data_10074 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The first C2 domain of human synaptotagmin XIII ; _BMRB_accession_number 10074 _BMRB_flat_file_name bmr10074.str _Entry_type original _Submission_date 2006-12-25 _Accession_date 2006-12-27 _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 Nagashima T. . . 2 Hayashi F. . . 3 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 709 "13C chemical shifts" 549 "15N chemical shifts" 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-14 original author . stop_ _Original_release_date 2008-08-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'The first C2 domain of human synaptotagmin XIII' _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 Nagashima T. . . 2 Hayashi F. . . 3 Yokoyama S. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'synaptotagmin XIII' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'synaptotagmin XIII' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state 'protein monomer' _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'C2 domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 138 _Mol_residue_sequence ; GSSGSSGSWNQAPKLHYCLD YDCQKAELFVTRLEAVTSNH DGGCDCYVQGSVANRTGSVE AQTALKKRQLHTTWEEGLVL PLAEEELPTATLTLTLRTCD RFSRHSVAGELRLGLDGTSV PLGAAQWGELKTSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 SER 9 TRP 10 ASN 11 GLN 12 ALA 13 PRO 14 LYS 15 LEU 16 HIS 17 TYR 18 CYS 19 LEU 20 ASP 21 TYR 22 ASP 23 CYS 24 GLN 25 LYS 26 ALA 27 GLU 28 LEU 29 PHE 30 VAL 31 THR 32 ARG 33 LEU 34 GLU 35 ALA 36 VAL 37 THR 38 SER 39 ASN 40 HIS 41 ASP 42 GLY 43 GLY 44 CYS 45 ASP 46 CYS 47 TYR 48 VAL 49 GLN 50 GLY 51 SER 52 VAL 53 ALA 54 ASN 55 ARG 56 THR 57 GLY 58 SER 59 VAL 60 GLU 61 ALA 62 GLN 63 THR 64 ALA 65 LEU 66 LYS 67 LYS 68 ARG 69 GLN 70 LEU 71 HIS 72 THR 73 THR 74 TRP 75 GLU 76 GLU 77 GLY 78 LEU 79 VAL 80 LEU 81 PRO 82 LEU 83 ALA 84 GLU 85 GLU 86 GLU 87 LEU 88 PRO 89 THR 90 ALA 91 THR 92 LEU 93 THR 94 LEU 95 THR 96 LEU 97 ARG 98 THR 99 CYS 100 ASP 101 ARG 102 PHE 103 SER 104 ARG 105 HIS 106 SER 107 VAL 108 ALA 109 GLY 110 GLU 111 LEU 112 ARG 113 LEU 114 GLY 115 LEU 116 ASP 117 GLY 118 THR 119 SER 120 VAL 121 PRO 122 LEU 123 GLY 124 ALA 125 ALA 126 GLN 127 TRP 128 GLY 129 GLU 130 LEU 131 LYS 132 THR 133 SER 134 GLY 135 PRO 136 SER 137 SER 138 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1WFM "The First C2 Domain Of Human Synaptotagmin Xiii" 100.00 138 100.00 100.00 1.39e-94 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'cell free synthesis' . . . . plasmid P040113-87 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.07 mM '[U-13C; U-15N]' d-TRIS 20 mM . NaCl 100 mM . d-DTT 5 mM . NaN3 0.02 % . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 20020425 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Kujira _Version 0.8992 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CYANA _Version 1.0.7 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task processing refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_15N-separated_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 13C-separated NOESY' '3D 15N-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'synaptotagmin XIII' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 9 9 TRP HA H 4.641 0.030 1 2 9 9 TRP HB2 H 3.262 0.030 2 3 9 9 TRP HB3 H 3.236 0.030 2 4 9 9 TRP HD1 H 7.202 0.030 1 5 9 9 TRP HE1 H 10.086 0.030 1 6 9 9 TRP HE3 H 7.554 0.030 1 7 9 9 TRP HZ2 H 7.382 0.030 1 8 9 9 TRP HZ3 H 7.069 0.030 1 9 9 9 TRP HH2 H 7.105 0.030 1 10 9 9 TRP CA C 57.489 0.300 1 11 9 9 TRP CB C 29.454 0.300 1 12 9 9 TRP CD1 C 127.088 0.300 1 13 9 9 TRP CE3 C 120.852 0.300 1 14 9 9 TRP CZ2 C 114.516 0.300 1 15 9 9 TRP CZ3 C 121.964 0.300 1 16 9 9 TRP CH2 C 124.504 0.300 1 17 9 9 TRP NE1 N 129.519 0.300 1 18 11 11 GLN HA H 4.181 0.030 1 19 11 11 GLN HB2 H 2.018 0.030 2 20 11 11 GLN HB3 H 1.800 0.030 2 21 11 11 GLN HG2 H 2.160 0.030 1 22 11 11 GLN HG3 H 2.160 0.030 1 23 11 11 GLN HE21 H 7.462 0.030 2 24 11 11 GLN HE22 H 6.781 0.030 2 25 11 11 GLN C C 175.026 0.300 1 26 11 11 GLN CA C 55.302 0.300 1 27 11 11 GLN CB C 29.693 0.300 1 28 11 11 GLN CG C 33.732 0.300 1 29 11 11 GLN NE2 N 112.588 0.300 1 30 12 12 ALA H H 8.217 0.030 1 31 12 12 ALA HA H 4.542 0.030 1 32 12 12 ALA HB H 1.435 0.030 1 33 12 12 ALA C C 175.375 0.300 1 34 12 12 ALA CA C 50.810 0.300 1 35 12 12 ALA CB C 18.039 0.300 1 36 12 12 ALA N N 127.011 0.300 1 37 13 13 PRO HA H 4.879 0.030 1 38 13 13 PRO HB2 H 2.389 0.030 2 39 13 13 PRO HB3 H 1.869 0.030 2 40 13 13 PRO HG2 H 2.147 0.030 2 41 13 13 PRO HG3 H 2.084 0.030 2 42 13 13 PRO HD2 H 3.894 0.030 2 43 13 13 PRO HD3 H 3.766 0.030 2 44 13 13 PRO C C 175.666 0.300 1 45 13 13 PRO CA C 62.880 0.300 1 46 13 13 PRO CB C 32.364 0.300 1 47 13 13 PRO CG C 27.283 0.300 1 48 13 13 PRO CD C 50.379 0.300 1 49 14 14 LYS H H 8.507 0.030 1 50 14 14 LYS HA H 5.407 0.030 1 51 14 14 LYS HB2 H 2.092 0.030 2 52 14 14 LYS HB3 H 1.724 0.030 2 53 14 14 LYS HG2 H 1.506 0.030 2 54 14 14 LYS HG3 H 1.396 0.030 2 55 14 14 LYS HD2 H 1.403 0.030 2 56 14 14 LYS HD3 H 1.217 0.030 2 57 14 14 LYS HE2 H 2.504 0.030 2 58 14 14 LYS HE3 H 2.318 0.030 2 59 14 14 LYS C C 174.459 0.300 1 60 14 14 LYS CA C 54.949 0.300 1 61 14 14 LYS CB C 37.926 0.300 1 62 14 14 LYS CG C 24.683 0.300 1 63 14 14 LYS CD C 29.513 0.300 1 64 14 14 LYS CE C 41.836 0.300 1 65 14 14 LYS N N 117.505 0.300 1 66 15 15 LEU H H 9.306 0.030 1 67 15 15 LEU HA H 5.706 0.030 1 68 15 15 LEU HB2 H 1.866 0.030 2 69 15 15 LEU HB3 H 1.289 0.030 2 70 15 15 LEU HG H 1.906 0.030 1 71 15 15 LEU HD1 H 0.737 0.030 1 72 15 15 LEU HD2 H 0.998 0.030 1 73 15 15 LEU C C 173.945 0.300 1 74 15 15 LEU CA C 53.137 0.300 1 75 15 15 LEU CB C 48.081 0.300 1 76 15 15 LEU CG C 26.942 0.300 1 77 15 15 LEU CD1 C 27.445 0.300 2 78 15 15 LEU CD2 C 25.009 0.300 2 79 15 15 LEU N N 122.874 0.300 1 80 16 16 HIS H H 9.504 0.030 1 81 16 16 HIS HA H 4.786 0.030 1 82 16 16 HIS HB2 H 2.241 0.030 2 83 16 16 HIS HB3 H 0.391 0.030 2 84 16 16 HIS HD2 H 4.671 0.030 1 85 16 16 HIS HE1 H 7.258 0.030 1 86 16 16 HIS C C 173.457 0.300 1 87 16 16 HIS CA C 54.650 0.300 1 88 16 16 HIS CB C 29.123 0.300 1 89 16 16 HIS CD2 C 125.457 0.300 1 90 16 16 HIS CE1 C 135.386 0.300 1 91 16 16 HIS N N 130.219 0.300 1 92 17 17 TYR H H 7.540 0.030 1 93 17 17 TYR HA H 4.696 0.030 1 94 17 17 TYR HB2 H 2.828 0.030 2 95 17 17 TYR HB3 H 2.323 0.030 2 96 17 17 TYR HD1 H 6.453 0.030 1 97 17 17 TYR HD2 H 6.453 0.030 1 98 17 17 TYR HE1 H 6.344 0.030 1 99 17 17 TYR HE2 H 6.344 0.030 1 100 17 17 TYR C C 172.149 0.300 1 101 17 17 TYR CA C 56.588 0.300 1 102 17 17 TYR CB C 40.604 0.300 1 103 17 17 TYR CD1 C 132.640 0.300 1 104 17 17 TYR CD2 C 132.640 0.300 1 105 17 17 TYR CE1 C 117.568 0.300 1 106 17 17 TYR CE2 C 117.568 0.300 1 107 17 17 TYR N N 116.530 0.300 1 108 18 18 CYS H H 7.964 0.030 1 109 18 18 CYS HA H 4.204 0.030 1 110 18 18 CYS HB2 H 2.890 0.030 2 111 18 18 CYS HB3 H 1.844 0.030 2 112 18 18 CYS C C 172.575 0.300 1 113 18 18 CYS CA C 58.588 0.300 1 114 18 18 CYS CB C 28.274 0.300 1 115 18 18 CYS N N 118.927 0.300 1 116 19 19 LEU H H 9.221 0.030 1 117 19 19 LEU HA H 5.394 0.030 1 118 19 19 LEU HB2 H 2.017 0.030 2 119 19 19 LEU HB3 H 1.192 0.030 2 120 19 19 LEU HG H 1.897 0.030 1 121 19 19 LEU HD1 H 0.800 0.030 1 122 19 19 LEU HD2 H 0.770 0.030 1 123 19 19 LEU C C 175.259 0.300 1 124 19 19 LEU CA C 53.253 0.300 1 125 19 19 LEU CB C 44.701 0.300 1 126 19 19 LEU CG C 26.857 0.300 1 127 19 19 LEU CD1 C 25.686 0.300 2 128 19 19 LEU CD2 C 25.047 0.300 2 129 19 19 LEU N N 129.248 0.300 1 130 20 20 ASP H H 8.917 0.030 1 131 20 20 ASP HA H 5.059 0.030 1 132 20 20 ASP HB2 H 2.567 0.030 2 133 20 20 ASP HB3 H 2.548 0.030 2 134 20 20 ASP C C 173.490 0.300 1 135 20 20 ASP CA C 54.007 0.300 1 136 20 20 ASP CB C 45.476 0.300 1 137 20 20 ASP N N 120.456 0.300 1 138 21 21 TYR H H 9.152 0.030 1 139 21 21 TYR HA H 5.184 0.030 1 140 21 21 TYR HB2 H 2.806 0.030 2 141 21 21 TYR HB3 H 2.679 0.030 2 142 21 21 TYR HD1 H 6.821 0.030 1 143 21 21 TYR HD2 H 6.821 0.030 1 144 21 21 TYR HE1 H 6.655 0.030 1 145 21 21 TYR HE2 H 6.655 0.030 1 146 21 21 TYR C C 173.529 0.300 1 147 21 21 TYR CA C 57.674 0.300 1 148 21 21 TYR CB C 41.959 0.300 1 149 21 21 TYR CD1 C 132.816 0.300 1 150 21 21 TYR CD2 C 132.816 0.300 1 151 21 21 TYR CE1 C 116.989 0.300 1 152 21 21 TYR CE2 C 116.989 0.300 1 153 21 21 TYR N N 122.077 0.300 1 154 22 22 ASP H H 8.116 0.030 1 155 22 22 ASP HA H 4.788 0.030 1 156 22 22 ASP HB2 H 2.784 0.030 2 157 22 22 ASP HB3 H 2.449 0.030 2 158 22 22 ASP C C 175.880 0.300 1 159 22 22 ASP CA C 52.139 0.300 1 160 22 22 ASP CB C 43.361 0.300 1 161 22 22 ASP N N 128.831 0.300 1 162 23 23 CYS H H 8.753 0.030 1 163 23 23 CYS HA H 4.199 0.030 1 164 23 23 CYS HB2 H 3.140 0.030 2 165 23 23 CYS HB3 H 3.086 0.030 2 166 23 23 CYS C C 175.893 0.300 1 167 23 23 CYS CA C 60.248 0.300 1 168 23 23 CYS CB C 27.492 0.300 1 169 23 23 CYS N N 123.026 0.300 1 170 24 24 GLN H H 8.311 0.030 1 171 24 24 GLN HA H 4.177 0.030 1 172 24 24 GLN HB2 H 2.255 0.030 2 173 24 24 GLN HB3 H 2.167 0.030 2 174 24 24 GLN HG2 H 2.465 0.030 2 175 24 24 GLN HG3 H 2.367 0.030 2 176 24 24 GLN HE21 H 7.575 0.030 2 177 24 24 GLN HE22 H 6.849 0.030 2 178 24 24 GLN C C 178.186 0.300 1 179 24 24 GLN CA C 58.589 0.300 1 180 24 24 GLN CB C 28.354 0.300 1 181 24 24 GLN CG C 34.546 0.300 1 182 24 24 GLN N N 121.267 0.300 1 183 24 24 GLN NE2 N 112.496 0.300 1 184 25 25 LYS H H 7.759 0.030 1 185 25 25 LYS HA H 4.035 0.030 1 186 25 25 LYS HB2 H 1.807 0.030 2 187 25 25 LYS HB3 H 1.254 0.030 2 188 25 25 LYS HG2 H 1.451 0.030 2 189 25 25 LYS HG3 H 1.274 0.030 2 190 25 25 LYS HD2 H 1.737 0.030 2 191 25 25 LYS HD3 H 1.614 0.030 2 192 25 25 LYS HE2 H 2.969 0.030 1 193 25 25 LYS HE3 H 2.969 0.030 1 194 25 25 LYS C C 175.627 0.300 1 195 25 25 LYS CA C 56.551 0.300 1 196 25 25 LYS CB C 33.454 0.300 1 197 25 25 LYS CG C 25.781 0.300 1 198 25 25 LYS CD C 28.980 0.300 1 199 25 25 LYS CE C 42.022 0.300 1 200 25 25 LYS N N 117.645 0.300 1 201 26 26 ALA H H 7.864 0.030 1 202 26 26 ALA HA H 4.010 0.030 1 203 26 26 ALA HB H 1.403 0.030 1 204 26 26 ALA C C 176.303 0.300 1 205 26 26 ALA CA C 52.387 0.300 1 206 26 26 ALA CB C 16.207 0.300 1 207 26 26 ALA N N 121.847 0.300 1 208 27 27 GLU H H 6.976 0.030 1 209 27 27 GLU HA H 4.590 0.030 1 210 27 27 GLU HB2 H 1.420 0.030 2 211 27 27 GLU HB3 H 1.237 0.030 2 212 27 27 GLU HG2 H 2.101 0.030 2 213 27 27 GLU HG3 H 1.661 0.030 2 214 27 27 GLU C C 172.462 0.300 1 215 27 27 GLU CA C 54.921 0.300 1 216 27 27 GLU CB C 35.298 0.300 1 217 27 27 GLU CG C 36.317 0.300 1 218 27 27 GLU N N 116.383 0.300 1 219 28 28 LEU H H 8.979 0.030 1 220 28 28 LEU HA H 4.902 0.030 1 221 28 28 LEU HB2 H 2.063 0.030 2 222 28 28 LEU HB3 H 1.323 0.030 2 223 28 28 LEU HG H 1.546 0.030 1 224 28 28 LEU HD1 H 0.804 0.030 1 225 28 28 LEU HD2 H 0.985 0.030 1 226 28 28 LEU C C 173.937 0.300 1 227 28 28 LEU CA C 53.403 0.300 1 228 28 28 LEU CB C 45.078 0.300 1 229 28 28 LEU CG C 27.333 0.300 1 230 28 28 LEU CD1 C 27.717 0.300 2 231 28 28 LEU CD2 C 23.829 0.300 2 232 28 28 LEU N N 123.878 0.300 1 233 29 29 PHE H H 9.364 0.030 1 234 29 29 PHE HA H 5.466 0.030 1 235 29 29 PHE HB2 H 3.002 0.030 2 236 29 29 PHE HB3 H 2.980 0.030 2 237 29 29 PHE HD1 H 7.114 0.030 1 238 29 29 PHE HD2 H 7.114 0.030 1 239 29 29 PHE HE1 H 7.279 0.030 1 240 29 29 PHE HE2 H 7.279 0.030 1 241 29 29 PHE HZ H 7.261 0.030 1 242 29 29 PHE C C 175.873 0.300 1 243 29 29 PHE CA C 55.351 0.300 1 244 29 29 PHE CB C 41.547 0.300 1 245 29 29 PHE CD1 C 131.081 0.300 1 246 29 29 PHE CD2 C 131.081 0.300 1 247 29 29 PHE CE1 C 131.696 0.300 1 248 29 29 PHE CE2 C 131.696 0.300 1 249 29 29 PHE CZ C 129.983 0.300 1 250 29 29 PHE N N 125.479 0.300 1 251 30 30 VAL H H 8.963 0.030 1 252 30 30 VAL HA H 5.077 0.030 1 253 30 30 VAL HB H 2.033 0.030 1 254 30 30 VAL HG1 H 0.945 0.030 1 255 30 30 VAL HG2 H 0.752 0.030 1 256 30 30 VAL C C 175.682 0.300 1 257 30 30 VAL CA C 60.826 0.300 1 258 30 30 VAL CB C 32.331 0.300 1 259 30 30 VAL CG1 C 22.188 0.300 2 260 30 30 VAL CG2 C 19.880 0.300 2 261 30 30 VAL N N 124.963 0.300 1 262 31 31 THR H H 9.065 0.030 1 263 31 31 THR HA H 4.828 0.030 1 264 31 31 THR HB H 4.366 0.030 1 265 31 31 THR HG2 H 1.172 0.030 1 266 31 31 THR C C 172.852 0.300 1 267 31 31 THR CA C 59.675 0.300 1 268 31 31 THR CB C 73.026 0.300 1 269 31 31 THR CG2 C 21.912 0.300 1 270 31 31 THR N N 115.652 0.300 1 271 32 32 ARG H H 8.593 0.030 1 272 32 32 ARG HA H 3.982 0.030 1 273 32 32 ARG HB2 H 1.992 0.030 2 274 32 32 ARG HB3 H 1.813 0.030 2 275 32 32 ARG HG2 H 1.618 0.030 1 276 32 32 ARG HG3 H 1.618 0.030 1 277 32 32 ARG HD2 H 3.131 0.030 1 278 32 32 ARG HD3 H 3.131 0.030 1 279 32 32 ARG HE H 7.261 0.030 1 280 32 32 ARG C C 176.036 0.300 1 281 32 32 ARG CA C 55.484 0.300 1 282 32 32 ARG CB C 26.314 0.300 1 283 32 32 ARG CG C 26.358 0.300 1 284 32 32 ARG CD C 43.017 0.300 1 285 32 32 ARG N N 110.997 0.300 1 286 33 33 LEU H H 8.558 0.030 1 287 33 33 LEU HA H 5.123 0.030 1 288 33 33 LEU HB2 H 2.216 0.030 2 289 33 33 LEU HB3 H 1.217 0.030 2 290 33 33 LEU HG H 1.539 0.030 1 291 33 33 LEU HD1 H 0.645 0.030 1 292 33 33 LEU HD2 H 0.975 0.030 1 293 33 33 LEU C C 178.338 0.300 1 294 33 33 LEU CA C 55.852 0.300 1 295 33 33 LEU CB C 43.586 0.300 1 296 33 33 LEU CG C 27.398 0.300 1 297 33 33 LEU CD1 C 25.940 0.300 2 298 33 33 LEU CD2 C 23.997 0.300 2 299 33 33 LEU N N 118.274 0.300 1 300 34 34 GLU H H 8.182 0.030 1 301 34 34 GLU HA H 5.514 0.030 1 302 34 34 GLU HB2 H 2.160 0.030 2 303 34 34 GLU HB3 H 1.913 0.030 2 304 34 34 GLU HG2 H 2.287 0.030 1 305 34 34 GLU HG3 H 2.287 0.030 1 306 34 34 GLU C C 174.580 0.300 1 307 34 34 GLU CA C 54.113 0.300 1 308 34 34 GLU CB C 34.362 0.300 1 309 34 34 GLU CG C 35.451 0.300 1 310 34 34 GLU N N 120.650 0.300 1 311 35 35 ALA H H 9.913 0.030 1 312 35 35 ALA HA H 6.052 0.030 1 313 35 35 ALA HB H 1.606 0.030 1 314 35 35 ALA C C 177.135 0.300 1 315 35 35 ALA CA C 51.096 0.300 1 316 35 35 ALA CB C 23.627 0.300 1 317 35 35 ALA N N 123.214 0.300 1 318 36 36 VAL H H 9.262 0.030 1 319 36 36 VAL HA H 5.461 0.030 1 320 36 36 VAL HB H 1.755 0.030 1 321 36 36 VAL HG1 H 0.678 0.030 1 322 36 36 VAL HG2 H 0.701 0.030 1 323 36 36 VAL C C 175.709 0.300 1 324 36 36 VAL CA C 61.172 0.300 1 325 36 36 VAL CB C 34.066 0.300 1 326 36 36 VAL CG1 C 21.680 0.300 2 327 36 36 VAL CG2 C 20.807 0.300 2 328 36 36 VAL N N 125.374 0.300 1 329 37 37 THR H H 8.838 0.030 1 330 37 37 THR HA H 4.770 0.030 1 331 37 37 THR HB H 4.328 0.030 1 332 37 37 THR HG2 H 1.149 0.030 1 333 37 37 THR C C 173.036 0.300 1 334 37 37 THR CA C 59.575 0.300 1 335 37 37 THR CB C 71.339 0.300 1 336 37 37 THR CG2 C 21.167 0.300 1 337 37 37 THR N N 117.739 0.300 1 338 38 38 SER H H 8.711 0.030 1 339 38 38 SER HA H 4.465 0.030 1 340 38 38 SER HB2 H 3.906 0.030 2 341 38 38 SER HB3 H 3.824 0.030 2 342 38 38 SER C C 174.508 0.300 1 343 38 38 SER CA C 58.427 0.300 1 344 38 38 SER CB C 64.235 0.300 1 345 38 38 SER N N 115.635 0.300 1 346 40 40 HIS HA H 4.526 0.030 1 347 40 40 HIS HB2 H 3.018 0.030 1 348 40 40 HIS HB3 H 3.018 0.030 1 349 40 40 HIS HD2 H 6.921 0.030 1 350 40 40 HIS HE1 H 7.754 0.030 1 351 40 40 HIS CA C 56.480 0.300 1 352 40 40 HIS CB C 31.086 0.300 1 353 40 40 HIS CD2 C 119.929 0.300 1 354 40 40 HIS CE1 C 138.551 0.300 1 355 41 41 ASP HA H 4.575 0.030 1 356 41 41 ASP HB2 H 2.650 0.030 1 357 41 41 ASP HB3 H 2.650 0.030 1 358 41 41 ASP C C 176.546 0.300 1 359 41 41 ASP CA C 54.442 0.300 1 360 41 41 ASP CB C 41.318 0.300 1 361 42 42 GLY H H 8.327 0.030 1 362 42 42 GLY HA2 H 4.000 0.030 1 363 42 42 GLY HA3 H 4.000 0.030 1 364 42 42 GLY C C 174.851 0.300 1 365 42 42 GLY CA C 45.422 0.300 1 366 42 42 GLY N N 109.191 0.300 1 367 43 43 GLY H H 8.527 0.030 1 368 43 43 GLY HA2 H 4.091 0.030 2 369 43 43 GLY HA3 H 3.847 0.030 2 370 43 43 GLY C C 174.004 0.300 1 371 43 43 GLY CA C 46.005 0.300 1 372 43 43 GLY N N 108.821 0.300 1 373 44 44 CYS H H 8.053 0.030 1 374 44 44 CYS HA H 4.779 0.030 1 375 44 44 CYS HB2 H 3.031 0.030 1 376 44 44 CYS HB3 H 3.031 0.030 1 377 44 44 CYS C C 173.386 0.300 1 378 44 44 CYS CA C 58.097 0.300 1 379 44 44 CYS CB C 29.611 0.300 1 380 44 44 CYS N N 117.416 0.300 1 381 45 45 ASP H H 8.314 0.030 1 382 45 45 ASP HA H 5.608 0.030 1 383 45 45 ASP HB2 H 2.523 0.030 1 384 45 45 ASP HB3 H 2.523 0.030 1 385 45 45 ASP C C 176.203 0.300 1 386 45 45 ASP CA C 53.888 0.300 1 387 45 45 ASP CB C 45.096 0.300 1 388 45 45 ASP N N 120.919 0.300 1 389 46 46 CYS H H 10.071 0.030 1 390 46 46 CYS HA H 5.947 0.030 1 391 46 46 CYS HB2 H 3.077 0.030 1 392 46 46 CYS HB3 H 3.077 0.030 1 393 46 46 CYS C C 171.791 0.300 1 394 46 46 CYS CA C 56.564 0.300 1 395 46 46 CYS CB C 32.724 0.300 1 396 46 46 CYS N N 114.519 0.300 1 397 47 47 TYR H H 8.971 0.030 1 398 47 47 TYR HA H 4.727 0.030 1 399 47 47 TYR HB2 H 3.136 0.030 2 400 47 47 TYR HB3 H 2.686 0.030 2 401 47 47 TYR HD1 H 6.584 0.030 1 402 47 47 TYR HD2 H 6.584 0.030 1 403 47 47 TYR HE1 H 6.522 0.030 1 404 47 47 TYR HE2 H 6.522 0.030 1 405 47 47 TYR C C 171.172 0.300 1 406 47 47 TYR CA C 56.444 0.300 1 407 47 47 TYR CB C 39.370 0.300 1 408 47 47 TYR CD1 C 133.743 0.300 1 409 47 47 TYR CD2 C 133.743 0.300 1 410 47 47 TYR CE1 C 118.019 0.300 1 411 47 47 TYR CE2 C 118.019 0.300 1 412 47 47 TYR N N 116.137 0.300 1 413 48 48 VAL H H 7.740 0.030 1 414 48 48 VAL HA H 4.666 0.030 1 415 48 48 VAL HB H 1.236 0.030 1 416 48 48 VAL HG1 H 0.591 0.030 1 417 48 48 VAL HG2 H -0.114 0.030 1 418 48 48 VAL C C 174.553 0.300 1 419 48 48 VAL CA C 60.292 0.300 1 420 48 48 VAL CB C 33.467 0.300 1 421 48 48 VAL CG1 C 21.500 0.300 2 422 48 48 VAL CG2 C 21.456 0.300 2 423 48 48 VAL N N 118.993 0.300 1 424 49 49 GLN H H 8.987 0.030 1 425 49 49 GLN HA H 5.207 0.030 1 426 49 49 GLN HB2 H 2.077 0.030 2 427 49 49 GLN HB3 H 1.784 0.030 2 428 49 49 GLN HG2 H 2.445 0.030 2 429 49 49 GLN HG3 H 2.258 0.030 2 430 49 49 GLN HE21 H 7.244 0.030 2 431 49 49 GLN HE22 H 6.729 0.030 2 432 49 49 GLN C C 174.223 0.300 1 433 49 49 GLN CA C 53.574 0.300 1 434 49 49 GLN CB C 32.412 0.300 1 435 49 49 GLN CG C 33.810 0.300 1 436 49 49 GLN N N 127.233 0.300 1 437 49 49 GLN NE2 N 110.818 0.300 1 438 50 50 GLY H H 9.325 0.030 1 439 50 50 GLY HA2 H 5.418 0.030 2 440 50 50 GLY HA3 H 2.957 0.030 2 441 50 50 GLY C C 171.075 0.300 1 442 50 50 GLY CA C 44.296 0.300 1 443 50 50 GLY N N 113.122 0.300 1 444 51 51 SER H H 8.554 0.030 1 445 51 51 SER HA H 5.581 0.030 1 446 51 51 SER HB2 H 3.703 0.030 2 447 51 51 SER HB3 H 3.658 0.030 2 448 51 51 SER C C 174.294 0.300 1 449 51 51 SER CA C 56.015 0.300 1 450 51 51 SER CB C 65.224 0.300 1 451 51 51 SER N N 115.865 0.300 1 452 52 52 VAL H H 9.146 0.030 1 453 52 52 VAL HA H 5.008 0.030 1 454 52 52 VAL HB H 1.882 0.030 1 455 52 52 VAL HG1 H 0.834 0.030 1 456 52 52 VAL HG2 H 0.868 0.030 1 457 52 52 VAL C C 173.980 0.300 1 458 52 52 VAL CA C 60.105 0.300 1 459 52 52 VAL CB C 34.208 0.300 1 460 52 52 VAL CG1 C 23.498 0.300 2 461 52 52 VAL CG2 C 22.091 0.300 2 462 52 52 VAL N N 126.649 0.300 1 463 53 53 ALA H H 8.505 0.030 1 464 53 53 ALA HA H 4.926 0.030 1 465 53 53 ALA HB H 1.401 0.030 1 466 53 53 ALA C C 176.491 0.300 1 467 53 53 ALA CA C 51.085 0.300 1 468 53 53 ALA CB C 20.179 0.300 1 469 53 53 ALA N N 130.287 0.300 1 470 54 54 ASN H H 8.547 0.030 1 471 54 54 ASN HA H 5.032 0.030 1 472 54 54 ASN HB2 H 3.455 0.030 2 473 54 54 ASN HB3 H 2.485 0.030 2 474 54 54 ASN HD21 H 7.056 0.030 2 475 54 54 ASN HD22 H 6.783 0.030 2 476 54 54 ASN C C 175.598 0.300 1 477 54 54 ASN CA C 51.475 0.300 1 478 54 54 ASN CB C 39.889 0.300 1 479 54 54 ASN N N 121.526 0.300 1 480 54 54 ASN ND2 N 111.833 0.300 1 481 55 55 ARG H H 8.586 0.030 1 482 55 55 ARG HA H 4.112 0.030 1 483 55 55 ARG HB2 H 2.006 0.030 2 484 55 55 ARG HB3 H 1.889 0.030 2 485 55 55 ARG HG2 H 1.780 0.030 2 486 55 55 ARG HG3 H 1.725 0.030 2 487 55 55 ARG HD2 H 3.223 0.030 2 488 55 55 ARG HD3 H 3.174 0.030 2 489 55 55 ARG C C 178.044 0.300 1 490 55 55 ARG CA C 59.633 0.300 1 491 55 55 ARG CB C 30.496 0.300 1 492 55 55 ARG CG C 27.490 0.300 1 493 55 55 ARG CD C 43.515 0.300 1 494 55 55 ARG N N 117.514 0.300 1 495 56 56 THR H H 8.092 0.030 1 496 56 56 THR HA H 4.481 0.030 1 497 56 56 THR HB H 4.389 0.030 1 498 56 56 THR HG2 H 1.124 0.030 1 499 56 56 THR C C 174.411 0.300 1 500 56 56 THR CA C 61.630 0.300 1 501 56 56 THR CB C 69.921 0.300 1 502 56 56 THR CG2 C 21.721 0.300 1 503 56 56 THR N N 107.377 0.300 1 504 57 57 GLY H H 7.810 0.030 1 505 57 57 GLY HA2 H 4.272 0.030 2 506 57 57 GLY HA3 H 3.929 0.030 2 507 57 57 GLY C C 171.468 0.300 1 508 57 57 GLY CA C 45.942 0.300 1 509 57 57 GLY N N 111.983 0.300 1 510 58 58 SER H H 8.307 0.030 1 511 58 58 SER HA H 5.558 0.030 1 512 58 58 SER HB2 H 3.714 0.030 1 513 58 58 SER HB3 H 3.714 0.030 1 514 58 58 SER C C 173.548 0.300 1 515 58 58 SER CA C 57.357 0.300 1 516 58 58 SER CB C 65.867 0.300 1 517 58 58 SER N N 116.137 0.300 1 518 59 59 VAL H H 8.408 0.030 1 519 59 59 VAL HA H 4.554 0.030 1 520 59 59 VAL HB H 2.104 0.030 1 521 59 59 VAL HG1 H 1.031 0.030 1 522 59 59 VAL HG2 H 1.045 0.030 1 523 59 59 VAL C C 173.798 0.300 1 524 59 59 VAL CA C 60.760 0.300 1 525 59 59 VAL CB C 34.842 0.300 1 526 59 59 VAL CG1 C 21.583 0.300 2 527 59 59 VAL CG2 C 20.242 0.300 2 528 59 59 VAL N N 119.209 0.300 1 529 60 60 GLU H H 8.339 0.030 1 530 60 60 GLU HA H 5.664 0.030 1 531 60 60 GLU HB2 H 1.963 0.030 1 532 60 60 GLU HB3 H 1.963 0.030 1 533 60 60 GLU HG2 H 2.210 0.030 2 534 60 60 GLU HG3 H 2.081 0.030 2 535 60 60 GLU C C 175.419 0.300 1 536 60 60 GLU CA C 54.889 0.300 1 537 60 60 GLU CB C 34.527 0.300 1 538 60 60 GLU CG C 36.402 0.300 1 539 60 60 GLU N N 121.107 0.300 1 540 61 61 ALA H H 8.818 0.030 1 541 61 61 ALA HA H 4.678 0.030 1 542 61 61 ALA HB H 1.440 0.030 1 543 61 61 ALA C C 175.026 0.300 1 544 61 61 ALA CA C 51.862 0.300 1 545 61 61 ALA CB C 23.733 0.300 1 546 61 61 ALA N N 122.056 0.300 1 547 62 62 GLN H H 8.779 0.030 1 548 62 62 GLN HA H 5.653 0.030 1 549 62 62 GLN HB2 H 2.219 0.030 2 550 62 62 GLN HB3 H 2.135 0.030 2 551 62 62 GLN HG2 H 2.253 0.030 2 552 62 62 GLN HG3 H 2.226 0.030 2 553 62 62 GLN HE21 H 7.405 0.030 2 554 62 62 GLN HE22 H 6.410 0.030 2 555 62 62 GLN C C 175.928 0.300 1 556 62 62 GLN CA C 54.374 0.300 1 557 62 62 GLN CB C 33.347 0.300 1 558 62 62 GLN CG C 32.805 0.300 1 559 62 62 GLN N N 115.589 0.300 1 560 62 62 GLN NE2 N 111.585 0.300 1 561 63 63 THR H H 8.576 0.030 1 562 63 63 THR HA H 4.425 0.030 1 563 63 63 THR HB H 4.642 0.030 1 564 63 63 THR HG2 H 0.788 0.030 1 565 63 63 THR C C 173.956 0.300 1 566 63 63 THR CA C 60.970 0.300 1 567 63 63 THR CB C 72.974 0.300 1 568 63 63 THR CG2 C 21.004 0.300 1 569 63 63 THR N N 112.395 0.300 1 570 64 64 ALA H H 8.619 0.030 1 571 64 64 ALA HA H 4.357 0.030 1 572 64 64 ALA HB H 1.625 0.030 1 573 64 64 ALA C C 177.827 0.300 1 574 64 64 ALA CA C 52.185 0.300 1 575 64 64 ALA CB C 20.077 0.300 1 576 64 64 ALA N N 119.557 0.300 1 577 65 65 LEU H H 8.317 0.030 1 578 65 65 LEU HA H 4.797 0.030 1 579 65 65 LEU HB2 H 1.642 0.030 2 580 65 65 LEU HB3 H 1.489 0.030 2 581 65 65 LEU HG H 1.548 0.030 1 582 65 65 LEU HD1 H 0.751 0.030 1 583 65 65 LEU HD2 H 0.684 0.030 1 584 65 65 LEU C C 177.764 0.300 1 585 65 65 LEU CA C 56.218 0.300 1 586 65 65 LEU CB C 43.039 0.300 1 587 65 65 LEU CG C 29.130 0.300 1 588 65 65 LEU CD1 C 25.782 0.300 2 589 65 65 LEU CD2 C 24.663 0.300 2 590 65 65 LEU N N 121.454 0.300 1 591 66 66 LYS H H 9.214 0.030 1 592 66 66 LYS HA H 4.709 0.030 1 593 66 66 LYS HB2 H 1.651 0.030 2 594 66 66 LYS HB3 H 1.314 0.030 2 595 66 66 LYS HG2 H 1.247 0.030 2 596 66 66 LYS HG3 H 1.084 0.030 2 597 66 66 LYS HD2 H 1.464 0.030 2 598 66 66 LYS HD3 H 1.432 0.030 2 599 66 66 LYS HE2 H 3.024 0.030 2 600 66 66 LYS HE3 H 2.990 0.030 2 601 66 66 LYS C C 175.673 0.300 1 602 66 66 LYS CA C 53.977 0.300 1 603 66 66 LYS CB C 36.992 0.300 1 604 66 66 LYS CG C 24.916 0.300 1 605 66 66 LYS CD C 28.651 0.300 1 606 66 66 LYS CE C 42.098 0.300 1 607 66 66 LYS N N 121.843 0.300 1 608 67 67 LYS H H 8.317 0.030 1 609 67 67 LYS HA H 4.597 0.030 1 610 67 67 LYS HB2 H 1.805 0.030 2 611 67 67 LYS HB3 H 1.666 0.030 2 612 67 67 LYS HG2 H 1.523 0.030 2 613 67 67 LYS HG3 H 1.403 0.030 2 614 67 67 LYS HD2 H 1.702 0.030 2 615 67 67 LYS HD3 H 1.687 0.030 2 616 67 67 LYS HE2 H 3.005 0.030 1 617 67 67 LYS HE3 H 3.005 0.030 1 618 67 67 LYS C C 176.763 0.300 1 619 67 67 LYS CA C 56.789 0.300 1 620 67 67 LYS CB C 32.250 0.300 1 621 67 67 LYS CG C 24.516 0.300 1 622 67 67 LYS CD C 28.737 0.300 1 623 67 67 LYS CE C 42.060 0.300 1 624 67 67 LYS N N 122.549 0.300 1 625 68 68 ARG H H 8.665 0.030 1 626 68 68 ARG HA H 4.107 0.030 1 627 68 68 ARG HB2 H 1.943 0.030 2 628 68 68 ARG HB3 H 1.395 0.030 2 629 68 68 ARG HG2 H 1.655 0.030 2 630 68 68 ARG HG3 H 1.462 0.030 2 631 68 68 ARG HD2 H 3.095 0.030 2 632 68 68 ARG HD3 H 2.907 0.030 2 633 68 68 ARG C C 175.485 0.300 1 634 68 68 ARG CA C 58.284 0.300 1 635 68 68 ARG CB C 30.774 0.300 1 636 68 68 ARG CG C 26.711 0.300 1 637 68 68 ARG CD C 44.030 0.300 1 638 68 68 ARG N N 125.374 0.300 1 639 69 69 GLN H H 7.703 0.030 1 640 69 69 GLN HA H 4.632 0.030 1 641 69 69 GLN HB2 H 2.262 0.030 2 642 69 69 GLN HB3 H 1.750 0.030 2 643 69 69 GLN HG2 H 2.248 0.030 1 644 69 69 GLN HG3 H 2.248 0.030 1 645 69 69 GLN HE21 H 7.560 0.030 2 646 69 69 GLN HE22 H 6.915 0.030 2 647 69 69 GLN C C 175.166 0.300 1 648 69 69 GLN CA C 53.750 0.300 1 649 69 69 GLN CB C 31.816 0.300 1 650 69 69 GLN CG C 33.850 0.300 1 651 69 69 GLN N N 126.586 0.300 1 652 69 69 GLN NE2 N 112.103 0.300 1 653 70 70 LEU H H 8.459 0.030 1 654 70 70 LEU HA H 4.140 0.030 1 655 70 70 LEU HB2 H 1.650 0.030 1 656 70 70 LEU HB3 H 1.650 0.030 1 657 70 70 LEU HG H 1.630 0.030 1 658 70 70 LEU HD1 H 0.863 0.030 1 659 70 70 LEU HD2 H 0.769 0.030 1 660 70 70 LEU C C 176.323 0.300 1 661 70 70 LEU CA C 58.983 0.300 1 662 70 70 LEU CB C 41.008 0.300 1 663 70 70 LEU CG C 27.173 0.300 1 664 70 70 LEU CD1 C 24.985 0.300 2 665 70 70 LEU CD2 C 24.036 0.300 2 666 70 70 LEU N N 123.210 0.300 1 667 71 71 HIS H H 7.834 0.030 1 668 71 71 HIS HA H 5.522 0.030 1 669 71 71 HIS HB2 H 3.164 0.030 2 670 71 71 HIS HB3 H 2.826 0.030 2 671 71 71 HIS HD2 H 6.790 0.030 1 672 71 71 HIS HE1 H 7.832 0.030 1 673 71 71 HIS C C 174.784 0.300 1 674 71 71 HIS CA C 53.423 0.300 1 675 71 71 HIS CB C 32.336 0.300 1 676 71 71 HIS CD2 C 115.801 0.300 1 677 71 71 HIS CE1 C 138.075 0.300 1 678 71 71 HIS N N 115.214 0.300 1 679 72 72 THR H H 9.009 0.030 1 680 72 72 THR HA H 4.274 0.030 1 681 72 72 THR HB H 3.508 0.030 1 682 72 72 THR HG2 H 0.246 0.030 1 683 72 72 THR C C 172.680 0.300 1 684 72 72 THR CA C 62.418 0.300 1 685 72 72 THR CB C 70.696 0.300 1 686 72 72 THR CG2 C 21.728 0.300 1 687 72 72 THR N N 124.182 0.300 1 688 73 73 THR H H 8.211 0.030 1 689 73 73 THR HA H 4.747 0.030 1 690 73 73 THR HB H 4.012 0.030 1 691 73 73 THR HG2 H 0.830 0.030 1 692 73 73 THR C C 171.856 0.300 1 693 73 73 THR CA C 60.557 0.300 1 694 73 73 THR CB C 70.999 0.300 1 695 73 73 THR CG2 C 21.108 0.300 1 696 73 73 THR N N 117.653 0.300 1 697 74 74 TRP H H 8.027 0.030 1 698 74 74 TRP HA H 4.650 0.030 1 699 74 74 TRP HB2 H 3.445 0.030 2 700 74 74 TRP HB3 H 3.192 0.030 2 701 74 74 TRP HD1 H 7.462 0.030 1 702 74 74 TRP HE1 H 9.364 0.030 1 703 74 74 TRP HE3 H 7.369 0.030 1 704 74 74 TRP HZ2 H 7.441 0.030 1 705 74 74 TRP HZ3 H 6.596 0.030 1 706 74 74 TRP HH2 H 6.731 0.030 1 707 74 74 TRP C C 176.166 0.300 1 708 74 74 TRP CA C 59.700 0.300 1 709 74 74 TRP CB C 31.491 0.300 1 710 74 74 TRP CD1 C 126.806 0.300 1 711 74 74 TRP CE3 C 120.779 0.300 1 712 74 74 TRP CZ2 C 114.302 0.300 1 713 74 74 TRP CZ3 C 120.888 0.300 1 714 74 74 TRP CH2 C 123.345 0.300 1 715 74 74 TRP N N 121.038 0.300 1 716 74 74 TRP NE1 N 126.929 0.300 1 717 75 75 GLU HA H 4.260 0.030 1 718 75 75 GLU HB2 H 2.115 0.030 1 719 75 75 GLU HB3 H 2.115 0.030 1 720 75 75 GLU HG2 H 2.429 0.030 2 721 75 75 GLU HG3 H 2.303 0.030 2 722 75 75 GLU C C 176.956 0.300 1 723 75 75 GLU CA C 58.813 0.300 1 724 75 75 GLU CB C 29.831 0.300 1 725 75 75 GLU CG C 37.027 0.300 1 726 76 76 GLU H H 8.597 0.030 1 727 76 76 GLU HA H 4.548 0.030 1 728 76 76 GLU HB2 H 2.181 0.030 1 729 76 76 GLU HB3 H 2.181 0.030 1 730 76 76 GLU HG2 H 2.441 0.030 2 731 76 76 GLU HG3 H 2.357 0.030 2 732 76 76 GLU C C 176.223 0.300 1 733 76 76 GLU CA C 56.085 0.300 1 734 76 76 GLU CB C 31.126 0.300 1 735 76 76 GLU CG C 36.487 0.300 1 736 76 76 GLU N N 118.987 0.300 1 737 77 77 GLY H H 8.374 0.030 1 738 77 77 GLY HA2 H 4.526 0.030 2 739 77 77 GLY HA3 H 3.919 0.030 2 740 77 77 GLY C C 173.322 0.300 1 741 77 77 GLY CA C 44.052 0.300 1 742 77 77 GLY N N 110.122 0.300 1 743 78 78 LEU H H 8.969 0.030 1 744 78 78 LEU HA H 4.703 0.030 1 745 78 78 LEU HB2 H 1.569 0.030 2 746 78 78 LEU HB3 H 1.078 0.030 2 747 78 78 LEU HG H 1.421 0.030 1 748 78 78 LEU HD1 H 0.541 0.030 1 749 78 78 LEU HD2 H 0.590 0.030 1 750 78 78 LEU C C 176.133 0.300 1 751 78 78 LEU CA C 53.133 0.300 1 752 78 78 LEU CB C 44.592 0.300 1 753 78 78 LEU CG C 26.317 0.300 1 754 78 78 LEU CD1 C 25.312 0.300 2 755 78 78 LEU CD2 C 22.666 0.300 2 756 78 78 LEU N N 118.152 0.300 1 757 79 79 VAL H H 8.257 0.030 1 758 79 79 VAL HA H 4.573 0.030 1 759 79 79 VAL HB H 1.792 0.030 1 760 79 79 VAL HG1 H 0.704 0.030 1 761 79 79 VAL HG2 H 0.542 0.030 1 762 79 79 VAL C C 174.981 0.300 1 763 79 79 VAL CA C 61.744 0.300 1 764 79 79 VAL CB C 33.371 0.300 1 765 79 79 VAL CG1 C 21.154 0.300 2 766 79 79 VAL CG2 C 20.856 0.300 2 767 79 79 VAL N N 123.146 0.300 1 768 80 80 LEU H H 9.091 0.030 1 769 80 80 LEU HA H 4.939 0.030 1 770 80 80 LEU HB2 H 1.542 0.030 2 771 80 80 LEU HB3 H 1.218 0.030 2 772 80 80 LEU HG H 1.323 0.030 1 773 80 80 LEU HD1 H 0.621 0.030 1 774 80 80 LEU HD2 H 0.772 0.030 1 775 80 80 LEU C C 172.836 0.300 1 776 80 80 LEU CA C 50.909 0.300 1 777 80 80 LEU CB C 44.289 0.300 1 778 80 80 LEU CG C 26.866 0.300 1 779 80 80 LEU CD1 C 26.653 0.300 2 780 80 80 LEU CD2 C 25.354 0.300 2 781 80 80 LEU N N 127.981 0.300 1 782 81 81 PRO HA H 4.634 0.030 1 783 81 81 PRO HB2 H 2.373 0.030 2 784 81 81 PRO HB3 H 1.973 0.030 2 785 81 81 PRO HG2 H 2.240 0.030 2 786 81 81 PRO HG3 H 2.063 0.030 2 787 81 81 PRO HD2 H 3.760 0.030 2 788 81 81 PRO HD3 H 3.621 0.030 2 789 81 81 PRO C C 175.994 0.300 1 790 81 81 PRO CA C 63.044 0.300 1 791 81 81 PRO CB C 32.103 0.300 1 792 81 81 PRO CG C 27.656 0.300 1 793 81 81 PRO CD C 50.690 0.300 1 794 82 82 LEU H H 8.036 0.030 1 795 82 82 LEU HA H 4.302 0.030 1 796 82 82 LEU HB2 H 1.568 0.030 2 797 82 82 LEU HB3 H 1.452 0.030 2 798 82 82 LEU HG H 1.430 0.030 1 799 82 82 LEU HD1 H 0.608 0.030 1 800 82 82 LEU HD2 H 0.761 0.030 1 801 82 82 LEU C C 173.714 0.300 1 802 82 82 LEU CA C 55.233 0.300 1 803 82 82 LEU CB C 44.519 0.300 1 804 82 82 LEU CG C 26.466 0.300 1 805 82 82 LEU CD1 C 28.145 0.300 2 806 82 82 LEU CD2 C 23.908 0.300 2 807 82 82 LEU N N 122.397 0.300 1 808 83 83 ALA H H 9.035 0.030 1 809 83 83 ALA HA H 4.346 0.030 1 810 83 83 ALA HB H 1.477 0.030 1 811 83 83 ALA C C 178.353 0.300 1 812 83 83 ALA CA C 52.322 0.300 1 813 83 83 ALA CB C 19.140 0.300 1 814 83 83 ALA N N 132.091 0.300 1 815 84 84 GLU H H 8.958 0.030 1 816 84 84 GLU HA H 3.723 0.030 1 817 84 84 GLU HB2 H 2.392 0.030 2 818 84 84 GLU HB3 H 2.066 0.030 2 819 84 84 GLU HG2 H 2.333 0.030 2 820 84 84 GLU HG3 H 2.281 0.030 2 821 84 84 GLU C C 179.666 0.300 1 822 84 84 GLU CA C 60.089 0.300 1 823 84 84 GLU CB C 29.992 0.300 1 824 84 84 GLU CG C 36.467 0.300 1 825 84 84 GLU N N 126.521 0.300 1 826 85 85 GLU H H 9.214 0.030 1 827 85 85 GLU HA H 4.124 0.030 1 828 85 85 GLU HB2 H 2.048 0.030 1 829 85 85 GLU HB3 H 2.048 0.030 1 830 85 85 GLU HG2 H 2.246 0.030 1 831 85 85 GLU HG3 H 2.246 0.030 1 832 85 85 GLU C C 177.185 0.300 1 833 85 85 GLU CA C 58.187 0.300 1 834 85 85 GLU CB C 28.749 0.300 1 835 85 85 GLU CG C 35.990 0.300 1 836 85 85 GLU N N 116.526 0.300 1 837 86 86 GLU H H 7.746 0.030 1 838 86 86 GLU HA H 4.232 0.030 1 839 86 86 GLU HB2 H 2.209 0.030 2 840 86 86 GLU HB3 H 2.047 0.030 2 841 86 86 GLU HG2 H 2.344 0.030 2 842 86 86 GLU HG3 H 2.121 0.030 2 843 86 86 GLU C C 176.754 0.300 1 844 86 86 GLU CA C 56.079 0.300 1 845 86 86 GLU CB C 30.390 0.300 1 846 86 86 GLU CG C 37.047 0.300 1 847 86 86 GLU N N 115.903 0.300 1 848 87 87 LEU H H 7.238 0.030 1 849 87 87 LEU HA H 3.804 0.030 1 850 87 87 LEU HB2 H 1.532 0.030 2 851 87 87 LEU HB3 H 1.435 0.030 2 852 87 87 LEU HG H 1.346 0.030 1 853 87 87 LEU HD1 H 0.332 0.030 1 854 87 87 LEU HD2 H 0.332 0.030 1 855 87 87 LEU C C 174.554 0.300 1 856 87 87 LEU CA C 60.381 0.300 1 857 87 87 LEU CB C 39.379 0.300 1 858 87 87 LEU CG C 26.917 0.300 1 859 87 87 LEU CD1 C 24.894 0.300 2 860 87 87 LEU CD2 C 23.590 0.300 2 861 87 87 LEU N N 121.048 0.300 1 862 88 88 PRO HA H 4.192 0.030 1 863 88 88 PRO HB2 H 2.413 0.030 2 864 88 88 PRO HB3 H 1.815 0.030 2 865 88 88 PRO HG2 H 2.016 0.030 2 866 88 88 PRO HG3 H 1.921 0.030 2 867 88 88 PRO HD2 H 3.643 0.030 2 868 88 88 PRO HD3 H 3.434 0.030 2 869 88 88 PRO C C 177.661 0.300 1 870 88 88 PRO CA C 65.818 0.300 1 871 88 88 PRO CB C 31.824 0.300 1 872 88 88 PRO CG C 28.192 0.300 1 873 88 88 PRO CD C 50.237 0.300 1 874 89 89 THR H H 7.190 0.030 1 875 89 89 THR HA H 4.519 0.030 1 876 89 89 THR HB H 4.455 0.030 1 877 89 89 THR HG2 H 1.106 0.030 1 878 89 89 THR C C 174.416 0.300 1 879 89 89 THR CA C 60.363 0.300 1 880 89 89 THR CB C 69.887 0.300 1 881 89 89 THR CG2 C 21.724 0.300 1 882 89 89 THR N N 102.282 0.300 1 883 90 90 ALA H H 7.873 0.030 1 884 90 90 ALA HA H 4.760 0.030 1 885 90 90 ALA HB H 1.348 0.030 1 886 90 90 ALA C C 177.137 0.300 1 887 90 90 ALA CA C 52.622 0.300 1 888 90 90 ALA CB C 21.349 0.300 1 889 90 90 ALA N N 126.509 0.300 1 890 91 91 THR H H 8.071 0.030 1 891 91 91 THR HA H 4.772 0.030 1 892 91 91 THR HB H 3.852 0.030 1 893 91 91 THR HG2 H 1.006 0.030 1 894 91 91 THR C C 173.279 0.300 1 895 91 91 THR CA C 61.391 0.300 1 896 91 91 THR CB C 71.864 0.300 1 897 91 91 THR CG2 C 21.335 0.300 1 898 91 91 THR N N 112.964 0.300 1 899 92 92 LEU H H 9.253 0.030 1 900 92 92 LEU HA H 5.105 0.030 1 901 92 92 LEU HB2 H 1.831 0.030 2 902 92 92 LEU HB3 H 1.125 0.030 2 903 92 92 LEU HG H 1.174 0.030 1 904 92 92 LEU HD1 H 0.695 0.030 1 905 92 92 LEU HD2 H 0.611 0.030 1 906 92 92 LEU C C 174.197 0.300 1 907 92 92 LEU CA C 53.131 0.300 1 908 92 92 LEU CB C 45.233 0.300 1 909 92 92 LEU CG C 27.804 0.300 1 910 92 92 LEU CD1 C 28.527 0.300 2 911 92 92 LEU CD2 C 23.352 0.300 2 912 92 92 LEU N N 129.160 0.300 1 913 93 93 THR H H 9.432 0.030 1 914 93 93 THR HA H 5.123 0.030 1 915 93 93 THR HB H 3.951 0.030 1 916 93 93 THR HG2 H 1.020 0.030 1 917 93 93 THR C C 175.026 0.300 1 918 93 93 THR CA C 61.849 0.300 1 919 93 93 THR CB C 69.597 0.300 1 920 93 93 THR CG2 C 21.500 0.300 1 921 93 93 THR N N 123.913 0.300 1 922 94 94 LEU H H 9.271 0.030 1 923 94 94 LEU HA H 5.218 0.030 1 924 94 94 LEU HB2 H 1.511 0.030 2 925 94 94 LEU HB3 H 0.867 0.030 2 926 94 94 LEU HG H 1.235 0.030 1 927 94 94 LEU HD1 H 0.295 0.030 1 928 94 94 LEU HD2 H 0.650 0.030 1 929 94 94 LEU C C 175.267 0.300 1 930 94 94 LEU CA C 52.955 0.300 1 931 94 94 LEU CB C 44.134 0.300 1 932 94 94 LEU CG C 26.708 0.300 1 933 94 94 LEU CD1 C 25.542 0.300 2 934 94 94 LEU CD2 C 24.038 0.300 2 935 94 94 LEU N N 129.597 0.300 1 936 95 95 THR H H 9.308 0.030 1 937 95 95 THR HA H 5.038 0.030 1 938 95 95 THR HB H 3.876 0.030 1 939 95 95 THR HG2 H 1.227 0.030 1 940 95 95 THR C C 173.098 0.300 1 941 95 95 THR CA C 59.765 0.300 1 942 95 95 THR CB C 71.307 0.300 1 943 95 95 THR CG2 C 23.679 0.300 1 944 95 95 THR N N 114.411 0.300 1 945 96 96 LEU H H 8.196 0.030 1 946 96 96 LEU HA H 4.703 0.030 1 947 96 96 LEU HB2 H 1.756 0.030 2 948 96 96 LEU HB3 H 1.001 0.030 2 949 96 96 LEU HG H 1.312 0.030 1 950 96 96 LEU HD1 H 0.761 0.030 1 951 96 96 LEU HD2 H 0.908 0.030 1 952 96 96 LEU C C 174.370 0.300 1 953 96 96 LEU CA C 53.544 0.300 1 954 96 96 LEU CB C 44.239 0.300 1 955 96 96 LEU CG C 27.742 0.300 1 956 96 96 LEU CD1 C 26.365 0.300 2 957 96 96 LEU CD2 C 23.931 0.300 2 958 96 96 LEU N N 125.854 0.300 1 959 97 97 ARG H H 8.990 0.030 1 960 97 97 ARG HA H 5.136 0.030 1 961 97 97 ARG HB2 H 1.335 0.030 2 962 97 97 ARG HB3 H 0.066 0.030 2 963 97 97 ARG HG2 H 1.244 0.030 1 964 97 97 ARG HG3 H 1.244 0.030 1 965 97 97 ARG HD2 H 2.979 0.030 2 966 97 97 ARG HD3 H 2.889 0.030 2 967 97 97 ARG C C 174.682 0.300 1 968 97 97 ARG CA C 54.475 0.300 1 969 97 97 ARG CB C 32.251 0.300 1 970 97 97 ARG CG C 29.130 0.300 1 971 97 97 ARG CD C 43.426 0.300 1 972 97 97 ARG N N 128.291 0.300 1 973 98 98 THR H H 8.724 0.030 1 974 98 98 THR HA H 5.288 0.030 1 975 98 98 THR HB H 4.231 0.030 1 976 98 98 THR HG2 H 1.028 0.030 1 977 98 98 THR C C 173.529 0.300 1 978 98 98 THR CA C 59.123 0.300 1 979 98 98 THR CB C 71.690 0.300 1 980 98 98 THR CG2 C 21.562 0.300 1 981 98 98 THR N N 109.692 0.300 1 982 99 99 CYS H H 8.587 0.030 1 983 99 99 CYS HA H 5.083 0.030 1 984 99 99 CYS HB2 H 2.615 0.030 2 985 99 99 CYS HB3 H 2.188 0.030 2 986 99 99 CYS C C 173.935 0.300 1 987 99 99 CYS CA C 57.183 0.300 1 988 99 99 CYS CB C 29.574 0.300 1 989 99 99 CYS N N 119.518 0.300 1 990 100 100 ASP H H 8.153 0.030 1 991 100 100 ASP HA H 4.993 0.030 1 992 100 100 ASP HB2 H 3.430 0.030 2 993 100 100 ASP HB3 H 2.852 0.030 2 994 100 100 ASP C C 177.962 0.300 1 995 100 100 ASP CA C 53.105 0.300 1 996 100 100 ASP CB C 42.472 0.300 1 997 100 100 ASP N N 126.406 0.300 1 998 101 101 ARG H H 8.358 0.030 1 999 101 101 ARG HA H 4.133 0.030 1 1000 101 101 ARG HB2 H 1.617 0.030 2 1001 101 101 ARG HB3 H 1.524 0.030 2 1002 101 101 ARG HG2 H 1.241 0.030 2 1003 101 101 ARG HG3 H 0.750 0.030 2 1004 101 101 ARG HD2 H 2.965 0.030 1 1005 101 101 ARG HD3 H 2.965 0.030 1 1006 101 101 ARG C C 176.368 0.300 1 1007 101 101 ARG CA C 57.584 0.300 1 1008 101 101 ARG CB C 29.058 0.300 1 1009 101 101 ARG CG C 26.039 0.300 1 1010 101 101 ARG CD C 43.266 0.300 1 1011 101 101 ARG N N 116.396 0.300 1 1012 102 102 PHE H H 8.314 0.030 1 1013 102 102 PHE HA H 4.748 0.030 1 1014 102 102 PHE HB2 H 3.478 0.030 2 1015 102 102 PHE HB3 H 2.955 0.030 2 1016 102 102 PHE HD1 H 7.250 0.030 1 1017 102 102 PHE HD2 H 7.250 0.030 1 1018 102 102 PHE HE1 H 7.344 0.030 1 1019 102 102 PHE HE2 H 7.344 0.030 1 1020 102 102 PHE HZ H 7.284 0.030 1 1021 102 102 PHE C C 175.363 0.300 1 1022 102 102 PHE CA C 57.115 0.300 1 1023 102 102 PHE CB C 38.501 0.300 1 1024 102 102 PHE CD1 C 131.803 0.300 1 1025 102 102 PHE CD2 C 131.803 0.300 1 1026 102 102 PHE CE1 C 131.407 0.300 1 1027 102 102 PHE CE2 C 131.407 0.300 1 1028 102 102 PHE CZ C 129.505 0.300 1 1029 102 102 PHE N N 120.709 0.300 1 1030 103 103 SER H H 8.242 0.030 1 1031 103 103 SER HA H 4.046 0.030 1 1032 103 103 SER HB2 H 4.187 0.030 2 1033 103 103 SER HB3 H 4.162 0.030 2 1034 103 103 SER C C 173.452 0.300 1 1035 103 103 SER CA C 59.626 0.300 1 1036 103 103 SER CB C 61.937 0.300 1 1037 103 103 SER N N 112.066 0.300 1 1038 104 104 ARG H H 8.490 0.030 1 1039 104 104 ARG HA H 4.601 0.030 1 1040 104 104 ARG HB2 H 2.015 0.030 2 1041 104 104 ARG HB3 H 1.850 0.030 2 1042 104 104 ARG HG2 H 1.732 0.030 2 1043 104 104 ARG HG3 H 1.593 0.030 2 1044 104 104 ARG HD2 H 3.274 0.030 2 1045 104 104 ARG HD3 H 3.215 0.030 2 1046 104 104 ARG C C 177.138 0.300 1 1047 104 104 ARG CA C 55.936 0.300 1 1048 104 104 ARG CB C 30.052 0.300 1 1049 104 104 ARG CG C 27.408 0.300 1 1050 104 104 ARG CD C 43.501 0.300 1 1051 104 104 ARG N N 120.323 0.300 1 1052 105 105 HIS H H 9.126 0.030 1 1053 105 105 HIS HA H 5.626 0.030 1 1054 105 105 HIS HB2 H 3.142 0.030 2 1055 105 105 HIS HB3 H 3.071 0.030 2 1056 105 105 HIS HD2 H 7.168 0.030 1 1057 105 105 HIS HE1 H 7.656 0.030 1 1058 105 105 HIS C C 176.108 0.300 1 1059 105 105 HIS CA C 55.690 0.300 1 1060 105 105 HIS CB C 32.994 0.300 1 1061 105 105 HIS CD2 C 118.334 0.300 1 1062 105 105 HIS CE1 C 137.379 0.300 1 1063 105 105 HIS N N 126.482 0.300 1 1064 106 106 SER H H 8.845 0.030 1 1065 106 106 SER HA H 4.798 0.030 1 1066 106 106 SER HB2 H 3.742 0.030 2 1067 106 106 SER HB3 H 3.706 0.030 2 1068 106 106 SER C C 173.135 0.300 1 1069 106 106 SER CA C 57.312 0.300 1 1070 106 106 SER CB C 65.464 0.300 1 1071 106 106 SER N N 116.741 0.300 1 1072 107 107 VAL H H 8.710 0.030 1 1073 107 107 VAL HA H 4.130 0.030 1 1074 107 107 VAL HB H 2.046 0.030 1 1075 107 107 VAL HG1 H 0.871 0.030 1 1076 107 107 VAL HG2 H 0.921 0.030 1 1077 107 107 VAL C C 175.595 0.300 1 1078 107 107 VAL CA C 63.203 0.300 1 1079 107 107 VAL CB C 32.722 0.300 1 1080 107 107 VAL CG1 C 21.548 0.300 2 1081 107 107 VAL CG2 C 21.467 0.300 2 1082 107 107 VAL N N 123.064 0.300 1 1083 108 108 ALA H H 9.340 0.030 1 1084 108 108 ALA HA H 4.516 0.030 1 1085 108 108 ALA HB H 1.274 0.030 1 1086 108 108 ALA C C 177.601 0.300 1 1087 108 108 ALA CA C 52.645 0.300 1 1088 108 108 ALA CB C 19.386 0.300 1 1089 108 108 ALA N N 131.593 0.300 1 1090 109 109 GLY H H 7.308 0.030 1 1091 109 109 GLY HA2 H 4.176 0.030 2 1092 109 109 GLY HA3 H 3.877 0.030 2 1093 109 109 GLY C C 170.700 0.300 1 1094 109 109 GLY CA C 46.004 0.300 1 1095 109 109 GLY N N 102.859 0.300 1 1096 110 110 GLU H H 8.899 0.030 1 1097 110 110 GLU HA H 5.474 0.030 1 1098 110 110 GLU HB2 H 1.858 0.030 2 1099 110 110 GLU HB3 H 1.830 0.030 2 1100 110 110 GLU HG2 H 2.085 0.030 2 1101 110 110 GLU HG3 H 1.959 0.030 2 1102 110 110 GLU C C 174.327 0.300 1 1103 110 110 GLU CA C 54.876 0.300 1 1104 110 110 GLU CB C 35.454 0.300 1 1105 110 110 GLU CG C 36.252 0.300 1 1106 110 110 GLU N N 120.153 0.300 1 1107 111 111 LEU H H 9.124 0.030 1 1108 111 111 LEU HA H 4.770 0.030 1 1109 111 111 LEU HB2 H 1.608 0.030 2 1110 111 111 LEU HB3 H 1.427 0.030 2 1111 111 111 LEU HG H 1.374 0.030 1 1112 111 111 LEU HD1 H 0.777 0.030 1 1113 111 111 LEU HD2 H 0.914 0.030 1 1114 111 111 LEU C C 173.996 0.300 1 1115 111 111 LEU CA C 54.588 0.300 1 1116 111 111 LEU CB C 46.028 0.300 1 1117 111 111 LEU CG C 27.112 0.300 1 1118 111 111 LEU CD1 C 26.889 0.300 2 1119 111 111 LEU CD2 C 24.503 0.300 2 1120 111 111 LEU N N 124.874 0.300 1 1121 112 112 ARG H H 8.527 0.030 1 1122 112 112 ARG HA H 5.164 0.030 1 1123 112 112 ARG HB2 H 1.650 0.030 2 1124 112 112 ARG HB3 H 1.583 0.030 2 1125 112 112 ARG HG2 H 1.538 0.030 2 1126 112 112 ARG HG3 H 1.489 0.030 2 1127 112 112 ARG HD2 H 3.107 0.030 1 1128 112 112 ARG HD3 H 3.107 0.030 1 1129 112 112 ARG C C 175.334 0.300 1 1130 112 112 ARG CA C 55.236 0.300 1 1131 112 112 ARG CB C 32.173 0.300 1 1132 112 112 ARG CG C 27.795 0.300 1 1133 112 112 ARG CD C 43.593 0.300 1 1134 112 112 ARG N N 125.060 0.300 1 1135 113 113 LEU H H 9.408 0.030 1 1136 113 113 LEU HA H 4.694 0.030 1 1137 113 113 LEU HB2 H 1.597 0.030 2 1138 113 113 LEU HB3 H 1.439 0.030 2 1139 113 113 LEU HG H 1.289 0.030 1 1140 113 113 LEU HD1 H 0.362 0.030 1 1141 113 113 LEU HD2 H 0.788 0.030 1 1142 113 113 LEU C C 175.692 0.300 1 1143 113 113 LEU CA C 53.797 0.300 1 1144 113 113 LEU CB C 45.060 0.300 1 1145 113 113 LEU CG C 26.407 0.300 1 1146 113 113 LEU CD1 C 26.490 0.300 2 1147 113 113 LEU CD2 C 23.875 0.300 2 1148 113 113 LEU N N 125.580 0.300 1 1149 114 114 GLY H H 8.497 0.030 1 1150 114 114 GLY HA2 H 4.380 0.030 2 1151 114 114 GLY HA3 H 3.810 0.030 2 1152 114 114 GLY C C 174.390 0.300 1 1153 114 114 GLY CA C 44.666 0.300 1 1154 114 114 GLY N N 109.764 0.300 1 1155 115 115 LEU H H 7.943 0.030 1 1156 115 115 LEU HA H 4.552 0.030 1 1157 115 115 LEU HB2 H 1.679 0.030 2 1158 115 115 LEU HB3 H 1.663 0.030 2 1159 115 115 LEU HG H 1.433 0.030 1 1160 115 115 LEU HD1 H 0.664 0.030 1 1161 115 115 LEU HD2 H 0.668 0.030 1 1162 115 115 LEU C C 174.637 0.300 1 1163 115 115 LEU CA C 54.191 0.300 1 1164 115 115 LEU CB C 41.641 0.300 1 1165 115 115 LEU CG C 26.836 0.300 1 1166 115 115 LEU CD1 C 26.976 0.300 2 1167 115 115 LEU CD2 C 23.651 0.300 2 1168 115 115 LEU N N 119.558 0.300 1 1169 116 116 ASP H H 7.638 0.030 1 1170 116 116 ASP HA H 4.247 0.030 1 1171 116 116 ASP HB2 H 2.955 0.030 2 1172 116 116 ASP HB3 H 2.702 0.030 2 1173 116 116 ASP C C 177.235 0.300 1 1174 116 116 ASP CA C 54.280 0.300 1 1175 116 116 ASP CB C 41.396 0.300 1 1176 116 116 ASP N N 114.442 0.300 1 1177 117 117 GLY H H 9.096 0.030 1 1178 117 117 GLY HA2 H 4.311 0.030 2 1179 117 117 GLY HA3 H 3.724 0.030 2 1180 117 117 GLY C C 174.776 0.300 1 1181 117 117 GLY CA C 45.410 0.300 1 1182 117 117 GLY N N 109.990 0.300 1 1183 118 118 THR H H 8.334 0.030 1 1184 118 118 THR HA H 4.229 0.030 1 1185 118 118 THR HB H 4.162 0.030 1 1186 118 118 THR HG2 H 1.168 0.030 1 1187 118 118 THR C C 175.479 0.300 1 1188 118 118 THR CA C 63.927 0.300 1 1189 118 118 THR CB C 69.479 0.300 1 1190 118 118 THR CG2 C 21.600 0.300 1 1191 118 118 THR N N 114.409 0.300 1 1192 119 119 SER H H 8.877 0.030 1 1193 119 119 SER HA H 4.323 0.030 1 1194 119 119 SER HB2 H 4.008 0.030 2 1195 119 119 SER HB3 H 3.914 0.030 2 1196 119 119 SER C C 174.750 0.300 1 1197 119 119 SER CA C 60.794 0.300 1 1198 119 119 SER CB C 62.895 0.300 1 1199 119 119 SER N N 119.343 0.300 1 1200 120 120 VAL H H 7.460 0.030 1 1201 120 120 VAL HA H 4.488 0.030 1 1202 120 120 VAL HB H 2.080 0.030 1 1203 120 120 VAL HG1 H 1.050 0.030 1 1204 120 120 VAL HG2 H 1.050 0.030 1 1205 120 120 VAL C C 172.790 0.300 1 1206 120 120 VAL CA C 59.284 0.300 1 1207 120 120 VAL CB C 34.334 0.300 1 1208 120 120 VAL CG1 C 21.413 0.300 2 1209 120 120 VAL CG2 C 21.101 0.300 2 1210 120 120 VAL N N 120.412 0.300 1 1211 121 121 PRO HA H 4.425 0.030 1 1212 121 121 PRO HB2 H 2.273 0.030 2 1213 121 121 PRO HB3 H 1.798 0.030 2 1214 121 121 PRO HG2 H 2.041 0.030 2 1215 121 121 PRO HG3 H 1.939 0.030 2 1216 121 121 PRO HD2 H 3.697 0.030 2 1217 121 121 PRO HD3 H 3.619 0.030 2 1218 121 121 PRO C C 176.872 0.300 1 1219 121 121 PRO CA C 62.430 0.300 1 1220 121 121 PRO CB C 31.865 0.300 1 1221 121 121 PRO CG C 27.482 0.300 1 1222 121 121 PRO CD C 50.915 0.300 1 1223 122 122 LEU H H 8.584 0.030 1 1224 122 122 LEU HA H 4.408 0.030 1 1225 122 122 LEU HB2 H 1.767 0.030 2 1226 122 122 LEU HB3 H 1.678 0.030 2 1227 122 122 LEU HG H 1.749 0.030 1 1228 122 122 LEU HD1 H 0.968 0.030 1 1229 122 122 LEU HD2 H 0.776 0.030 1 1230 122 122 LEU C C 179.059 0.300 1 1231 122 122 LEU CA C 55.733 0.300 1 1232 122 122 LEU CB C 41.066 0.300 1 1233 122 122 LEU CG C 28.465 0.300 1 1234 122 122 LEU CD1 C 25.387 0.300 2 1235 122 122 LEU CD2 C 23.367 0.300 2 1236 122 122 LEU N N 122.967 0.300 1 1237 123 123 GLY H H 9.531 0.030 1 1238 123 123 GLY HA2 H 4.082 0.030 2 1239 123 123 GLY HA3 H 3.708 0.030 2 1240 123 123 GLY C C 173.367 0.300 1 1241 123 123 GLY CA C 46.015 0.300 1 1242 123 123 GLY N N 111.470 0.300 1 1243 124 124 ALA H H 7.299 0.030 1 1244 124 124 ALA HA H 4.628 0.030 1 1245 124 124 ALA HB H 1.236 0.030 1 1246 124 124 ALA C C 175.664 0.300 1 1247 124 124 ALA CA C 50.474 0.300 1 1248 124 124 ALA CB C 20.722 0.300 1 1249 124 124 ALA N N 122.340 0.300 1 1250 125 125 ALA H H 8.583 0.030 1 1251 125 125 ALA HA H 4.371 0.030 1 1252 125 125 ALA HB H 1.139 0.030 1 1253 125 125 ALA C C 176.781 0.300 1 1254 125 125 ALA CA C 51.314 0.300 1 1255 125 125 ALA CB C 19.388 0.300 1 1256 125 125 ALA N N 128.371 0.300 1 1257 126 126 GLN H H 7.945 0.030 1 1258 126 126 GLN HA H 4.458 0.030 1 1259 126 126 GLN HB2 H 1.940 0.030 2 1260 126 126 GLN HB3 H 1.365 0.030 2 1261 126 126 GLN HG2 H 1.977 0.030 1 1262 126 126 GLN HG3 H 1.977 0.030 1 1263 126 126 GLN HE21 H 6.892 0.030 2 1264 126 126 GLN HE22 H 6.834 0.030 2 1265 126 126 GLN C C 172.426 0.300 1 1266 126 126 GLN CA C 54.046 0.300 1 1267 126 126 GLN CB C 32.829 0.300 1 1268 126 126 GLN CG C 32.649 0.300 1 1269 126 126 GLN N N 119.450 0.300 1 1270 126 126 GLN NE2 N 111.957 0.300 1 1271 127 127 TRP H H 8.206 0.030 1 1272 127 127 TRP HA H 5.290 0.030 1 1273 127 127 TRP HB2 H 3.104 0.030 2 1274 127 127 TRP HB3 H 3.048 0.030 2 1275 127 127 TRP HD1 H 7.403 0.030 1 1276 127 127 TRP HE1 H 10.367 0.030 1 1277 127 127 TRP HE3 H 7.420 0.030 1 1278 127 127 TRP HZ2 H 7.341 0.030 1 1279 127 127 TRP HZ3 H 6.911 0.030 1 1280 127 127 TRP HH2 H 6.862 0.030 1 1281 127 127 TRP C C 177.932 0.300 1 1282 127 127 TRP CA C 56.354 0.300 1 1283 127 127 TRP CB C 31.811 0.300 1 1284 127 127 TRP CD1 C 127.661 0.300 1 1285 127 127 TRP CE3 C 120.652 0.300 1 1286 127 127 TRP CZ2 C 115.340 0.300 1 1287 127 127 TRP CZ3 C 122.174 0.300 1 1288 127 127 TRP CH2 C 124.703 0.300 1 1289 127 127 TRP N N 116.204 0.300 1 1290 127 127 TRP NE1 N 130.459 0.300 1 1291 128 128 GLY H H 9.916 0.030 1 1292 128 128 GLY HA2 H 4.843 0.030 2 1293 128 128 GLY HA3 H 3.847 0.030 2 1294 128 128 GLY C C 172.044 0.300 1 1295 128 128 GLY CA C 44.823 0.300 1 1296 128 128 GLY N N 110.335 0.300 1 1297 129 129 GLU H H 8.761 0.030 1 1298 129 129 GLU HA H 4.551 0.030 1 1299 129 129 GLU HB2 H 2.023 0.030 1 1300 129 129 GLU HB3 H 2.023 0.030 1 1301 129 129 GLU HG2 H 2.342 0.030 2 1302 129 129 GLU HG3 H 2.182 0.030 2 1303 129 129 GLU C C 175.782 0.300 1 1304 129 129 GLU CA C 56.517 0.300 1 1305 129 129 GLU CB C 30.899 0.300 1 1306 129 129 GLU CG C 37.171 0.300 1 1307 129 129 GLU N N 123.606 0.300 1 1308 130 130 LEU H H 8.247 0.030 1 1309 130 130 LEU HA H 4.284 0.030 1 1310 130 130 LEU HB2 H 1.666 0.030 2 1311 130 130 LEU HB3 H 1.092 0.030 2 1312 130 130 LEU HG H 1.562 0.030 1 1313 130 130 LEU HD1 H 0.737 0.030 1 1314 130 130 LEU HD2 H 0.672 0.030 1 1315 130 130 LEU C C 176.076 0.300 1 1316 130 130 LEU CA C 54.284 0.300 1 1317 130 130 LEU CB C 42.547 0.300 1 1318 130 130 LEU CG C 26.556 0.300 1 1319 130 130 LEU CD1 C 27.035 0.300 2 1320 130 130 LEU CD2 C 23.630 0.300 2 1321 130 130 LEU N N 124.206 0.300 1 1322 131 131 LYS H H 8.905 0.030 1 1323 131 131 LYS HA H 4.686 0.030 1 1324 131 131 LYS HB2 H 1.963 0.030 1 1325 131 131 LYS HB3 H 1.963 0.030 1 1326 131 131 LYS HG2 H 1.622 0.030 2 1327 131 131 LYS HG3 H 1.559 0.030 2 1328 131 131 LYS HD2 H 1.765 0.030 1 1329 131 131 LYS HD3 H 1.765 0.030 1 1330 131 131 LYS HE2 H 3.059 0.030 1 1331 131 131 LYS HE3 H 3.059 0.030 1 1332 131 131 LYS C C 177.507 0.300 1 1333 131 131 LYS CA C 55.400 0.300 1 1334 131 131 LYS CB C 33.871 0.300 1 1335 131 131 LYS CG C 24.853 0.300 1 1336 131 131 LYS CD C 28.933 0.300 1 1337 131 131 LYS CE C 42.313 0.300 1 1338 131 131 LYS N N 122.229 0.300 1 1339 132 132 THR H H 8.578 0.030 1 1340 132 132 THR HA H 4.558 0.030 1 1341 132 132 THR HB H 4.353 0.030 1 1342 132 132 THR HG2 H 1.280 0.030 1 1343 132 132 THR C C 174.370 0.300 1 1344 132 132 THR CA C 61.431 0.300 1 1345 132 132 THR CB C 70.202 0.300 1 1346 132 132 THR CG2 C 21.500 0.300 1 1347 132 132 THR N N 116.414 0.300 1 1348 133 133 SER H H 8.396 0.030 1 1349 133 133 SER HA H 4.516 0.030 1 1350 133 133 SER HB2 H 3.837 0.030 1 1351 133 133 SER HB3 H 3.837 0.030 1 1352 133 133 SER C C 174.613 0.300 1 1353 133 133 SER CA C 58.214 0.300 1 1354 133 133 SER CB C 64.153 0.300 1 1355 133 133 SER N N 117.604 0.300 1 1356 134 134 GLY H H 8.331 0.030 1 1357 134 134 GLY HA2 H 4.158 0.030 2 1358 134 134 GLY HA3 H 4.103 0.030 2 1359 134 134 GLY C C 171.836 0.300 1 1360 134 134 GLY CA C 44.687 0.300 1 1361 134 134 GLY N N 111.005 0.300 1 1362 135 135 PRO HA H 4.477 0.030 1 1363 135 135 PRO HB2 H 2.291 0.030 2 1364 135 135 PRO HB3 H 1.973 0.030 2 1365 135 135 PRO HG2 H 2.018 0.030 1 1366 135 135 PRO HG3 H 2.018 0.030 1 1367 135 135 PRO HD2 H 3.635 0.030 2 1368 135 135 PRO HD3 H 3.614 0.030 2 1369 135 135 PRO CA C 63.307 0.300 1 1370 135 135 PRO CB C 32.215 0.300 1 1371 135 135 PRO CG C 27.181 0.300 1 1372 135 135 PRO CD C 49.832 0.300 1 1373 137 137 SER HA H 4.508 0.030 1 1374 137 137 SER HB2 H 3.896 0.030 1 1375 137 137 SER HB3 H 3.896 0.030 1 1376 137 137 SER C C 173.926 0.300 1 1377 137 137 SER CA C 58.427 0.300 1 1378 137 137 SER CB C 64.055 0.300 1 1379 138 138 GLY H H 8.041 0.030 1 1380 138 138 GLY HA2 H 3.799 0.030 2 1381 138 138 GLY HA3 H 3.751 0.030 2 1382 138 138 GLY C C 178.995 0.300 1 1383 138 138 GLY CA C 46.242 0.300 1 1384 138 138 GLY N N 116.847 0.300 1 stop_ save_