data_50302 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Human beta-2 microglobulin D76N variant ; _BMRB_accession_number 50302 _BMRB_flat_file_name bmr50302.str _Entry_type original _Submission_date 2020-05-29 _Accession_date 2020-05-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Human beta-2 microglobulin D76N variant' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Smith Hugh I. . 2 Guthertz Nicolas . . 3 Cawood Emma E. . 4 Maya-Martinez Roberto . . 5 Breeze Alexander L. . 6 Radford Sheena E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 443 "13C chemical shifts" 350 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-07-13 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 16587 'Chemical shifts of a native-like folding intermediate of beta2-microglobulin' 19099 'Wild type human Beta-2 microglobulin pH 7.5' 19118 'Wild type human Beta-2 microglobulin bound to HLA' 19119 'Wild type human Beta-2 microglobulin bound to HLA' 19121 'Wild type human Beta-2 microglobulin bound to HLA' 25809 'Wild type Beta-2 microglobulin W60G' 27437 '1H, 13CA, 13CB and 15N chemical shift assignments of b2-microglobulin and a-chain of the neonatal Fc receptor' 3079 'Wild type human Beta-2 microglobulin' 5169 'Wild type Beta-2 microglobulin' 5783 'Wild type Beta-2 microglobulin' stop_ _Original_release_date 2020-05-29 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The role of the IT-state in D76N b2-microglobulin aggregation ; _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 Smith Hugh I. . 2 Guthertz Nicolas . . 3 Cawood Emma E. . 4 Maya-Martinez Roberto . . 5 Breeze Alexander L. . 6 Radford Sheena E. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _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 . loop_ _Keyword Amyloidosis D76N 'Dialysis Related Amyloidosis (DRA)' Folding Intermediate Microglobulin NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'Human beta-2 microglobulin D76N variant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Beta-2 microglobulin D76N' $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 entity_1 _Molecular_mass 11730.18 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Beta-2 microglobulin is proposed as regulator of the immune system' 'Beta-2 microglobulin provide structural assistance for HLA-1 receptor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; MIQRTPKIQVYSRHPAENGK SNFLNCYVSGFHPSDIEVDL LKNGERIEKVEHSDLSFSKD WSFYLLYYTEFTPTEKNEYA CRVNHVTLSQPKIVKWDRDM ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 ILE 3 2 GLN 4 3 ARG 5 4 THR 6 5 PRO 7 6 LYS 8 7 ILE 9 8 GLN 10 9 VAL 11 10 TYR 12 11 SER 13 12 ARG 14 13 HIS 15 14 PRO 16 15 ALA 17 16 GLU 18 17 ASN 19 18 GLY 20 19 LYS 21 20 SER 22 21 ASN 23 22 PHE 24 23 LEU 25 24 ASN 26 25 CYS 27 26 TYR 28 27 VAL 29 28 SER 30 29 GLY 31 30 PHE 32 31 HIS 33 32 PRO 34 33 SER 35 34 ASP 36 35 ILE 37 36 GLU 38 37 VAL 39 38 ASP 40 39 LEU 41 40 LEU 42 41 LYS 43 42 ASN 44 43 GLY 45 44 GLU 46 45 ARG 47 46 ILE 48 47 GLU 49 48 LYS 50 49 VAL 51 50 GLU 52 51 HIS 53 52 SER 54 53 ASP 55 54 LEU 56 55 SER 57 56 PHE 58 57 SER 59 58 LYS 60 59 ASP 61 60 TRP 62 61 SER 63 62 PHE 64 63 TYR 65 64 LEU 66 65 LEU 67 66 TYR 68 67 TYR 69 68 THR 70 69 GLU 71 70 PHE 72 71 THR 73 72 PRO 74 73 THR 75 74 GLU 76 75 LYS 77 76 ASN 78 77 GLU 79 78 TYR 80 79 ALA 81 80 CYS 82 81 ARG 83 82 VAL 84 83 ASN 85 84 HIS 86 85 VAL 87 86 THR 88 87 LEU 89 88 SER 90 89 GLN 91 90 PRO 92 91 LYS 93 92 ILE 94 93 VAL 95 94 LYS 96 95 TRP 97 96 ASP 98 97 ARG 99 98 ASP 100 99 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 4FXL 'Crystal structure of the D76N Beta-2 Microglobulin mutant' . . . . . PDB 5CSB 'The crystal structure of beta2-microglobulin D76N mutant at room temperature' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source_1 _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_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21(DE3) plasmid pINK-b2m stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'The protein sample is in sodium phosphate buffer pH 7.4' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 430 uM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 83.3 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 'Version 10.9' loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'CcpNmr Analysis' _Version 2.4.2 loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Oxford _Model Oxford _Field_strength 750 _Details ; TCI-cryoprobe; 1H-optimized triple resonance NMR inverse probe Bruker Avance III HD console ; save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(c)CH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(c)CH-TOCSY' _Sample_label $sample_1 save_ save_3D_(h)CCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (h)CCH-TOCSY' _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' 148 . mM pH 7.4 . pH pressure 1 . atm temperature 298.15 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 $software_3 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D HN(COCA)CB' '3D HN(CO)CA' '3D H(c)CH-TOCSY' '3D (h)CCH-TOCSY' 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 'Beta-2 microglobulin D76N' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 2 ILE HA H 4.167 0.009 1 2 1 2 ILE HB H 1.738 0.000 1 3 1 2 ILE HG12 H 1.089 0.000 2 4 1 2 ILE HG13 H 1.377 0.000 2 5 1 2 ILE HG2 H 0.809 0.000 1 6 1 2 ILE HD1 H 0.770 0.000 1 7 1 2 ILE C C 176.201 0.000 1 8 1 2 ILE CA C 61.004 0.024 1 9 1 2 ILE CB C 38.949 0.000 1 10 1 2 ILE CG1 C 27.145 0.010 1 11 1 2 ILE CG2 C 17.316 0.000 1 12 1 2 ILE CD1 C 12.952 0.000 1 13 2 3 GLN H H 8.432 0.005 1 14 2 3 GLN HA H 4.639 0.000 1 15 2 3 GLN HB2 H 2.072 0.007 1 16 2 3 GLN HB3 H 2.071 0.007 1 17 2 3 GLN HG2 H 2.341 0.000 2 18 2 3 GLN HG3 H 2.537 0.000 2 19 2 3 GLN C C 176.414 0.000 1 20 2 3 GLN CA C 55.945 0.015 1 21 2 3 GLN CB C 29.834 0.049 1 22 2 3 GLN CG C 34.129 0.001 1 23 2 3 GLN N N 123.526 0.037 1 24 3 4 ARG H H 9.470 0.008 1 25 3 4 ARG HA H 4.842 0.009 1 26 3 4 ARG HB2 H 2.257 0.000 1 27 3 4 ARG HB3 H 2.257 0.000 1 28 3 4 ARG HG2 H 1.725 0.000 1 29 3 4 ARG C C 175.780 0.000 1 30 3 4 ARG CA C 55.549 0.054 1 31 3 4 ARG CB C 34.437 0.000 1 32 3 4 ARG CG C 27.211 0.001 1 33 3 4 ARG CD C 43.845 0.000 1 34 3 4 ARG N N 123.054 0.036 1 35 4 5 THR H H 8.453 0.006 1 36 4 5 THR CA C 59.456 0.000 1 37 4 5 THR N N 120.078 0.099 1 38 5 6 PRO HA H 4.405 0.015 1 39 5 6 PRO HB2 H 1.520 0.010 1 40 5 6 PRO HB3 H 1.520 0.010 1 41 5 6 PRO HG2 H 1.100 0.000 2 42 5 6 PRO HG3 H 1.664 0.000 2 43 5 6 PRO C C 176.489 0.000 1 44 5 6 PRO CA C 62.702 0.058 1 45 5 6 PRO CB C 32.078 0.060 1 46 5 6 PRO CG C 26.968 0.000 1 47 5 6 PRO CD C 50.537 0.136 1 48 6 7 LYS H H 9.284 0.007 1 49 6 7 LYS HA H 4.487 0.015 1 50 6 7 LYS HB2 H 1.779 0.014 1 51 6 7 LYS HB3 H 1.779 0.014 1 52 6 7 LYS HG2 H 1.375 0.000 2 53 6 7 LYS HG3 H 1.424 0.000 2 54 6 7 LYS HD2 H 1.627 0.000 2 55 6 7 LYS HD3 H 1.617 0.000 2 56 6 7 LYS HE2 H 2.950 0.002 2 57 6 7 LYS HE3 H 2.948 0.000 2 58 6 7 LYS C C 176.708 0.000 1 59 6 7 LYS CA C 55.971 0.055 1 60 6 7 LYS CB C 32.878 0.053 1 61 6 7 LYS CG C 25.185 0.002 1 62 6 7 LYS CD C 29.098 0.019 1 63 6 7 LYS CE C 42.149 0.000 1 64 6 7 LYS N N 124.551 0.046 1 65 7 8 ILE H H 8.476 0.007 1 66 7 8 ILE HA H 4.732 0.014 1 67 7 8 ILE HB H 1.637 0.019 1 68 7 8 ILE HG12 H 1.423 0.000 1 69 7 8 ILE HG13 H 1.423 0.000 1 70 7 8 ILE HG2 H 0.748 0.000 1 71 7 8 ILE HD1 H 0.712 0.000 1 72 7 8 ILE C C 175.475 0.000 1 73 7 8 ILE CA C 61.422 0.046 1 74 7 8 ILE CB C 41.906 0.023 1 75 7 8 ILE CG1 C 27.874 0.000 1 76 7 8 ILE CG2 C 18.341 0.000 1 77 7 8 ILE CD1 C 15.217 0.001 1 78 7 8 ILE N N 124.626 0.061 1 79 8 9 GLN H H 9.054 0.008 1 80 8 9 GLN HA H 4.928 0.013 1 81 8 9 GLN HB2 H 2.232 0.000 2 82 8 9 GLN HB3 H 2.386 0.011 2 83 8 9 GLN HG2 H 2.417 0.000 1 84 8 9 GLN HG3 H 2.417 0.000 1 85 8 9 GLN C C 174.348 0.000 1 86 8 9 GLN CA C 55.006 0.014 1 87 8 9 GLN CB C 33.171 0.083 1 88 8 9 GLN CG C 34.359 0.000 1 89 8 9 GLN N N 127.122 0.027 1 90 9 10 VAL H H 9.138 0.004 1 91 9 10 VAL HA H 5.337 0.012 1 92 9 10 VAL HB H 2.049 0.000 1 93 9 10 VAL HG1 H 0.911 0.000 2 94 9 10 VAL HG2 H 0.967 0.000 2 95 9 10 VAL C C 175.774 0.000 1 96 9 10 VAL CA C 60.657 0.032 1 97 9 10 VAL CB C 34.109 0.000 1 98 9 10 VAL CG1 C 21.012 0.001 2 99 9 10 VAL CG2 C 24.153 0.001 2 100 9 10 VAL N N 125.454 0.042 1 101 10 11 TYR H H 8.485 0.007 1 102 10 11 TYR HA H 5.334 0.000 1 103 10 11 TYR HB2 H 3.186 0.000 2 104 10 11 TYR HB3 H 3.436 0.000 2 105 10 11 TYR C C 173.961 0.000 1 106 10 11 TYR CA C 56.268 0.000 1 107 10 11 TYR CB C 39.362 0.001 1 108 10 11 TYR N N 122.713 0.063 1 109 11 12 SER H H 9.405 0.007 1 110 11 12 SER HA H 5.309 0.000 1 111 11 12 SER HB2 H 3.672 0.000 2 112 11 12 SER HB3 H 4.442 0.000 2 113 11 12 SER C C 175.205 0.000 1 114 11 12 SER CA C 56.443 0.022 1 115 11 12 SER CB C 65.066 0.001 1 116 11 12 SER N N 116.778 0.051 1 117 12 13 ARG H H 8.881 0.005 1 118 12 13 ARG HA H 3.878 0.017 1 119 12 13 ARG HB2 H 1.721 0.000 2 120 12 13 ARG HB3 H 1.975 0.000 2 121 12 13 ARG C C 175.829 0.000 1 122 12 13 ARG CA C 59.253 0.037 1 123 12 13 ARG CB C 33.371 0.000 1 124 12 13 ARG CG C 25.293 0.000 1 125 12 13 ARG CD C 43.819 0.000 1 126 12 13 ARG N N 123.127 0.053 1 127 13 14 HIS H H 8.360 0.006 1 128 13 14 HIS CA C 52.575 0.000 1 129 13 14 HIS N N 114.975 0.029 1 130 14 15 PRO HA H 4.526 0.014 1 131 14 15 PRO HB2 H 1.955 0.000 2 132 14 15 PRO HB3 H 2.440 0.009 2 133 14 15 PRO HG2 H 1.930 0.000 1 134 14 15 PRO HG3 H 1.930 0.000 1 135 14 15 PRO HD2 H 3.699 0.000 1 136 14 15 PRO HD3 H 3.699 0.000 1 137 14 15 PRO C C 177.416 0.000 1 138 14 15 PRO CA C 64.068 0.099 1 139 14 15 PRO CB C 31.514 0.035 1 140 14 15 PRO CG C 28.033 0.000 1 141 14 15 PRO CD C 50.856 0.000 1 142 15 16 ALA H H 9.113 0.004 1 143 15 16 ALA HA H 4.119 0.000 1 144 15 16 ALA HB H 1.709 0.000 1 145 15 16 ALA C C 177.442 0.000 1 146 15 16 ALA CA C 53.235 0.001 1 147 15 16 ALA CB C 19.987 0.000 1 148 15 16 ALA N N 127.216 0.056 1 149 16 17 GLU H H 8.931 0.006 1 150 16 17 GLU HA H 4.394 0.014 1 151 16 17 GLU HB2 H 1.862 0.016 1 152 16 17 GLU HB3 H 1.862 0.016 1 153 16 17 GLU HG2 H 2.118 0.000 2 154 16 17 GLU HG3 H 2.162 0.000 2 155 16 17 GLU C C 175.743 0.000 1 156 16 17 GLU CA C 55.231 0.065 1 157 16 17 GLU CB C 32.758 0.014 1 158 16 17 GLU CG C 36.374 0.000 1 159 16 17 GLU N N 124.259 0.048 1 160 17 18 ASN H H 8.851 0.007 1 161 17 18 ASN HA H 4.544 0.000 1 162 17 18 ASN HB2 H 2.698 0.000 2 163 17 18 ASN HB3 H 2.820 0.000 2 164 17 18 ASN C C 177.987 0.000 1 165 17 18 ASN CA C 54.380 0.005 1 166 17 18 ASN CB C 37.272 0.001 1 167 17 18 ASN N N 123.216 0.065 1 168 18 19 GLY H H 8.939 0.005 1 169 18 19 GLY HA2 H 3.505 0.000 2 170 18 19 GLY HA3 H 4.202 0.000 2 171 18 19 GLY C C 173.884 0.000 1 172 18 19 GLY CA C 45.512 0.006 1 173 18 19 GLY N N 109.235 0.064 1 174 19 20 LYS H H 7.904 0.004 1 175 19 20 LYS HA H 4.673 0.010 1 176 19 20 LYS HB2 H 1.753 0.000 2 177 19 20 LYS HB3 H 1.814 0.000 2 178 19 20 LYS HG2 H 1.278 0.002 2 179 19 20 LYS HG3 H 1.334 0.000 2 180 19 20 LYS HD2 H 1.556 0.000 2 181 19 20 LYS HD3 H 1.623 0.000 2 182 19 20 LYS HE2 H 2.920 0.000 1 183 19 20 LYS HE3 H 2.920 0.000 1 184 19 20 LYS C C 175.891 0.000 1 185 19 20 LYS CA C 54.247 0.082 1 186 19 20 LYS CB C 33.772 0.002 1 187 19 20 LYS CG C 24.624 0.025 1 188 19 20 LYS CD C 28.776 0.001 1 189 19 20 LYS CE C 42.315 0.000 1 190 19 20 LYS N N 121.324 0.056 1 191 20 21 SER H H 8.445 0.005 1 192 20 21 SER HA H 4.267 0.013 1 193 20 21 SER HB2 H 3.710 0.000 2 194 20 21 SER HB3 H 3.752 0.000 2 195 20 21 SER C C 173.985 0.000 1 196 20 21 SER CA C 59.772 0.037 1 197 20 21 SER CB C 63.006 0.001 1 198 20 21 SER N N 119.954 0.072 1 199 21 22 ASN H H 8.985 0.008 1 200 21 22 ASN HA H 4.916 0.012 1 201 21 22 ASN HB2 H 2.562 0.000 2 202 21 22 ASN HB3 H 2.775 0.000 2 203 21 22 ASN C C 174.364 0.000 1 204 21 22 ASN CA C 51.325 0.034 1 205 21 22 ASN CB C 42.112 0.000 1 206 21 22 ASN N N 127.113 0.038 1 207 22 23 PHE H H 10.423 0.007 1 208 22 23 PHE HA H 5.422 0.018 1 209 22 23 PHE HB2 H 2.584 0.000 2 210 22 23 PHE HB3 H 2.682 0.000 2 211 22 23 PHE C C 175.510 0.000 1 212 22 23 PHE CA C 57.703 0.032 1 213 22 23 PHE CB C 43.385 0.000 1 214 22 23 PHE N N 119.843 0.057 1 215 23 24 LEU H H 9.007 0.007 1 216 23 24 LEU HA H 3.632 0.023 1 217 23 24 LEU HB2 H 0.825 0.000 1 218 23 24 LEU HB3 H 0.825 0.000 1 219 23 24 LEU C C 173.762 0.000 1 220 23 24 LEU CA C 53.296 0.038 1 221 23 24 LEU CB C 41.618 0.000 1 222 23 24 LEU CG C 26.017 0.000 1 223 23 24 LEU CD1 C 20.611 0.000 1 224 23 24 LEU CD2 C 20.611 0.000 1 225 23 24 LEU N N 127.095 0.044 1 226 24 25 ASN H H 8.196 0.008 1 227 24 25 ASN HA H 5.419 0.000 1 228 24 25 ASN HB3 H 1.850 0.000 2 229 24 25 ASN C C 173.997 0.000 1 230 24 25 ASN CA C 51.641 0.008 1 231 24 25 ASN CB C 41.668 0.001 1 232 24 25 ASN N N 121.602 0.060 1 233 25 26 CYS H H 9.659 0.008 1 234 25 26 CYS HA H 5.182 0.000 1 235 25 26 CYS HB2 H 2.562 0.000 2 236 25 26 CYS HB3 H 3.303 0.000 2 237 25 26 CYS C C 172.082 0.000 1 238 25 26 CYS CA C 53.939 0.014 1 239 25 26 CYS CB C 41.799 0.002 1 240 25 26 CYS N N 120.810 0.038 1 241 26 27 TYR H H 9.735 0.006 1 242 26 27 TYR HA H 4.870 0.000 1 243 26 27 TYR C C 175.027 0.000 1 244 26 27 TYR CA C 56.287 0.067 1 245 26 27 TYR CB C 34.104 0.000 1 246 26 27 TYR N N 129.725 0.044 1 247 27 28 VAL H H 8.890 0.014 1 248 27 28 VAL HA H 5.185 0.012 1 249 27 28 VAL HB H 1.959 0.000 1 250 27 28 VAL HG1 H 0.912 0.000 2 251 27 28 VAL HG2 H 0.741 0.000 2 252 27 28 VAL C C 174.898 0.000 1 253 27 28 VAL CA C 59.868 0.065 1 254 27 28 VAL CB C 33.552 0.000 1 255 27 28 VAL CG1 C 21.939 0.000 2 256 27 28 VAL CG2 C 23.606 0.001 2 257 27 28 VAL N N 128.975 0.064 1 258 28 29 SER H H 9.020 0.007 1 259 28 29 SER HA H 5.135 0.000 1 260 28 29 SER CA C 57.214 0.000 1 261 28 29 SER N N 117.513 0.049 1 262 29 30 GLY HA2 H 3.853 0.000 2 263 29 30 GLY HA3 H 4.119 0.000 2 264 29 30 GLY C C 174.002 0.000 1 265 29 30 GLY CA C 46.594 0.001 1 266 30 31 PHE H H 7.246 0.009 1 267 30 31 PHE HA H 4.884 0.014 1 268 30 31 PHE HB2 H 1.980 0.000 2 269 30 31 PHE HB3 H 2.338 0.000 2 270 30 31 PHE C C 174.941 0.000 1 271 30 31 PHE CA C 53.946 0.026 1 272 30 31 PHE CB C 41.964 0.000 1 273 30 31 PHE N N 111.136 0.047 1 274 31 32 HIS H H 8.704 0.006 1 275 31 32 HIS HA H 4.814 0.000 1 276 31 32 HIS HB2 H 3.107 0.000 1 277 31 32 HIS HB3 H 3.107 0.000 1 278 31 32 HIS CA C 57.964 0.000 1 279 31 32 HIS N N 119.750 0.032 1 280 32 33 PRO HB2 H 2.375 0.009 1 281 32 33 PRO HB3 H 2.375 0.009 1 282 32 33 PRO C C 177.293 0.000 1 283 32 33 PRO CA C 62.686 0.011 1 284 32 33 PRO CB C 35.140 0.027 1 285 32 33 PRO CD C 50.427 0.000 1 286 33 34 SER H H 8.367 0.003 1 287 33 34 SER HB2 H 3.313 0.001 2 288 33 34 SER HB3 H 3.564 0.000 2 289 33 34 SER C C 174.263 0.000 1 290 33 34 SER CA C 60.886 0.019 1 291 33 34 SER CB C 62.315 0.001 1 292 33 34 SER N N 112.253 0.030 1 293 34 35 ASP H H 7.269 0.006 1 294 34 35 ASP HA H 4.371 0.010 1 295 34 35 ASP HB2 H 2.318 0.000 2 296 34 35 ASP HB3 H 2.413 0.000 2 297 34 35 ASP C C 174.610 0.000 1 298 34 35 ASP CA C 55.016 0.058 1 299 34 35 ASP CB C 40.473 0.000 1 300 34 35 ASP N N 120.198 0.023 1 301 35 36 ILE H H 8.006 0.008 1 302 35 36 ILE HA H 4.558 0.010 1 303 35 36 ILE HB H 1.415 0.013 1 304 35 36 ILE HG12 H 0.659 0.000 2 305 35 36 ILE HG13 H 1.501 0.000 2 306 35 36 ILE HG2 H 0.581 0.000 1 307 35 36 ILE HD1 H -0.541 0.004 1 308 35 36 ILE C C 172.362 0.000 1 309 35 36 ILE CA C 60.942 0.021 1 310 35 36 ILE CB C 40.977 0.032 1 311 35 36 ILE CG1 C 28.849 0.000 1 312 35 36 ILE CG2 C 15.144 0.001 1 313 35 36 ILE CD1 C 13.001 0.008 1 314 35 36 ILE N N 123.699 0.043 1 315 36 37 GLU H H 8.043 0.005 1 316 36 37 GLU HA H 4.599 0.000 1 317 36 37 GLU HB2 H 1.741 0.000 2 318 36 37 GLU HB3 H 1.923 0.000 2 319 36 37 GLU C C 174.833 0.000 1 320 36 37 GLU CA C 55.030 0.014 1 321 36 37 GLU CB C 32.696 0.000 1 322 36 37 GLU N N 125.525 0.131 1 323 37 38 VAL H H 8.038 0.007 1 324 37 38 VAL HA H 4.632 0.013 1 325 37 38 VAL HB H 0.381 0.000 1 326 37 38 VAL HG1 H 0.230 0.000 2 327 37 38 VAL HG2 H 0.476 0.000 2 328 37 38 VAL C C 173.987 0.000 1 329 37 38 VAL CA C 60.778 0.031 1 330 37 38 VAL CB C 34.150 0.000 1 331 37 38 VAL CG1 C 21.598 0.000 1 332 37 38 VAL CG2 C 21.598 0.002 1 333 37 38 VAL N N 125.193 0.098 1 334 38 39 ASP H H 8.867 0.007 1 335 38 39 ASP HA H 4.975 0.000 1 336 38 39 ASP HB2 H 2.189 0.000 2 337 38 39 ASP HB3 H 2.432 0.000 2 338 38 39 ASP C C 174.901 0.000 1 339 38 39 ASP CA C 52.697 0.004 1 340 38 39 ASP CB C 46.108 0.001 1 341 38 39 ASP N N 122.588 0.030 1 342 39 40 LEU H H 9.119 0.007 1 343 39 40 LEU HA H 5.007 0.010 1 344 39 40 LEU HB2 H 1.202 0.004 2 345 39 40 LEU HB3 H 1.657 0.000 2 346 39 40 LEU HG H 1.592 0.000 1 347 39 40 LEU HD1 H 0.728 0.012 2 348 39 40 LEU HD2 H 0.729 0.000 2 349 39 40 LEU C C 175.172 0.000 1 350 39 40 LEU CA C 53.625 0.060 1 351 39 40 LEU CB C 43.709 0.033 1 352 39 40 LEU CG C 26.109 0.000 1 353 39 40 LEU CD1 C 24.713 0.011 1 354 39 40 LEU N N 121.174 0.042 1 355 40 41 LEU H H 9.009 0.005 1 356 40 41 LEU HA H 5.000 0.012 1 357 40 41 LEU HB2 H 0.797 0.009 2 358 40 41 LEU HB3 H 1.606 0.000 2 359 40 41 LEU HG H 0.582 0.000 1 360 40 41 LEU HD1 H 0.372 0.003 2 361 40 41 LEU HD2 H 1.170 0.000 2 362 40 41 LEU C C 176.109 0.000 1 363 40 41 LEU CA C 52.861 0.074 1 364 40 41 LEU CB C 45.758 0.073 1 365 40 41 LEU CG C 26.041 0.001 1 366 40 41 LEU CD1 C 22.289 0.006 2 367 40 41 LEU CD2 C 26.694 0.001 2 368 40 41 LEU N N 120.027 0.031 1 369 41 42 LYS H H 8.859 0.008 1 370 41 42 LYS HA H 4.498 0.017 1 371 41 42 LYS HB2 H 1.464 0.017 2 372 41 42 LYS HB3 H 1.810 0.000 2 373 41 42 LYS HG2 H 0.728 0.000 2 374 41 42 LYS HG3 H 0.785 0.000 2 375 41 42 LYS HD2 H 1.634 0.000 1 376 41 42 LYS HD3 H 1.634 0.000 1 377 41 42 LYS HE2 H 2.864 0.003 1 378 41 42 LYS HE3 H 2.864 0.003 1 379 41 42 LYS C C 176.827 0.000 1 380 41 42 LYS CA C 54.348 0.012 1 381 41 42 LYS CB C 34.068 0.043 1 382 41 42 LYS CG C 24.697 0.000 1 383 41 42 LYS CD C 29.636 0.000 1 384 41 42 LYS CE C 41.689 0.055 1 385 41 42 LYS N N 120.814 0.038 1 386 42 43 ASN H H 9.747 0.006 1 387 42 43 ASN HA H 4.351 0.017 1 388 42 43 ASN HB2 H 2.934 0.000 1 389 42 43 ASN HB3 H 2.934 0.000 1 390 42 43 ASN C C 176.108 0.000 1 391 42 43 ASN CA C 54.346 0.011 1 392 42 43 ASN CB C 37.060 0.001 1 393 42 43 ASN N N 128.685 0.042 1 394 43 44 GLY H H 8.927 0.005 1 395 43 44 GLY HA2 H 4.165 0.000 2 396 43 44 GLY HA3 H 3.334 0.000 2 397 43 44 GLY C C 173.552 0.000 1 398 43 44 GLY CA C 45.517 0.005 1 399 43 44 GLY N N 102.576 0.047 1 400 44 45 GLU H H 7.855 0.009 1 401 44 45 GLU HA H 4.570 0.014 1 402 44 45 GLU HB2 H 1.962 0.000 2 403 44 45 GLU HB3 H 2.045 0.006 2 404 44 45 GLU HG2 H 2.159 0.000 2 405 44 45 GLU HG3 H 2.274 0.000 2 406 44 45 GLU C C 176.307 0.000 1 407 44 45 GLU CA C 54.304 0.065 1 408 44 45 GLU CB C 31.845 0.027 1 409 44 45 GLU CG C 35.906 0.000 1 410 44 45 GLU N N 120.897 0.040 1 411 45 46 ARG H H 8.765 0.004 1 412 45 46 ARG HA H 4.150 0.010 1 413 45 46 ARG HB2 H 1.605 0.000 2 414 45 46 ARG HB3 H 1.640 0.000 2 415 45 46 ARG HG2 H 1.300 0.000 2 416 45 46 ARG HG3 H 1.515 0.000 2 417 45 46 ARG HD2 H 3.127 0.000 1 418 45 46 ARG HD3 H 3.127 0.000 1 419 45 46 ARG C C 176.917 0.000 1 420 45 46 ARG CA C 57.780 0.034 1 421 45 46 ARG CB C 30.626 0.000 1 422 45 46 ARG CG C 27.904 0.000 1 423 45 46 ARG CD C 43.498 0.000 1 424 45 46 ARG N N 124.519 0.037 1 425 46 47 ILE H H 8.872 0.006 1 426 46 47 ILE HA H 3.965 0.013 1 427 46 47 ILE HB H 1.514 0.011 1 428 46 47 ILE HG12 H 1.005 0.000 2 429 46 47 ILE HG13 H 1.681 0.000 2 430 46 47 ILE HG2 H 0.958 0.001 1 431 46 47 ILE HD1 H 0.811 0.003 1 432 46 47 ILE C C 176.530 0.000 1 433 46 47 ILE CA C 61.984 0.030 1 434 46 47 ILE CB C 38.841 0.019 1 435 46 47 ILE CG1 C 28.310 0.000 1 436 46 47 ILE CG2 C 17.753 0.002 1 437 46 47 ILE CD1 C 13.726 0.012 1 438 46 47 ILE N N 128.698 0.041 1 439 47 48 GLU H H 8.563 0.005 1 440 47 48 GLU HA H 4.170 0.018 1 441 47 48 GLU HB2 H 2.006 0.003 2 442 47 48 GLU HB3 H 2.103 0.000 2 443 47 48 GLU HG2 H 2.238 0.000 2 444 47 48 GLU HG3 H 2.354 0.000 2 445 47 48 GLU C C 177.611 0.000 1 446 47 48 GLU CA C 58.651 0.004 1 447 47 48 GLU CB C 30.545 0.029 1 448 47 48 GLU CG C 36.423 0.001 1 449 47 48 GLU N N 126.426 0.077 1 450 48 49 LYS H H 8.111 0.005 1 451 48 49 LYS HA H 4.511 0.000 1 452 48 49 LYS HB2 H 1.782 0.010 2 453 48 49 LYS HB3 H 1.957 0.000 2 454 48 49 LYS HG2 H 1.362 0.000 2 455 48 49 LYS HG3 H 1.423 0.000 2 456 48 49 LYS HD2 H 1.702 0.000 1 457 48 49 LYS HD3 H 1.702 0.000 1 458 48 49 LYS HE2 H 3.003 0.000 1 459 48 49 LYS HE3 H 3.003 0.000 1 460 48 49 LYS C C 175.154 0.000 1 461 48 49 LYS CA C 55.891 0.011 1 462 48 49 LYS CB C 30.875 0.041 1 463 48 49 LYS CG C 24.853 0.000 1 464 48 49 LYS CD C 29.090 0.001 1 465 48 49 LYS CE C 42.134 0.000 1 466 48 49 LYS N N 119.346 0.095 1 467 49 50 VAL H H 7.934 0.012 1 468 49 50 VAL HA H 4.365 0.010 1 469 49 50 VAL HB H 2.133 0.000 1 470 49 50 VAL HG1 H 1.013 0.000 2 471 49 50 VAL HG2 H 1.083 0.000 2 472 49 50 VAL C C 175.303 0.000 1 473 49 50 VAL CA C 61.039 0.037 1 474 49 50 VAL CB C 34.664 0.001 1 475 49 50 VAL CG1 C 21.448 0.001 2 476 49 50 VAL CG2 C 22.445 0.001 2 477 49 50 VAL N N 122.222 0.038 1 478 50 51 GLU H H 8.476 0.007 1 479 50 51 GLU HA H 4.483 0.000 1 480 50 51 GLU HB2 H 0.743 0.015 2 481 50 51 GLU HB3 H 1.580 0.012 2 482 50 51 GLU HG2 H 2.043 0.000 2 483 50 51 GLU HG3 H 2.059 0.000 2 484 50 51 GLU C C 174.586 0.000 1 485 50 51 GLU CA C 54.426 0.005 1 486 50 51 GLU CB C 32.473 0.032 1 487 50 51 GLU CG C 36.248 0.000 1 488 50 51 GLU N N 125.316 0.056 1 489 51 52 HIS H H 8.149 0.005 1 490 51 52 HIS HA H 5.534 0.000 1 491 51 52 HIS HB2 H 1.998 0.000 2 492 51 52 HIS HB3 H 2.441 0.000 2 493 51 52 HIS C C 175.723 0.000 1 494 51 52 HIS CA C 53.728 0.003 1 495 51 52 HIS CB C 30.582 0.000 1 496 51 52 HIS N N 111.818 0.043 1 497 52 53 SER H H 9.181 0.004 1 498 52 53 SER C C 174.934 0.000 1 499 52 53 SER CA C 57.638 0.055 1 500 52 53 SER CB C 65.609 0.000 1 501 52 53 SER N N 116.909 0.050 1 502 53 54 ASP H H 8.685 0.008 1 503 53 54 ASP HA H 4.781 0.012 1 504 53 54 ASP HB2 H 2.553 0.000 2 505 53 54 ASP HB3 H 2.731 0.000 2 506 53 54 ASP C C 177.446 0.000 1 507 53 54 ASP CA C 54.701 0.048 1 508 53 54 ASP CB C 40.930 0.032 1 509 53 54 ASP N N 120.010 0.115 1 510 54 55 LEU H H 8.860 0.004 1 511 54 55 LEU HA H 4.339 0.013 1 512 54 55 LEU HB2 H 1.679 0.017 2 513 54 55 LEU HB3 H 1.839 0.012 2 514 54 55 LEU HG H 1.71 0.001 1 515 54 55 LEU HD1 H 0.866 0.003 2 516 54 55 LEU HD2 H 1.069 0.000 2 517 54 55 LEU C C 176.911 0.000 1 518 54 55 LEU CA C 56.684 0.071 1 519 54 55 LEU CB C 42.643 0.059 1 520 54 55 LEU CG C 27.002 0.001 1 521 54 55 LEU CD1 C 25.830 0.058 2 522 54 55 LEU CD2 C 24.137 0.000 2 523 54 55 LEU N N 126.175 0.140 1 524 55 56 SER H H 8.120 0.015 1 525 55 56 SER HA H 4.646 0.000 1 526 55 56 SER HB2 H 4.099 0.000 2 527 55 56 SER HB3 H 4.471 0.000 2 528 55 56 SER C C 171.367 0.000 1 529 55 56 SER CA C 57.518 0.029 1 530 55 56 SER CB C 65.658 0.005 1 531 55 56 SER N N 122.385 0.089 1 532 56 57 PHE H H 8.182 0.002 1 533 56 57 PHE CA C 56.116 0.000 1 534 56 57 PHE N N 119.216 0.062 1 535 57 58 SER C C 174.997 0.000 1 536 58 59 LYS H H 7.478 0.014 1 537 58 59 LYS C C 177.061 0.000 1 538 58 59 LYS N N 112.888 0.040 1 539 59 60 ASP H H 7.730 0.009 1 540 59 60 ASP N N 116.501 0.052 1 541 62 63 PHE C C 174.972 0.000 1 542 62 63 PHE CA C 58.612 0.000 1 543 63 64 TYR H H 8.231 0.007 1 544 63 64 TYR HA H 5.445 0.000 1 545 63 64 TYR HB2 H 3.205 0.000 1 546 63 64 TYR HB3 H 3.205 0.000 1 547 63 64 TYR C C 174.694 0.000 1 548 63 64 TYR CA C 56.502 0.235 1 549 63 64 TYR CB C 40.867 0.000 1 550 63 64 TYR N N 111.555 0.098 1 551 64 65 LEU H H 9.207 0.005 1 552 64 65 LEU HA H 3.619 0.000 1 553 64 65 LEU HB2 H 0.787 0.001 1 554 64 65 LEU HB3 H 0.787 0.001 1 555 64 65 LEU C C 173.039 0.000 1 556 64 65 LEU CA C 55.757 0.023 1 557 64 65 LEU CB C 41.576 0.017 1 558 64 65 LEU CG C 25.992 0.000 1 559 64 65 LEU CD1 C 20.585 0.000 1 560 64 65 LEU CD2 C 20.585 0.000 1 561 64 65 LEU N N 119.927 0.034 1 562 65 66 LEU H H 8.203 0.008 1 563 65 66 LEU HA H 5.473 0.011 1 564 65 66 LEU HB2 H 1.611 0.000 2 565 65 66 LEU HB3 H 2.000 0.003 2 566 65 66 LEU HG H 1.045 0.001 1 567 65 66 LEU HD1 H 0.780 0.000 2 568 65 66 LEU HD2 H 1.547 0.000 2 569 65 66 LEU C C 175.697 0.000 1 570 65 66 LEU CA C 54.034 0.045 1 571 65 66 LEU CB C 46.726 0.013 1 572 65 66 LEU CG C 23.799 0.020 1 573 65 66 LEU CD1 C 25.812 0.001 2 574 65 66 LEU CD2 C 27.965 0.001 2 575 65 66 LEU N N 122.112 0.064 1 576 66 67 TYR H H 9.148 0.006 1 577 66 67 TYR HA H 5.393 0.000 1 578 66 67 TYR HB2 H 2.661 0.000 2 579 66 67 TYR HB3 H 3.070 0.000 2 580 66 67 TYR C C 175.596 0.000 1 581 66 67 TYR CA C 56.972 0.030 1 582 66 67 TYR CB C 41.986 0.000 1 583 66 67 TYR N N 127.130 0.119 1 584 67 68 TYR H H 8.967 0.009 1 585 67 68 TYR HA H 6.001 0.000 1 586 67 68 TYR HB2 H 2.629 0.000 2 587 67 68 TYR HB3 H 3.256 0.000 2 588 67 68 TYR C C 174.173 0.000 1 589 67 68 TYR CA C 55.984 0.002 1 590 67 68 TYR CB C 41.101 0.000 1 591 67 68 TYR N N 116.673 0.042 1 592 68 69 THR H H 8.322 0.006 1 593 68 69 THR HA H 4.871 0.015 1 594 68 69 THR HB H 4.114 0.014 1 595 68 69 THR HG2 H 0.929 0.000 1 596 68 69 THR C C 172.007 0.000 1 597 68 69 THR CA C 60.169 0.047 1 598 68 69 THR CB C 70.135 0.041 1 599 68 69 THR CG2 C 19.056 0.000 1 600 68 69 THR N N 111.832 0.048 1 601 69 70 GLU H H 8.577 0.006 1 602 69 70 GLU HA H 4.228 0.014 1 603 69 70 GLU HB2 H 1.707 0.000 2 604 69 70 GLU HB3 H 1.830 0.017 2 605 69 70 GLU HG2 H 1.881 0.000 1 606 69 70 GLU HG3 H 1.881 0.000 1 607 69 70 GLU C C 176.330 0.000 1 608 69 70 GLU CA C 56.787 0.016 1 609 69 70 GLU CB C 29.920 0.122 1 610 69 70 GLU CG C 36.166 0.001 1 611 69 70 GLU N N 130.195 0.036 1 612 70 71 PHE H H 8.767 0.010 1 613 70 71 PHE HA H 4.828 0.000 1 614 70 71 PHE HB2 H 2.678 0.000 2 615 70 71 PHE HB3 H 2.837 0.000 2 616 70 71 PHE C C 172.318 0.000 1 617 70 71 PHE CA C 55.331 0.019 1 618 70 71 PHE CB C 41.042 0.000 1 619 70 71 PHE N N 125.873 0.100 1 620 71 72 THR H H 8.232 0.012 1 621 71 72 THR CA C 58.498 0.000 1 622 71 72 THR N N 117.251 0.118 1 623 72 73 PRO HA H 4.508 0.000 1 624 72 73 PRO HB2 H 2.186 0.000 2 625 72 73 PRO HB3 H 2.330 0.000 2 626 72 73 PRO C C 175.746 0.000 1 627 73 74 THR H H 7.889 0.012 1 628 73 74 THR HA H 4.663 0.000 1 629 73 74 THR N N 111.217 0.089 1 630 74 75 GLU H H 9.134 0.001 1 631 74 75 GLU HA H 4.202 0.000 1 632 74 75 GLU HB2 H 2.091 0.000 1 633 74 75 GLU N N 120.370 0.065 1 634 75 76 LYS H H 8.030 0.004 1 635 75 76 LYS HA H 4.356 0.000 1 636 75 76 LYS HB2 H 1.769 0.010 2 637 75 76 LYS HB3 H 1.929 0.010 2 638 75 76 LYS HG2 H 1.363 0.000 2 639 75 76 LYS HG3 H 1.410 0.000 2 640 75 76 LYS HD2 H 1.651 0.000 1 641 75 76 LYS HD3 H 1.651 0.000 1 642 75 76 LYS HE2 H 2.972 0.000 1 643 75 76 LYS HE3 H 2.972 0.000 1 644 75 76 LYS C C 176.806 0.000 1 645 75 76 LYS CA C 56.563 0.019 1 646 75 76 LYS CB C 32.965 0.030 1 647 75 76 LYS CG C 25.285 0.000 1 648 75 76 LYS CD C 29.091 0.000 1 649 75 76 LYS CE C 42.147 0.000 1 650 75 76 LYS N N 114.839 0.062 1 651 76 77 ASN H H 7.319 0.017 1 652 76 77 ASN HA H 5.221 0.000 1 653 76 77 ASN HB2 H 2.155 0.000 2 654 76 77 ASN HB3 H 2.972 0.000 2 655 76 77 ASN C C 174.645 0.000 1 656 76 77 ASN CA C 52.998 0.006 1 657 76 77 ASN CB C 40.875 0.000 1 658 76 77 ASN N N 116.755 0.049 1 659 77 78 GLU H H 8.522 0.013 1 660 77 78 GLU HA H 4.796 0.000 1 661 77 78 GLU HB2 H 1.936 0.005 2 662 77 78 GLU HB3 H 2.030 0.004 2 663 77 78 GLU HG2 H 2.098 0.000 2 664 77 78 GLU HG3 H 2.329 0.000 2 665 77 78 GLU C C 175.506 0.000 1 666 77 78 GLU CA C 54.893 0.004 1 667 77 78 GLU CB C 32.803 0.031 1 668 77 78 GLU CG C 36.611 0.000 1 669 77 78 GLU N N 122.204 0.037 1 670 78 79 TYR H H 9.570 0.006 1 671 78 79 TYR HA H 5.630 0.012 1 672 78 79 TYR HB2 H 2.796 0.000 2 673 78 79 TYR HB3 H 2.828 0.000 2 674 78 79 TYR C C 175.732 0.000 1 675 78 79 TYR CA C 56.783 0.046 1 676 78 79 TYR CB C 42.682 0.000 1 677 78 79 TYR N N 123.761 0.045 1 678 79 80 ALA H H 8.807 0.009 1 679 79 80 ALA HA H 5.067 0.000 1 680 79 80 ALA HB H 1.221 0.000 1 681 79 80 ALA C C 174.156 0.000 1 682 79 80 ALA CA C 51.116 0.001 1 683 79 80 ALA CB C 24.358 0.000 1 684 79 80 ALA N N 121.481 0.035 1 685 80 81 CYS H H 9.135 0.005 1 686 80 81 CYS HA H 5.149 0.000 1 687 80 81 CYS HB2 H 2.644 0.000 2 688 80 81 CYS HB3 H 3.065 0.000 2 689 80 81 CYS C C 171.779 0.000 1 690 80 81 CYS CA C 52.988 0.009 1 691 80 81 CYS CB C 43.472 0.000 1 692 80 81 CYS N N 119.850 0.043 1 693 81 82 ARG H H 9.450 0.008 1 694 81 82 ARG HA H 5.420 0.000 1 695 81 82 ARG HB2 H 1.176 0.020 2 696 81 82 ARG HB3 H 1.800 0.000 2 697 81 82 ARG C C 174.544 0.000 1 698 81 82 ARG CA C 53.859 0.010 1 699 81 82 ARG CB C 33.926 0.056 1 700 81 82 ARG CG C 26.372 0.000 1 701 81 82 ARG CD C 43.676 0.000 1 702 81 82 ARG N N 128.484 0.028 1 703 82 83 VAL H H 9.079 0.004 1 704 82 83 VAL HA H 4.950 0.011 1 705 82 83 VAL HB H 1.680 0.000 1 706 82 83 VAL HG1 H 0.576 0.000 2 707 82 83 VAL HG2 H 0.787 0.000 2 708 82 83 VAL C C 173.894 0.000 1 709 82 83 VAL CA C 60.388 0.040 1 710 82 83 VAL CB C 35.793 0.001 1 711 82 83 VAL CG1 C 21.531 0.000 2 712 82 83 VAL CG2 C 23.176 0.000 2 713 82 83 VAL N N 127.945 0.068 1 714 83 84 ASN H H 9.071 0.006 1 715 83 84 ASN HA H 5.220 0.000 1 716 83 84 ASN HB2 H 2.414 0.000 2 717 83 84 ASN HB3 H 2.825 0.000 2 718 83 84 ASN C C 173.424 0.000 1 719 83 84 ASN CA C 51.251 0.005 1 720 83 84 ASN CB C 41.610 0.000 1 721 83 84 ASN N N 123.592 0.039 1 722 84 85 HIS H H 7.739 0.012 1 723 84 85 HIS HA H 4.558 0.000 1 724 84 85 HIS HB2 H 2.431 0.000 2 725 84 85 HIS HB3 H 2.914 0.000 2 726 84 85 HIS C C 175.761 0.000 1 727 84 85 HIS CA C 57.078 0.007 1 728 84 85 HIS CB C 36.182 0.000 1 729 84 85 HIS N N 122.899 0.037 1 730 85 86 VAL H H 8.093 0.005 1 731 85 86 VAL HA H 3.973 0.010 1 732 85 86 VAL HB H 1.983 0.000 1 733 85 86 VAL HG1 H 0.587 0.000 2 734 85 86 VAL HG2 H 0.859 0.000 2 735 85 86 VAL C C 175.873 0.000 1 736 85 86 VAL CA C 64.509 0.016 1 737 85 86 VAL CB C 31.261 0.000 1 738 85 86 VAL CG1 C 19.574 0.001 2 739 85 86 VAL CG2 C 20.654 0.001 2 740 85 86 VAL N N 125.075 0.110 1 741 86 87 THR H H 7.529 0.006 1 742 86 87 THR HA H 4.163 0.012 1 743 86 87 THR HB H 4.533 0.000 1 744 86 87 THR HG2 H 1.465 0.000 1 745 86 87 THR C C 175.170 0.000 1 746 86 87 THR CA C 63.238 0.029 1 747 86 87 THR CB C 69.891 0.000 1 748 86 87 THR CG2 C 23.600 0.000 1 749 86 87 THR N N 110.666 0.054 1 750 87 88 LEU H H 8.113 0.015 1 751 87 88 LEU CA C 53.462 0.000 1 752 87 88 LEU N N 123.431 0.071 1 753 88 89 SER HA H 4.265 0.000 1 754 88 89 SER HB2 H 3.977 0.000 1 755 88 89 SER HB3 H 3.977 0.000 1 756 88 89 SER C C 174.668 0.000 1 757 88 89 SER CA C 60.506 0.002 1 758 88 89 SER CB C 63.094 0.000 1 759 89 90 GLN H H 7.544 0.007 1 760 89 90 GLN CA C 53.272 0.000 1 761 89 90 GLN N N 117.205 0.068 1 762 90 91 PRO HA H 4.497 0.016 1 763 90 91 PRO HB2 H 1.514 0.000 2 764 90 91 PRO HB3 H 1.826 0.011 2 765 90 91 PRO HG2 H 1.747 0.000 2 766 90 91 PRO HG3 H 1.989 0.004 2 767 90 91 PRO HD2 H 3.491 0.000 2 768 90 91 PRO HD3 H 3.718 0.000 2 769 90 91 PRO C C 176.416 0.000 1 770 90 91 PRO CA C 63.608 0.012 1 771 90 91 PRO CB C 31.895 0.057 1 772 90 91 PRO CG C 27.627 0.044 1 773 90 91 PRO CD C 50.029 0.000 1 774 91 92 LYS H H 8.808 0.005 1 775 91 92 LYS HA H 4.532 0.000 1 776 91 92 LYS HB2 H 1.627 0.015 2 777 91 92 LYS HB3 H 1.745 0.009 2 778 91 92 LYS HG2 H 1.300 0.001 2 779 91 92 LYS HG3 H 1.385 0.000 2 780 91 92 LYS HD2 H 1.665 0.000 1 781 91 92 LYS HD3 H 1.665 0.000 1 782 91 92 LYS HE2 H 2.945 0.000 2 783 91 92 LYS HE3 H 2.994 0.000 2 784 91 92 LYS C C 175.193 0.000 1 785 91 92 LYS CA C 55.092 0.009 1 786 91 92 LYS CB C 35.357 0.012 1 787 91 92 LYS CG C 25.426 0.031 1 788 91 92 LYS CD C 29.291 0.000 1 789 91 92 LYS CE C 42.063 0.000 1 790 91 92 LYS N N 125.524 0.056 1 791 92 93 ILE H H 8.596 0.006 1 792 92 93 ILE HA H 4.821 0.000 1 793 92 93 ILE HB H 1.682 0.012 1 794 92 93 ILE HG12 H 1.403 0.000 1 795 92 93 ILE HG13 H 1.403 0.000 1 796 92 93 ILE HG2 H 0.596 0.000 1 797 92 93 ILE HD1 H 0.732 0.003 1 798 92 93 ILE C C 176.370 0.000 1 799 92 93 ILE CA C 60.489 0.005 1 800 92 93 ILE CB C 38.860 0.020 1 801 92 93 ILE CG1 C 28.358 0.000 1 802 92 93 ILE CG2 C 18.320 0.000 1 803 92 93 ILE CD1 C 13.022 0.018 1 804 92 93 ILE N N 125.522 0.063 1 805 93 94 VAL H H 9.139 0.007 1 806 93 94 VAL HA H 4.313 0.013 1 807 93 94 VAL HB H 1.886 0.000 1 808 93 94 VAL HG1 H 0.899 0.000 2 809 93 94 VAL HG2 H 1.021 0.000 2 810 93 94 VAL C C 175.715 0.000 1 811 93 94 VAL CA C 61.487 0.032 1 812 93 94 VAL CB C 34.050 0.000 1 813 93 94 VAL CG1 C 21.616 0.000 1 814 93 94 VAL CG2 C 21.616 0.000 1 815 93 94 VAL N N 129.994 0.043 1 816 94 95 LYS H H 8.874 0.006 1 817 94 95 LYS HA H 4.416 0.010 1 818 94 95 LYS HB2 H 1.816 0.000 2 819 94 95 LYS HB3 H 1.856 0.000 2 820 94 95 LYS HG2 H 1.411 0.000 2 821 94 95 LYS HG3 H 1.527 0.005 2 822 94 95 LYS HD2 H 1.673 0.000 1 823 94 95 LYS HD3 H 1.673 0.000 1 824 94 95 LYS HE2 H 2.953 0.000 1 825 94 95 LYS HE3 H 2.953 0.000 1 826 94 95 LYS C C 176.760 0.000 1 827 94 95 LYS CA C 56.624 0.049 1 828 94 95 LYS CB C 33.495 0.000 1 829 94 95 LYS CG C 25.444 0.039 1 830 94 95 LYS CD C 29.427 0.000 1 831 94 95 LYS CE C 42.647 0.000 1 832 94 95 LYS N N 127.836 0.041 1 833 95 96 TRP H H 8.738 0.004 1 834 95 96 TRP HA H 4.666 0.000 1 835 95 96 TRP HB2 H 2.643 0.000 2 836 95 96 TRP HB3 H 3.503 0.000 2 837 95 96 TRP C C 175.039 0.000 1 838 95 96 TRP CA C 56.899 0.057 1 839 95 96 TRP CB C 28.291 0.000 1 840 95 96 TRP N N 122.424 0.038 1 841 96 97 ASP H H 8.503 0.006 1 842 96 97 ASP HA H 4.505 0.000 1 843 96 97 ASP HB2 H 2.475 0.000 2 844 96 97 ASP HB3 H 2.787 0.000 2 845 96 97 ASP C C 175.525 0.000 1 846 96 97 ASP CA C 53.109 0.004 1 847 96 97 ASP CB C 41.755 0.000 1 848 96 97 ASP N N 131.499 0.040 1 849 97 98 ARG H H 7.538 0.006 1 850 97 98 ARG HA H 3.396 0.012 1 851 97 98 ARG HB2 H 1.112 0.000 2 852 97 98 ARG HB3 H 1.410 0.013 2 853 97 98 ARG HG2 H 0.932 0.000 2 854 97 98 ARG HG3 H 1.147 0.000 2 855 97 98 ARG HD2 H 2.919 0.000 1 856 97 98 ARG HD3 H 2.919 0.000 1 857 97 98 ARG C C 176.194 0.000 1 858 97 98 ARG CA C 56.630 0.052 1 859 97 98 ARG CB C 29.918 0.030 1 860 97 98 ARG CG C 25.336 0.000 1 861 97 98 ARG CD C 43.589 0.001 1 862 97 98 ARG N N 120.997 0.100 1 863 98 99 ASP H H 8.257 0.006 1 864 98 99 ASP HA H 4.668 0.000 1 865 98 99 ASP HB2 H 2.613 0.000 2 866 98 99 ASP HB3 H 2.799 0.000 2 867 98 99 ASP C C 175.765 0.000 1 868 98 99 ASP CA C 54.701 0.003 1 869 98 99 ASP CB C 41.249 0.000 1 870 98 99 ASP N N 120.196 0.070 1 871 99 100 MET H H 7.628 0.012 1 872 99 100 MET HA H 4.276 0.000 1 873 99 100 MET HB2 H 2.011 0.000 2 874 99 100 MET HB3 H 2.150 0.000 2 875 99 100 MET HG2 H 2.516 0.000 2 876 99 100 MET HG3 H 2.567 0.000 2 877 99 100 MET CA C 57.289 0.035 1 878 99 100 MET CB C 34.088 0.000 1 879 99 100 MET CG C 32.464 0.000 1 880 99 100 MET N N 125.259 0.064 1 stop_ save_