data_5127 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Letter to the Editor: Chemical shift assignment and chemical shift indexing of murine apo-Mts1 ; _BMRB_accession_number 5127 _BMRB_flat_file_name bmr5127.str _Entry_type original _Submission_date 2001-08-30 _Accession_date 2001-08-30 _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 Dutta Kaushik . . 2 Cox Cathy . . 3 Alexandrov Andrei . . 4 Huang He . . 5 Basavappa Ravi . . 6 Pascal Steven M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 493 "13C chemical shifts" 412 "15N chemical shifts" 101 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-08-22 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5247 'chemical shifts of calcium-loaded murine Mts1' stop_ _Original_release_date 2002-08-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Chemical shift assignment and chemical shift indexing of murine apo-Mts1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21880663 _PubMed_ID 11883779 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dutta Kaushik . . 2 Cox Cathy . . 3 Alexandrov Andrei . . 4 Huang He . . 5 Basavappa Ravi . . 6 Pascal Steven M. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 22 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 181 _Page_last 182 _Year 2002 _Details . loop_ _Keyword mts1 s100 EF-hand stop_ save_ ################################## # Molecular system description # ################################## save_system_mts1 _Saveframe_category molecular_system _Mol_system_name 'murine mts1' _Abbreviation_common 'mts1, S100A4' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'mts1 subunit 1' $mts1 'mts1 subunit 2' $mts1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'mts1 subunit 1' 1 'mts1 subunit 2' stop_ loop_ _Biological_function 'metastasis inducer' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_mts1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common mts1 _Abbreviation_common S100A4 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; GPGSAMARPLEEALDVIVST FHKYSGKEGDKFKLNKTELK ELLTRELPSFLGKRTDEAAF QKVMSNLDSNRDNEVDFQEY CVFLSCIAMMCNEFFEGCPD KEPRKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -5 GLY 2 -4 PRO 3 -3 GLY 4 -2 SER 5 -1 ALA 6 1 MET 7 2 ALA 8 3 ARG 9 4 PRO 10 5 LEU 11 6 GLU 12 7 GLU 13 8 ALA 14 9 LEU 15 10 ASP 16 11 VAL 17 12 ILE 18 13 VAL 19 14 SER 20 15 THR 21 16 PHE 22 17 HIS 23 18 LYS 24 19 TYR 25 20 SER 26 21 GLY 27 22 LYS 28 23 GLU 29 24 GLY 30 25 ASP 31 26 LYS 32 27 PHE 33 28 LYS 34 29 LEU 35 30 ASN 36 31 LYS 37 32 THR 38 33 GLU 39 34 LEU 40 35 LYS 41 36 GLU 42 37 LEU 43 38 LEU 44 39 THR 45 40 ARG 46 41 GLU 47 42 LEU 48 43 PRO 49 44 SER 50 45 PHE 51 46 LEU 52 47 GLY 53 48 LYS 54 49 ARG 55 50 THR 56 51 ASP 57 52 GLU 58 53 ALA 59 54 ALA 60 55 PHE 61 56 GLN 62 57 LYS 63 58 VAL 64 59 MET 65 60 SER 66 61 ASN 67 62 LEU 68 63 ASP 69 64 SER 70 65 ASN 71 66 ARG 72 67 ASP 73 68 ASN 74 69 GLU 75 70 VAL 76 71 ASP 77 72 PHE 78 73 GLN 79 74 GLU 80 75 TYR 81 76 CYS 82 77 VAL 83 78 PHE 84 79 LEU 85 80 SER 86 81 CYS 87 82 ILE 88 83 ALA 89 84 MET 90 85 MET 91 86 CYS 92 87 ASN 93 88 GLU 94 89 PHE 95 90 PHE 96 91 GLU 97 92 GLY 98 93 CYS 99 94 PRO 100 95 ASP 101 96 LYS 102 97 GLU 103 98 PRO 104 99 ARG 105 100 LYS 106 101 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 BMRB 5247 mts1 100.00 106 100.00 100.00 5.53e-71 DBJ BAA00148 "pEL98 protein [Mus musculus]" 95.28 101 100.00 100.00 1.00e-66 DBJ BAB22543 "unnamed protein product [Mus musculus]" 95.28 101 100.00 100.00 1.00e-66 DBJ BAE35841 "unnamed protein product [Mus musculus]" 95.28 101 100.00 100.00 1.00e-66 EMBL CAA29282 "unnamed protein product [Mus musculus]" 95.28 101 100.00 100.00 1.00e-66 EMBL CAA34316 "unnamed protein product [Mus musculus]" 95.28 101 100.00 100.00 1.00e-66 GB AAA39750 "mts1, partial [Mus musculus]" 50.94 54 100.00 100.00 8.39e-31 GB AAH51214 "S100 calcium binding protein A4 [Mus musculus]" 95.28 101 100.00 100.00 1.00e-66 GB AAH94635 "S100 calcium binding protein A4 [Mus musculus]" 95.28 101 100.00 100.00 1.00e-66 GB EDL15116 "S100 calcium binding protein A4 [Mus musculus]" 95.28 101 100.00 100.00 1.00e-66 PRF 1402276A "pEL98 protein" 95.28 101 100.00 100.00 1.00e-66 PRF 2003278A "mts1 gene" 95.28 101 100.00 100.00 1.00e-66 REF NP_035441 "protein S100-A4 [Mus musculus]" 95.28 101 100.00 100.00 1.00e-66 REF XP_006501240 "PREDICTED: protein S100-A4 isoform X1 [Mus musculus]" 95.28 101 100.00 100.00 1.00e-66 REF XP_006501241 "PREDICTED: protein S100-A4 isoform X2 [Mus musculus]" 95.28 101 100.00 100.00 1.00e-66 SP P07091 "RecName: Full=Protein S100-A4; AltName: Full=Metastasin; AltName: Full=Metastatic cell protein; AltName: Full=PEL98; AltName: F" 95.28 101 100.00 100.00 1.00e-66 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $mts1 Mouse 10090 Eukaryota Metazoa Mus musculus BALB/C 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 _Details $mts1 'recombinant technology' . . . . . 'The first five residues (GPGSA) are a cloning artifact.' 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $mts1 . mM 2.0 3.0 '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 n/a temperature 313 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'mts1 subunit 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 -5 1 GLY N N 110.494 . 1 2 -5 1 GLY H H 8.307 . 1 3 -5 1 GLY CA C 45.249 . 1 4 -4 2 PRO CA C 63.584 . 1 5 -4 2 PRO HA H 4.484 . 1 6 -4 2 PRO CB C 32.258 . 1 7 -4 2 PRO HB3 H 1.993 . 2 8 -4 2 PRO HB2 H 2.303 . 2 9 -4 2 PRO CG C 27.124 . 1 10 -4 2 PRO HG2 H 2.014 . 2 11 -4 2 PRO CD C 49.792 . 1 12 -4 2 PRO HD2 H 3.585 . 2 13 -4 2 PRO C C 177.467 . 1 14 -3 3 GLY N N 110.484 . 1 15 -3 3 GLY H H 8.559 . 1 16 -3 3 GLY CA C 45.461 . 1 17 -3 3 GLY HA3 H 3.857 . 2 18 -3 3 GLY HA2 H 3.981 . 2 19 -3 3 GLY C C 174.338 . 1 20 -2 4 SER N N 116.216 . 1 21 -2 4 SER H H 8.083 . 1 22 -2 4 SER CA C 58.375 . 1 23 -2 4 SER HA H 4.444 . 1 24 -2 4 SER CB C 63.949 . 1 25 -2 4 SER HB2 H 3.876 . 2 26 -2 4 SER C C 174.375 . 1 27 -1 5 ALA N N 126.391 . 1 28 -1 5 ALA H H 8.288 . 1 29 -1 5 ALA CA C 52.707 . 1 30 -1 5 ALA HA H 4.354 . 1 31 -1 5 ALA CB C 19.310 . 1 32 -1 5 ALA HB H 1.391 . 1 33 -1 5 ALA C C 177.518 . 1 34 1 6 MET N N 119.590 . 1 35 1 6 MET H H 8.141 . 1 36 1 6 MET CA C 55.313 . 1 37 1 6 MET HA H 4.450 . 1 38 1 6 MET CB C 33.176 . 1 39 1 6 MET HB3 H 1.978 . 2 40 1 6 MET HB2 H 2.088 . 2 41 1 6 MET CG C 32.185 . 1 42 1 6 MET HG3 H 2.570 . 1 43 1 6 MET HG2 H 2.570 . 1 44 1 6 MET C C 175.822 . 1 45 2 7 ALA N N 126.254 . 1 46 2 7 ALA H H 8.171 . 1 47 2 7 ALA CA C 52.532 . 1 48 2 7 ALA HA H 4.395 . 1 49 2 7 ALA CB C 19.979 . 1 50 2 7 ALA HB H 1.424 . 1 51 2 7 ALA C C 177.821 . 1 52 3 8 ARG N N 122.380 . 1 53 3 8 ARG H H 8.920 . 1 54 3 8 ARG CA C 53.494 . 1 55 3 8 ARG CB C 28.944 . 1 56 4 9 PRO CA C 66.392 . 1 57 4 9 PRO HA H 4.387 . 1 58 4 9 PRO CB C 32.519 . 1 59 4 9 PRO HB3 H 1.991 . 2 60 4 9 PRO HB2 H 2.428 . 2 61 4 9 PRO CG C 27.891 . 1 62 4 9 PRO HG3 H 2.100 . 2 63 4 9 PRO HG2 H 2.207 . 2 64 4 9 PRO CD C 50.671 . 1 65 4 9 PRO HD2 H 3.898 . 2 66 4 9 PRO C C 179.364 . 1 67 5 10 LEU N N 120.018 . 1 68 5 10 LEU H H 9.796 . 1 69 5 10 LEU CA C 57.384 . 1 70 5 10 LEU HA H 4.107 . 1 71 5 10 LEU CB C 42.216 . 1 72 5 10 LEU HB3 H 1.526 . 2 73 5 10 LEU HB2 H 1.953 . 2 74 5 10 LEU CG C 26.384 . 1 75 5 10 LEU HG H 1.778 . 1 76 5 10 LEU CD1 C 24.248 . 2 77 5 10 LEU HD1 H 1.029 . 2 78 5 10 LEU CD2 C 27.170 . 2 79 5 10 LEU HD2 H 0.916 . 2 80 5 10 LEU C C 178.436 . 1 81 6 11 GLU N N 117.583 . 1 82 6 11 GLU H H 6.983 . 1 83 6 11 GLU CA C 59.551 . 1 84 6 11 GLU HA H 3.569 . 1 85 6 11 GLU CB C 29.503 . 1 86 6 11 GLU HB3 H 1.864 . 2 87 6 11 GLU HB2 H 2.439 . 2 88 6 11 GLU CG C 29.541 . 1 89 6 11 GLU HG3 H 2.779 . 2 90 6 11 GLU HG2 H 1.629 . 2 91 6 11 GLU C C 178.586 . 1 92 7 12 GLU N N 118.690 . 1 93 7 12 GLU H H 7.715 . 1 94 7 12 GLU CA C 59.282 . 1 95 7 12 GLU HA H 4.128 . 1 96 7 12 GLU CB C 29.537 . 1 97 7 12 GLU HB2 H 2.126 . 2 98 7 12 GLU CG C 36.362 . 1 99 7 12 GLU HG3 H 2.252 . 2 100 7 12 GLU HG2 H 2.367 . 2 101 7 12 GLU C C 179.039 . 1 102 8 13 ALA N N 121.584 . 1 103 8 13 ALA H H 8.341 . 1 104 8 13 ALA CA C 55.278 . 1 105 8 13 ALA HA H 4.152 . 1 106 8 13 ALA CB C 18.693 . 1 107 8 13 ALA HB H 1.609 . 1 108 8 13 ALA C C 179.883 . 1 109 9 14 LEU N N 118.296 . 1 110 9 14 LEU H H 8.148 . 1 111 9 14 LEU CA C 58.155 . 1 112 9 14 LEU HA H 4.089 . 1 113 9 14 LEU CB C 41.413 . 1 114 9 14 LEU HB3 H 1.482 . 2 115 9 14 LEU HB2 H 2.014 . 2 116 9 14 LEU CG C 23.296 . 1 117 9 14 LEU CD1 C 27.425 . 2 118 9 14 LEU HD1 H 0.835 . 2 119 9 14 LEU CD2 C 25.463 . 2 120 9 14 LEU C C 179.297 . 1 121 10 15 ASP N N 121.251 . 1 122 10 15 ASP H H 8.143 . 1 123 10 15 ASP CA C 58.224 . 1 124 10 15 ASP HA H 4.489 . 1 125 10 15 ASP CB C 40.317 . 1 126 10 15 ASP HB3 H 2.834 . 2 127 10 15 ASP HB2 H 3.011 . 2 128 10 15 ASP C C 179.849 . 1 129 11 16 VAL N N 123.015 . 1 130 11 16 VAL H H 8.311 . 1 131 11 16 VAL CA C 66.729 . 1 132 11 16 VAL HA H 3.855 . 1 133 11 16 VAL CB C 31.765 . 1 134 11 16 VAL HB H 2.317 . 1 135 11 16 VAL CG2 C 21.465 . 2 136 11 16 VAL HG2 H 0.821 . 2 137 11 16 VAL CG1 C 23.222 . 2 138 11 16 VAL HG1 H 1.186 . 2 139 11 16 VAL C C 180.322 . 1 140 12 17 ILE N N 125.164 . 1 141 12 17 ILE H H 8.599 . 1 142 12 17 ILE CA C 66.789 . 1 143 12 17 ILE HA H 3.780 . 1 144 12 17 ILE CB C 37.878 . 1 145 12 17 ILE HB H 2.321 . 1 146 12 17 ILE CG1 C 30.005 . 2 147 12 17 ILE CD1 C 13.171 . 1 148 12 17 ILE HD1 H 0.719 . 1 149 12 17 ILE CG2 C 18.168 . 2 150 12 17 ILE HG2 H 1.077 . 1 151 12 17 ILE C C 179.946 . 1 152 13 18 VAL N N 122.466 . 1 153 13 18 VAL H H 8.360 . 1 154 13 18 VAL CA C 67.439 . 1 155 13 18 VAL HA H 3.854 . 1 156 13 18 VAL CB C 32.397 . 1 157 13 18 VAL HB H 2.217 . 1 158 13 18 VAL CG2 C 23.777 . 2 159 13 18 VAL HG2 H 0.639 . 2 160 13 18 VAL CG1 C 22.029 . 2 161 13 18 VAL HG1 H 1.198 . 2 162 13 18 VAL C C 177.088 . 1 163 14 19 SER N N 116.908 . 1 164 14 19 SER H H 9.016 . 1 165 14 19 SER CA C 62.178 . 1 166 14 19 SER HA H 4.002 . 1 167 14 19 SER CB C 62.587 . 1 168 14 19 SER HB2 H 3.947 . 2 169 14 19 SER C C 178.020 . 1 170 15 20 THR N N 118.543 . 1 171 15 20 THR H H 8.668 . 1 172 15 20 THR CA C 68.092 . 1 173 15 20 THR HA H 4.310 . 1 174 15 20 THR CB C 68.002 . 1 175 15 20 THR HB H 3.947 . 1 176 15 20 THR CG2 C 22.370 . 1 177 15 20 THR HG2 H 1.462 . 1 178 15 20 THR C C 174.487 . 1 179 16 21 PHE N N 122.671 . 1 180 16 21 PHE H H 7.191 . 1 181 16 21 PHE CA C 62.312 . 1 182 16 21 PHE HA H 3.631 . 1 183 16 21 PHE CB C 39.182 . 1 184 16 21 PHE HB3 H 2.985 . 2 185 16 21 PHE HB2 H 3.420 . 2 186 16 21 PHE C C 176.883 . 1 187 17 22 HIS N N 115.688 . 1 188 17 22 HIS H H 7.982 . 1 189 17 22 HIS CA C 56.094 . 1 190 17 22 HIS HA H 4.491 . 1 191 17 22 HIS CB C 29.074 . 1 192 17 22 HIS HB3 H 2.421 . 2 193 17 22 HIS HB2 H 2.948 . 2 194 17 22 HIS C C 176.348 . 1 195 18 23 LYS N N 120.436 . 1 196 18 23 LYS H H 7.847 . 1 197 18 23 LYS CA C 59.055 . 1 198 18 23 LYS HA H 3.728 . 1 199 18 23 LYS CB C 32.476 . 1 200 18 23 LYS HB3 H 1.885 . 2 201 18 23 LYS HB2 H 1.876 . 2 202 18 23 LYS CG C 24.780 . 1 203 18 23 LYS HG3 H 0.759 . 2 204 18 23 LYS HG2 H 1.259 . 2 205 18 23 LYS CD C 30.001 . 1 206 18 23 LYS HD2 H 1.553 . 2 207 18 23 LYS CE C 42.299 . 1 208 18 23 LYS HE2 H 2.799 . 2 209 18 23 LYS C C 177.133 . 1 210 19 24 TYR N N 114.743 . 1 211 19 24 TYR H H 7.025 . 1 212 19 24 TYR CA C 59.400 . 1 213 19 24 TYR HA H 4.260 . 1 214 19 24 TYR CB C 40.603 . 1 215 19 24 TYR HB3 H 2.398 . 2 216 19 24 TYR HB2 H 2.950 . 2 217 19 24 TYR C C 175.358 . 1 218 20 25 SER N N 117.230 . 1 219 20 25 SER H H 7.825 . 1 220 20 25 SER CA C 59.344 . 1 221 20 25 SER HA H 4.230 . 1 222 20 25 SER CB C 63.484 . 1 223 20 25 SER HB2 H 3.988 . 2 224 20 25 SER C C 175.439 . 1 225 21 26 GLY N N 107.250 . 1 226 21 26 GLY H H 8.087 . 1 227 21 26 GLY CA C 46.091 . 1 228 21 26 GLY HA3 H 3.878 . 2 229 21 26 GLY HA2 H 4.378 . 2 230 21 26 GLY C C 175.347 . 1 231 22 27 LYS N N 121.856 . 1 232 22 27 LYS H H 8.314 . 1 233 22 27 LYS CA C 57.972 . 1 234 22 27 LYS HA H 4.137 . 1 235 22 27 LYS CB C 32.595 . 1 236 22 27 LYS HB2 H 1.800 . 2 237 22 27 LYS CG C 25.070 . 1 238 22 27 LYS HG2 H 1.499 . 2 239 22 27 LYS CD C 29.072 . 1 240 22 27 LYS HD3 H 1.319 . 2 241 22 27 LYS HD2 H 1.401 . 2 242 22 27 LYS CE C 42.249 . 1 243 22 27 LYS HE2 H 2.925 . 2 244 22 27 LYS C C 177.235 . 1 245 23 28 GLU N N 118.614 . 1 246 23 28 GLU H H 8.141 . 1 247 23 28 GLU CA C 56.041 . 1 248 23 28 GLU HA H 4.399 . 1 249 23 28 GLU CB C 29.641 . 1 250 23 28 GLU HB3 H 1.936 . 2 251 23 28 GLU HB2 H 2.178 . 2 252 23 28 GLU CG C 36.046 . 1 253 23 28 GLU HG2 H 2.228 . 2 254 23 28 GLU C C 176.435 . 1 255 24 29 GLY N N 109.181 . 1 256 24 29 GLY H H 7.970 . 1 257 24 29 GLY CA C 45.793 . 1 258 24 29 GLY HA3 H 3.734 . 2 259 24 29 GLY HA2 H 4.079 . 2 260 24 29 GLY C C 173.828 . 1 261 25 30 ASP N N 122.120 . 1 262 25 30 ASP H H 8.084 . 1 263 25 30 ASP CA C 53.556 . 1 264 25 30 ASP HA H 4.649 . 1 265 25 30 ASP CB C 41.850 . 1 266 25 30 ASP HB3 H 2.569 . 2 267 25 30 ASP HB2 H 2.792 . 2 268 25 30 ASP C C 176.846 . 1 269 26 31 LYS N N 123.887 . 1 270 26 31 LYS H H 8.152 . 1 271 26 31 LYS CA C 57.325 . 1 272 26 31 LYS HA H 4.088 . 1 273 26 31 LYS CB C 32.591 . 1 274 26 31 LYS HB3 H 1.496 . 2 275 26 31 LYS HB2 H 1.578 . 2 276 26 31 LYS CG C 23.296 . 1 277 26 31 LYS HG3 H 0.474 . 2 278 26 31 LYS HG2 H 0.883 . 2 279 26 31 LYS CD C 29.303 . 1 280 26 31 LYS HD2 H 1.362 . 2 281 26 31 LYS CE C 42.115 . 1 282 26 31 LYS HE2 H 2.531 . 2 283 26 31 LYS C C 175.850 . 1 284 27 32 PHE N N 117.538 . 1 285 27 32 PHE H H 8.511 . 1 286 27 32 PHE CA C 57.696 . 1 287 27 32 PHE HA H 5.041 . 1 288 27 32 PHE CB C 38.900 . 1 289 27 32 PHE HB3 H 3.129 . 2 290 27 32 PHE HB2 H 3.659 . 2 291 27 32 PHE C C 174.925 . 1 292 28 33 LYS N N 117.957 . 1 293 28 33 LYS H H 7.783 . 1 294 28 33 LYS CA C 54.861 . 1 295 28 33 LYS HA H 5.263 . 1 296 28 33 LYS CB C 37.512 . 1 297 28 33 LYS HB2 H 1.694 . 2 298 28 33 LYS CG C 25.136 . 1 299 28 33 LYS HG2 H 1.317 . 2 300 28 33 LYS CD C 29.498 . 1 301 28 33 LYS HD2 H 1.502 . 2 302 28 33 LYS CE C 42.653 . 1 303 28 33 LYS HE2 H 3.043 . 2 304 28 33 LYS C C 174.597 . 1 305 29 34 LEU N N 121.670 . 1 306 29 34 LEU H H 8.850 . 1 307 29 34 LEU CA C 53.336 . 1 308 29 34 LEU HA H 4.737 . 1 309 29 34 LEU CB C 45.258 . 1 310 29 34 LEU HB3 H 1.313 . 2 311 29 34 LEU HB2 H 1.436 . 2 312 29 34 LEU CD1 C 26.857 . 2 313 29 34 LEU HD1 H 0.494 . 2 314 29 34 LEU CD2 C 25.384 . 2 315 29 34 LEU HD2 H 0.422 . 2 316 29 34 LEU C C 176.429 . 1 317 30 35 ASN N N 121.749 . 1 318 30 35 ASN H H 8.624 . 1 319 30 35 ASN CA C 52.468 . 1 320 30 35 ASN HA H 5.187 . 1 321 30 35 ASN CB C 39.407 . 1 322 30 35 ASN HB3 H 2.840 . 2 323 30 35 ASN HB2 H 3.181 . 2 324 30 35 ASN C C 176.758 . 1 325 31 36 LYS N N 121.039 . 1 326 31 36 LYS H H 8.459 . 1 327 31 36 LYS CA C 61.154 . 1 328 31 36 LYS HA H 3.797 . 1 329 31 36 LYS CB C 32.543 . 1 330 31 36 LYS HB2 H 1.893 . 2 331 31 36 LYS CG C 26.868 . 1 332 31 36 LYS HG3 H 1.263 . 2 333 31 36 LYS HG2 H 1.382 . 2 334 31 36 LYS CD C 29.786 . 1 335 31 36 LYS HD3 H 1.595 . 2 336 31 36 LYS HD2 H 1.755 . 2 337 31 36 LYS CE C 42.643 . 1 338 31 36 LYS HE2 H 3.800 . 2 339 31 36 LYS C C 178.412 . 1 340 32 37 THR N N 116.146 . 1 341 32 37 THR H H 8.210 . 1 342 32 37 THR CA C 66.760 . 1 343 32 37 THR HA H 4.239 . 1 344 32 37 THR CB C 68.607 . 1 345 32 37 THR HB H 3.911 . 1 346 32 37 THR CG2 C 22.249 . 1 347 32 37 THR HG2 H 1.267 . 1 348 32 37 THR C C 177.059 . 1 349 33 38 GLU N N 123.355 . 1 350 33 38 GLU H H 8.012 . 1 351 33 38 GLU CA C 58.564 . 1 352 33 38 GLU HA H 4.219 . 1 353 33 38 GLU CB C 29.791 . 1 354 33 38 GLU HB3 H 2.099 . 2 355 33 38 GLU HB2 H 2.254 . 2 356 33 38 GLU CG C 36.284 . 1 357 33 38 GLU HG2 H 2.534 . 2 358 33 38 GLU C C 178.384 . 1 359 34 39 LEU N N 120.154 . 1 360 34 39 LEU H H 8.234 . 1 361 34 39 LEU CA C 56.736 . 1 362 34 39 LEU HA H 4.135 . 1 363 34 39 LEU CB C 41.779 . 1 364 34 39 LEU HB3 H 1.561 . 2 365 34 39 LEU HB2 H 1.754 . 2 366 34 39 LEU CG C 26.714 . 1 367 34 39 LEU CD1 C 25.423 . 2 368 34 39 LEU HD1 H 0.700 . 2 369 34 39 LEU CD2 C 23.777 . 2 370 34 39 LEU HD2 H 0.611 . 2 371 34 39 LEU C C 177.350 . 1 372 35 40 LYS N N 118.988 . 1 373 35 40 LYS H H 7.874 . 1 374 35 40 LYS CA C 60.661 . 1 375 35 40 LYS HA H 3.719 . 1 376 35 40 LYS CB C 32.164 . 1 377 35 40 LYS HB3 H 1.830 . 2 378 35 40 LYS HB2 H 1.988 . 2 379 35 40 LYS CG C 25.892 . 1 380 35 40 LYS HG3 H 1.354 . 2 381 35 40 LYS HG2 H 1.440 . 2 382 35 40 LYS CD C 29.813 . 1 383 35 40 LYS HD2 H 1.657 . 2 384 35 40 LYS CE C 42.127 . 1 385 35 40 LYS HE2 H 2.876 . 2 386 35 40 LYS C C 178.947 . 1 387 36 41 GLU N N 121.725 . 1 388 36 41 GLU H H 7.620 . 1 389 36 41 GLU CA C 59.640 . 1 390 36 41 GLU HA H 3.949 . 1 391 36 41 GLU CB C 29.343 . 1 392 36 41 GLU HB3 H 2.185 . 2 393 36 41 GLU HB2 H 2.174 . 2 394 36 41 GLU CG C 35.980 . 1 395 36 41 GLU HG2 H 2.398 . 2 396 36 41 GLU C C 176.941 . 1 397 37 42 LEU N N 122.419 . 1 398 37 42 LEU H H 8.015 . 1 399 37 42 LEU HA H 3.037 . 1 400 37 42 LEU CB C 42.063 . 1 401 37 42 LEU HB3 H 0.840 . 2 402 37 42 LEU HB2 H 1.572 . 2 403 37 42 LEU CG C 23.778 . 1 404 37 42 LEU CD1 C 28.393 . 2 405 37 42 LEU HD1 H 0.699 . 2 406 37 42 LEU CA C 59.329 . 1 407 37 42 LEU C C 179.240 . 1 408 38 43 LEU N N 119.114 . 1 409 38 43 LEU H H 8.298 . 1 410 38 43 LEU CA C 58.717 . 1 411 38 43 LEU HA H 3.665 . 1 412 38 43 LEU CB C 42.018 . 1 413 38 43 LEU HB3 H 1.432 . 2 414 38 43 LEU HB2 H 1.825 . 2 415 38 43 LEU CG C 23.580 . 1 416 38 43 LEU HG H 1.965 . 1 417 38 43 LEU CD1 C 26.278 . 2 418 38 43 LEU C C 177.833 . 1 419 39 44 THR N N 109.681 . 1 420 39 44 THR H H 7.679 . 1 421 39 44 THR CA C 65.569 . 1 422 39 44 THR HA H 4.201 . 1 423 39 44 THR CB C 69.433 . 1 424 39 44 THR HB H 3.828 . 1 425 39 44 THR CG2 C 21.672 . 1 426 39 44 THR HG2 H 1.234 . 1 427 39 44 THR C C 176.586 . 1 428 40 45 ARG N N 118.456 . 1 429 40 45 ARG H H 8.317 . 1 430 40 45 ARG CA C 58.152 . 1 431 40 45 ARG HA H 4.206 . 1 432 40 45 ARG CB C 31.406 . 1 433 40 45 ARG HB3 H 1.855 . 2 434 40 45 ARG HB2 H 2.076 . 2 435 40 45 ARG CG C 28.200 . 1 436 40 45 ARG HG2 H 1.717 . 2 437 40 45 ARG CD C 43.606 . 1 438 40 45 ARG HD3 H 3.280 . 1 439 40 45 ARG HD2 H 3.280 . 1 440 40 45 ARG C C 179.135 . 1 441 41 46 GLU N N 114.065 . 1 442 41 46 GLU H H 8.619 . 1 443 41 46 GLU CA C 55.552 . 1 444 41 46 GLU HA H 4.648 . 1 445 41 46 GLU CB C 30.068 . 1 446 41 46 GLU HB3 H 1.892 . 2 447 41 46 GLU HB2 H 2.378 . 2 448 41 46 GLU CG C 35.572 . 1 449 41 46 GLU HG3 H 2.278 . 2 450 41 46 GLU HG2 H 2.755 . 2 451 41 46 GLU C C 176.678 . 1 452 42 47 LEU N N 116.955 . 1 453 42 47 LEU H H 7.199 . 1 454 42 47 LEU CA C 52.832 . 1 455 42 47 LEU CB C 42.816 . 1 456 43 48 PRO CA C 66.129 . 1 457 43 48 PRO HA H 4.342 . 1 458 43 48 PRO CB C 31.297 . 1 459 43 48 PRO HB3 H 1.991 . 2 460 43 48 PRO HB2 H 2.287 . 2 461 43 48 PRO CG C 27.596 . 1 462 43 48 PRO HG2 H 2.089 . 2 463 43 48 PRO C C 180.359 . 1 464 44 49 SER N N 118.326 . 1 465 44 49 SER H H 9.598 . 1 466 44 49 SER CA C 61.344 . 1 467 44 49 SER HA H 4.402 . 1 468 44 49 SER CB C 62.478 . 1 469 44 49 SER HB3 H 3.871 . 2 470 44 49 SER HB2 H 3.970 . 2 471 44 49 SER C C 176.750 . 1 472 45 50 PHE N N 123.855 . 1 473 45 50 PHE H H 8.051 . 1 474 45 50 PHE CA C 58.745 . 1 475 45 50 PHE HA H 4.435 . 1 476 45 50 PHE CB C 38.794 . 1 477 45 50 PHE HB3 H 3.194 . 2 478 45 50 PHE HB2 H 3.289 . 2 479 45 50 PHE C C 176.747 . 1 480 46 51 LEU N N 116.731 . 1 481 46 51 LEU H H 7.844 . 1 482 46 51 LEU CA C 56.276 . 1 483 46 51 LEU HA H 4.181 . 1 484 46 51 LEU CB C 41.754 . 1 485 46 51 LEU HB3 H 1.575 . 2 486 46 51 LEU HB2 H 1.701 . 2 487 46 51 LEU CG C 27.521 . 1 488 46 51 LEU HG H 1.760 . 1 489 46 51 LEU CD1 C 25.750 . 2 490 46 51 LEU HD1 H 0.863 . 2 491 46 51 LEU CD2 C 23.776 . 2 492 46 51 LEU HD2 H 0.803 . 2 493 46 51 LEU C C 178.331 . 1 494 47 52 GLY N N 106.324 . 1 495 47 52 GLY H H 7.674 . 1 496 47 52 GLY CA C 46.161 . 1 497 47 52 GLY HA3 H 3.879 . 2 498 47 52 GLY HA2 H 3.965 . 2 499 47 52 GLY C C 174.761 . 1 500 48 53 LYS N N 120.080 . 1 501 48 53 LYS H H 7.710 . 1 502 48 53 LYS CA C 56.521 . 1 503 48 53 LYS HA H 4.350 . 1 504 48 53 LYS CB C 32.897 . 1 505 48 53 LYS HB3 H 1.825 . 2 506 48 53 LYS HB2 H 1.901 . 2 507 48 53 LYS CG C 24.962 . 1 508 48 53 LYS HG2 H 1.468 . 2 509 48 53 LYS CD C 29.288 . 1 510 48 53 LYS HD2 H 1.666 . 2 511 48 53 LYS CE C 42.182 . 1 512 48 53 LYS HE3 H 2.956 . 2 513 48 53 LYS HE2 H 2.972 . 2 514 48 53 LYS C C 176.685 . 1 515 49 54 ARG N N 119.654 . 1 516 49 54 ARG H H 7.751 . 1 517 49 54 ARG CA C 56.224 . 1 518 49 54 ARG HA H 4.370 . 1 519 49 54 ARG CB C 30.502 . 1 520 49 54 ARG HB3 H 1.625 . 2 521 49 54 ARG HB2 H 1.800 . 2 522 49 54 ARG CG C 27.167 . 1 523 49 54 ARG HG2 H 1.476 . 2 524 49 54 ARG CD C 43.408 . 1 525 49 54 ARG HD2 H 2.938 . 2 526 49 54 ARG HD3 H 2.939 . 2 527 49 54 ARG C C 176.300 . 1 528 50 55 THR N N 112.635 . 1 529 50 55 THR H H 7.808 . 1 530 50 55 THR CA C 62.797 . 1 531 50 55 THR HA H 4.221 . 1 532 50 55 THR CB C 69.402 . 1 533 50 55 THR HB H 4.092 . 1 534 50 55 THR CG2 C 21.952 . 1 535 50 55 THR HG2 H 1.130 . 1 536 50 55 THR C C 174.484 . 1 537 51 56 ASP N N 121.289 . 1 538 51 56 ASP H H 7.981 . 1 539 51 56 ASP CA C 53.806 . 1 540 51 56 ASP HA H 4.703 . 1 541 51 56 ASP CB C 41.338 . 1 542 51 56 ASP HB3 H 2.662 . 2 543 51 56 ASP HB2 H 2.800 . 2 544 51 56 ASP C C 176.192 . 1 545 52 57 GLU N N 123.295 . 1 546 52 57 GLU H H 8.271 . 1 547 52 57 GLU CA C 58.303 . 1 548 52 57 GLU HA H 4.191 . 1 549 52 57 GLU CB C 30.062 . 1 550 52 57 GLU HB2 H 2.116 . 2 551 52 57 GLU CG C 36.139 . 1 552 52 57 GLU HG2 H 2.341 . 2 553 52 57 GLU C C 177.882 . 1 554 53 58 ALA N N 124.267 . 1 555 53 58 ALA H H 8.381 . 1 556 53 58 ALA CA C 55.062 . 1 557 53 58 ALA HA H 4.157 . 1 558 53 58 ALA CB C 18.351 . 1 559 53 58 ALA HB H 1.464 . 1 560 53 58 ALA C C 180.289 . 1 561 54 59 ALA N N 121.749 . 1 562 54 59 ALA H H 8.228 . 1 563 54 59 ALA CA C 55.136 . 1 564 54 59 ALA HA H 4.060 . 1 565 54 59 ALA CB C 18.591 . 1 566 54 59 ALA HB H 1.436 . 1 567 54 59 ALA C C 179.679 . 1 568 55 60 PHE N N 118.692 . 1 569 55 60 PHE H H 7.901 . 1 570 55 60 PHE CA C 61.438 . 1 571 55 60 PHE HA H 4.652 . 1 572 55 60 PHE CB C 39.532 . 1 573 55 60 PHE HB3 H 2.648 . 2 574 55 60 PHE HB2 H 2.811 . 2 575 55 60 PHE C C 177.299 . 1 576 56 61 GLN N N 118.475 . 1 577 56 61 GLN H H 8.292 . 1 578 56 61 GLN CA C 58.749 . 1 579 56 61 GLN HA H 3.875 . 1 580 56 61 GLN CB C 27.974 . 1 581 56 61 GLN HB3 H 2.154 . 2 582 56 61 GLN HB2 H 2.148 . 2 583 56 61 GLN CG C 33.867 . 1 584 56 61 GLN HG3 H 2.547 . 1 585 56 61 GLN HG2 H 2.547 . 1 586 56 61 GLN C C 179.042 . 1 587 57 62 LYS N N 120.733 . 1 588 57 62 LYS H H 7.908 . 1 589 57 62 LYS CA C 59.553 . 1 590 57 62 LYS HA H 4.020 . 1 591 57 62 LYS CB C 32.212 . 1 592 57 62 LYS HB3 H 1.890 . 2 593 57 62 LYS HB2 H 1.903 . 2 594 57 62 LYS CG C 25.107 . 1 595 57 62 LYS HG3 H 1.400 . 2 596 57 62 LYS HG2 H 1.508 . 2 597 57 62 LYS CD C 29.251 . 1 598 57 62 LYS HD2 H 1.650 . 2 599 57 62 LYS CE C 42.239 . 1 600 57 62 LYS HE3 H 2.934 . 2 601 57 62 LYS HE2 H 2.921 . 2 602 57 62 LYS C C 179.134 . 1 603 58 63 VAL N N 119.860 . 1 604 58 63 VAL H H 7.582 . 1 605 58 63 VAL CA C 66.308 . 1 606 58 63 VAL HA H 3.683 . 1 607 58 63 VAL CB C 31.734 . 1 608 58 63 VAL HB H 2.023 . 1 609 58 63 VAL CG2 C 21.305 . 2 610 58 63 VAL HG2 H 0.795 . 2 611 58 63 VAL CG1 C 23.014 . 2 612 58 63 VAL HG1 H 0.972 . 2 613 58 63 VAL C C 178.274 . 1 614 59 64 MET N N 117.524 . 1 615 59 64 MET H H 7.935 . 1 616 59 64 MET CA C 56.915 . 1 617 59 64 MET HA H 4.256 . 1 618 59 64 MET CB C 31.254 . 1 619 59 64 MET HB3 H 1.875 . 2 620 59 64 MET HB2 H 1.873 . 2 621 59 64 MET CG C 32.670 . 1 622 59 64 MET HG2 H 2.294 . 2 623 59 64 MET C C 179.193 . 1 624 60 65 SER N N 116.095 . 1 625 60 65 SER H H 8.263 . 1 626 60 65 SER CA C 61.830 . 1 627 60 65 SER HA H 4.249 . 1 628 60 65 SER CB C 62.989 . 1 629 60 65 SER HB3 H 3.978 . 2 630 60 65 SER HB2 H 3.972 . 2 631 60 65 SER C C 176.680 . 1 632 61 66 ASN N N 120.891 . 1 633 61 66 ASN H H 7.742 . 1 634 61 66 ASN CA C 55.561 . 1 635 61 66 ASN HA H 4.542 . 1 636 61 66 ASN CB C 39.034 . 1 637 61 66 ASN HB3 H 2.908 . 2 638 61 66 ASN HB2 H 2.903 . 2 639 61 66 ASN C C 176.996 . 1 640 62 67 LEU N N 120.326 . 1 641 62 67 LEU H H 7.738 . 1 642 62 67 LEU HA H 3.946 . 1 643 62 67 LEU CA C 57.317 . 1 644 62 67 LEU CB C 41.078 . 1 645 62 67 LEU HB3 H 1.309 . 2 646 62 67 LEU HB2 H 1.793 . 2 647 62 67 LEU CD1 C 25.892 . 2 648 62 67 LEU HD1 H 0.878 . 2 649 62 67 LEU CD2 C 23.732 . 2 650 62 67 LEU HD2 H 0.479 . 2 651 62 67 LEU C C 177.594 . 1 652 63 68 ASP N N 118.992 . 1 653 63 68 ASP H H 7.867 . 1 654 63 68 ASP CA C 55.440 . 1 655 63 68 ASP HA H 4.563 . 1 656 63 68 ASP CB C 41.185 . 1 657 63 68 ASP HB3 H 2.633 . 2 658 63 68 ASP HB2 H 2.737 . 2 659 63 68 ASP C C 176.862 . 1 660 64 69 SER N N 115.216 . 1 661 64 69 SER H H 7.762 . 1 662 64 69 SER CA C 58.739 . 1 663 64 69 SER HA H 4.405 . 1 664 64 69 SER CB C 64.068 . 1 665 64 69 SER HB3 H 3.878 . 2 666 64 69 SER HB2 H 3.964 . 2 667 64 69 SER C C 174.331 . 1 668 65 70 ASN N N 121.392 . 1 669 65 70 ASN H H 8.143 . 1 670 65 70 ASN CA C 53.722 . 1 671 65 70 ASN HA H 4.654 . 1 672 65 70 ASN CB C 38.769 . 1 673 65 70 ASN HB3 H 2.879 . 2 674 65 70 ASN HB2 H 2.872 . 2 675 65 70 ASN C C 175.869 . 1 676 66 71 ARG N N 120.658 . 1 677 66 71 ARG H H 8.175 . 1 678 66 71 ARG CA C 57.533 . 1 679 66 71 ARG HA H 4.165 . 1 680 66 71 ARG CB C 30.538 . 1 681 66 71 ARG HB3 H 1.818 . 2 682 66 71 ARG HB2 H 1.903 . 2 683 66 71 ARG CG C 27.050 . 1 684 66 71 ARG HG3 H 1.399 . 2 685 66 71 ARG HG2 H 1.631 . 2 686 66 71 ARG CD C 43.495 . 1 687 66 71 ARG HD2 H 3.206 . 2 688 66 71 ARG C C 176.139 . 1 689 67 72 ASP N N 119.553 . 1 690 67 72 ASP H H 8.211 . 1 691 67 72 ASP CA C 54.512 . 1 692 67 72 ASP HA H 4.087 . 1 693 67 72 ASP CB C 41.219 . 1 694 67 72 ASP HB2 H 3.171 . 2 695 67 72 ASP C C 176.050 . 1 696 68 73 ASN N N 118.589 . 1 697 68 73 ASN H H 8.296 . 1 698 68 73 ASN CA C 54.106 . 1 699 68 73 ASN HA H 4.647 . 1 700 68 73 ASN CB C 39.554 . 1 701 68 73 ASN HB3 H 2.838 . 2 702 68 73 ASN HB2 H 2.913 . 2 703 68 73 ASN C C 174.679 . 1 704 69 74 GLU N N 118.339 . 1 705 69 74 GLU H H 8.014 . 1 706 69 74 GLU CA C 55.525 . 1 707 69 74 GLU HA H 4.815 . 1 708 69 74 GLU CB C 32.319 . 1 709 69 74 GLU HB3 H 1.940 . 2 710 69 74 GLU HB2 H 1.935 . 2 711 69 74 GLU CG C 35.901 . 1 712 69 74 GLU HG3 H 2.186 . 2 713 69 74 GLU HG2 H 2.300 . 2 714 69 74 GLU C C 175.454 . 1 715 70 75 VAL N N 120.869 . 1 716 70 75 VAL H H 9.076 . 1 717 70 75 VAL CA C 60.804 . 1 718 70 75 VAL HA H 4.585 . 1 719 70 75 VAL CB C 34.458 . 1 720 70 75 VAL HB H 2.195 . 1 721 70 75 VAL CG2 C 20.459 . 2 722 70 75 VAL HG2 H 0.867 . 2 723 70 75 VAL CG1 C 21.612 . 2 724 70 75 VAL HG1 H 1.023 . 2 725 70 75 VAL C C 174.798 . 1 726 71 76 ASP N N 124.570 . 1 727 71 76 ASP H H 8.388 . 1 728 71 76 ASP CA C 51.838 . 1 729 71 76 ASP HA H 5.353 . 1 730 71 76 ASP CB C 41.907 . 1 731 71 76 ASP HB3 H 2.740 . 2 732 71 76 ASP HB2 H 3.594 . 2 733 71 76 ASP C C 175.755 . 1 734 72 77 PHE N N 119.920 . 1 735 72 77 PHE H H 9.382 . 1 736 72 77 PHE CA C 62.212 . 1 737 72 77 PHE HA H 3.736 . 1 738 72 77 PHE CB C 39.695 . 1 739 72 77 PHE HB3 H 2.739 . 2 740 72 77 PHE HB2 H 2.780 . 2 741 72 77 PHE C C 177.649 . 1 742 73 78 GLN N N 119.905 . 1 743 73 78 GLN H H 8.530 . 1 744 73 78 GLN CA C 60.980 . 1 745 73 78 GLN HA H 3.656 . 1 746 73 78 GLN CB C 28.716 . 1 747 73 78 GLN HB3 H 2.013 . 2 748 73 78 GLN HB2 H 2.119 . 2 749 73 78 GLN CG C 35.619 . 1 750 73 78 GLN HG3 H 2.231 . 2 751 73 78 GLN HG2 H 2.387 . 2 752 73 78 GLN C C 178.352 . 1 753 74 79 GLU N N 121.365 . 1 754 74 79 GLU H H 8.539 . 1 755 74 79 GLU CA C 59.396 . 1 756 74 79 GLU HA H 3.928 . 1 757 74 79 GLU CB C 29.587 . 1 758 74 79 GLU HB3 H 2.023 . 2 759 74 79 GLU HB2 H 2.324 . 2 760 74 79 GLU CG C 36.075 . 1 761 74 79 GLU HG2 H 2.507 . 2 762 74 79 GLU C C 179.359 . 1 763 75 80 TYR N N 123.768 . 1 764 75 80 TYR H H 8.645 . 1 765 75 80 TYR CA C 60.577 . 1 766 75 80 TYR HA H 4.300 . 1 767 75 80 TYR CB C 33.253 . 1 768 75 80 TYR HB2 H 3.106 . 2 769 75 80 TYR C C 176.198 . 1 770 76 81 CYS N N 119.517 . 1 771 76 81 CYS H H 7.873 . 1 772 76 81 CYS CA C 65.036 . 1 773 76 81 CYS HA H 3.463 . 1 774 76 81 CYS CB C 26.824 . 1 775 76 81 CYS HB3 H 2.065 . 2 776 76 81 CYS HB2 H 2.826 . 2 777 76 81 CYS C C 177.145 . 1 778 77 82 VAL N N 122.912 . 1 779 77 82 VAL H H 8.008 . 1 780 77 82 VAL CA C 67.038 . 1 781 77 82 VAL HA H 3.419 . 1 782 77 82 VAL CB C 31.105 . 1 783 77 82 VAL HB H 2.180 . 1 784 77 82 VAL CG2 C 21.312 . 2 785 77 82 VAL HG2 H 0.743 . 2 786 77 82 VAL CG1 C 23.148 . 2 787 77 82 VAL HG1 H 0.869 . 2 788 77 82 VAL C C 179.606 . 1 789 78 83 PHE N N 123.670 . 1 790 78 83 PHE H H 8.518 . 1 791 78 83 PHE CA C 62.645 . 1 792 78 83 PHE HA H 4.067 . 1 793 78 83 PHE CB C 38.584 . 1 794 78 83 PHE HB3 H 3.070 . 2 795 78 83 PHE HB2 H 3.286 . 2 796 78 83 PHE C C 178.286 . 1 797 79 84 LEU N N 117.636 . 1 798 79 84 LEU H H 8.216 . 1 799 79 84 LEU CA C 58.121 . 1 800 79 84 LEU HA H 3.747 . 1 801 79 84 LEU CB C 40.779 . 1 802 79 84 LEU HB3 H 1.388 . 2 803 79 84 LEU HB2 H 1.768 . 2 804 79 84 LEU CG C 22.091 . 1 805 79 84 LEU HG H 1.177 . 1 806 79 84 LEU CD1 C 25.943 . 2 807 79 84 LEU HD1 H 0.619 . 2 808 79 84 LEU HD2 H 0.447 . 2 809 79 84 LEU C C 178.951 . 1 810 80 85 SER N N 116.439 . 1 811 80 85 SER H H 8.149 . 1 812 80 85 SER CA C 61.967 . 1 813 80 85 SER HA H 4.072 . 1 814 80 85 SER CB C 63.868 . 1 815 80 85 SER HB3 H 3.820 . 2 816 80 85 SER HB2 H 3.988 . 2 817 80 85 SER C C 175.898 . 1 818 81 86 CYS N N 121.552 . 1 819 81 86 CYS H H 7.758 . 1 820 81 86 CYS CA C 63.138 . 1 821 81 86 CYS HA H 4.015 . 1 822 81 86 CYS CB C 26.693 . 1 823 81 86 CYS HB3 H 2.786 . 2 824 81 86 CYS HB2 H 3.014 . 2 825 81 86 CYS C C 177.320 . 1 826 82 87 ILE N N 121.116 . 1 827 82 87 ILE H H 7.909 . 1 828 82 87 ILE CA C 64.015 . 1 829 82 87 ILE HA H 3.632 . 1 830 82 87 ILE CB C 36.869 . 1 831 82 87 ILE HB H 1.978 . 1 832 82 87 ILE CG1 C 28.590 . 2 833 82 87 ILE HG12 H 1.072 . 2 834 82 87 ILE CD1 C 13.088 . 1 835 82 87 ILE HD1 H 0.584 . 1 836 82 87 ILE CG2 C 18.085 . 2 837 82 87 ILE HG2 H 0.860 . 1 838 82 87 ILE C C 178.029 . 1 839 83 88 ALA N N 122.661 . 1 840 83 88 ALA H H 8.569 . 1 841 83 88 ALA CA C 55.721 . 1 842 83 88 ALA HA H 3.992 . 1 843 83 88 ALA CB C 17.702 . 1 844 83 88 ALA HB H 1.524 . 1 845 83 88 ALA C C 178.974 . 1 846 84 89 MET N N 113.900 . 1 847 84 89 MET H H 7.531 . 1 848 84 89 MET CA C 58.567 . 1 849 84 89 MET HA H 3.451 . 1 850 84 89 MET CB C 33.358 . 1 851 84 89 MET HB3 H 1.542 . 2 852 84 89 MET HB2 H 1.813 . 2 853 84 89 MET CG C 32.300 . 1 854 84 89 MET HG2 H 2.401 . 2 855 84 89 MET C C 177.034 . 1 856 85 90 MET N N 115.828 . 1 857 85 90 MET H H 7.609 . 1 858 85 90 MET CA C 57.579 . 1 859 85 90 MET HA H 4.218 . 1 860 85 90 MET CB C 34.388 . 1 861 85 90 MET HB3 H 2.140 . 2 862 85 90 MET HB2 H 2.206 . 2 863 85 90 MET CG C 32.215 . 1 864 85 90 MET HG3 H 2.607 . 2 865 85 90 MET HG2 H 2.711 . 2 866 85 90 MET C C 177.525 . 1 867 86 91 CYS N N 114.688 . 1 868 86 91 CYS H H 7.619 . 1 869 86 91 CYS CA C 60.089 . 1 870 86 91 CYS HA H 4.215 . 1 871 86 91 CYS CB C 29.517 . 1 872 86 91 CYS HB3 H 2.449 . 2 873 86 91 CYS HB2 H 2.615 . 2 874 86 91 CYS C C 173.842 . 1 875 87 92 ASN N N 120.502 . 1 876 87 92 ASN H H 8.079 . 1 877 87 92 ASN CA C 54.325 . 1 878 87 92 ASN HA H 4.746 . 1 879 87 92 ASN CB C 41.042 . 1 880 87 92 ASN HB3 H 2.822 . 2 881 87 92 ASN HB2 H 2.955 . 2 882 87 92 ASN C C 176.633 . 1 883 88 93 GLU N N 128.161 . 1 884 88 93 GLU H H 9.171 . 1 885 88 93 GLU CA C 58.937 . 1 886 88 93 GLU HA H 4.062 . 1 887 88 93 GLU CB C 29.342 . 1 888 88 93 GLU HB3 H 2.032 . 2 889 88 93 GLU HB2 H 2.023 . 2 890 88 93 GLU CG C 35.889 . 1 891 88 93 GLU HG2 H 2.263 . 2 892 88 93 GLU C C 177.113 . 1 893 89 94 PHE N N 122.150 . 1 894 89 94 PHE H H 8.801 . 1 895 89 94 PHE CA C 60.103 . 1 896 89 94 PHE HA H 4.143 . 1 897 89 94 PHE CB C 39.602 . 1 898 89 94 PHE HB3 H 2.111 . 2 899 89 94 PHE HB2 H 2.960 . 2 900 89 94 PHE C C 175.806 . 1 901 90 95 PHE N N 112.011 . 1 902 90 95 PHE H H 7.401 . 1 903 90 95 PHE CA C 58.378 . 1 904 90 95 PHE HA H 4.180 . 1 905 90 95 PHE CB C 39.377 . 1 906 90 95 PHE HB3 H 2.999 . 2 907 90 95 PHE HB2 H 3.233 . 2 908 90 95 PHE C C 175.885 . 1 909 91 96 GLU N N 122.728 . 1 910 91 96 GLU H H 7.591 . 1 911 91 96 GLU CA C 58.329 . 1 912 91 96 GLU HA H 4.059 . 1 913 91 96 GLU CB C 29.356 . 1 914 91 96 GLU HB3 H 2.017 . 2 915 91 96 GLU HB2 H 2.008 . 2 916 91 96 GLU CG C 35.882 . 1 917 91 96 GLU HG3 H 2.277 . 1 918 91 96 GLU HG2 H 2.277 . 1 919 91 96 GLU C C 177.326 . 1 920 92 97 GLY N N 111.102 . 1 921 92 97 GLY H H 8.450 . 1 922 92 97 GLY CA C 45.191 . 1 923 92 97 GLY HA3 H 3.841 . 2 924 92 97 GLY HA2 H 3.973 . 2 925 92 97 GLY C C 173.958 . 1 926 93 98 CYS N N 122.143 . 1 927 93 98 CYS H H 7.838 . 1 928 93 98 CYS CA C 56.448 . 1 929 93 98 CYS CB C 27.468 . 1 930 94 99 PRO CA C 64.070 . 1 931 94 99 PRO HA H 4.402 . 1 932 94 99 PRO CB C 32.257 . 1 933 94 99 PRO HB3 H 1.952 . 2 934 94 99 PRO HB2 H 2.254 . 2 935 94 99 PRO CG C 27.175 . 1 936 94 99 PRO HG2 H 1.825 . 2 937 94 99 PRO CD C 51.200 . 1 938 94 99 PRO HD3 H 3.725 . 2 939 94 99 PRO HD2 H 3.853 . 2 940 94 99 PRO C C 176.465 . 1 941 95 100 ASP N N 119.315 . 1 942 95 100 ASP H H 7.788 . 1 943 95 100 ASP CA C 54.333 . 1 944 95 100 ASP HA H 4.562 . 1 945 95 100 ASP CB C 41.247 . 1 946 95 100 ASP HB3 H 2.500 . 2 947 95 100 ASP HB2 H 2.682 . 2 948 95 100 ASP C C 175.452 . 1 949 96 101 LYS N N 120.867 . 1 950 96 101 LYS H H 7.663 . 1 951 96 101 LYS CA C 56.137 . 1 952 96 101 LYS HA H 4.220 . 1 953 96 101 LYS CB C 33.688 . 1 954 96 101 LYS HB3 H 1.667 . 2 955 96 101 LYS HB2 H 1.767 . 2 956 96 101 LYS CG C 24.595 . 1 957 96 101 LYS HG2 H 1.131 . 2 958 96 101 LYS CD C 29.428 . 1 959 96 101 LYS HD2 H 1.357 . 2 960 96 101 LYS CE C 42.340 . 1 961 96 101 LYS HE2 H 2.980 . 2 962 96 101 LYS C C 175.414 . 1 963 97 102 GLU N N 121.444 . 1 964 97 102 GLU H H 7.943 . 1 965 97 102 GLU CA C 54.245 . 1 966 97 102 GLU CB C 30.507 . 1 967 98 103 PRO CA C 62.059 . 1 968 98 103 PRO HA H 4.811 . 1 969 98 103 PRO CB C 34.205 . 1 970 98 103 PRO HB3 H 2.065 . 2 971 98 103 PRO HB2 H 2.312 . 2 972 98 103 PRO CG C 24.905 . 1 973 98 103 PRO HG2 H 1.910 . 2 974 98 103 PRO CD C 50.357 . 1 975 98 103 PRO HD2 H 3.535 . 2 976 98 103 PRO C C 176.210 . 1 977 99 104 ARG N N 123.802 . 1 978 99 104 ARG H H 8.396 . 1 979 99 104 ARG CA C 56.424 . 1 980 99 104 ARG HA H 4.298 . 1 981 99 104 ARG CB C 31.018 . 1 982 99 104 ARG HB3 H 1.747 . 2 983 99 104 ARG HB2 H 1.819 . 2 984 99 104 ARG CG C 27.554 . 1 985 99 104 ARG HG2 H 1.594 . 2 986 99 104 ARG CD C 43.506 . 1 987 99 104 ARG HD2 H 3.167 . 2 988 99 104 ARG C C 176.324 . 1 989 100 105 LYS N N 123.713 . 1 990 100 105 LYS H H 8.269 . 1 991 100 105 LYS CA C 56.371 . 1 992 100 105 LYS HA H 4.288 . 1 993 100 105 LYS CB C 33.226 . 1 994 100 105 LYS HB3 H 1.704 . 2 995 100 105 LYS HB2 H 1.818 . 2 996 100 105 LYS CG C 24.713 . 1 997 100 105 LYS HG2 H 1.411 . 2 998 100 105 LYS CD C 29.160 . 1 999 100 105 LYS CE C 42.256 . 1 1000 100 105 LYS HE3 H 2.974 . 1 1001 100 105 LYS HE2 H 2.974 . 1 1002 100 105 LYS C C 175.464 . 1 1003 101 106 LYS N N 128.759 . 1 1004 101 106 LYS H H 7.867 . 1 1005 101 106 LYS CA C 57.797 . 1 1006 101 106 LYS CB C 34.092 . 1 stop_ save_