data_34365 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solid-state NMR structure of outer membrane protein AlkL in DMPC lipid bilayers ; _BMRB_accession_number 34365 _BMRB_flat_file_name bmr34365.str _Entry_type original _Submission_date 2019-03-06 _Accession_date 2019-03-06 _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 Schubeis T. . . 2 Andreas L. B. . 3 Pintacuda G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 688 "13C chemical shifts" 591 "15N chemical shifts" 172 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-16 update BMRB 'update entry citation' 2020-03-16 original author 'original release' stop_ _Original_release_date 2020-03-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A beta-barrel for oil transport through lipid membranes: Dynamic NMR structures of AlkL ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32817429 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schubeis Tobias . . 2 'Le Marchand' Tanguy . . 3 Daday Csaba . . 4 Kopec Wojciech . . 5 'Tekwani Movellan' Kumar . . 6 Stanek Jan . . 7 Schwarzer Tom S. . 8 Castiglione Kathrin . . 9 'de Groot' Bert L. . 10 Pintacuda Guido . . 11 Andreas Loren B. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 117 _Journal_issue 35 _Journal_ISSN 1091-6490 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 21014 _Page_last 21021 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Outer membrane protein AlkL' _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 entity_1 _Molecular_mass 24087.912 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 219 _Mol_residue_sequence ; MNENYPAKSAGYNQGDWVAS FNFSKVYVGEELGDLNVGGG ALPNADVSIGNDTTLTFDIA YFVSSNIAVDFFVGVPARAK FQGEKSISSLGRVSEVDYGP AILSLQYHYDSFERLYPYVG VGVGRVLFFDKTDGALSSFD IKDKWAPAFQVGLRYDLGNS WMLNSDVRYIPFKTDVTGTL GPVPVSTKIEVDPFILSLGA SYVFKLAAALEHHHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 GLU 4 ASN 5 TYR 6 PRO 7 ALA 8 LYS 9 SER 10 ALA 11 GLY 12 TYR 13 ASN 14 GLN 15 GLY 16 ASP 17 TRP 18 VAL 19 ALA 20 SER 21 PHE 22 ASN 23 PHE 24 SER 25 LYS 26 VAL 27 TYR 28 VAL 29 GLY 30 GLU 31 GLU 32 LEU 33 GLY 34 ASP 35 LEU 36 ASN 37 VAL 38 GLY 39 GLY 40 GLY 41 ALA 42 LEU 43 PRO 44 ASN 45 ALA 46 ASP 47 VAL 48 SER 49 ILE 50 GLY 51 ASN 52 ASP 53 THR 54 THR 55 LEU 56 THR 57 PHE 58 ASP 59 ILE 60 ALA 61 TYR 62 PHE 63 VAL 64 SER 65 SER 66 ASN 67 ILE 68 ALA 69 VAL 70 ASP 71 PHE 72 PHE 73 VAL 74 GLY 75 VAL 76 PRO 77 ALA 78 ARG 79 ALA 80 LYS 81 PHE 82 GLN 83 GLY 84 GLU 85 LYS 86 SER 87 ILE 88 SER 89 SER 90 LEU 91 GLY 92 ARG 93 VAL 94 SER 95 GLU 96 VAL 97 ASP 98 TYR 99 GLY 100 PRO 101 ALA 102 ILE 103 LEU 104 SER 105 LEU 106 GLN 107 TYR 108 HIS 109 TYR 110 ASP 111 SER 112 PHE 113 GLU 114 ARG 115 LEU 116 TYR 117 PRO 118 TYR 119 VAL 120 GLY 121 VAL 122 GLY 123 VAL 124 GLY 125 ARG 126 VAL 127 LEU 128 PHE 129 PHE 130 ASP 131 LYS 132 THR 133 ASP 134 GLY 135 ALA 136 LEU 137 SER 138 SER 139 PHE 140 ASP 141 ILE 142 LYS 143 ASP 144 LYS 145 TRP 146 ALA 147 PRO 148 ALA 149 PHE 150 GLN 151 VAL 152 GLY 153 LEU 154 ARG 155 TYR 156 ASP 157 LEU 158 GLY 159 ASN 160 SER 161 TRP 162 MET 163 LEU 164 ASN 165 SER 166 ASP 167 VAL 168 ARG 169 TYR 170 ILE 171 PRO 172 PHE 173 LYS 174 THR 175 ASP 176 VAL 177 THR 178 GLY 179 THR 180 LEU 181 GLY 182 PRO 183 VAL 184 PRO 185 VAL 186 SER 187 THR 188 LYS 189 ILE 190 GLU 191 VAL 192 ASP 193 PRO 194 PHE 195 ILE 196 LEU 197 SER 198 LEU 199 GLY 200 ALA 201 SER 202 TYR 203 VAL 204 PHE 205 LYS 206 LEU 207 ALA 208 ALA 209 ALA 210 LEU 211 GLU 212 HIS 213 HIS 214 HIS 215 HIS 216 HIS 217 HIS 218 HIS 219 HIS 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 'Pseudomonas oleovorans' 301 Bacteria . Pseudomonas oleovorans alkL 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 liposome _Details '0.5 w/w [U-13C; U-15N] Outer membrane protein AlkL, Water' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 w/w '[U-13C; U-15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type liposome _Details '0.5 w/w [U-13C; U-15N; U-2H] Outer membrane protein AlkL, Water' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 w/w '[U-13C; U-15N; U-2H]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _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_2 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 1000 _Details '0.7 mm Rotor 111 kHz MAS' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 800 _Details '1.3 mm Rotor 60 kHz MAS' save_ ############################# # NMR applied experiments # ############################# save_3D_hCANH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hCANH' _Sample_label $sample_1 save_ save_3D_hCONH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hCONH' _Sample_label $sample_1 save_ save_3D_hcoCAcoNH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hcoCAcoNH' _Sample_label $sample_1 save_ save_3D_hcaCBcaNH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hcaCBcaNH' _Sample_label $sample_1 save_ save_3D_hcaCBcacoNH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hcaCBcacoNH' _Sample_label $sample_1 save_ save_3D_hNCAHa_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hNCAHa' _Sample_label $sample_1 save_ save_3D_hNcoCAHa_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hNcoCAHa' _Sample_label $sample_1 save_ save_3D_hCOCAHa_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hCOCAHa' _Sample_label $sample_1 save_ save_3D_hCOnCAHa_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hCOnCAHa' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_hCANH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hCANH' _Sample_label $sample_2 save_ save_3D_hCONH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hCONH' _Sample_label $sample_2 save_ save_3D_hcoCAcoNH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hcoCAcoNH' _Sample_label $sample_2 save_ save_3D_hCOcaNH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hCOcaNH' _Sample_label $sample_2 save_ save_3D_hNHH_BASS-SD_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hNHH BASS-SD' _Sample_label $sample_1 save_ save_3D_hNNH_BASS-SD_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hNNH BASS-SD' _Sample_label $sample_1 save_ save_3D_hCCH_BASS-SD_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hCCH BASS-SD' _Sample_label $sample_1 save_ save_3D_hNHH_RFDR_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hNHH RFDR' _Sample_label $sample_1 save_ save_3D_hCHH_RFDR_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hCHH RFDR' _Sample_label $sample_1 save_ save_4D_HNNH_RFDR_20 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HNNH RFDR' _Sample_label $sample_2 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' 20 . mM pH 7 . pH pressure 1 . atm temperature 303 . 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 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 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 ; We do not have stereospecific assignments. This means that all HB2/HB3 assignments as well as LEU CD1/CD2 type assignments are ambiguous. ; loop_ _Software_label $software_4 stop_ loop_ _Experiment_label '3D hCANH' '3D hCONH' '3D hcoCAcoNH' '3D hcaCBcaNH' '3D hcaCBcacoNH' '3D hNCAHa' '3D hNcoCAHa' '3D hCOCAHa' '3D hCOnCAHa' '3D HCCH-TOCSY' '3D hCOcaNH' '3D hNHH BASS-SD' '3D hNNH BASS-SD' '3D hCCH BASS-SD' '3D hNHH RFDR' '3D hCHH RFDR' '4D HNNH RFDR' stop_ loop_ _Sample_label $sample_1 $sample_2 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 11 11 GLY C C 172.840 0.000 . 2 12 12 TYR H H 7.595 0.054 . 3 12 12 TYR HA H 3.888 0.029 . 4 12 12 TYR HB2 H 1.129 0.000 . 5 12 12 TYR HB3 H 1.677 0.000 . 6 12 12 TYR C C 174.749 0.467 . 7 12 12 TYR CA C 55.799 0.096 . 8 12 12 TYR CB C 41.694 0.012 . 9 12 12 TYR N N 120.480 0.134 . 10 13 13 ASN H H 8.330 0.031 . 11 13 13 ASN HA H 4.497 0.021 . 12 13 13 ASN HB2 H 2.230 0.008 . 13 13 13 ASN HB3 H 2.324 0.010 . 14 13 13 ASN C C 173.117 0.079 . 15 13 13 ASN CA C 51.294 0.077 . 16 13 13 ASN CB C 42.617 0.117 . 17 13 13 ASN N N 118.531 0.065 . 18 14 14 GLN H H 8.086 0.033 . 19 14 14 GLN HA H 3.177 0.015 . 20 14 14 GLN HB2 H 1.460 0.006 . 21 14 14 GLN HB3 H 1.710 0.053 . 22 14 14 GLN C C 176.290 0.096 . 23 14 14 GLN CA C 57.478 0.074 . 24 14 14 GLN CB C 27.976 0.094 . 25 14 14 GLN CG C 33.477 0.067 . 26 14 14 GLN N N 119.397 0.076 . 27 15 15 GLY H H 8.780 0.023 . 28 15 15 GLY HA2 H 3.327 0.022 . 29 15 15 GLY HA3 H 4.074 0.014 . 30 15 15 GLY C C 173.434 0.071 . 31 15 15 GLY CA C 44.403 0.054 . 32 15 15 GLY N N 116.487 0.156 . 33 16 16 ASP H H 7.505 0.043 . 34 16 16 ASP HA H 4.310 0.019 . 35 16 16 ASP C C 174.876 0.167 . 36 16 16 ASP CA C 55.375 0.104 . 37 16 16 ASP CB C 40.868 0.136 . 38 16 16 ASP N N 120.679 0.152 . 39 17 17 TRP H H 8.185 0.062 . 40 17 17 TRP HA H 5.680 0.029 . 41 17 17 TRP HB2 H 2.909 0.024 . 42 17 17 TRP HB3 H 3.070 0.000 . 43 17 17 TRP C C 176.421 0.042 . 44 17 17 TRP CA C 55.480 0.158 . 45 17 17 TRP CB C 32.503 0.079 . 46 17 17 TRP N N 117.515 0.052 . 47 18 18 VAL H H 9.414 0.055 . 48 18 18 VAL HA H 5.097 0.104 . 49 18 18 VAL HB H 1.478 0.060 . 50 18 18 VAL HG1 H 0.608 0.000 . 51 18 18 VAL C C 176.411 0.056 . 52 18 18 VAL CA C 60.592 0.113 . 53 18 18 VAL CB C 34.965 0.023 . 54 18 18 VAL CG1 C 21.349 0.022 . 55 18 18 VAL CG2 C 23.113 0.000 . 56 18 18 VAL N N 119.338 0.236 . 57 19 19 ALA H H 9.290 0.026 . 58 19 19 ALA HA H 4.884 0.034 . 59 19 19 ALA HB H 1.420 0.018 . 60 19 19 ALA C C 174.534 0.103 . 61 19 19 ALA CA C 50.374 0.055 . 62 19 19 ALA CB C 21.545 0.126 . 63 19 19 ALA N N 134.411 0.124 . 64 20 20 SER H H 8.581 0.042 . 65 20 20 SER HA H 5.428 0.031 . 66 20 20 SER HB2 H 3.151 0.008 . 67 20 20 SER HB3 H 3.351 0.044 . 68 20 20 SER C C 171.205 0.162 . 69 20 20 SER CA C 57.523 0.059 . 70 20 20 SER CB C 64.889 0.071 . 71 20 20 SER N N 117.571 0.143 . 72 21 21 PHE H H 8.748 0.024 . 73 21 21 PHE HA H 5.048 0.020 . 74 21 21 PHE HB2 H 2.602 0.011 . 75 21 21 PHE HB3 H 2.901 0.018 . 76 21 21 PHE C C 173.716 0.104 . 77 21 21 PHE CA C 55.427 0.058 . 78 21 21 PHE CB C 42.030 0.179 . 79 21 21 PHE N N 122.974 0.116 . 80 22 22 ASN H H 8.536 0.040 . 81 22 22 ASN HA H 5.333 0.021 . 82 22 22 ASN HB2 H 2.006 0.004 . 83 22 22 ASN HB3 H 2.059 0.016 . 84 22 22 ASN C C 174.154 0.104 . 85 22 22 ASN CA C 52.665 0.068 . 86 22 22 ASN CB C 43.966 0.133 . 87 22 22 ASN N N 118.498 0.174 . 88 23 23 PHE H H 9.142 0.033 . 89 23 23 PHE HA H 4.646 0.013 . 90 23 23 PHE C C 175.318 0.135 . 91 23 23 PHE CA C 57.904 0.049 . 92 23 23 PHE CB C 40.392 0.000 . 93 23 23 PHE N N 120.880 0.198 . 94 24 24 SER H H 8.390 0.064 . 95 24 24 SER HA H 5.625 0.041 . 96 24 24 SER C C 171.927 0.100 . 97 24 24 SER CA C 57.340 0.029 . 98 24 24 SER CB C 64.531 0.000 . 99 24 24 SER N N 121.197 0.103 . 100 25 25 LYS H H 9.232 0.046 . 101 25 25 LYS HA H 4.334 0.049 . 102 25 25 LYS C C 173.706 0.238 . 103 25 25 LYS CA C 54.181 0.100 . 104 25 25 LYS CB C 37.904 0.000 . 105 25 25 LYS N N 126.227 0.193 . 106 26 26 VAL H H 8.803 0.035 . 107 26 26 VAL HA H 4.400 0.023 . 108 26 26 VAL C C 174.926 0.154 . 109 26 26 VAL CA C 61.202 0.076 . 110 26 26 VAL CB C 31.916 0.030 . 111 26 26 VAL N N 126.503 0.299 . 112 27 27 TYR H H 9.149 0.025 . 113 27 27 TYR HA H 4.455 0.030 . 114 27 27 TYR C C 174.879 0.106 . 115 27 27 TYR CA C 56.764 0.045 . 116 27 27 TYR CB C 39.323 0.000 . 117 27 27 TYR N N 126.489 0.152 . 118 28 28 VAL H H 8.312 0.023 . 119 28 28 VAL C C 171.843 0.210 . 120 28 28 VAL CA C 60.459 0.000 . 121 28 28 VAL CB C 34.835 0.000 . 122 28 28 VAL N N 122.355 0.094 . 123 29 29 GLY H H 7.582 0.022 . 124 29 29 GLY C C 172.331 0.108 . 125 29 29 GLY CA C 45.103 0.000 . 126 29 29 GLY N N 106.692 0.060 . 127 30 30 GLU H H 7.969 0.021 . 128 30 30 GLU C C 171.272 0.076 . 129 30 30 GLU CA C 61.471 0.000 . 130 30 30 GLU CB C 31.585 0.000 . 131 30 30 GLU N N 120.719 0.115 . 132 31 31 GLU H H 7.571 0.041 . 133 31 31 GLU HA H 4.544 0.002 . 134 31 31 GLU C C 174.996 0.069 . 135 31 31 GLU CA C 56.420 0.094 . 136 31 31 GLU CB C 32.280 0.000 . 137 31 31 GLU N N 116.860 0.144 . 138 32 32 LEU H H 8.993 0.030 . 139 32 32 LEU HA H 4.476 0.041 . 140 32 32 LEU C C 177.586 0.183 . 141 32 32 LEU CA C 54.874 0.019 . 142 32 32 LEU N N 128.831 0.142 . 143 33 33 GLY H H 8.163 0.027 . 144 33 33 GLY HA2 H 2.913 0.000 . 145 33 33 GLY HA3 H 5.356 0.052 . 146 33 33 GLY C C 171.147 0.139 . 147 33 33 GLY CA C 44.027 0.084 . 148 33 33 GLY N N 111.353 0.279 . 149 34 34 ASP H H 7.990 0.038 . 150 34 34 ASP CA C 55.476 0.000 . 151 34 34 ASP CB C 40.498 0.000 . 152 34 34 ASP N N 118.627 0.076 . 153 37 37 VAL C C 174.305 0.000 . 154 38 38 GLY H H 8.047 0.010 . 155 38 38 GLY C C 176.901 0.000 . 156 38 38 GLY CA C 45.455 0.000 . 157 38 38 GLY N N 106.341 0.242 . 158 39 39 GLY H H 7.862 0.008 . 159 39 39 GLY C C 174.197 0.000 . 160 39 39 GLY CA C 45.070 0.000 . 161 39 39 GLY N N 107.653 0.461 . 162 40 40 GLY H H 7.515 0.021 . 163 40 40 GLY CA C 44.136 0.000 . 164 40 40 GLY N N 108.446 0.138 . 165 41 41 ALA H H 8.162 0.006 . 166 41 41 ALA CA C 51.164 0.000 . 167 41 41 ALA CB C 20.210 0.000 . 168 41 41 ALA N N 124.064 0.142 . 169 45 45 ALA H H 8.796 0.015 . 170 45 45 ALA HA H 5.010 0.000 . 171 45 45 ALA C C 175.727 0.145 . 172 45 45 ALA CA C 51.862 0.116 . 173 45 45 ALA CB C 22.002 0.000 . 174 45 45 ALA N N 127.399 0.198 . 175 46 46 ASP H H 7.132 0.015 . 176 46 46 ASP HA H 4.835 0.015 . 177 46 46 ASP HB2 H 2.182 0.000 . 178 46 46 ASP HB3 H 2.422 0.000 . 179 46 46 ASP C C 173.129 0.115 . 180 46 46 ASP CA C 52.889 0.085 . 181 46 46 ASP CB C 44.605 0.008 . 182 46 46 ASP N N 117.468 0.178 . 183 47 47 VAL H H 8.604 0.042 . 184 47 47 VAL HA H 5.069 0.020 . 185 47 47 VAL HB H 1.792 0.024 . 186 47 47 VAL HG1 H 1.066 0.000 . 187 47 47 VAL HG2 H 1.019 0.001 . 188 47 47 VAL C C 173.201 0.087 . 189 47 47 VAL CA C 58.914 0.074 . 190 47 47 VAL CB C 36.407 0.148 . 191 47 47 VAL CG1 C 20.245 0.080 . 192 47 47 VAL CG2 C 22.203 0.056 . 193 47 47 VAL N N 115.219 0.248 . 194 48 48 SER H H 9.072 0.029 . 195 48 48 SER HA H 4.715 0.020 . 196 48 48 SER HB2 H 3.673 0.018 . 197 48 48 SER HB3 H 3.648 0.000 . 198 48 48 SER C C 173.112 0.037 . 199 48 48 SER CA C 56.199 0.070 . 200 48 48 SER CB C 65.644 0.065 . 201 48 48 SER N N 115.832 0.312 . 202 49 49 ILE H H 7.891 0.015 . 203 49 49 ILE HA H 4.228 0.016 . 204 49 49 ILE CA C 60.321 0.085 . 205 49 49 ILE N N 119.594 0.056 . 206 54 54 THR H H 9.003 0.049 . 207 54 54 THR HA H 4.389 0.022 . 208 54 54 THR HB H 3.669 0.020 . 209 54 54 THR HG2 H 0.665 0.012 . 210 54 54 THR C C 171.111 0.082 . 211 54 54 THR CA C 58.527 0.120 . 212 54 54 THR CB C 69.944 0.128 . 213 54 54 THR CG2 C 17.730 0.052 . 214 54 54 THR N N 115.481 0.156 . 215 55 55 LEU H H 7.822 0.041 . 216 55 55 LEU HA H 5.027 0.035 . 217 55 55 LEU HB2 H 1.209 0.059 . 218 55 55 LEU HB3 H 1.186 0.013 . 219 55 55 LEU HG H 1.393 0.022 . 220 55 55 LEU C C 175.698 0.100 . 221 55 55 LEU CA C 53.426 0.582 . 222 55 55 LEU CB C 45.369 0.144 . 223 55 55 LEU CG C 27.356 0.279 . 224 55 55 LEU N N 122.332 0.170 . 225 56 56 THR H H 9.078 0.026 . 226 56 56 THR HA H 4.467 0.032 . 227 56 56 THR HB H 3.401 0.025 . 228 56 56 THR HG2 H 0.718 0.016 . 229 56 56 THR C C 171.098 0.048 . 230 56 56 THR CA C 59.929 0.102 . 231 56 56 THR CB C 71.632 0.069 . 232 56 56 THR CG2 C 21.846 0.109 . 233 56 56 THR N N 112.244 0.161 . 234 57 57 PHE H H 7.926 0.022 . 235 57 57 PHE HA H 5.412 0.027 . 236 57 57 PHE HB2 H 2.361 0.001 . 237 57 57 PHE HB3 H 2.708 0.026 . 238 57 57 PHE C C 173.208 0.005 . 239 57 57 PHE CA C 54.925 0.021 . 240 57 57 PHE CB C 44.263 0.081 . 241 57 57 PHE N N 117.394 0.124 . 242 58 58 ASP H H 8.159 0.029 . 243 58 58 ASP HA H 5.212 0.033 . 244 58 58 ASP HB2 H 2.170 0.000 . 245 58 58 ASP HB3 H 2.274 0.009 . 246 58 58 ASP C C 171.817 0.072 . 247 58 58 ASP CA C 53.662 0.088 . 248 58 58 ASP CB C 44.643 0.126 . 249 58 58 ASP N N 117.241 0.143 . 250 59 59 ILE H H 8.642 0.017 . 251 59 59 ILE HA H 5.296 0.037 . 252 59 59 ILE HB H 1.677 0.021 . 253 59 59 ILE HG12 H 1.341 0.018 . 254 59 59 ILE HG13 H 1.575 0.029 . 255 59 59 ILE HD1 H 0.988 0.040 . 256 59 59 ILE C C 171.163 0.186 . 257 59 59 ILE CA C 55.690 0.117 . 258 59 59 ILE CB C 42.187 0.092 . 259 59 59 ILE CG1 C 29.396 0.079 . 260 59 59 ILE CG2 C 17.529 0.000 . 261 59 59 ILE CD1 C 14.736 0.096 . 262 59 59 ILE N N 119.922 0.118 . 263 60 60 ALA H H 8.662 0.060 . 264 60 60 ALA HA H 5.755 0.032 . 265 60 60 ALA HB H 0.838 0.031 . 266 60 60 ALA C C 175.096 0.085 . 267 60 60 ALA CA C 49.049 0.101 . 268 60 60 ALA CB C 23.196 0.090 . 269 60 60 ALA N N 128.497 0.163 . 270 61 61 TYR H H 8.066 0.039 . 271 61 61 TYR HA H 4.323 0.021 . 272 61 61 TYR HB2 H 2.497 0.015 . 273 61 61 TYR HB3 H 2.993 0.033 . 274 61 61 TYR C C 174.734 0.042 . 275 61 61 TYR CA C 55.490 0.080 . 276 61 61 TYR CB C 41.457 0.087 . 277 61 61 TYR N N 119.589 0.086 . 278 62 62 PHE H H 7.828 0.036 . 279 62 62 PHE HA H 3.751 0.044 . 280 62 62 PHE HB2 H 2.301 0.078 . 281 62 62 PHE HB3 H 2.763 0.013 . 282 62 62 PHE C C 175.397 0.075 . 283 62 62 PHE CA C 59.306 0.104 . 284 62 62 PHE CB C 36.736 0.168 . 285 62 62 PHE N N 127.821 0.074 . 286 63 63 VAL H H 7.697 0.031 . 287 63 63 VAL HA H 3.710 0.016 . 288 63 63 VAL HB H 2.005 0.057 . 289 63 63 VAL HG1 H 0.485 0.000 . 290 63 63 VAL HG2 H 0.886 0.000 . 291 63 63 VAL C C 175.366 0.102 . 292 63 63 VAL CA C 62.194 0.215 . 293 63 63 VAL CB C 31.672 0.144 . 294 63 63 VAL CG1 C 19.178 0.000 . 295 63 63 VAL CG2 C 21.209 0.000 . 296 63 63 VAL N N 121.961 0.073 . 297 64 64 SER H H 8.161 0.011 . 298 64 64 SER HA H 4.491 0.044 . 299 64 64 SER HB2 H 4.256 0.011 . 300 64 64 SER HB3 H 4.439 0.017 . 301 64 64 SER C C 172.353 0.092 . 302 64 64 SER CA C 56.061 0.077 . 303 64 64 SER CB C 66.238 0.073 . 304 64 64 SER N N 115.326 0.096 . 305 65 65 SER H H 8.426 0.024 . 306 65 65 SER HA H 3.706 0.024 . 307 65 65 SER HB2 H 3.719 0.030 . 308 65 65 SER HB3 H 3.870 0.002 . 309 65 65 SER C C 172.810 0.055 . 310 65 65 SER CA C 61.546 0.058 . 311 65 65 SER CB C 63.351 0.095 . 312 65 65 SER N N 111.566 0.147 . 313 66 66 ASN H H 7.437 0.021 . 314 66 66 ASN HA H 4.804 0.015 . 315 66 66 ASN HB2 H 1.790 0.000 . 316 66 66 ASN HB3 H 1.986 0.000 . 317 66 66 ASN C C 172.863 0.035 . 318 66 66 ASN CA C 54.376 0.027 . 319 66 66 ASN CB C 43.132 0.038 . 320 66 66 ASN N N 110.875 0.162 . 321 67 67 ILE H H 7.158 0.021 . 322 67 67 ILE HA H 4.882 0.024 . 323 67 67 ILE HB H 1.515 0.011 . 324 67 67 ILE HG2 H 0.488 0.001 . 325 67 67 ILE C C 173.316 0.060 . 326 67 67 ILE CA C 59.231 0.097 . 327 67 67 ILE CB C 38.496 0.068 . 328 67 67 ILE CG1 C 28.220 0.000 . 329 67 67 ILE CG2 C 17.173 0.096 . 330 67 67 ILE N N 118.623 0.110 . 331 68 68 ALA H H 8.326 0.029 . 332 68 68 ALA HA H 4.666 0.026 . 333 68 68 ALA HB H -0.561 0.029 . 334 68 68 ALA C C 175.932 0.043 . 335 68 68 ALA CA C 48.575 0.049 . 336 68 68 ALA CB C 21.508 0.087 . 337 68 68 ALA N N 126.828 0.123 . 338 69 69 VAL H H 8.197 0.043 . 339 69 69 VAL HA H 4.571 0.040 . 340 69 69 VAL HB H 1.657 0.038 . 341 69 69 VAL HG1 H 0.634 0.048 . 342 69 69 VAL HG2 H 0.697 0.051 . 343 69 69 VAL C C 173.966 0.062 . 344 69 69 VAL CA C 60.327 0.064 . 345 69 69 VAL CB C 32.915 0.085 . 346 69 69 VAL CG1 C 21.824 0.289 . 347 69 69 VAL CG2 C 21.351 0.465 . 348 69 69 VAL N N 119.260 0.099 . 349 70 70 ASP H H 9.005 0.031 . 350 70 70 ASP HA H 5.493 0.028 . 351 70 70 ASP HB2 H 1.855 0.028 . 352 70 70 ASP HB3 H 2.210 0.035 . 353 70 70 ASP C C 172.676 0.024 . 354 70 70 ASP CA C 51.534 0.076 . 355 70 70 ASP CB C 43.955 0.059 . 356 70 70 ASP N N 124.526 0.075 . 357 71 71 PHE H H 9.318 0.041 . 358 71 71 PHE HA H 5.420 0.019 . 359 71 71 PHE HB2 H 2.587 0.004 . 360 71 71 PHE HB3 H 2.763 0.023 . 361 71 71 PHE C C 171.756 0.083 . 362 71 71 PHE CA C 56.436 0.052 . 363 71 71 PHE CB C 42.443 0.062 . 364 71 71 PHE N N 125.961 0.071 . 365 72 72 PHE H H 8.098 0.033 . 366 72 72 PHE HA H 4.928 0.022 . 367 72 72 PHE HB2 H 2.335 0.025 . 368 72 72 PHE HB3 H 2.627 0.016 . 369 72 72 PHE C C 172.545 0.062 . 370 72 72 PHE CA C 55.161 0.049 . 371 72 72 PHE CB C 42.945 0.088 . 372 72 72 PHE N N 129.078 0.074 . 373 73 73 VAL H H 8.012 0.041 . 374 73 73 VAL HA H 3.881 0.041 . 375 73 73 VAL HB H 2.007 0.002 . 376 73 73 VAL HG1 H 0.788 0.000 . 377 73 73 VAL HG2 H 0.726 0.000 . 378 73 73 VAL C C 175.347 0.037 . 379 73 73 VAL CA C 60.164 0.054 . 380 73 73 VAL CB C 32.211 1.043 . 381 73 73 VAL CG1 C 22.630 0.117 . 382 73 73 VAL CG2 C 21.142 0.032 . 383 73 73 VAL N N 121.367 0.135 . 384 74 74 GLY CA C 46.748 0.000 . 385 75 75 VAL H H 8.197 0.043 . 386 75 75 VAL N N 115.403 0.098 . 387 76 76 PRO HA H 3.998 0.015 . 388 76 76 PRO HB2 H 1.582 0.017 . 389 76 76 PRO HB3 H 1.827 0.043 . 390 76 76 PRO HG2 H 1.316 0.029 . 391 76 76 PRO HG3 H 1.859 0.031 . 392 76 76 PRO HD2 H 3.28 0.018 . 393 76 76 PRO HD3 H 3.519 0.031 . 394 76 76 PRO C C 175.053 0.170 . 395 76 76 PRO CA C 64.454 0.055 . 396 76 76 PRO CB C 32.427 0.106 . 397 76 76 PRO CG C 27.016 0.076 . 398 76 76 PRO CD C 47.352 0.080 . 399 77 77 ALA H H 7.740 0.035 . 400 77 77 ALA HA H 4.199 0.018 . 401 77 77 ALA HB H 0.765 0.005 . 402 77 77 ALA C C 174.243 0.019 . 403 77 77 ALA CA C 49.986 0.052 . 404 77 77 ALA CB C 20.135 0.135 . 405 77 77 ALA N N 125.141 0.107 . 406 78 78 ARG H H 9.251 0.015 . 407 78 78 ARG HA H 5.130 0.022 . 408 78 78 ARG HB2 H 1.447 0.026 . 409 78 78 ARG HB3 H 1.403 0.000 . 410 78 78 ARG HG2 H 1.335 0.000 . 411 78 78 ARG HG3 H 1.335 0.000 . 412 78 78 ARG C C 176.505 0.080 . 413 78 78 ARG CA C 55.127 0.067 . 414 78 78 ARG CB C 33.060 0.152 . 415 78 78 ARG CG C 24.456 0.061 . 416 78 78 ARG N N 119.759 0.161 . 417 79 79 ALA H H 9.858 0.037 . 418 79 79 ALA HA H 4.671 0.032 . 419 79 79 ALA HB H 1.052 0.025 . 420 79 79 ALA C C 175.265 0.090 . 421 79 79 ALA CA C 50.523 0.055 . 422 79 79 ALA CB C 19.815 0.074 . 423 79 79 ALA N N 131.262 0.133 . 424 80 80 LYS H H 8.650 0.044 . 425 80 80 LYS HA H 4.542 0.016 . 426 80 80 LYS HB2 H 1.430 0.033 . 427 80 80 LYS HB3 H 1.654 0.023 . 428 80 80 LYS HG2 H 1.058 0.010 . 429 80 80 LYS HG3 H 1.058 0.010 . 430 80 80 LYS C C 175.285 0.079 . 431 80 80 LYS CA C 55.161 0.071 . 432 80 80 LYS CB C 32.415 0.067 . 433 80 80 LYS CG C 25.225 0.075 . 434 80 80 LYS N N 123.611 0.118 . 435 81 81 PHE H H 8.399 0.057 . 436 81 81 PHE HA H 4.555 0.016 . 437 81 81 PHE HB2 H 2.821 0.016 . 438 81 81 PHE HB3 H 2.821 0.016 . 439 81 81 PHE C C 174.566 0.088 . 440 81 81 PHE CA C 57.031 0.124 . 441 81 81 PHE CB C 39.076 0.077 . 442 81 81 PHE N N 123.875 0.162 . 443 82 82 GLN H H 9.175 0.025 . 444 82 82 GLN HA H 4.792 0.023 . 445 82 82 GLN HB2 H 1.783 0.010 . 446 82 82 GLN HB3 H 2.064 0.039 . 447 82 82 GLN C C 175.811 0.095 . 448 82 82 GLN CA C 53.740 0.074 . 449 82 82 GLN CB C 30.696 0.081 . 450 82 82 GLN CG C 33.169 0.030 . 451 82 82 GLN N N 127.249 0.238 . 452 83 83 GLY H H 9.105 0.032 . 453 83 83 GLY HA2 H 3.387 0.026 . 454 83 83 GLY HA3 H 3.739 0.016 . 455 83 83 GLY C C 172.106 0.076 . 456 83 83 GLY CA C 46.677 0.051 . 457 83 83 GLY N N 112.458 0.136 . 458 84 84 GLU H H 7.846 0.015 . 459 84 84 GLU HA H 4.665 0.020 . 460 84 84 GLU HB2 H 2.062 0.014 . 461 84 84 GLU HB3 H 2.115 0.055 . 462 84 84 GLU HG2 H 2.030 0.010 . 463 84 84 GLU HG3 H 2.135 0.024 . 464 84 84 GLU C C 175.689 0.029 . 465 84 84 GLU CA C 53.560 0.075 . 466 84 84 GLU CB C 34.446 0.118 . 467 84 84 GLU CG C 37.108 0.220 . 468 84 84 GLU N N 121.491 0.148 . 469 85 85 LYS H H 9.410 0.023 . 470 85 85 LYS HA H 3.668 0.023 . 471 85 85 LYS HB2 H 1.797 0.029 . 472 85 85 LYS HB3 H 2.005 0.037 . 473 85 85 LYS HG2 H 1.373 0.030 . 474 85 85 LYS HG3 H 1.373 0.030 . 475 85 85 LYS HD2 H 1.514 0.000 . 476 85 85 LYS HD3 H 1.662 0.000 . 477 85 85 LYS HE2 H 2.812 0.000 . 478 85 85 LYS HE3 H 2.812 0.000 . 479 85 85 LYS C C 179.643 0.102 . 480 85 85 LYS CA C 58.519 0.058 . 481 85 85 LYS CB C 30.161 0.087 . 482 85 85 LYS CG C 26.109 0.113 . 483 85 85 LYS CD C 29.840 0.048 . 484 85 85 LYS CE C 42.467 0.000 . 485 85 85 LYS N N 119.122 0.089 . 486 86 86 SER H H 8.633 0.038 . 487 86 86 SER HA H 4.225 0.043 . 488 86 86 SER HB2 H 3.876 0.021 . 489 86 86 SER HB3 H 4.210 0.010 . 490 86 86 SER C C 176.071 0.160 . 491 86 86 SER CA C 61.447 0.072 . 492 86 86 SER CB C 63.152 0.102 . 493 86 86 SER N N 120.187 0.122 . 494 87 87 ILE H H 7.671 0.035 . 495 87 87 ILE HA H 4.582 0.034 . 496 87 87 ILE HB H 2.181 0.025 . 497 87 87 ILE HG12 H 1.034 0.028 . 498 87 87 ILE HG13 H 1.601 0.009 . 499 87 87 ILE HG2 H 0.626 0.008 . 500 87 87 ILE HD1 H 0.058 0.041 . 501 87 87 ILE C C 176.442 0.083 . 502 87 87 ILE CA C 60.582 0.103 . 503 87 87 ILE CB C 37.120 0.132 . 504 87 87 ILE CG1 C 27.792 0.139 . 505 87 87 ILE CG2 C 18.176 0.051 . 506 87 87 ILE CD1 C 14.473 0.108 . 507 87 87 ILE N N 111.054 0.169 . 508 88 88 SER H H 7.635 0.019 . 509 88 88 SER HA H 3.681 0.013 . 510 88 88 SER HB2 H 3.713 0.014 . 511 88 88 SER HB3 H 3.853 0.030 . 512 88 88 SER C C 177.371 0.149 . 513 88 88 SER CA C 61.258 0.313 . 514 88 88 SER CB C 62.620 0.375 . 515 88 88 SER N N 119.498 0.208 . 516 89 89 SER H H 8.349 0.027 . 517 89 89 SER HA H 3.975 0.032 . 518 89 89 SER HB2 H 3.692 0.009 . 519 89 89 SER HB3 H 3.806 0.020 . 520 89 89 SER C C 175.379 0.113 . 521 89 89 SER CA C 60.178 0.106 . 522 89 89 SER CB C 62.575 0.058 . 523 89 89 SER N N 115.585 0.130 . 524 90 90 LEU H H 7.455 0.024 . 525 90 90 LEU HA H 3.924 0.017 . 526 90 90 LEU HG H 1.803 0.000 . 527 90 90 LEU C C 177.481 0.105 . 528 90 90 LEU CA C 55.852 0.069 . 529 90 90 LEU CB C 41.736 0.053 . 530 90 90 LEU CG C 26.996 0.006 . 531 90 90 LEU N N 119.532 0.244 . 532 91 91 GLY H H 7.089 0.022 . 533 91 91 GLY HA2 H 3.530 0.012 . 534 91 91 GLY HA3 H 3.720 0.017 . 535 91 91 GLY C C 173.815 0.076 . 536 91 91 GLY CA C 46.315 0.056 . 537 91 91 GLY N N 103.266 0.099 . 538 92 92 ARG H H 8.225 0.028 . 539 92 92 ARG HA H 4.263 0.018 . 540 92 92 ARG HB2 H 1.649 0.015 . 541 92 92 ARG HB3 H 1.889 0.018 . 542 92 92 ARG C C 175.961 0.151 . 543 92 92 ARG CA C 56.013 0.102 . 544 92 92 ARG CB C 28.735 0.126 . 545 92 92 ARG CG C 26.223 0.054 . 546 92 92 ARG N N 126.963 0.110 . 547 93 93 VAL H H 9.151 0.026 . 548 93 93 VAL HA H 3.317 0.030 . 549 93 93 VAL HB H 1.666 0.031 . 550 93 93 VAL HG1 H 0.650 0.013 . 551 93 93 VAL HG2 H 0.622 0.008 . 552 93 93 VAL C C 174.721 0.020 . 553 93 93 VAL CA C 66.712 0.066 . 554 93 93 VAL CB C 32.822 0.107 . 555 93 93 VAL CG1 C 21.065 0.122 . 556 93 93 VAL CG2 C 22.315 0.024 . 557 93 93 VAL N N 133.102 0.195 . 558 94 94 SER H H 7.239 0.027 . 559 94 94 SER HA H 4.087 0.019 . 560 94 94 SER HB2 H 2.450 0.019 . 561 94 94 SER HB3 H 3.429 0.023 . 562 94 94 SER C C 172.655 0.107 . 563 94 94 SER CA C 57.588 0.062 . 564 94 94 SER CB C 63.523 0.070 . 565 94 94 SER N N 106.105 0.086 . 566 95 95 GLU H H 8.625 0.024 . 567 95 95 GLU HA H 5.332 0.030 . 568 95 95 GLU HB2 H 1.700 0.019 . 569 95 95 GLU HB3 H 2.104 0.008 . 570 95 95 GLU C C 173.790 0.097 . 571 95 95 GLU CA C 55.009 0.116 . 572 95 95 GLU CB C 34.413 0.192 . 573 95 95 GLU CG C 37.154 0.000 . 574 95 95 GLU N N 115.021 0.107 . 575 96 96 VAL H H 8.936 0.027 . 576 96 96 VAL HA H 4.780 0.017 . 577 96 96 VAL HB H 2.413 0.027 . 578 96 96 VAL HG1 H 1.093 0.026 . 579 96 96 VAL HG2 H 1.288 0.024 . 580 96 96 VAL C C 171.989 0.076 . 581 96 96 VAL CA C 61.257 0.073 . 582 96 96 VAL CB C 35.803 0.100 . 583 96 96 VAL CG1 C 20.374 0.077 . 584 96 96 VAL CG2 C 24.382 0.188 . 585 96 96 VAL N N 118.253 0.117 . 586 97 97 ASP H H 8.680 0.041 . 587 97 97 ASP HA H 6.088 0.029 . 588 97 97 ASP HB2 H 2.689 0.012 . 589 97 97 ASP HB3 H 2.322 0.022 . 590 97 97 ASP C C 176.588 0.061 . 591 97 97 ASP CA C 53.302 0.072 . 592 97 97 ASP CB C 42.095 0.072 . 593 97 97 ASP N N 127.293 0.123 . 594 98 98 TYR H H 9.493 0.025 . 595 98 98 TYR HA H 5.297 0.056 . 596 98 98 TYR HB2 H 2.604 0.011 . 597 98 98 TYR HB3 H 2.375 0.004 . 598 98 98 TYR C C 173.760 0.086 . 599 98 98 TYR CA C 55.548 0.105 . 600 98 98 TYR CB C 42.305 0.063 . 601 98 98 TYR N N 119.516 0.137 . 602 99 99 GLY H H 8.495 0.028 . 603 99 99 GLY HA2 H 2.480 0.019 . 604 99 99 GLY HA3 H 2.132 0.025 . 605 99 99 GLY C C 176.992 0.154 . 606 99 99 GLY CA C 44.416 0.083 . 607 99 99 GLY N N 106.540 0.145 . 608 100 100 PRO HA H 4.511 0.019 . 609 100 100 PRO HB2 H 1.521 0.025 . 610 100 100 PRO HB3 H 1.719 0.000 . 611 100 100 PRO HG2 H 1.714 0.008 . 612 100 100 PRO HG3 H 1.714 0.008 . 613 100 100 PRO HD2 H 3.597 0.000 . 614 100 100 PRO HD3 H 4.049 0.000 . 615 100 100 PRO C C 175.132 0.029 . 616 100 100 PRO CA C 60.617 0.085 . 617 100 100 PRO CB C 32.328 0.079 . 618 100 100 PRO CG C 26.482 0.038 . 619 100 100 PRO CD C 49.577 0.071 . 620 101 101 ALA H H 8.267 0.019 . 621 101 101 ALA HA H 5.187 0.038 . 622 101 101 ALA HB H 1.155 0.014 . 623 101 101 ALA C C 176.929 0.124 . 624 101 101 ALA CA C 50.444 0.053 . 625 101 101 ALA CB C 20.386 0.075 . 626 101 101 ALA N N 125.877 0.193 . 627 102 102 ILE H H 8.502 0.037 . 628 102 102 ILE HA H 4.642 0.035 . 629 102 102 ILE HB H 1.121 0.031 . 630 102 102 ILE HG12 H 0.098 0.023 . 631 102 102 ILE HG13 H 1.106 0.042 . 632 102 102 ILE HG2 H 0.158 0.088 . 633 102 102 ILE HD1 H 0.070 0.048 . 634 102 102 ILE C C 175.290 0.053 . 635 102 102 ILE CA C 60.543 0.112 . 636 102 102 ILE CB C 43.083 0.104 . 637 102 102 ILE CG1 C 27.057 0.124 . 638 102 102 ILE CG2 C 17.365 0.135 . 639 102 102 ILE CD1 C 13.812 0.146 . 640 102 102 ILE N N 118.910 0.151 . 641 103 103 LEU H H 8.920 0.025 . 642 103 103 LEU HA H 5.395 0.086 . 643 103 103 LEU HB2 H 1.264 0.000 . 644 103 103 LEU HB3 H 2.006 0.000 . 645 103 103 LEU C C 173.709 0.174 . 646 103 103 LEU CA C 53.386 0.114 . 647 103 103 LEU CB C 45.430 0.109 . 648 103 103 LEU N N 135.240 0.107 . 649 104 104 SER H H 9.549 0.020 . 650 104 104 SER HA H 4.959 0.020 . 651 104 104 SER HB2 H 3.221 0.000 . 652 104 104 SER HB3 H 2.995 0.022 . 653 104 104 SER C C 171.837 0.096 . 654 104 104 SER CA C 56.520 0.098 . 655 104 104 SER CB C 67.468 0.111 . 656 104 104 SER N N 118.423 0.100 . 657 105 105 LEU H H 8.481 0.024 . 658 105 105 LEU HA H 4.967 0.008 . 659 105 105 LEU HB2 H 1.292 0.076 . 660 105 105 LEU HB3 H 1.259 0.017 . 661 105 105 LEU HG H 1.393 0.033 . 662 105 105 LEU C C 175.012 0.046 . 663 105 105 LEU CA C 53.100 0.054 . 664 105 105 LEU CB C 45.299 0.104 . 665 105 105 LEU CG C 27.339 0.163 . 666 105 105 LEU N N 120.268 0.136 . 667 106 106 GLN H H 8.999 0.031 . 668 106 106 GLN HA H 5.294 0.011 . 669 106 106 GLN HB2 H 1.099 0.043 . 670 106 106 GLN HB3 H 1.622 0.007 . 671 106 106 GLN HE21 H 6.726 0.038 . 672 106 106 GLN HE22 H 7.640 0.027 . 673 106 106 GLN C C 174.788 0.071 . 674 106 106 GLN CA C 52.494 0.076 . 675 106 106 GLN CB C 33.325 0.146 . 676 106 106 GLN CG C 32.878 0.019 . 677 106 106 GLN CD C 179.863 0.004 . 678 106 106 GLN N N 117.198 0.120 . 679 106 106 GLN NE2 N 117.241 0.039 . 680 107 107 TYR H H 8.854 0.026 . 681 107 107 TYR HA H 4.866 0.058 . 682 107 107 TYR HB2 H 2.596 0.004 . 683 107 107 TYR HB3 H 2.245 0.018 . 684 107 107 TYR C C 173.668 0.007 . 685 107 107 TYR CA C 56.943 0.074 . 686 107 107 TYR CB C 41.314 0.166 . 687 107 107 TYR N N 121.505 0.103 . 688 108 108 HIS H H 8.629 0.017 . 689 108 108 HIS HA H 4.575 0.017 . 690 108 108 HIS HB2 H 2.895 0.039 . 691 108 108 HIS HB3 H 2.542 0.015 . 692 108 108 HIS HD1 H 9.707 0.017 . 693 108 108 HIS C C 174.350 0.032 . 694 108 108 HIS CA C 54.675 0.125 . 695 108 108 HIS CB C 32.831 0.091 . 696 108 108 HIS N N 128.001 0.239 . 697 108 108 HIS ND1 N 162.828 0.148 . 698 109 109 TYR H H 6.548 0.013 . 699 109 109 TYR HA H 5.130 0.022 . 700 109 109 TYR CA C 56.657 0.007 . 701 109 109 TYR CB C 40.839 0.000 . 702 109 109 TYR N N 124.002 0.073 . 703 115 115 LEU H H 8.515 0.000 . 704 115 115 LEU HA H 4.796 0.036 . 705 115 115 LEU C C 175.127 0.097 . 706 115 115 LEU CA C 53.430 0.181 . 707 115 115 LEU N N 125.875 0.020 . 708 116 116 TYR H H 9.088 0.027 . 709 116 116 TYR HA H 5.047 0.001 . 710 116 116 TYR C C 174.558 0.106 . 711 116 116 TYR CA C 54.556 0.007 . 712 116 116 TYR N N 122.356 0.158 . 713 117 117 PRO HA H 5.328 0.020 . 714 117 117 PRO HB2 H 1.804 0.014 . 715 117 117 PRO HB3 H 2.185 0.017 . 716 117 117 PRO HG2 H 1.769 0.000 . 717 117 117 PRO HG3 H 1.906 0.107 . 718 117 117 PRO HD2 H 3.516 0.011 . 719 117 117 PRO HD3 H 3.983 0.020 . 720 117 117 PRO C C 174.583 0.133 . 721 117 117 PRO CA C 62.209 0.070 . 722 117 117 PRO CB C 32.633 0.107 . 723 117 117 PRO CG C 27.574 0.080 . 724 117 117 PRO CD C 51.275 0.140 . 725 118 118 TYR H H 8.949 0.028 . 726 118 118 TYR HA H 5.497 0.016 . 727 118 118 TYR HB2 H 2.720 0.018 . 728 118 118 TYR HB3 H 2.467 0.000 . 729 118 118 TYR C C 172.558 0.103 . 730 118 118 TYR CA C 55.998 0.104 . 731 118 118 TYR CB C 42.204 0.147 . 732 118 118 TYR N N 118.244 0.151 . 733 119 119 VAL H H 8.325 0.029 . 734 119 119 VAL HA H 4.960 0.018 . 735 119 119 VAL HB H 2.121 0.038 . 736 119 119 VAL HG1 H 0.869 0.053 . 737 119 119 VAL HG2 H 0.976 0.003 . 738 119 119 VAL C C 174.465 0.069 . 739 119 119 VAL CA C 58.166 0.069 . 740 119 119 VAL CB C 36.510 0.082 . 741 119 119 VAL CG1 C 19.695 0.058 . 742 119 119 VAL CG2 C 22.241 0.074 . 743 119 119 VAL N N 111.891 0.232 . 744 120 120 GLY H H 8.695 0.022 . 745 120 120 GLY HA2 H 4.055 0.029 . 746 120 120 GLY HA3 H 4.956 0.040 . 747 120 120 GLY C C 171.808 0.130 . 748 120 120 GLY CA C 46.719 0.067 . 749 120 120 GLY N N 108.034 0.157 . 750 121 121 VAL H H 8.323 0.024 . 751 121 121 VAL HA H 4.835 0.011 . 752 121 121 VAL HB H 1.793 0.005 . 753 121 121 VAL HG1 H 0.639 0.000 . 754 121 121 VAL HG2 H 0.711 0.029 . 755 121 121 VAL C C 173.219 0.048 . 756 121 121 VAL CA C 59.408 0.093 . 757 121 121 VAL CB C 35.372 0.072 . 758 121 121 VAL CG1 C 20.284 0.058 . 759 121 121 VAL CG2 C 21.546 0.101 . 760 121 121 VAL N N 115.610 0.130 . 761 122 122 GLY H H 8.487 0.014 . 762 122 122 GLY HA2 H 3.776 0.010 . 763 122 122 GLY HA3 H 4.045 0.024 . 764 122 122 GLY C C 170.010 0.042 . 765 122 122 GLY CA C 46.037 0.080 . 766 122 122 GLY N N 112.138 0.096 . 767 123 123 VAL H H 8.564 0.020 . 768 123 123 VAL HA H 4.666 0.038 . 769 123 123 VAL HB H 1.617 0.038 . 770 123 123 VAL HG1 H 0.672 0.030 . 771 123 123 VAL HG2 H 0.711 0.012 . 772 123 123 VAL C C 172.721 0.115 . 773 123 123 VAL CA C 59.029 0.061 . 774 123 123 VAL CB C 35.246 0.125 . 775 123 123 VAL CG1 C 20.502 0.148 . 776 123 123 VAL CG2 C 22.233 0.042 . 777 123 123 VAL N N 118.429 0.162 . 778 124 124 GLY H H 9.451 0.016 . 779 124 124 GLY HA2 H 3.387 0.065 . 780 124 124 GLY HA3 H 4.202 0.038 . 781 124 124 GLY C C 171.266 0.118 . 782 124 124 GLY CA C 44.249 0.121 . 783 124 124 GLY N N 111.820 0.141 . 784 125 125 ARG H H 8.698 0.038 . 785 125 125 ARG HA H 4.440 0.023 . 786 125 125 ARG HB2 H 0.825 0.000 . 787 125 125 ARG HB3 H 1.507 0.000 . 788 125 125 ARG C C 174.191 0.066 . 789 125 125 ARG CA C 52.642 0.066 . 790 125 125 ARG CB C 32.397 0.108 . 791 125 125 ARG N N 121.076 0.139 . 792 126 126 VAL H H 8.756 0.022 . 793 126 126 VAL HA H 3.110 0.031 . 794 126 126 VAL HB H 0.930 0.027 . 795 126 126 VAL HG1 H -0.058 0.022 . 796 126 126 VAL HG2 H -0.467 0.037 . 797 126 126 VAL C C 172.827 0.099 . 798 126 126 VAL CA C 63.354 0.137 . 799 126 126 VAL CB C 30.791 0.113 . 800 126 126 VAL CG1 C 19.846 0.084 . 801 126 126 VAL CG2 C 20.707 0.068 . 802 126 126 VAL N N 127.971 0.109 . 803 127 127 LEU H H 6.678 0.050 . 804 127 127 LEU HA H 3.858 0.045 . 805 127 127 LEU HB2 H 0.798 0.013 . 806 127 127 LEU HB3 H 0.956 0.014 . 807 127 127 LEU HG H 1.453 0.014 . 808 127 127 LEU HD1 H 0.186 0.000 . 809 127 127 LEU HD2 H 0.186 0.000 . 810 127 127 LEU C C 174.617 0.062 . 811 127 127 LEU CA C 53.472 0.121 . 812 127 127 LEU CB C 44.455 0.104 . 813 127 127 LEU CG C 26.768 0.173 . 814 127 127 LEU CD1 C 20.852 0.000 . 815 127 127 LEU CD2 C 20.852 0.000 . 816 127 127 LEU N N 125.820 0.056 . 817 128 128 PHE H H 8.005 0.023 . 818 128 128 PHE HA H 4.543 0.008 . 819 128 128 PHE HB2 H 2.527 0.027 . 820 128 128 PHE HB3 H 2.759 0.015 . 821 128 128 PHE HE1 H 6.794 0.000 . 822 128 128 PHE C C 175.335 0.062 . 823 128 128 PHE CA C 54.988 0.063 . 824 128 128 PHE CB C 42.134 0.064 . 825 128 128 PHE N N 117.540 0.086 . 826 129 129 PHE H H 7.990 0.048 . 827 129 129 PHE HA H 4.617 0.011 . 828 129 129 PHE HB2 H 2.402 0.015 . 829 129 129 PHE HB3 H 2.623 0.013 . 830 129 129 PHE C C 174.610 0.060 . 831 129 129 PHE CA C 54.855 0.052 . 832 129 129 PHE CB C 42.734 0.192 . 833 129 129 PHE N N 117.623 0.168 . 834 130 130 ASP H H 7.371 0.020 . 835 130 130 ASP HA H 5.780 0.027 . 836 130 130 ASP C C 175.195 0.023 . 837 130 130 ASP CA C 54.139 0.103 . 838 130 130 ASP CB C 41.036 0.000 . 839 130 130 ASP N N 120.269 0.065 . 840 131 131 LYS H H 8.436 0.026 . 841 131 131 LYS HA H 4.178 0.026 . 842 131 131 LYS HB2 H 1.888 0.009 . 843 131 131 LYS HB3 H 1.720 0.000 . 844 131 131 LYS HG2 H 1.243 0.000 . 845 131 131 LYS HG3 H 1.861 0.000 . 846 131 131 LYS C C 176.935 0.156 . 847 131 131 LYS CA C 59.069 0.112 . 848 131 131 LYS CB C 32.115 0.166 . 849 131 131 LYS CG C 27.277 0.040 . 850 131 131 LYS N N 120.566 0.125 . 851 132 132 THR H H 9.094 0.026 . 852 132 132 THR HA H 4.426 0.037 . 853 132 132 THR HB H 3.788 0.031 . 854 132 132 THR HG2 H 1.056 0.008 . 855 132 132 THR C C 172.502 0.041 . 856 132 132 THR CA C 62.251 0.080 . 857 132 132 THR CB C 71.310 0.065 . 858 132 132 THR CG2 C 19.923 0.074 . 859 132 132 THR N N 122.596 0.249 . 860 133 133 ASP H H 8.555 0.037 . 861 133 133 ASP HA H 4.361 0.032 . 862 133 133 ASP HB2 H 2.492 0.017 . 863 133 133 ASP HB3 H 2.995 0.031 . 864 133 133 ASP C C 176.878 0.040 . 865 133 133 ASP CA C 55.437 0.064 . 866 133 133 ASP CB C 41.448 0.065 . 867 133 133 ASP N N 128.279 0.158 . 868 134 134 GLY H H 7.386 0.030 . 869 134 134 GLY HA2 H 2.883 0.031 . 870 134 134 GLY HA3 H 4.102 0.032 . 871 134 134 GLY C C 173.517 0.069 . 872 134 134 GLY CA C 45.892 0.063 . 873 134 134 GLY N N 111.778 0.120 . 874 135 135 ALA H H 8.698 0.036 . 875 135 135 ALA HA H 3.996 0.021 . 876 135 135 ALA HB H 1.292 0.031 . 877 135 135 ALA C C 177.898 0.188 . 878 135 135 ALA CA C 54.825 0.092 . 879 135 135 ALA CB C 20.161 0.085 . 880 135 135 ALA N N 131.807 0.097 . 881 136 136 LEU H H 8.174 0.041 . 882 136 136 LEU HA H 4.423 0.051 . 883 136 136 LEU HB2 H 1.059 0.006 . 884 136 136 LEU HB3 H 1.612 0.031 . 885 136 136 LEU C C 175.297 0.107 . 886 136 136 LEU CA C 53.579 0.090 . 887 136 136 LEU CB C 44.858 0.094 . 888 136 136 LEU CG C 27.032 0.201 . 889 136 136 LEU N N 113.703 0.193 . 890 137 137 SER H H 8.662 0.049 . 891 137 137 SER HA H 4.556 0.017 . 892 137 137 SER HB2 H 3.700 0.024 . 893 137 137 SER HB3 H 3.784 0.007 . 894 137 137 SER C C 174.186 0.070 . 895 137 137 SER CA C 56.807 0.138 . 896 137 137 SER CB C 64.829 0.068 . 897 137 137 SER N N 117.996 0.173 . 898 138 138 SER H H 9.251 0.025 . 899 138 138 SER HA H 3.866 0.029 . 900 138 138 SER HB2 H 3.702 0.010 . 901 138 138 SER HB3 H 3.868 0.000 . 902 138 138 SER C C 174.189 0.046 . 903 138 138 SER CA C 58.008 0.066 . 904 138 138 SER CB C 61.755 0.111 . 905 138 138 SER N N 115.402 0.168 . 906 139 139 PHE H H 8.334 0.019 . 907 139 139 PHE HA H 4.648 0.007 . 908 139 139 PHE HB2 H 2.713 0.010 . 909 139 139 PHE HB3 H 3.026 0.005 . 910 139 139 PHE C C 174.784 0.084 . 911 139 139 PHE CA C 57.063 0.054 . 912 139 139 PHE CB C 39.041 0.094 . 913 139 139 PHE N N 119.492 0.180 . 914 140 140 ASP H H 8.462 0.025 . 915 140 140 ASP HA H 4.114 0.020 . 916 140 140 ASP HB2 H 2.198 0.021 . 917 140 140 ASP HB3 H 1.984 0.020 . 918 140 140 ASP C C 171.773 0.078 . 919 140 140 ASP CA C 52.336 0.052 . 920 140 140 ASP CB C 44.189 0.048 . 921 140 140 ASP N N 127.640 0.097 . 922 141 141 ILE H H 7.162 0.025 . 923 141 141 ILE HA H 4.700 0.011 . 924 141 141 ILE HB H 0.942 0.043 . 925 141 141 ILE HG12 H 0.902 0.015 . 926 141 141 ILE HG13 H -0.420 0.009 . 927 141 141 ILE HD1 H -0.153 0.037 . 928 141 141 ILE C C 172.973 0.018 . 929 141 141 ILE CA C 58.381 0.062 . 930 141 141 ILE CB C 40.243 0.077 . 931 141 141 ILE CG1 C 27.598 0.104 . 932 141 141 ILE CD1 C 14.489 0.101 . 933 141 141 ILE N N 119.444 0.118 . 934 142 142 LYS H H 6.462 0.036 . 935 142 142 LYS HA H 4.293 0.007 . 936 142 142 LYS HB2 H 1.772 0.000 . 937 142 142 LYS HB3 H 1.772 0.000 . 938 142 142 LYS C C 176.465 0.094 . 939 142 142 LYS CA C 55.155 0.043 . 940 142 142 LYS CB C 33.326 0.082 . 941 142 142 LYS N N 123.986 0.126 . 942 143 143 ASP H H 8.177 0.016 . 943 143 143 ASP HA H 4.550 0.017 . 944 143 143 ASP HB2 H 2.329 0.003 . 945 143 143 ASP HB3 H 2.007 0.015 . 946 143 143 ASP C C 176.193 0.076 . 947 143 143 ASP CA C 55.356 0.045 . 948 143 143 ASP CB C 40.759 0.090 . 949 143 143 ASP N N 124.838 0.082 . 950 144 144 LYS H H 7.191 0.028 . 951 144 144 LYS HA H 4.679 0.005 . 952 144 144 LYS C C 177.219 0.088 . 953 144 144 LYS CA C 53.265 0.059 . 954 144 144 LYS CB C 36.980 0.010 . 955 144 144 LYS N N 115.966 0.272 . 956 145 145 TRP H H 8.581 0.016 . 957 145 145 TRP HA H 5.294 0.019 . 958 145 145 TRP HB2 H 2.814 0.012 . 959 145 145 TRP HB3 H 3.030 0.028 . 960 145 145 TRP C C 175.581 0.067 . 961 145 145 TRP CA C 56.540 0.109 . 962 145 145 TRP CB C 31.221 0.086 . 963 145 145 TRP N N 122.064 0.233 . 964 146 146 ALA H H 9.047 0.023 . 965 146 146 ALA HA H 4.739 0.026 . 966 146 146 ALA HB H 1.054 0.011 . 967 146 146 ALA C C 173.341 0.105 . 968 146 146 ALA CA C 50.488 0.075 . 969 146 146 ALA CB C 21.979 0.033 . 970 146 146 ALA N N 123.577 0.187 . 971 147 147 PRO HA H 4.517 0.042 . 972 147 147 PRO HB2 H 1.540 0.005 . 973 147 147 PRO HB3 H 1.729 0.019 . 974 147 147 PRO HG2 H 2.075 0.073 . 975 147 147 PRO HG3 H 1.845 0.009 . 976 147 147 PRO HD2 H 3.469 0.000 . 977 147 147 PRO HD3 H 3.799 0.000 . 978 147 147 PRO C C 172.382 0.060 . 979 147 147 PRO CA C 62.102 0.052 . 980 147 147 PRO CB C 31.857 0.142 . 981 147 147 PRO CG C 26.408 0.090 . 982 147 147 PRO CD C 49.464 0.086 . 983 147 147 PRO N N 133.328 0.019 . 984 148 148 ALA H H 7.164 0.025 . 985 148 148 ALA HA H 4.827 0.024 . 986 148 148 ALA HB H 0.558 0.027 . 987 148 148 ALA C C 175.478 0.091 . 988 148 148 ALA CA C 49.471 0.059 . 989 148 148 ALA CB C 23.984 0.078 . 990 148 148 ALA N N 117.238 0.051 . 991 149 149 PHE H H 8.510 0.022 . 992 149 149 PHE HA H 5.106 0.018 . 993 149 149 PHE HB2 H 2.726 0.033 . 994 149 149 PHE HB3 H 3.139 0.012 . 995 149 149 PHE C C 176.004 0.053 . 996 149 149 PHE CA C 55.890 0.081 . 997 149 149 PHE CB C 43.996 0.064 . 998 149 149 PHE N N 119.118 0.153 . 999 150 150 GLN H H 8.575 0.036 . 1000 150 150 GLN HA H 5.451 0.036 . 1001 150 150 GLN HB3 H 1.942 0.048 . 1002 150 150 GLN HE21 H 7.520 0.023 . 1003 150 150 GLN HE22 H 6.481 0.031 . 1004 150 150 GLN C C 173.459 0.174 . 1005 150 150 GLN CA C 54.734 0.081 . 1006 150 150 GLN CB C 32.753 0.102 . 1007 150 150 GLN CG C 33.591 0.060 . 1008 150 150 GLN N N 124.663 0.060 . 1009 150 150 GLN NE2 N 116.110 0.138 . 1010 151 151 VAL H H 8.345 0.020 . 1011 151 151 VAL HA H 4.602 0.014 . 1012 151 151 VAL HB H 1.438 0.004 . 1013 151 151 VAL HG1 H 0.526 0.022 . 1014 151 151 VAL HG2 H 0.532 0.021 . 1015 151 151 VAL C C 172.911 0.046 . 1016 151 151 VAL CA C 60.286 0.106 . 1017 151 151 VAL CB C 35.020 0.056 . 1018 151 151 VAL CG1 C 21.363 0.149 . 1019 151 151 VAL CG2 C 21.199 0.156 . 1020 151 151 VAL N N 121.596 0.072 . 1021 152 152 GLY H H 8.511 0.024 . 1022 152 152 GLY HA2 H 4.210 0.037 . 1023 152 152 GLY HA3 H 2.462 0.036 . 1024 152 152 GLY C C 170.597 0.050 . 1025 152 152 GLY CA C 44.866 0.078 . 1026 152 152 GLY N N 111.601 0.106 . 1027 153 153 LEU H H 8.990 0.038 . 1028 153 153 LEU HA H 4.580 0.018 . 1029 153 153 LEU HB2 H 1.241 0.008 . 1030 153 153 LEU HB3 H 1.440 0.008 . 1031 153 153 LEU C C 174.678 0.092 . 1032 153 153 LEU CA C 54.904 0.065 . 1033 153 153 LEU CB C 46.655 0.119 . 1034 153 153 LEU N N 117.992 0.084 . 1035 154 154 ARG H H 7.366 0.034 . 1036 154 154 ARG HA H 5.815 0.020 . 1037 154 154 ARG HB2 H 1.824 0.021 . 1038 154 154 ARG HB3 H 1.492 0.033 . 1039 154 154 ARG HD2 H 2.793 0.025 . 1040 154 154 ARG HD3 H 3.231 0.026 . 1041 154 154 ARG HE H 7.455 0.018 . 1042 154 154 ARG C C 175.145 0.113 . 1043 154 154 ARG CA C 54.176 0.065 . 1044 154 154 ARG CB C 34.428 0.117 . 1045 154 154 ARG CG C 29.669 0.022 . 1046 154 154 ARG CD C 43.761 0.067 . 1047 154 154 ARG N N 120.357 0.121 . 1048 154 154 ARG NE N 90.184 0.000 . 1049 155 155 TYR H H 8.572 0.024 . 1050 155 155 TYR HA H 5.339 0.012 . 1051 155 155 TYR HB2 H 2.524 0.013 . 1052 155 155 TYR HB3 H 2.789 0.025 . 1053 155 155 TYR C C 174.838 0.109 . 1054 155 155 TYR CA C 55.861 0.111 . 1055 155 155 TYR CB C 42.807 0.018 . 1056 155 155 TYR N N 120.886 0.088 . 1057 156 156 ASP H H 8.478 0.008 . 1058 156 156 ASP HA H 4.447 0.014 . 1059 156 156 ASP HB2 H 2.428 0.021 . 1060 156 156 ASP HB3 H 2.611 0.083 . 1061 156 156 ASP C C 174.865 0.058 . 1062 156 156 ASP CA C 55.045 0.102 . 1063 156 156 ASP CB C 41.940 0.119 . 1064 156 156 ASP N N 127.823 0.119 . 1065 157 157 LEU H H 7.082 0.018 . 1066 157 157 LEU C C 175.617 0.000 . 1067 157 157 LEU CA C 53.877 0.000 . 1068 157 157 LEU N N 120.394 0.038 . 1069 158 158 GLY H H 9.248 0.032 . 1070 158 158 GLY CA C 46.701 0.000 . 1071 158 158 GLY N N 112.984 0.067 . 1072 161 161 TRP H H 8.609 0.027 . 1073 161 161 TRP HA H 5.316 0.023 . 1074 161 161 TRP HB2 H 3.279 0.011 . 1075 161 161 TRP HB3 H 2.944 0.049 . 1076 161 161 TRP C C 176.896 0.066 . 1077 161 161 TRP CA C 56.385 0.110 . 1078 161 161 TRP CB C 32.060 0.076 . 1079 161 161 TRP N N 122.961 0.055 . 1080 162 162 MET H H 9.519 0.031 . 1081 162 162 MET HA H 5.282 0.052 . 1082 162 162 MET HB2 H 1.431 0.024 . 1083 162 162 MET HB3 H 1.944 0.039 . 1084 162 162 MET HG2 H 2.016 0.006 . 1085 162 162 MET HG3 H 2.171 0.017 . 1086 162 162 MET C C 175.991 0.084 . 1087 162 162 MET CA C 53.796 0.070 . 1088 162 162 MET CB C 37.416 0.124 . 1089 162 162 MET CG C 32.209 0.097 . 1090 162 162 MET N N 116.679 0.091 . 1091 163 163 LEU H H 8.902 0.027 . 1092 163 163 LEU HA H 4.991 0.027 . 1093 163 163 LEU HB2 H 1.835 0.017 . 1094 163 163 LEU HB3 H 1.998 0.079 . 1095 163 163 LEU C C 175.977 0.094 . 1096 163 163 LEU CA C 54.261 0.110 . 1097 163 163 LEU CB C 43.631 0.033 . 1098 163 163 LEU CG C 27.406 0.000 . 1099 163 163 LEU N N 120.197 0.160 . 1100 164 164 ASN H H 8.941 0.025 . 1101 164 164 ASN HA H 5.232 0.013 . 1102 164 164 ASN HB2 H 2.468 0.011 . 1103 164 164 ASN HB3 H 2.068 0.012 . 1104 164 164 ASN HD21 H 7.503 0.026 . 1105 164 164 ASN HD22 H 9.125 0.000 . 1106 164 164 ASN C C 173.075 0.098 . 1107 164 164 ASN CA C 54.256 0.064 . 1108 164 164 ASN CB C 44.433 0.090 . 1109 164 164 ASN CG C 179.988 0.032 . 1110 164 164 ASN N N 121.362 0.156 . 1111 164 164 ASN ND2 N 121.709 0.061 . 1112 165 165 SER H H 8.299 0.035 . 1113 165 165 SER HA H 5.357 0.047 . 1114 165 165 SER HB2 H 3.527 0.025 . 1115 165 165 SER HB3 H 3.527 0.025 . 1116 165 165 SER C C 173.027 0.077 . 1117 165 165 SER CA C 56.643 0.071 . 1118 165 165 SER CB C 66.681 0.067 . 1119 165 165 SER N N 118.523 0.140 . 1120 166 166 ASP H H 8.947 0.023 . 1121 166 166 ASP HA H 4.980 0.038 . 1122 166 166 ASP HB2 H 2.087 0.031 . 1123 166 166 ASP HB3 H 2.567 0.030 . 1124 166 166 ASP C C 172.178 0.105 . 1125 166 166 ASP CA C 54.711 0.078 . 1126 166 166 ASP CB C 46.418 0.061 . 1127 166 166 ASP N N 121.899 0.085 . 1128 167 167 VAL H H 9.202 0.036 . 1129 167 167 VAL HA H 5.287 0.015 . 1130 167 167 VAL HB H 1.631 0.024 . 1131 167 167 VAL HG1 H 0.620 0.001 . 1132 167 167 VAL HG2 H 0.746 0.013 . 1133 167 167 VAL C C 173.989 0.062 . 1134 167 167 VAL CA C 59.253 0.080 . 1135 167 167 VAL CB C 34.947 0.091 . 1136 167 167 VAL CG1 C 22.944 0.003 . 1137 167 167 VAL CG2 C 22.298 0.080 . 1138 167 167 VAL N N 118.822 0.086 . 1139 168 168 ARG H H 8.486 0.029 . 1140 168 168 ARG HA H 5.249 0.024 . 1141 168 168 ARG HB2 H 0.755 0.049 . 1142 168 168 ARG HB3 H 1.045 0.021 . 1143 168 168 ARG HG2 H 0.774 0.000 . 1144 168 168 ARG HG3 H 1.692 0.000 . 1145 168 168 ARG HD2 H 1.320 0.025 . 1146 168 168 ARG HD3 H 1.965 0.006 . 1147 168 168 ARG HE H 7.943 0.027 . 1148 168 168 ARG C C 174.819 0.113 . 1149 168 168 ARG CA C 53.033 0.078 . 1150 168 168 ARG CB C 34.496 0.104 . 1151 168 168 ARG CG C 28.382 0.059 . 1152 168 168 ARG CD C 42.927 0.073 . 1153 168 168 ARG N N 122.853 0.069 . 1154 168 168 ARG NE N 93.194 0.051 . 1155 169 169 TYR H H 8.481 0.025 . 1156 169 169 TYR HA H 5.382 0.020 . 1157 169 169 TYR HB2 H 2.372 0.015 . 1158 169 169 TYR HB3 H 2.708 0.018 . 1159 169 169 TYR C C 174.406 0.040 . 1160 169 169 TYR CA C 54.623 0.058 . 1161 169 169 TYR CB C 43.091 0.045 . 1162 169 169 TYR N N 121.964 0.056 . 1163 171 171 PRO HA H 4.462 0.012 . 1164 171 171 PRO HB2 H 1.521 0.005 . 1165 171 171 PRO HB3 H 1.751 0.034 . 1166 171 171 PRO HG2 H 2.014 0.000 . 1167 171 171 PRO HG3 H 1.544 0.000 . 1168 171 171 PRO C C 177.287 0.081 . 1169 171 171 PRO CA C 62.293 0.074 . 1170 171 171 PRO CB C 31.870 0.084 . 1171 171 171 PRO CG C 26.639 0.221 . 1172 171 171 PRO CD C 49.926 0.084 . 1173 172 172 PHE H H 8.158 0.028 . 1174 172 172 PHE HA H 4.976 0.018 . 1175 172 172 PHE HB2 H 2.656 0.023 . 1176 172 172 PHE HB3 H 2.463 0.026 . 1177 172 172 PHE C C 171.810 0.099 . 1178 172 172 PHE CA C 56.032 0.096 . 1179 172 172 PHE CB C 41.233 0.068 . 1180 172 172 PHE N N 113.845 0.162 . 1181 173 173 LYS H H 8.107 0.019 . 1182 173 173 LYS HA H 5.295 0.018 . 1183 173 173 LYS HB2 H 1.626 0.023 . 1184 173 173 LYS HB3 H 1.488 0.013 . 1185 173 173 LYS HG2 H 1.170 0.026 . 1186 173 173 LYS HG3 H 1.085 0.023 . 1187 173 173 LYS C C 175.776 0.057 . 1188 173 173 LYS CA C 54.287 0.065 . 1189 173 173 LYS CB C 35.484 0.083 . 1190 173 173 LYS CG C 24.855 0.056 . 1191 173 173 LYS CD C 29.779 0.054 . 1192 173 173 LYS CE C 41.995 0.032 . 1193 173 173 LYS N N 120.148 0.138 . 1194 174 174 THR H H 8.593 0.022 . 1195 174 174 THR HA H 4.890 0.018 . 1196 174 174 THR HB H 4.009 0.030 . 1197 174 174 THR HG2 H 0.970 0.044 . 1198 174 174 THR C C 171.378 0.057 . 1199 174 174 THR CA C 58.968 0.070 . 1200 174 174 THR CB C 69.921 0.064 . 1201 174 174 THR CG2 C 21.236 0.104 . 1202 174 174 THR N N 116.477 0.152 . 1203 175 175 ASP H H 7.531 0.040 . 1204 175 175 ASP HA H 5.009 0.004 . 1205 175 175 ASP HB2 H 2.436 0.006 . 1206 175 175 ASP HB3 H 2.074 0.019 . 1207 175 175 ASP C C 174.738 0.033 . 1208 175 175 ASP CA C 54.336 0.079 . 1209 175 175 ASP CB C 44.068 0.051 . 1210 175 175 ASP N N 123.264 0.140 . 1211 176 176 VAL H H 8.352 0.051 . 1212 176 176 VAL HA H 4.593 0.011 . 1213 176 176 VAL HB H 1.593 0.007 . 1214 176 176 VAL HG1 H 0.565 0.012 . 1215 176 176 VAL HG2 H 0.487 0.015 . 1216 176 176 VAL C C 174.829 0.064 . 1217 176 176 VAL CA C 60.465 0.123 . 1218 176 176 VAL CB C 34.992 0.089 . 1219 176 176 VAL CG1 C 21.306 0.167 . 1220 176 176 VAL CG2 C 20.925 0.063 . 1221 176 176 VAL N N 121.697 0.168 . 1222 177 177 THR H H 8.184 0.022 . 1223 177 177 THR HA H 4.956 0.018 . 1224 177 177 THR HB H 4.203 0.028 . 1225 177 177 THR HG2 H 0.998 0.035 . 1226 177 177 THR C C 172.554 0.101 . 1227 177 177 THR CA C 58.931 0.073 . 1228 177 177 THR CB C 73.177 0.062 . 1229 177 177 THR CG2 C 22.218 0.091 . 1230 177 177 THR N N 115.999 0.138 . 1231 178 178 GLY H H 7.744 0.033 . 1232 178 178 GLY HA2 H 3.775 0.027 . 1233 178 178 GLY HA3 H 4.049 0.019 . 1234 178 178 GLY C C 172.027 0.092 . 1235 178 178 GLY CA C 45.754 0.096 . 1236 178 178 GLY N N 103.141 0.087 . 1237 179 179 THR H H 9.264 0.022 . 1238 179 179 THR HA H 4.998 0.026 . 1239 179 179 THR HB H 3.793 0.019 . 1240 179 179 THR HG2 H 0.768 0.019 . 1241 179 179 THR C C 172.558 0.126 . 1242 179 179 THR CA C 60.007 0.091 . 1243 179 179 THR CB C 71.374 0.086 . 1244 179 179 THR CG2 C 21.206 0.075 . 1245 179 179 THR N N 114.542 0.111 . 1246 180 180 LEU H H 8.874 0.020 . 1247 180 180 LEU HA H 4.703 0.023 . 1248 180 180 LEU HB2 H 1.184 0.037 . 1249 180 180 LEU HB3 H 1.397 0.008 . 1250 180 180 LEU HG H 1.429 0.000 . 1251 180 180 LEU C C 176.526 0.141 . 1252 180 180 LEU CA C 52.385 0.089 . 1253 180 180 LEU CB C 42.233 0.120 . 1254 180 180 LEU CG C 27.040 0.064 . 1255 180 180 LEU N N 126.022 0.159 . 1256 181 181 GLY H H 8.819 0.044 . 1257 181 181 GLY HA2 H 3.395 0.007 . 1258 181 181 GLY HA3 H 4.110 0.024 . 1259 181 181 GLY C C 173.804 0.078 . 1260 181 181 GLY CA C 44.861 0.101 . 1261 181 181 GLY N N 115.445 0.119 . 1262 182 182 PRO HA H 4.498 0.037 . 1263 182 182 PRO HB2 H 1.817 0.016 . 1264 182 182 PRO HB3 H 2.140 0.024 . 1265 182 182 PRO HG2 H 1.633 0.004 . 1266 182 182 PRO HG3 H 1.942 0.003 . 1267 182 182 PRO C C 176.060 0.079 . 1268 182 182 PRO CA C 63.229 0.197 . 1269 182 182 PRO CB C 32.478 0.094 . 1270 182 182 PRO CG C 26.301 0.083 . 1271 182 182 PRO CD C 49.582 0.042 . 1272 183 183 VAL H H 8.550 0.030 . 1273 183 183 VAL HA H 5.042 0.016 . 1274 183 183 VAL HB H 1.564 0.000 . 1275 183 183 VAL C C 172.942 0.191 . 1276 183 183 VAL CA C 60.350 0.087 . 1277 183 183 VAL CB C 35.059 0.078 . 1278 183 183 VAL N N 121.932 0.078 . 1279 184 184 PRO HA H 4.450 0.031 . 1280 184 184 PRO HB2 H 1.800 0.006 . 1281 184 184 PRO HB3 H 2.175 0.007 . 1282 184 184 PRO HG2 H 1.879 0.050 . 1283 184 184 PRO HG3 H 1.931 0.000 . 1284 184 184 PRO HD2 H 3.671 0.009 . 1285 184 184 PRO HD3 H 3.958 0.000 . 1286 184 184 PRO C C 176.025 0.031 . 1287 184 184 PRO CA C 63.472 0.108 . 1288 184 184 PRO CB C 32.589 0.051 . 1289 184 184 PRO CG C 27.683 0.058 . 1290 184 184 PRO CD C 51.207 0.070 . 1291 185 185 VAL H H 8.593 0.035 . 1292 185 185 VAL HA H 4.852 0.010 . 1293 185 185 VAL HB H 1.420 0.009 . 1294 185 185 VAL HG1 H 0.709 0.007 . 1295 185 185 VAL C C 175.464 0.045 . 1296 185 185 VAL CA C 60.442 0.069 . 1297 185 185 VAL CB C 35.087 0.130 . 1298 185 185 VAL CG1 C 21.187 0.045 . 1299 185 185 VAL N N 121.934 0.087 . 1300 186 186 SER H H 8.653 0.025 . 1301 186 186 SER HA H 5.102 0.022 . 1302 186 186 SER HB2 H 3.749 0.015 . 1303 186 186 SER HB3 H 3.776 0.017 . 1304 186 186 SER C C 172.709 0.028 . 1305 186 186 SER CA C 57.108 0.076 . 1306 186 186 SER CB C 65.767 0.109 . 1307 186 186 SER N N 119.694 0.155 . 1308 187 187 THR H H 8.803 0.022 . 1309 187 187 THR HA H 4.720 0.019 . 1310 187 187 THR HB H 4.078 0.039 . 1311 187 187 THR HG2 H 0.565 0.043 . 1312 187 187 THR C C 171.769 0.043 . 1313 187 187 THR CA C 60.392 0.109 . 1314 187 187 THR CB C 68.694 0.157 . 1315 187 187 THR CG2 C 17.771 0.228 . 1316 187 187 THR N N 117.653 0.153 . 1317 188 188 LYS H H 8.349 0.044 . 1318 188 188 LYS HA H 5.211 0.020 . 1319 188 188 LYS HB2 H 1.453 0.013 . 1320 188 188 LYS HB3 H 1.571 0.018 . 1321 188 188 LYS HG2 H 1.408 0.022 . 1322 188 188 LYS HG3 H 1.206 0.022 . 1323 188 188 LYS HD2 H 1.418 0.024 . 1324 188 188 LYS HD3 H 1.595 0.000 . 1325 188 188 LYS HE2 H 2.753 0.023 . 1326 188 188 LYS HE3 H 2.804 0.074 . 1327 188 188 LYS C C 174.588 0.206 . 1328 188 188 LYS CA C 54.882 0.122 . 1329 188 188 LYS CB C 36.189 0.055 . 1330 188 188 LYS CG C 24.989 0.076 . 1331 188 188 LYS CD C 29.555 0.094 . 1332 188 188 LYS CE C 42.022 0.082 . 1333 188 188 LYS N N 124.152 0.210 . 1334 189 189 ILE H H 8.822 0.045 . 1335 189 189 ILE HA H 4.728 0.044 . 1336 189 189 ILE C C 172.603 0.145 . 1337 189 189 ILE CA C 58.909 0.067 . 1338 189 189 ILE N N 120.118 0.129 . 1339 190 190 GLU H H 8.501 0.058 . 1340 190 190 GLU HA H 4.363 0.035 . 1341 190 190 GLU HB2 H 1.802 0.000 . 1342 190 190 GLU HB3 H 2.030 0.000 . 1343 190 190 GLU C C 174.720 0.113 . 1344 190 190 GLU CA C 55.210 0.122 . 1345 190 190 GLU CB C 30.590 0.058 . 1346 190 190 GLU N N 128.107 0.281 . 1347 191 191 VAL H H 8.630 0.023 . 1348 191 191 VAL HA H 4.129 0.041 . 1349 191 191 VAL HB H 0.233 0.024 . 1350 191 191 VAL HG1 H 0.573 0.004 . 1351 191 191 VAL HG2 H 0.791 0.000 . 1352 191 191 VAL C C 173.440 0.052 . 1353 191 191 VAL CA C 61.010 0.106 . 1354 191 191 VAL CB C 32.908 0.155 . 1355 191 191 VAL CG1 C 21.124 0.029 . 1356 191 191 VAL CG2 C 21.592 0.020 . 1357 191 191 VAL N N 126.076 0.151 . 1358 193 193 PRO HA H 5.355 0.020 . 1359 193 193 PRO HB2 H 1.586 0.054 . 1360 193 193 PRO HB3 H 1.697 0.009 . 1361 193 193 PRO HG2 H 1.282 0.060 . 1362 193 193 PRO HG3 H 1.897 0.043 . 1363 193 193 PRO HD2 H 1.151 0.049 . 1364 193 193 PRO HD3 H 3.515 0.005 . 1365 193 193 PRO C C 175.125 0.003 . 1366 193 193 PRO CA C 61.165 0.070 . 1367 193 193 PRO CB C 30.347 0.135 . 1368 193 193 PRO CG C 27.181 0.127 . 1369 193 193 PRO CD C 47.346 0.087 . 1370 194 194 PHE H H 9.236 0.035 . 1371 194 194 PHE HA H 5.392 0.028 . 1372 194 194 PHE HB2 H 2.502 0.004 . 1373 194 194 PHE HB3 H 2.782 0.003 . 1374 194 194 PHE C C 174.909 0.115 . 1375 194 194 PHE CA C 55.980 0.075 . 1376 194 194 PHE CB C 41.634 0.098 . 1377 194 194 PHE N N 122.731 0.110 . 1378 195 195 ILE H H 9.338 0.022 . 1379 195 195 ILE HA H 4.752 0.060 . 1380 195 195 ILE HB H 1.526 0.061 . 1381 195 195 ILE HG12 H 0.693 0.010 . 1382 195 195 ILE HG13 H 1.370 0.013 . 1383 195 195 ILE HG2 H 0.502 0.015 . 1384 195 195 ILE HD1 H 0.433 0.005 . 1385 195 195 ILE C C 175.766 0.054 . 1386 195 195 ILE CA C 60.326 0.079 . 1387 195 195 ILE CB C 39.341 0.144 . 1388 195 195 ILE CG1 C 26.974 0.056 . 1389 195 195 ILE CG2 C 17.754 0.126 . 1390 195 195 ILE CD1 C 13.329 0.081 . 1391 195 195 ILE N N 121.796 0.148 . 1392 196 196 LEU H H 9.696 0.028 . 1393 196 196 LEU HA H 4.947 0.008 . 1394 196 196 LEU HB2 H 2.090 0.000 . 1395 196 196 LEU HB3 H 2.494 0.000 . 1396 196 196 LEU C C 174.634 0.138 . 1397 196 196 LEU CA C 54.440 0.046 . 1398 196 196 LEU CB C 43.727 0.000 . 1399 196 196 LEU N N 134.505 0.065 . 1400 197 197 SER H H 9.429 0.022 . 1401 197 197 SER HA H 5.336 0.031 . 1402 197 197 SER HB2 H 2.939 0.004 . 1403 197 197 SER HB3 H 3.654 0.035 . 1404 197 197 SER C C 172.070 0.026 . 1405 197 197 SER CA C 58.700 0.064 . 1406 197 197 SER CB C 64.761 0.086 . 1407 197 197 SER N N 124.217 0.284 . 1408 198 198 LEU H H 8.856 0.040 . 1409 198 198 LEU HA H 5.137 0.027 . 1410 198 198 LEU HB2 H 1.417 0.032 . 1411 198 198 LEU HB3 H 1.704 0.039 . 1412 198 198 LEU C C 175.777 0.116 . 1413 198 198 LEU CA C 53.529 0.112 . 1414 198 198 LEU CB C 46.700 0.059 . 1415 198 198 LEU N N 124.968 0.088 . 1416 199 199 GLY H H 8.802 0.029 . 1417 199 199 GLY HA2 H 3.802 0.044 . 1418 199 199 GLY HA3 H 4.808 0.053 . 1419 199 199 GLY C C 172.261 0.095 . 1420 199 199 GLY CA C 47.817 0.101 . 1421 199 199 GLY N N 111.522 0.160 . 1422 200 200 ALA H H 8.642 0.033 . 1423 200 200 ALA HA H 5.432 0.014 . 1424 200 200 ALA HB H 1.463 0.028 . 1425 200 200 ALA C C 175.123 0.108 . 1426 200 200 ALA CA C 50.567 0.062 . 1427 200 200 ALA CB C 24.005 0.091 . 1428 200 200 ALA N N 123.595 0.160 . 1429 201 201 SER H H 9.081 0.026 . 1430 201 201 SER HA H 5.380 0.044 . 1431 201 201 SER HB2 H 2.951 0.000 . 1432 201 201 SER HB3 H 3.290 0.000 . 1433 201 201 SER C C 171.616 0.035 . 1434 201 201 SER CA C 57.749 0.082 . 1435 201 201 SER CB C 66.128 0.100 . 1436 201 201 SER N N 114.658 0.117 . 1437 202 202 TYR H H 9.074 0.021 . 1438 202 202 TYR HA H 4.409 0.023 . 1439 202 202 TYR HB2 H 2.184 0.000 . 1440 202 202 TYR HB3 H 2.626 0.000 . 1441 202 202 TYR C C 175.125 0.043 . 1442 202 202 TYR CA C 56.390 0.103 . 1443 202 202 TYR CB C 41.661 0.055 . 1444 202 202 TYR N N 124.888 0.133 . 1445 203 203 VAL H H 8.437 0.008 . 1446 203 203 VAL C C 174.761 0.368 . 1447 203 203 VAL CA C 56.706 0.000 . 1448 203 203 VAL N N 120.911 0.028 . 1449 204 204 PHE H H 9.287 0.028 . 1450 204 204 PHE CA C 56.721 0.000 . 1451 204 204 PHE N N 126.178 0.232 . stop_ save_