300 1 774 76 76 ILE CD1 C 14.095 0.300 1 775 76 76 ILE N N 109.638 0.300 1 776 77 77 MET H H 8.361 0.030 1 777 77 77 MET HA H 4.749 0.030 1 778 77 77 MET HB2 H 2.071 0.030 2 779 77 77 MET HB3 H 1.732 0.030 2 780 77 77 MET HG2 H 1.913 0.030 2 781 77 77 MET HG3 H 2.269 0.030 2 782 77 77 MET HE H 1.257 0.030 1 783 77 77 MET C C 176.368 0.300 1 784 77 77 MET CA C 53.875 0.300 1 785 77 77 MET CB C 32.162 0.300 1 786 77 77 MET CG C 32.495 0.300 1 787 77 77 MET CE C 16.736 0.300 1 788 77 77 MET N N 117.480 0.300 1 789 78 78 ASP H H 6.977 0.030 1 790 78 78 ASP HA H 4.361 0.030 1 791 78 78 ASP HB2 H 2.596 0.030 2 792 78 78 ASP HB3 H 3.156 0.030 2 793 78 78 ASP C C 177.205 0.300 1 794 78 78 ASP CA C 57.835 0.300 1 795 78 78 ASP CB C 41.723 0.300 1 796 78 78 ASP N N 116.104 0.300 1 797 79 79 MET H H 8.547 0.030 1 798 79 79 MET HA H 4.241 0.030 1 799 79 79 MET HB2 H 2.226 0.030 2 800 79 79 MET HB3 H 2.466 0.030 2 801 79 79 MET HG2 H 2.427 0.030 2 802 79 79 MET HG3 H 2.609 0.030 2 803 79 79 MET HE H 2.041 0.030 1 804 79 79 MET C C 176.068 0.300 1 805 79 79 MET CA C 57.386 0.300 1 806 79 79 MET CB C 28.823 0.300 1 807 79 79 MET CG C 32.976 0.300 1 808 79 79 MET CE C 16.474 0.300 1 809 79 79 MET N N 117.618 0.300 1 810 80 80 ILE H H 7.468 0.030 1 811 80 80 ILE HA H 4.133 0.030 1 812 80 80 ILE HB H 1.916 0.030 1 813 80 80 ILE HG12 H 1.350 0.030 2 814 80 80 ILE HG13 H 1.461 0.030 2 815 80 80 ILE HG2 H 0.830 0.030 1 816 80 80 ILE HD1 H 0.781 0.030 1 817 80 80 ILE C C 174.977 0.300 1 818 80 80 ILE CA C 61.894 0.300 1 819 80 80 ILE CB C 38.061 0.300 1 820 80 80 ILE CG1 C 27.328 0.300 1 821 80 80 ILE CG2 C 17.786 0.300 1 822 80 80 ILE CD1 C 13.716 0.300 1 823 80 80 ILE N N 118.769 0.300 1 824 81 81 LYS H H 8.141 0.030 1 825 81 81 LYS HA H 4.578 0.030 1 826 81 81 LYS HB2 H 1.693 0.030 2 827 81 81 LYS HB3 H 1.166 0.030 2 828 81 81 LYS HG2 H 1.441 0.030 2 829 81 81 LYS HG3 H 0.854 0.030 2 830 81 81 LYS HD2 H 1.510 0.030 2 831 81 81 LYS HD3 H 1.485 0.030 2 832 81 81 LYS HE2 H 2.904 0.030 1 833 81 81 LYS HE3 H 2.904 0.030 1 834 81 81 LYS C C 176.274 0.300 1 835 81 81 LYS CA C 55.773 0.300 1 836 81 81 LYS CB C 33.771 0.300 1 837 81 81 LYS CG C 25.995 0.300 1 838 81 81 LYS CD C 29.366 0.300 1 839 81 81 LYS CE C 42.092 0.300 1 840 81 81 LYS N N 120.796 0.300 1 841 82 82 LEU H H 8.493 0.030 1 842 82 82 LEU HA H 4.478 0.030 1 843 82 82 LEU HB2 H 1.457 0.030 2 844 82 82 LEU HB3 H 1.517 0.030 2 845 82 82 LEU HG H 1.431 0.030 1 846 82 82 LEU HD1 H 0.800 0.030 2 847 82 82 LEU HD2 H 0.767 0.030 2 848 82 82 LEU C C 176.664 0.300 1 849 82 82 LEU CA C 53.966 0.300 1 850 82 82 LEU CB C 44.248 0.300 1 851 82 82 LEU CG C 26.992 0.300 1 852 82 82 LEU CD1 C 24.927 0.300 2 853 82 82 LEU CD2 C 24.222 0.300 2 854 82 82 LEU N N 124.395 0.300 1 855 83 83 TYR H H 9.256 0.030 1 856 83 83 TYR HA H 3.990 0.030 1 857 83 83 TYR HB2 H 3.273 0.030 2 858 83 83 TYR HB3 H 2.875 0.030 2 859 83 83 TYR HD1 H 6.919 0.030 1 860 83 83 TYR HD2 H 6.919 0.030 1 861 83 83 TYR HE1 H 6.620 0.030 1 862 83 83 TYR HE2 H 6.620 0.030 1 863 83 83 TYR C C 176.089 0.300 1 864 83 83 TYR CA C 59.921 0.300 1 865 83 83 TYR CB C 35.320 0.300 1 866 83 83 TYR CD1 C 132.790 0.300 1 867 83 83 TYR CD2 C 132.790 0.300 1 868 83 83 TYR CE1 C 118.278 0.300 1 869 83 83 TYR CE2 C 118.278 0.300 1 870 83 83 TYR N N 124.434 0.300 1 871 84 84 GLY H H 8.501 0.030 1 872 84 84 GLY HA2 H 4.211 0.030 2 873 84 84 GLY HA3 H 3.549 0.030 2 874 84 84 GLY C C 173.689 0.300 1 875 84 84 GLY CA C 45.377 0.300 1 876 84 84 GLY N N 101.668 0.300 1 877 85 85 LYS H H 7.577 0.030 1 878 85 85 LYS HA H 4.971 0.030 1 879 85 85 LYS HB2 H 1.804 0.030 2 880 85 85 LYS HB3 H 2.095 0.030 2 881 85 85 LYS HG2 H 1.504 0.030 2 882 85 85 LYS HG3 H 1.478 0.030 2 883 85 85 LYS HD2 H 1.684 0.030 2 884 85 85 LYS HD3 H 1.746 0.030 2 885 85 85 LYS HE2 H 3.061 0.030 1 886 85 85 LYS HE3 H 3.061 0.030 1 887 85 85 LYS C C 173.246 0.300 1 888 85 85 LYS CA C 53.011 0.300 1 889 85 85 LYS CB C 34.280 0.300 1 890 85 85 LYS CG C 24.664 0.300 1 891 85 85 LYS CD C 29.453 0.300 1 892 85 85 LYS CE C 42.121 0.300 1 893 85 85 LYS N N 121.739 0.300 1 894 86 86 PRO HA H 4.663 0.030 1 895 86 86 PRO HB2 H 1.895 0.030 2 896 86 86 PRO HB3 H 1.978 0.030 2 897 86 86 PRO HG2 H 2.230 0.030 1 898 86 86 PRO HG3 H 2.230 0.030 1 899 86 86 PRO HD2 H 3.751 0.030 2 900 86 86 PRO HD3 H 3.798 0.030 2 901 86 86 PRO C C 176.841 0.300 1 902 86 86 PRO CA C 61.878 0.300 1 903 86 86 PRO CB C 31.764 0.300 1 904 86 86 PRO CG C 27.354 0.300 1 905 86 86 PRO CD C 50.740 0.300 1 906 87 87 ILE H H 8.649 0.030 1 907 87 87 ILE HA H 4.935 0.030 1 908 87 87 ILE HB H 2.015 0.030 1 909 87 87 ILE HG12 H 1.407 0.030 2 910 87 87 ILE HG13 H 1.604 0.030 2 911 87 87 ILE HG2 H 0.897 0.030 1 912 87 87 ILE HD1 H 0.708 0.030 1 913 87 87 ILE C C 175.270 0.300 1 914 87 87 ILE CA C 60.009 0.300 1 915 87 87 ILE CB C 39.101 0.300 1 916 87 87 ILE CG1 C 24.831 0.300 1 917 87 87 ILE CG2 C 18.660 0.300 1 918 87 87 ILE CD1 C 13.938 0.300 1 919 87 87 ILE N N 120.459 0.300 1 920 88 88 ARG H H 8.066 0.030 1 921 88 88 ARG HA H 5.340 0.030 1 922 88 88 ARG HB2 H 1.678 0.030 2 923 88 88 ARG HB3 H 1.812 0.030 2 924 88 88 ARG HG2 H 1.729 0.030 2 925 88 88 ARG HG3 H 1.562 0.030 2 926 88 88 ARG HD2 H 3.291 0.030 1 927 88 88 ARG HD3 H 3.291 0.030 1 928 88 88 ARG C C 175.856 0.300 1 929 88 88 ARG CA C 52.172 0.300 1 930 88 88 ARG CB C 31.257 0.300 1 931 88 88 ARG CG C 25.906 0.300 1 932 88 88 ARG CD C 42.077 0.300 1 933 88 88 ARG N N 119.006 0.300 1 934 89 89 VAL H H 8.944 0.030 1 935 89 89 VAL HA H 5.365 0.030 1 936 89 89 VAL HB H 1.906 0.030 1 937 89 89 VAL HG1 H 1.069 0.030 2 938 89 89 VAL HG2 H 0.995 0.030 2 939 89 89 VAL C C 174.380 0.300 1 940 89 89 VAL CA C 60.428 0.300 1 941 89 89 VAL CB C 34.435 0.300 1 942 89 89 VAL CG1 C 22.490 0.300 2 943 89 89 VAL CG2 C 22.685 0.300 2 944 89 89 VAL N N 123.155 0.300 1 945 90 90 ASN H H 9.113 0.030 1 946 90 90 ASN HA H 5.006 0.030 1 947 90 90 ASN HB2 H 2.776 0.030 2 948 90 90 ASN HB3 H 2.935 0.030 2 949 90 90 ASN HD21 H 6.651 0.030 2 950 90 90 ASN HD22 H 7.482 0.030 2 951 90 90 ASN C C 173.973 0.300 1 952 90 90 ASN CA C 51.713 0.300 1 953 90 90 ASN CB C 42.572 0.300 1 954 90 90 ASN N N 121.797 0.300 1 955 90 90 ASN ND2 N 111.442 0.300 1 956 91 91 LYS H H 9.049 0.030 1 957 91 91 LYS HA H 4.375 0.030 1 958 91 91 LYS HB2 H 1.800 0.030 2 959 91 91 LYS HB3 H 2.151 0.030 2 960 91 91 LYS HG2 H 1.640 0.030 2 961 91 91 LYS HG3 H 1.711 0.030 2 962 91 91 LYS HD2 H 1.763 0.030 1 963 91 91 LYS HD3 H 1.763 0.030 1 964 91 91 LYS HE2 H 3.026 0.030 1 965 91 91 LYS HE3 H 3.026 0.030 1 966 91 91 LYS C C 177.710 0.300 1 967 91 91 LYS CA C 57.670 0.300 1 968 91 91 LYS CB C 31.764 0.300 1 969 91 91 LYS CG C 24.668 0.300 1 970 91 91 LYS CD C 28.204 0.300 1 971 91 91 LYS CE C 41.582 0.300 1 972 91 91 LYS N N 121.606 0.300 1 973 92 92 ALA H H 8.645 0.030 1 974 92 92 ALA HA H 4.295 0.030 1 975 92 92 ALA HB H 1.488 0.030 1 976 92 92 ALA C C 178.566 0.300 1 977 92 92 ALA CA C 55.030 0.300 1 978 92 92 ALA CB C 18.554 0.300 1 979 92 92 ALA N N 126.612 0.300 1 980 93 93 SER H H 8.580 0.030 1 981 93 93 SER HA H 4.249 0.030 1 982 93 93 SER HB2 H 3.918 0.030 2 983 93 93 SER HB3 H 3.778 0.030 2 984 93 93 SER C C 174.879 0.300 1 985 93 93 SER CA C 58.907 0.300 1 986 93 93 SER CB C 63.155 0.300 1 987 93 93 SER N N 112.432 0.300 1 988 94 94 ALA H H 7.673 0.030 1 989 94 94 ALA HA H 4.240 0.030 1 990 94 94 ALA HB H 1.342 0.030 1 991 94 94 ALA C C 177.708 0.300 1 992 94 94 ALA CA C 52.930 0.300 1 993 94 94 ALA CB C 18.975 0.300 1 994 94 94 ALA N N 124.219 0.300 1 995 95 95 HIS H H 7.837 0.030 1 996 95 95 HIS HA H 4.305 0.030 1 997 95 95 HIS HB2 H 2.766 0.030 2 998 95 95 HIS HB3 H 3.012 0.030 2 999 95 95 HIS HD2 H 6.822 0.030 1 1000 95 95 HIS HE1 H 7.421 0.030 1 1001 95 95 HIS C C 175.009 0.300 1 1002 95 95 HIS CA C 56.812 0.300 1 1003 95 95 HIS CB C 30.839 0.300 1 1004 95 95 HIS CD2 C 119.711 0.300 1 1005 95 95 HIS CE1 C 137.999 0.300 1 1006 95 95 HIS N N 117.930 0.300 1 1007 96 96 ASN H H 8.265 0.030 1 1008 96 96 ASN HA H 4.520 0.030 1 1009 96 96 ASN HB2 H 2.645 0.030 2 1010 96 96 ASN HB3 H 2.714 0.030 2 1011 96 96 ASN HD21 H 6.784 0.030 2 1012 96 96 ASN HD22 H 7.494 0.030 2 1013 96 96 ASN C C 177.219 0.300 1 1014 96 96 ASN CA C 53.419 0.300 1 1015 96 96 ASN CB C 38.569 0.300 1 1016 96 96 ASN N N 118.641 0.300 1 1017 96 96 ASN ND2 N 111.854 0.300 1 1018 98 98 ASN H H 8.250 0.030 1 1019 98 98 ASN HA H 4.635 0.030 1 1020 98 98 ASN HB2 H 2.678 0.030 2 1021 98 98 ASN HB3 H 2.799 0.030 2 1022 98 98 ASN HD21 H 6.871 0.030 2 1023 98 98 ASN HD22 H 7.525 0.030 2 1024 98 98 ASN C C 175.274 0.300 1 1025 98 98 ASN CA C 53.463 0.300 1 1026 98 98 ASN CB C 38.612 0.300 1 1027 98 98 ASN ND2 N 112.889 0.300 1 1028 99 99 LEU H H 8.031 0.030 1 1029 99 99 LEU HA H 4.307 0.030 1 1030 99 99 LEU HB2 H 1.552 0.030 2 1031 99 99 LEU HB3 H 1.609 0.030 2 1032 99 99 LEU HG H 1.536 0.030 1 1033 99 99 LEU HD1 H 0.768 0.030 2 1034 99 99 LEU HD2 H 0.845 0.030 2 1035 99 99 LEU C C 177.380 0.300 1 1036 99 99 LEU CA C 55.352 0.300 1 1037 99 99 LEU CB C 42.160 0.300 1 1038 99 99 LEU CG C 26.854 0.300 1 1039 99 99 LEU CD1 C 23.200 0.300 2 1040 99 99 LEU CD2 C 25.080 0.300 2 1041 99 99 LEU N N 122.065 0.300 1 1042 100 100 SER H H 8.151 0.030 1 1043 100 100 SER HA H 4.533 0.030 1 1044 100 100 SER HB2 H 3.859 0.030 2 1045 100 100 SER HB3 H 3.894 0.030 2 1046 100 100 SER C C 174.448 0.300 1 1047 100 100 SER CA C 58.358 0.300 1 1048 100 100 SER CB C 63.976 0.300 1 1049 100 100 SER N N 115.609 0.300 1 1050 101 101 GLY H H 8.187 0.030 1 1051 101 101 GLY HA2 H 4.064 0.030 2 1052 101 101 GLY HA3 H 4.014 0.030 2 1053 101 101 GLY CA C 44.662 0.300 1 1054 101 101 GLY N N 110.724 0.300 1 stop_ save_