data_6242 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N sequence-specific resonance assignments of the two-domain Thrombin inhibitor Dipetalin ; _BMRB_accession_number 6242 _BMRB_flat_file_name bmr6242.str _Entry_type original _Submission_date 2004-06-21 _Accession_date 2004-06-21 _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 Ohlenschlaeger Oliver . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 503 "13C chemical shifts" 362 "15N chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-12-16 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 5276 'Kazal-type Thrombin Inhibitor Dipetalin' stop_ _Original_release_date 2004-06-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 13C and 15N sequence-specific resonance assignments of the two-domain thrombin inhibitor dipetalin ; _Citation_status published _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 Carella Michela . . 2 Ramachandran Ramadurai . . 3 Schlott Bernhard . . 4 Leppert Joerg . . 5 Glusa Erika . . 6 Ohlenschlaeger Oliver . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 30 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 383 _Page_last 384 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DIPETALIN-I+II _Abbreviation_common DIPETALIN-I+II _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DIPETALIN-I+II $Dipetalin-I+II stop_ _System_molecular_weight 12011 _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'Thrombin inhibitor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Dipetalin-I+II _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Dipetalin-I+II _Abbreviation_common Dipetalin-I+II _Molecular_mass 12011 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; FQGNPCECPRALHRVCGSDG NTYSNPCMLTCAKHEGNPDL VQVHEGPCDEHDHDFEDTCQ CDDTFQPVCGDDEITYRNLC HLECATFTTSPGVEVKHEGE CHPETKVN ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 GLN 3 GLY 4 ASN 5 PRO 6 CYS 7 GLU 8 CYS 9 PRO 10 ARG 11 ALA 12 LEU 13 HIS 14 ARG 15 VAL 16 CYS 17 GLY 18 SER 19 ASP 20 GLY 21 ASN 22 THR 23 TYR 24 SER 25 ASN 26 PRO 27 CYS 28 MET 29 LEU 30 THR 31 CYS 32 ALA 33 LYS 34 HIS 35 GLU 36 GLY 37 ASN 38 PRO 39 ASP 40 LEU 41 VAL 42 GLN 43 VAL 44 HIS 45 GLU 46 GLY 47 PRO 48 CYS 49 ASP 50 GLU 51 HIS 52 ASP 53 HIS 54 ASP 55 PHE 56 GLU 57 ASP 58 THR 59 CYS 60 GLN 61 CYS 62 ASP 63 ASP 64 THR 65 PHE 66 GLN 67 PRO 68 VAL 69 CYS 70 GLY 71 ASP 72 ASP 73 GLU 74 ILE 75 THR 76 TYR 77 ARG 78 ASN 79 LEU 80 CYS 81 HIS 82 LEU 83 GLU 84 CYS 85 ALA 86 THR 87 PHE 88 THR 89 THR 90 SER 91 PRO 92 GLY 93 VAL 94 GLU 95 VAL 96 LYS 97 HIS 98 GLU 99 GLY 100 GLU 101 CYS 102 HIS 103 PRO 104 GLU 105 THR 106 LYS 107 VAL 108 ASN stop_ _Sequence_homology_query_date 2010-09-18 _Sequence_homology_query_revised_last_date 2008-01-16 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 5276 DIPETALIN 196.36 55 100 100 5e-30 PDB 1KMA 'A Chain A, Nmr Structure Of The Domain-I OfThe Kazal-Type Thrombin Inhibitor Dipetalin' 196.36 55 100 100 5e-30 EMBL CAA10384.1 'dipetalogastin [Dipetalogaster maximus]' 31.40 344 100 100 7e-66 SWISS-PROT O96790 'DPGN_DIPMA Serine protease inhibitordipetalogastin precursor (Dipetalin)' 30.77 351 100 100 7e-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 $Dipetalin-I+II 'Mexican bug' 72496 Eukaryota Metazoa Dipetalogaster maximus 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 $Dipetalin-I+II 'recombinant technology' . . . . . 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 $Dipetalin-I+II 1.1 mM [U-15N] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Dipetalin-I+II 1.3 mM '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_experiment_1_1 _Saveframe_category NMR_applied_experiment _Experiment_name experiment_1 _Sample_label . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.7 . n/a temperature 288 0.2 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 dioxane C 13 carbon ppm 67.80 external direct . . . DSS H 1 'methyl protons' ppm 0 external direct . . . NH4Cl N 15 nitrogen ppm 24.93 external direct . . . 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_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label experiment_1 stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name DIPETALIN-I+II _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 PHE CA C 55.6 0.2 1 2 . 1 PHE HA H 3.98 0.02 1 3 . 1 PHE CB C 27.9 0.2 1 4 . 1 PHE HB2 H 1.92 0.02 1 5 . 1 PHE HB3 H 1.92 0.02 1 6 . 1 PHE C C 174.9 0.2 1 7 . 2 GLN N N 120.0 0.2 1 8 . 2 GLN H H 8.35 0.02 1 9 . 2 GLN CA C 54.0 0.2 1 10 . 2 GLN HA H 4.15 0.02 1 11 . 2 GLN CB C 27.8 0.2 1 12 . 2 GLN HB2 H 1.70 0.02 1 13 . 2 GLN HB3 H 1.70 0.02 1 14 . 2 GLN CG C 31.8 0.2 1 15 . 2 GLN HG2 H 2.12 0.02 1 16 . 2 GLN HG3 H 2.12 0.02 1 17 . 2 GLN NE2 N 114.2 0.2 1 18 . 2 GLN HE21 H 7.47 0.02 2 19 . 2 GLN HE22 H 6.76 0.02 2 20 . 2 GLN C C 173.7 0.2 1 21 . 3 GLY N N 111.9 0.2 1 22 . 3 GLY H H 8.08 0.02 1 23 . 3 GLY CA C 43.2 0.2 1 24 . 3 GLY HA2 H 3.78 0.02 1 25 . 3 GLY HA3 H 3.78 0.02 1 26 . 3 GLY C C 171.6 0.2 1 27 . 4 ASN N N 121.0 0.2 1 28 . 4 ASN H H 8.30 0.02 1 29 . 4 ASN CA C 49.2 0.2 1 30 . 4 ASN HA H 4.86 0.02 1 31 . 4 ASN CB C 37.1 0.2 1 32 . 4 ASN HB2 H 2.54 0.02 2 33 . 4 ASN HB3 H 2.69 0.02 2 34 . 4 ASN ND2 N 114.5 0.2 1 35 . 4 ASN HD21 H 6.99 0.02 2 36 . 4 ASN HD22 H 7.53 0.02 2 37 . 5 PRO CD C 49.0 0.2 1 38 . 5 PRO CA C 62.0 0.2 1 39 . 5 PRO HA H 4.20 0.02 1 40 . 5 PRO CB C 30.4 0.2 1 41 . 5 PRO HB2 H 1.72 0.02 2 42 . 5 PRO HB3 H 2.05 0.02 2 43 . 5 PRO CG C 25.3 0.2 1 44 . 5 PRO HG2 H 1.72 0.02 1 45 . 5 PRO HG3 H 1.72 0.02 1 46 . 5 PRO HD2 H 3.47 0.02 2 47 . 5 PRO HD3 H 3.64 0.02 2 48 . 9 PRO CD C 49.1 0.2 1 49 . 9 PRO CA C 60.7 0.2 1 50 . 9 PRO HA H 4.41 0.02 1 51 . 9 PRO CB C 30.7 0.2 1 52 . 9 PRO HB2 H 1.77 0.02 2 53 . 9 PRO HB3 H 2.31 0.02 2 54 . 9 PRO CG C 25.7 0.2 1 55 . 9 PRO HG2 H 1.94 0.02 1 56 . 9 PRO HG3 H 1.94 0.02 1 57 . 9 PRO HD2 H 3.41 0.02 2 58 . 9 PRO HD3 H 3.90 0.02 2 59 . 9 PRO C C 174.5 0.2 1 60 . 10 ARG N N 121.6 0.2 1 61 . 10 ARG H H 8.47 0.02 1 62 . 10 ARG CA C 54.4 0.2 1 63 . 10 ARG HA H 4.02 0.02 1 64 . 10 ARG CB C 28.3 0.2 1 65 . 10 ARG HB2 H 1.75 0.02 2 66 . 10 ARG HB3 H 1.59 0.02 2 67 . 10 ARG CG C 25.6 0.2 1 68 . 10 ARG HG2 H 1.49 0.02 2 69 . 10 ARG HG3 H 1.54 0.02 2 70 . 10 ARG CD C 41.2 0.2 1 71 . 10 ARG HD2 H 3.05 0.02 2 72 . 10 ARG HD3 H 2.98 0.02 2 73 . 10 ARG C C 175.3 0.2 1 74 . 11 ALA N N 123.3 0.2 1 75 . 11 ALA H H 7.18 0.02 1 76 . 11 ALA CA C 51.0 0.2 1 77 . 11 ALA HA H 4.00 0.02 1 78 . 11 ALA HB H 1.24 0.02 1 79 . 11 ALA CB C 17.6 0.2 1 80 . 11 ALA C C 175.1 0.2 1 81 . 12 LEU N N 125.5 0.2 1 82 . 12 LEU H H 8.42 0.02 1 83 . 12 LEU CA C 53.5 0.2 1 84 . 12 LEU HA H 4.29 0.02 1 85 . 12 LEU CB C 41.3 0.2 1 86 . 12 LEU HB2 H 1.43 0.02 2 87 . 12 LEU HB3 H 1.57 0.02 2 88 . 12 LEU CG C 25.4 0.2 1 89 . 12 LEU HG H 1.58 0.02 1 90 . 12 LEU HD1 H 0.77 0.02 2 91 . 12 LEU HD2 H 0.82 0.02 2 92 . 12 LEU CD1 C 22.6 0.2 1 93 . 12 LEU CD2 C 23.2 0.2 1 94 . 12 LEU C C 175.5 0.2 1 95 . 13 HIS N N 127.5 0.2 1 96 . 13 HIS H H 9.26 0.02 1 97 . 13 HIS CA C 53.8 0.2 1 98 . 13 HIS HA H 4.46 0.02 1 99 . 13 HIS CB C 27.3 0.2 1 100 . 13 HIS HB2 H 2.93 0.02 2 101 . 13 HIS HB3 H 3.08 0.02 2 102 . 13 HIS C C 170.5 0.2 1 103 . 14 ARG N N 123.1 0.2 1 104 . 14 ARG H H 8.33 0.02 1 105 . 14 ARG CA C 56.5 0.2 1 106 . 14 ARG HA H 4.31 0.02 1 107 . 14 ARG CB C 29.3 0.2 1 108 . 14 ARG HB2 H 1.08 0.02 2 109 . 14 ARG HB3 H 1.48 0.02 2 110 . 14 ARG CG C 26.7 0.2 1 111 . 14 ARG HG2 H 1.53 0.02 2 112 . 14 ARG HG3 H 1.73 0.02 2 113 . 14 ARG CD C 42.3 0.2 1 114 . 14 ARG HD2 H 2.92 0.02 2 115 . 14 ARG HD3 H 2.99 0.02 2 116 . 14 ARG C C 176.1 0.2 1 117 . 15 VAL N N 113.2 0.2 1 118 . 15 VAL H H 8.23 0.02 1 119 . 15 VAL CA C 58.1 0.2 1 120 . 15 VAL HA H 4.55 0.02 1 121 . 15 VAL CB C 35.1 0.2 1 122 . 15 VAL HB H 1.77 0.02 1 123 . 15 VAL HG1 H 0.48 0.02 2 124 . 15 VAL HG2 H 0.86 0.02 2 125 . 15 VAL CG1 C 16.4 0.2 1 126 . 15 VAL CG2 C 20.2 0.2 1 127 . 15 VAL C C 171.3 0.2 1 128 . 16 CYS N N 121.0 0.2 1 129 . 16 CYS H H 8.12 0.02 1 130 . 16 CYS CA C 52.2 0.2 1 131 . 16 CYS HA H 5.01 0.02 1 132 . 16 CYS CB C 36.8 0.2 1 133 . 16 CYS HB2 H 0.95 0.02 2 134 . 16 CYS HB3 H 2.30 0.02 2 135 . 16 CYS C C 173.5 0.2 1 136 . 17 GLY N N 117.1 0.2 1 137 . 17 GLY H H 9.31 0.02 1 138 . 17 GLY CA C 42.9 0.2 1 139 . 17 GLY HA2 H 3.94 0.02 2 140 . 17 GLY HA3 H 4.84 0.02 2 141 . 17 GLY C C 173.9 0.2 1 142 . 18 SER N N 119.4 0.2 1 143 . 18 SER H H 9.22 0.02 1 144 . 18 SER CA C 58.9 0.2 1 145 . 18 SER HA H 3.92 0.02 1 146 . 18 SER CB C 60.3 0.2 1 147 . 18 SER HB2 H 3.65 0.02 2 148 . 18 SER HB3 H 4.05 0.02 2 149 . 18 SER C C 171.9 0.2 1 150 . 19 ASP N N 121.8 0.2 1 151 . 19 ASP H H 8.09 0.02 1 152 . 19 ASP CA C 51.4 0.2 1 153 . 19 ASP HA H 4.38 0.02 1 154 . 19 ASP CB C 38.7 0.2 1 155 . 19 ASP HB2 H 2.43 0.02 2 156 . 19 ASP HB3 H 2.85 0.02 2 157 . 19 ASP C C 174.8 0.2 1 158 . 20 GLY N N 110.1 0.2 1 159 . 20 GLY H H 8.14 0.02 1 160 . 20 GLY CA C 43.7 0.2 1 161 . 20 GLY HA2 H 3.58 0.02 2 162 . 20 GLY HA3 H 3.98 0.02 2 163 . 20 GLY C C 171.9 0.2 1 164 . 21 ASN N N 120.4 0.2 1 165 . 21 ASN H H 7.99 0.02 1 166 . 21 ASN CA C 50.1 0.2 1 167 . 21 ASN HA H 4.71 0.02 1 168 . 21 ASN CB C 37.9 0.2 1 169 . 21 ASN HB2 H 1.92 0.02 2 170 . 21 ASN HB3 H 2.70 0.02 2 171 . 21 ASN ND2 N 116.4 0.2 1 172 . 21 ASN HD21 H 6.79 0.02 2 173 . 21 ASN HD22 H 6.85 0.02 2 174 . 21 ASN C C 171.6 0.2 1 175 . 22 THR N N 122.2 0.2 1 176 . 22 THR H H 8.44 0.02 1 177 . 22 THR CA C 60.8 0.2 1 178 . 22 THR HA H 4.76 0.02 1 179 . 22 THR CB C 67.3 0.2 1 180 . 22 THR HB H 3.86 0.02 1 181 . 22 THR HG2 H 0.99 0.02 1 182 . 22 THR CG2 C 20.8 0.2 1 183 . 22 THR C C 172.8 0.2 1 184 . 23 TYR N N 129.0 0.2 1 185 . 23 TYR H H 9.16 0.02 1 186 . 23 TYR CA C 55.9 0.2 1 187 . 23 TYR HA H 4.42 0.02 1 188 . 23 TYR CB C 40.3 0.2 1 189 . 23 TYR HB2 H 2.31 0.02 2 190 . 23 TYR HB3 H 2.68 0.02 2 191 . 23 TYR C C 175.0 0.2 1 192 . 24 SER N N 118.9 0.2 1 193 . 24 SER H H 9.11 0.02 1 194 . 24 SER CA C 60.3 0.2 1 195 . 24 SER HA H 3.82 0.02 1 196 . 24 SER CB C 61.6 0.2 1 197 . 24 SER HB2 H 3.77 0.02 1 198 . 24 SER HB3 H 3.77 0.02 1 199 . 24 SER C C 171.1 0.2 1 200 . 25 ASN N N 110.7 0.2 1 201 . 25 ASN H H 7.25 0.02 1 202 . 25 ASN CA C 50.0 0.2 1 203 . 25 ASN HA H 5.32 0.02 1 204 . 25 ASN CB C 35.4 0.2 1 205 . 25 ASN HB2 H 2.89 0.02 2 206 . 25 ASN HB3 H 3.25 0.02 2 207 . 25 ASN ND2 N 115.2 0.2 1 208 . 25 ASN HD21 H 6.34 0.02 2 209 . 25 ASN HD22 H 7.35 0.02 2 210 . 26 PRO CD C 48.6 0.2 1 211 . 26 PRO CA C 64.2 0.2 1 212 . 26 PRO HA H 3.97 0.02 1 213 . 26 PRO CB C 30.5 0.2 1 214 . 26 PRO HB2 H 1.85 0.02 2 215 . 26 PRO HB3 H 2.46 0.02 2 216 . 26 PRO CG C 26.3 0.2 1 217 . 26 PRO HG2 H 1.85 0.02 2 218 . 26 PRO HG3 H 2.03 0.02 2 219 . 26 PRO HD2 H 3.58 0.02 2 220 . 26 PRO HD3 H 4.05 0.02 2 221 . 26 PRO C C 175.9 0.2 1 222 . 27 CYS N N 119.2 0.2 1 223 . 27 CYS H H 7.81 0.02 1 224 . 27 CYS CA C 58.2 0.2 1 225 . 27 CYS HA H 4.10 0.02 1 226 . 27 CYS CB C 34.0 0.2 1 227 . 27 CYS HB2 H 2.98 0.02 2 228 . 27 CYS HB3 H 3.22 0.02 2 229 . 27 CYS C C 175.4 0.2 1 230 . 28 MET N N 122.6 0.2 1 231 . 28 MET H H 8.20 0.02 1 232 . 28 MET CA C 55.5 0.2 1 233 . 28 MET HA H 4.20 0.02 1 234 . 28 MET CB C 30.2 0.2 1 235 . 28 MET HB2 H 2.19 0.02 1 236 . 28 MET HB3 H 2.19 0.02 1 237 . 28 MET CG C 30.8 0.2 1 238 . 28 MET HG2 H 2.62 0.02 2 239 . 28 MET HG3 H 2.72 0.02 2 240 . 28 MET HE H 2.03 0.02 1 241 . 28 MET CE C 15.4 0.2 1 242 . 28 MET C C 177.6 0.2 1 243 . 29 LEU N N 125.3 0.2 1 244 . 29 LEU H H 7.12 0.02 1 245 . 29 LEU CA C 58.0 0.2 1 246 . 29 LEU HA H 2.87 0.02 1 247 . 29 LEU CB C 39.0 0.2 1 248 . 29 LEU HB2 H 0.82 0.02 2 249 . 29 LEU HB3 H 1.56 0.02 2 250 . 29 LEU CG C 25.8 0.2 1 251 . 29 LEU HG H 0.75 0.02 1 252 . 29 LEU HD1 H 0.45 0.02 2 253 . 29 LEU HD2 H 0.40 0.02 2 254 . 29 LEU CD1 C 25.1 0.2 1 255 . 29 LEU CD2 C 22.1 0.2 1 256 . 29 LEU C C 176.1 0.2 1 257 . 30 THR N N 119.1 0.2 1 258 . 30 THR H H 8.10 0.02 1 259 . 30 THR CA C 65.1 0.2 1 260 . 30 THR HA H 3.43 0.02 1 261 . 30 THR CB C 66.2 0.2 1 262 . 30 THR HB H 4.17 0.02 1 263 . 30 THR HG2 H 1.05 0.02 1 264 . 30 THR CG2 C 21.0 0.2 1 265 . 30 THR C C 174.4 0.2 1 266 . 31 CYS N N 122.4 0.2 1 267 . 31 CYS H H 8.48 0.02 1 268 . 31 CYS CA C 56.7 0.2 1 269 . 31 CYS HA H 4.11 0.02 1 270 . 31 CYS CB C 38.2 0.2 1 271 . 31 CYS HB2 H 3.10 0.02 2 272 . 31 CYS HB3 H 3.22 0.02 2 273 . 31 CYS C C 174.4 0.2 1 274 . 32 ALA N N 123.5 0.2 1 275 . 32 ALA H H 7.44 0.02 1 276 . 32 ALA CA C 53.2 0.2 1 277 . 32 ALA HA H 4.01 0.02 1 278 . 32 ALA HB H 1.38 0.02 1 279 . 32 ALA CB C 16.5 0.2 1 280 . 32 ALA C C 178.6 0.2 1 281 . 33 LYS N N 123.5 0.2 1 282 . 33 LYS H H 8.04 0.02 1 283 . 33 LYS CA C 55.7 0.2 1 284 . 33 LYS HA H 4.24 0.02 1 285 . 33 LYS CB C 31.6 0.2 1 286 . 33 LYS HB2 H 1.49 0.02 2 287 . 33 LYS HB3 H 1.88 0.02 2 288 . 33 LYS CG C 28.2 0.2 1 289 . 33 LYS HG2 H 1.37 0.02 2 290 . 33 LYS HG3 H 1.51 0.02 2 291 . 33 LYS CD C 22.2 0.2 1 292 . 33 LYS HD2 H 0.92 0.02 2 293 . 33 LYS HD3 H 1.58 0.02 2 294 . 33 LYS CE C 40.4 0.2 1 295 . 33 LYS HE2 H 2.84 0.02 2 296 . 33 LYS HE3 H 2.90 0.02 2 297 . 33 LYS C C 177.3 0.2 1 298 . 34 HIS N N 118.7 0.2 1 299 . 34 HIS H H 7.74 0.02 1 300 . 34 HIS CA C 56.0 0.2 1 301 . 34 HIS HA H 4.30 0.02 1 302 . 34 HIS CB C 28.1 0.2 1 303 . 34 HIS HB2 H 3.07 0.02 2 304 . 34 HIS HB3 H 3.22 0.02 2 305 . 34 HIS C C 174.6 0.2 1 306 . 35 GLU N N 121.4 0.2 1 307 . 35 GLU H H 8.00 0.02 1 308 . 35 GLU CA C 54.5 0.2 1 309 . 35 GLU HA H 4.23 0.02 1 310 . 35 GLU CB C 27.2 0.2 1 311 . 35 GLU HB2 H 1.87 0.02 2 312 . 35 GLU HB3 H 2.01 0.02 2 313 . 35 GLU CG C 34.7 0.2 1 314 . 35 GLU HG2 H 2.12 0.02 2 315 . 35 GLU HG3 H 2.30 0.02 2 316 . 35 GLU C C 175.4 0.2 1 317 . 36 GLY N N 106.1 0.2 1 318 . 36 GLY H H 7.53 0.02 1 319 . 36 GLY CA C 44.4 0.2 1 320 . 36 GLY HA2 H 3.89 0.02 2 321 . 36 GLY HA3 H 4.04 0.02 2 322 . 36 GLY C C 171.8 0.2 1 323 . 37 ASN N N 118.1 0.2 1 324 . 37 ASN H H 7.54 0.02 1 325 . 37 ASN CA C 49.1 0.2 1 326 . 37 ASN HA H 5.17 0.02 1 327 . 37 ASN CB C 37.4 0.2 1 328 . 37 ASN HB2 H 2.54 0.02 2 329 . 37 ASN HB3 H 2.65 0.02 2 330 . 37 ASN ND2 N 114.4 0.2 1 331 . 37 ASN HD21 H 6.86 0.02 2 332 . 37 ASN HD22 H 7.67 0.02 2 333 . 38 PRO CD C 48.6 0.2 1 334 . 38 PRO CA C 63.0 0.2 1 335 . 38 PRO HA H 4.15 0.02 1 336 . 38 PRO CB C 30.3 0.2 1 337 . 38 PRO HB2 H 1.80 0.02 2 338 . 38 PRO HB3 H 2.18 0.02 2 339 . 38 PRO CG C 25.4 0.2 1 340 . 38 PRO HG2 H 1.78 0.02 2 341 . 38 PRO HG3 H 1.88 0.02 2 342 . 38 PRO HD2 H 3.35 0.02 2 343 . 38 PRO HD3 H 3.66 0.02 2 344 . 38 PRO C C 175.8 0.2 1 345 . 39 ASP N N 118.7 0.2 1 346 . 39 ASP H H 7.97 0.02 1 347 . 39 ASP CA C 52.4 0.2 1 348 . 39 ASP HA H 4.46 0.02 1 349 . 39 ASP CB C 39.1 0.2 1 350 . 39 ASP HB2 H 2.40 0.02 2 351 . 39 ASP HB3 H 2.62 0.02 2 352 . 39 ASP C C 173.8 0.2 1 353 . 40 LEU N N 124.9 0.2 1 354 . 40 LEU H H 7.32 0.02 1 355 . 40 LEU CA C 54.8 0.2 1 356 . 40 LEU HA H 3.71 0.02 1 357 . 40 LEU CB C 41.2 0.2 1 358 . 40 LEU HB2 H 1.22 0.02 2 359 . 40 LEU HB3 H 1.58 0.02 2 360 . 40 LEU CG C 21.3 0.2 1 361 . 40 LEU HG H 0.87 0.02 1 362 . 40 LEU HD1 H 0.61 0.02 2 363 . 40 LEU HD2 H 1.00 0.02 2 364 . 40 LEU CD1 C 25.3 0.2 1 365 . 40 LEU CD2 C 25.0 0.2 1 366 . 40 LEU C C 173.7 0.2 1 367 . 41 VAL N N 122.0 0.2 1 368 . 41 VAL H H 8.40 0.02 1 369 . 41 VAL CA C 57.2 0.2 1 370 . 41 VAL HA H 4.43 0.02 1 371 . 41 VAL CB C 34.7 0.2 1 372 . 41 VAL HB H 1.95 0.02 1 373 . 41 VAL HG1 H 0.67 0.02 2 374 . 41 VAL HG2 H 0.71 0.02 2 375 . 41 VAL CG1 C 16.8 0.2 1 376 . 41 VAL CG2 C 19.7 0.2 1 377 . 41 VAL C C 172.8 0.2 1 378 . 42 GLN N N 124.7 0.2 1 379 . 42 GLN H H 8.71 0.02 1 380 . 42 GLN CA C 54.6 0.2 1 381 . 42 GLN HA H 4.05 0.02 1 382 . 42 GLN CB C 28.0 0.2 1 383 . 42 GLN HB2 H 1.69 0.02 2 384 . 42 GLN HB3 H 1.85 0.02 2 385 . 42 GLN CG C 32.6 0.2 1 386 . 42 GLN HG2 H 1.75 0.02 2 387 . 42 GLN HG3 H 1.72 0.02 2 388 . 42 GLN NE2 N 112.9 0.2 1 389 . 42 GLN HE21 H 6.78 0.02 2 390 . 42 GLN HE22 H 7.21 0.02 2 391 . 42 GLN C C 174.4 0.2 1 392 . 43 VAL N N 126.9 0.2 1 393 . 43 VAL H H 9.04 0.02 1 394 . 43 VAL CA C 61.9 0.2 1 395 . 43 VAL HA H 4.10 0.02 1 396 . 43 VAL CB C 30.9 0.2 1 397 . 43 VAL HB H 1.74 0.02 1 398 . 43 VAL HG1 H 0.66 0.02 2 399 . 43 VAL HG2 H 0.84 0.02 2 400 . 43 VAL CG1 C 18.6 0.2 1 401 . 43 VAL CG2 C 20.2 0.2 1 402 . 43 VAL C C 174.6 0.2 1 403 . 44 HIS N N 111.6 0.2 1 404 . 44 HIS H H 7.02 0.02 1 405 . 44 HIS CA C 53.5 0.2 1 406 . 44 HIS HA H 4.87 0.02 1 407 . 44 HIS CB C 28.0 0.2 1 408 . 44 HIS HB2 H 3.18 0.02 2 409 . 44 HIS HB3 H 3.59 0.02 2 410 . 44 HIS C C 171.8 0.2 1 411 . 45 GLU N N 121.6 0.2 1 412 . 45 GLU H H 9.18 0.02 1 413 . 45 GLU CA C 55.6 0.2 1 414 . 45 GLU HA H 4.31 0.02 1 415 . 45 GLU CB C 29.4 0.2 1 416 . 45 GLU HB2 H 1.99 0.02 2 417 . 45 GLU HB3 H 2.12 0.02 2 418 . 45 GLU CG C 35.4 0.2 1 419 . 45 GLU HG2 H 2.12 0.02 2 420 . 45 GLU HG3 H 2.33 0.02 2 421 . 45 GLU C C 176.8 0.2 1 422 . 46 GLY N N 116.5 0.2 1 423 . 46 GLY H H 8.38 0.02 1 424 . 46 GLY CA C 43.1 0.2 1 425 . 46 GLY HA2 H 3.52 0.02 2 426 . 46 GLY HA3 H 4.38 0.02 2 427 . 47 PRO CD C 47.3 0.2 1 428 . 47 PRO CA C 60.7 0.2 1 429 . 47 PRO HA H 4.14 0.02 1 430 . 47 PRO CB C 30.7 0.2 1 431 . 47 PRO HB2 H 1.89 0.02 1 432 . 47 PRO HB3 H 1.89 0.02 1 433 . 47 PRO CG C 25.7 0.2 1 434 . 47 PRO HG2 H 1.69 0.02 2 435 . 47 PRO HG3 H 1.80 0.02 2 436 . 47 PRO HD2 H 3.17 0.02 2 437 . 47 PRO HD3 H 3.45 0.02 2 438 . 47 PRO C C 174.5 0.2 1 439 . 48 CYS N N 123.7 0.2 1 440 . 48 CYS H H 8.21 0.02 1 441 . 48 CYS CA C 54.0 0.2 1 442 . 48 CYS HA H 3.82 0.02 1 443 . 48 CYS CB C 28.4 0.2 1 444 . 48 CYS HB2 H 2.10 0.02 2 445 . 48 CYS HB3 H 2.08 0.02 2 446 . 48 CYS C C 176.3 0.2 1 447 . 49 ASP N N 120.0 0.2 1 448 . 49 ASP H H 8.21 0.02 1 449 . 49 ASP CA C 52.8 0.2 1 450 . 49 ASP HA H 4.43 0.02 1 451 . 49 ASP CB C 36.4 0.2 1 452 . 49 ASP HB2 H 2.37 0.02 2 453 . 49 ASP HB3 H 2.86 0.02 2 454 . 57 ASP CA C 53.1 0.2 1 455 . 57 ASP HA H 4.29 0.02 1 456 . 57 ASP CB C 36.5 0.2 1 457 . 57 ASP HB2 H 2.53 0.02 2 458 . 57 ASP HB3 H 2.44 0.02 2 459 . 57 ASP C C 173.4 0.2 1 460 . 58 THR N N 120.7 0.2 1 461 . 58 THR H H 8.16 0.02 1 462 . 58 THR CA C 60.5 0.2 1 463 . 58 THR HA H 4.01 0.02 1 464 . 58 THR CB C 67.8 0.2 1 465 . 58 THR HB H 4.10 0.02 1 466 . 58 THR HG2 H 1.05 0.02 1 467 . 58 THR CG2 C 20.1 0.2 1 468 . 58 THR C C 174.9 0.2 1 469 . 59 CYS N N 115.9 0.2 1 470 . 59 CYS H H 8.02 0.02 1 471 . 59 CYS CA C 52.7 0.2 1 472 . 59 CYS HA H 4.32 0.02 1 473 . 59 CYS CB C 39.4 0.2 1 474 . 59 CYS HB2 H 2.75 0.02 2 475 . 59 CYS HB3 H 2.45 0.02 2 476 . 59 CYS C C 174.3 0.2 1 477 . 60 GLN N N 123.1 0.2 1 478 . 60 GLN H H 8.28 0.02 1 479 . 60 GLN CA C 53.6 0.2 1 480 . 60 GLN HA H 4.14 0.02 1 481 . 60 GLN CB C 27.8 0.2 1 482 . 60 GLN HB2 H 1.87 0.02 2 483 . 60 GLN HB3 H 1.76 0.02 2 484 . 60 GLN CG C 31.9 0.2 1 485 . 60 GLN HG2 H 2.10 0.02 1 486 . 60 GLN HG3 H 2.10 0.02 1 487 . 60 GLN NE2 N 114.4 0.2 1 488 . 60 GLN HE21 H 6.69 0.02 2 489 . 60 GLN HE22 H 7.41 0.02 2 490 . 60 GLN C C 173.6 0.2 2 491 . 61 CYS N N 120.8 0.2 1 492 . 61 CYS H H 7.88 0.02 1 493 . 61 CYS CA C 51.2 0.2 1 494 . 61 CYS HA H 4.75 0.02 1 495 . 61 CYS CB C 38.7 0.2 1 496 . 61 CYS HB2 H 2.96 0.02 2 497 . 61 CYS HB3 H 1.92 0.02 2 498 . 61 CYS C C 173.8 0.2 1 499 . 62 ASP N N 123.5 0.2 1 500 . 62 ASP H H 8.63 0.02 1 501 . 62 ASP CA C 51.5 0.2 1 502 . 62 ASP HA H 4.61 0.02 1 503 . 62 ASP CB C 39.8 0.2 1 504 . 62 ASP HB2 H 2.58 0.02 2 505 . 62 ASP HB3 H 2.93 0.02 2 506 . 62 ASP C C 174.2 0.2 1 507 . 63 ASP N N 119.4 0.2 1 508 . 63 ASP H H 8.24 0.02 1 509 . 63 ASP CA C 51.8 0.2 1 510 . 63 ASP HA H 4.71 0.02 1 511 . 63 ASP CB C 39.7 0.2 1 512 . 63 ASP HB2 H 2.60 0.02 1 513 . 63 ASP HB3 H 2.60 0.02 1 514 . 63 ASP C C 175.4 0.2 1 515 . 64 THR N N 119.4 0.2 1 516 . 64 THR H H 7.93 0.02 1 517 . 64 THR CA C 62.8 0.2 1 518 . 64 THR HA H 3.71 0.02 1 519 . 64 THR CB C 67.5 0.2 1 520 . 64 THR HB H 3.93 0.02 1 521 . 64 THR HG2 H 1.09 0.02 1 522 . 64 THR CG2 C 20.0 0.2 1 523 . 64 THR C C 172.4 0.2 1 524 . 65 PHE N N 129.0 0.2 1 525 . 65 PHE H H 8.96 0.02 1 526 . 65 PHE CA C 56.1 0.2 1 527 . 65 PHE HA H 4.51 0.02 1 528 . 65 PHE CB C 36.7 0.2 1 529 . 65 PHE HB2 H 2.84 0.02 2 530 . 65 PHE HB3 H 3.10 0.02 2 531 . 65 PHE C C 172.2 0.2 1 532 . 66 GLN N N 131.1 0.2 1 533 . 66 GLN H H 8.42 0.02 1 534 . 66 GLN CA C 52.1 0.2 1 535 . 66 GLN HA H 4.24 0.02 1 536 . 66 GLN CB C 27.4 0.2 1 537 . 66 GLN HB2 H 1.75 0.02 2 538 . 66 GLN HB3 H 1.86 0.02 2 539 . 66 GLN CG C 32.3 0.2 1 540 . 66 GLN HG2 H 2.08 0.02 2 541 . 66 GLN HG3 H 2.18 0.02 2 542 . 66 GLN NE2 N 114.2 0.2 1 543 . 66 GLN HE21 H 6.76 0.02 2 544 . 66 GLN HE22 H 7.58 0.02 2 545 . 67 PRO CD C 47.6 0.2 1 546 . 67 PRO CA C 61.1 0.2 1 547 . 67 PRO HA H 4.32 0.02 1 548 . 67 PRO CB C 31.0 0.2 1 549 . 67 PRO HB2 H 1.09 0.02 2 550 . 67 PRO HB3 H 1.54 0.02 2 551 . 67 PRO CG C 26.0 0.2 1 552 . 67 PRO HG2 H 1.32 0.02 2 553 . 67 PRO HG3 H 1.41 0.02 2 554 . 67 PRO HD2 H 1.44 0.02 2 555 . 67 PRO HD3 H 2.98 0.02 2 556 . 67 PRO C C 175.5 0.2 1 557 . 68 VAL N N 113.6 0.2 1 558 . 68 VAL H H 8.04 0.02 1 559 . 68 VAL CA C 58.1 0.2 1 560 . 68 VAL HA H 4.38 0.02 1 561 . 68 VAL CB C 33.9 0.2 1 562 . 68 VAL HB H 1.78 0.02 1 563 . 68 VAL HG1 H 0.60 0.02 2 564 . 68 VAL HG2 H 0.78 0.02 2 565 . 68 VAL CG1 C 18.9 0.2 1 566 . 68 VAL CG2 C 20.7 0.2 1 567 . 68 VAL C C 170.3 0.2 1 568 . 69 CYS N N 124.7 0.2 1 569 . 69 CYS H H 8.38 0.02 1 570 . 69 CYS CA C 52.2 0.2 1 571 . 69 CYS HA H 4.98 0.02 1 572 . 69 CYS CB C 37.6 0.2 1 573 . 69 CYS HB2 H 1.18 0.02 2 574 . 69 CYS HB3 H 2.26 0.02 2 575 . 69 CYS C C 174.3 0.2 1 576 . 70 GLY N N 117.9 0.2 1 577 . 70 GLY H H 9.39 0.02 1 578 . 70 GLY CA C 43.6 0.2 1 579 . 70 GLY HA2 H 4.01 0.02 2 580 . 70 GLY HA3 H 4.41 0.02 2 581 . 70 GLY C C 172.8 0.2 1 582 . 71 ASP N N 122.4 0.2 1 583 . 71 ASP H H 9.10 0.02 1 584 . 71 ASP CA C 53.2 0.2 1 585 . 71 ASP HA H 4.13 0.02 1 586 . 71 ASP CB C 36.4 0.2 1 587 . 71 ASP HB2 H 2.29 0.02 2 588 . 71 ASP HB3 H 2.96 0.02 2 589 . 71 ASP C C 173.3 0.2 1 590 . 72 ASP N N 120.8 0.2 1 591 . 72 ASP H H 8.15 0.02 1 592 . 72 ASP CA C 51.3 0.2 1 593 . 72 ASP HA H 4.27 0.02 1 594 . 72 ASP CB C 38.2 0.2 1 595 . 72 ASP HB2 H 2.32 0.02 2 596 . 72 ASP HB3 H 2.81 0.02 2 597 . 72 ASP C C 174.2 0.2 1 598 . 73 GLU N N 114.8 0.2 1 599 . 73 GLU H H 8.26 0.02 1 600 . 73 GLU CA C 56.1 0.2 1 601 . 73 GLU HA H 3.79 0.02 1 602 . 73 GLU CB C 24.8 0.2 1 603 . 73 GLU HB2 H 2.09 0.02 2 604 . 73 GLU HB3 H 2.16 0.02 2 605 . 73 GLU CG C 34.9 0.2 1 606 . 73 GLU HG2 H 2.09 0.02 1 607 . 73 GLU HG3 H 2.09 0.02 1 608 . 73 GLU C C 173.5 0.2 1 609 . 74 ILE N N 123.7 0.2 1 610 . 74 ILE H H 7.72 0.02 1 611 . 74 ILE CA C 58.1 0.2 1 612 . 74 ILE HA H 3.83 0.02 1 613 . 74 ILE CB C 36.1 0.2 1 614 . 74 ILE HB H 1.82 0.02 1 615 . 74 ILE HG2 H 0.58 0.02 1 616 . 74 ILE CG2 C 10.0 0.2 1 617 . 74 ILE CG1 C 26.0 0.2 1 618 . 74 ILE HG12 H 1.12 0.02 1 619 . 74 ILE HG13 H 1.12 0.02 1 620 . 74 ILE HD1 H -0.16 0.02 1 621 . 74 ILE CD1 C 14.0 0.2 1 622 . 74 ILE C C 173.2 0.2 1 623 . 75 THR N N 124.9 0.2 1 624 . 75 THR H H 7.98 0.02 1 625 . 75 THR CA C 60.7 0.2 1 626 . 75 THR HA H 4.54 0.02 1 627 . 75 THR CB C 67.6 0.2 1 628 . 75 THR HB H 3.83 0.02 1 629 . 75 THR HG2 H 0.98 0.02 1 630 . 75 THR CG2 C 21.8 0.2 1 631 . 75 THR C C 172.8 0.2 1 632 . 76 TYR N N 130.9 0.2 1 633 . 76 TYR H H 9.31 0.02 1 634 . 76 TYR CA C 56.1 0.2 1 635 . 76 TYR HA H 4.32 0.02 1 636 . 76 TYR CB C 39.7 0.2 1 637 . 76 TYR HB2 H 2.58 0.02 2 638 . 76 TYR HB3 H 2.63 0.02 2 639 . 76 TYR C C 176.9 0.2 1 640 . 77 ARG N N 117.3 0.2 1 641 . 77 ARG H H 8.57 0.02 1 642 . 77 ARG CA C 57.7 0.2 1 643 . 77 ARG HA H 3.57 0.02 1 644 . 77 ARG CB C 28.9 0.2 1 645 . 77 ARG HB2 H 1.44 0.02 2 646 . 77 ARG HB3 H 0.87 0.02 2 647 . 77 ARG CG C 25.8 0.2 1 648 . 77 ARG HG2 H 1.42 0.02 2 649 . 77 ARG HG3 H 1.54 0.02 2 650 . 77 ARG CD C 41.6 0.2 1 651 . 77 ARG HD2 H 2.79 0.02 2 652 . 77 ARG HD3 H 2.95 0.02 2 653 . 77 ARG C C 172.9 0.2 1 654 . 78 ASN N N 103.7 0.2 1 655 . 78 ASN H H 7.09 0.02 1 656 . 78 ASN CA C 49.9 0.2 1 657 . 78 ASN HA H 4.74 0.02 1 658 . 78 ASN CB C 38.1 0.2 1 659 . 78 ASN HB2 H 2.91 0.02 2 660 . 78 ASN HB3 H 3.31 0.02 2 661 . 78 ASN C C 174.4 0.2 1 662 . 79 LEU N N 121.6 0.2 1 663 . 79 LEU H H 8.87 0.02 1 664 . 79 LEU CA C 56.3 0.2 1 665 . 79 LEU HA H 3.82 0.02 1 666 . 79 LEU CB C 40.1 0.2 1 667 . 79 LEU HB2 H 1.41 0.02 2 668 . 79 LEU HB3 H 1.62 0.02 2 669 . 79 LEU CG C 24.9 0.2 1 670 . 79 LEU HG H 1.46 0.02 1 671 . 79 LEU HD1 H 0.75 0.02 2 672 . 79 LEU HD2 H 0.81 0.02 2 673 . 79 LEU CD1 C 23.8 0.2 1 674 . 79 LEU CD2 C 21.9 0.2 1 675 . 79 LEU C C 175.2 0.2 1 676 . 80 CYS N N 121.0 0.2 1 677 . 80 CYS H H 8.30 0.02 1 678 . 80 CYS CA C 58.7 0.2 1 679 . 80 CYS HA H 4.18 0.02 1 680 . 80 CYS CB C 34.0 0.2 1 681 . 80 CYS HB2 H 2.80 0.02 2 682 . 80 CYS HB3 H 3.30 0.02 2 683 . 80 CYS C C 176.0 0.2 1 684 . 81 HIS N N 120.2 0.2 1 685 . 81 HIS H H 8.07 0.02 1 686 . 81 HIS CA C 59.1 0.2 1 687 . 81 HIS HA H 3.94 0.02 1 688 . 81 HIS CB C 28.7 0.2 1 689 . 81 HIS HB2 H 3.34 0.02 2 690 . 81 HIS HB3 H 3.22 0.02 2 691 . 81 HIS C C 176.6 0.2 1 692 . 82 LEU N N 126.3 0.2 1 693 . 82 LEU H H 7.20 0.02 1 694 . 82 LEU CA C 58.0 0.2 1 695 . 82 LEU HA H 2.54 0.02 1 696 . 82 LEU CB C 38.9 0.2 1 697 . 82 LEU HB2 H 0.84 0.02 2 698 . 82 LEU HB3 H 1.45 0.02 2 699 . 82 LEU CG C 25.4 0.2 1 700 . 82 LEU HG H 0.81 0.02 1 701 . 82 LEU HD1 H 0.34 0.02 2 702 . 82 LEU HD2 H 0.46 0.02 2 703 . 82 LEU CD1 C 23.0 0.2 1 704 . 82 LEU CD2 C 26.1 0.2 1 705 . 82 LEU C C 175.6 0.2 1 706 . 83 GLU N N 120.4 0.2 1 707 . 83 GLU H H 8.39 0.02 1 708 . 83 GLU CA C 57.4 0.2 1 709 . 83 GLU HA H 3.63 0.02 1 710 . 83 GLU CB C 27.3 0.2 1 711 . 83 GLU HB2 H 1.81 0.02 2 712 . 83 GLU HB3 H 2.05 0.02 2 713 . 83 GLU CG C 35.2 0.2 1 714 . 83 GLU HG2 H 1.95 0.02 2 715 . 83 GLU HG3 H 2.30 0.02 2 716 . 83 GLU C C 177.5 0.2 1 717 . 84 CYS N N 118.5 0.2 1 718 . 84 CYS H H 8.29 0.02 1 719 . 84 CYS CA C 55.6 0.2 1 720 . 84 CYS HA H 4.32 0.02 1 721 . 84 CYS CB C 38.5 0.2 1 722 . 84 CYS HB2 H 2.99 0.02 2 723 . 84 CYS HB3 H 3.05 0.02 2 724 . 84 CYS C C 176.8 0.2 1 725 . 85 ALA N N 126.3 0.2 1 726 . 85 ALA H H 7.68 0.02 1 727 . 85 ALA CA C 53.1 0.2 1 728 . 85 ALA HA H 4.11 0.02 1 729 . 85 ALA HB H 1.39 0.02 1 730 . 85 ALA CB C 17.2 0.2 1 731 . 85 ALA C C 178.7 0.2 1 732 . 86 THR N N 115.0 0.2 1 733 . 86 THR H H 7.69 0.02 1 734 . 86 THR CA C 63.7 0.2 1 735 . 86 THR HA H 4.19 0.02 1 736 . 86 THR CB C 67.1 0.2 1 737 . 86 THR HB H 3.78 0.02 1 738 . 86 THR HG2 H 0.78 0.02 1 739 . 86 THR CG2 C 31.0 0.2 1 740 . 86 THR C C 173.2 0.2 1 741 . 87 PHE N N 117.5 0.2 1 742 . 87 PHE H H 6.82 0.02 1 743 . 87 PHE CA C 55.5 0.2 1 744 . 87 PHE HA H 4.80 0.02 1 745 . 87 PHE CB C 38.9 0.2 1 746 . 87 PHE HB2 H 2.85 0.02 2 747 . 87 PHE HB3 H 3.20 0.02 2 748 . 87 PHE C C 174.0 0.2 1 749 . 88 THR N N 111.0 0.2 1 750 . 88 THR H H 7.60 0.02 1 751 . 88 THR CA C 58.5 0.2 1 752 . 88 THR HA H 4.41 0.02 1 753 . 88 THR CB C 69.2 0.2 1 754 . 88 THR HB H 4.09 0.02 1 755 . 88 THR HG2 H 0.97 0.02 1 756 . 88 THR CG2 C 20.4 0.2 1 757 . 88 THR C C 173.7 0.2 1 758 . 89 THR N N 115.0 0.2 1 759 . 89 THR H H 8.81 0.02 1 760 . 89 THR CA C 62.1 0.2 1 761 . 89 THR HA H 3.99 0.02 1 762 . 89 THR CB C 67.9 0.2 1 763 . 89 THR HB H 4.28 0.02 1 764 . 89 THR HG2 H 1.21 0.02 1 765 . 89 THR CG2 C 20.8 0.2 1 766 . 89 THR C C 174.0 0.2 1 767 . 90 SER N N 118.6 0.2 1 768 . 90 SER H H 8.47 0.02 1 769 . 90 SER CA C 52.1 0.2 1 770 . 90 SER HA H 4.57 0.02 1 771 . 90 SER CB C 60.9 0.2 1 772 . 90 SER HB2 H 3.30 0.02 2 773 . 90 SER HB3 H 3.78 0.02 2 774 . 91 PRO CD C 47.7 0.2 1 775 . 91 PRO CA C 61.7 0.2 1 776 . 91 PRO HA H 4.22 0.02 1 777 . 91 PRO CB C 29.5 0.2 1 778 . 91 PRO HB2 H 1.74 0.02 2 779 . 91 PRO HB3 H 2.07 0.02 2 780 . 91 PRO CG C 26.0 0.2 1 781 . 91 PRO HG2 H 1.65 0.02 2 782 . 91 PRO HG3 H 1.96 0.02 2 783 . 91 PRO HD2 H 3.32 0.02 2 784 . 91 PRO HD3 H 3.39 0.02 2 785 . 91 PRO C C 177.7 0.2 1 786 . 92 GLY N N 114.6 0.2 1 787 . 92 GLY H H 8.72 0.02 1 788 . 92 GLY CA C 43.8 0.2 1 789 . 92 GLY HA2 H 3.50 0.02 2 790 . 92 GLY HA3 H 3.99 0.02 2 791 . 92 GLY C C 173.0 0.2 1 792 . 93 VAL N N 124.3 0.2 1 793 . 93 VAL H H 7.87 0.02 1 794 . 93 VAL CA C 60.8 0.2 1 795 . 93 VAL HA H 4.03 0.02 1 796 . 93 VAL CB C 29.5 0.2 1 797 . 93 VAL HB H 2.11 0.02 1 798 . 93 VAL HG1 H 0.66 0.02 2 799 . 93 VAL HG2 H 1.03 0.02 2 800 . 93 VAL CG1 C 18.2 0.2 1 801 . 93 VAL CG2 C 21.6 0.2 1 802 . 93 VAL C C 171.5 0.2 1 803 . 94 GLU N N 126.9 0.2 1 804 . 94 GLU H H 7.95 0.02 1 805 . 94 GLU CA C 52.0 0.2 1 806 . 94 GLU HA H 4.40 0.02 1 807 . 94 GLU CB C 31.7 0.2 1 808 . 94 GLU HB2 H 1.59 0.02 2 809 . 94 GLU HB3 H 1.81 0.02 2 810 . 94 GLU CG C 34.3 0.2 1 811 . 94 GLU HG2 H 2.06 0.02 2 812 . 94 GLU HG3 H 2.12 0.02 2 813 . 94 GLU C C 173.7 0.2 1 814 . 95 VAL N N 122.4 0.2 1 815 . 95 VAL H H 8.65 0.02 1 816 . 95 VAL CA C 63.2 0.2 1 817 . 95 VAL HA H 3.24 0.02 1 818 . 95 VAL CB C 30.8 0.2 1 819 . 95 VAL HB H 1.77 0.02 1 820 . 95 VAL HG1 H 0.53 0.02 2 821 . 95 VAL HG2 H 0.77 0.02 2 822 . 95 VAL CG1 C 18.6 0.2 1 823 . 95 VAL CG2 C 21.6 0.2 1 824 . 95 VAL C C 180.0 0.2 1 825 . 96 LYS N N 132.7 0.2 1 826 . 96 LYS H H 9.53 0.02 1 827 . 96 LYS CA C 55.9 0.2 1 828 . 96 LYS HA H 4.30 0.02 1 829 . 96 LYS CB C 32.5 0.2 1 830 . 96 LYS HB2 H 1.05 0.02 2 831 . 96 LYS HB3 H 1.37 0.02 2 832 . 96 LYS CG C 23.1 0.2 1 833 . 96 LYS HG2 H 1.35 0.02 1 834 . 96 LYS HG3 H 1.35 0.02 1 835 . 96 LYS CD C 28.1 0.2 1 836 . 96 LYS HD2 H 1.54 0.02 2 837 . 96 LYS HD3 H 1.66 0.02 2 838 . 96 LYS CE C 40.3 0.2 1 839 . 96 LYS HE2 H 2.89 0.02 2 840 . 96 LYS HE3 H 2.94 0.02 2 841 . 96 LYS C C 175.0 0.2 1 842 . 97 HIS N N 111.8 0.2 1 843 . 97 HIS H H 7.36 0.02 1 844 . 97 HIS CA C 53.0 0.2 1 845 . 97 HIS HA H 4.58 0.02 1 846 . 97 HIS CB C 28.4 0.2 1 847 . 97 HIS HB2 H 3.06 0.02 2 848 . 97 HIS HB3 H 3.43 0.02 2 849 . 97 HIS C C 171.3 0.2 1 850 . 98 GLU N N 121.2 0.2 1 851 . 98 GLU H H 8.97 0.02 1 852 . 98 GLU CA C 55.9 0.2 1 853 . 98 GLU HA H 4.17 0.02 1 854 . 98 GLU CB C 28.7 0.2 1 855 . 98 GLU HB2 H 1.93 0.02 2 856 . 98 GLU HB3 H 2.05 0.02 2 857 . 98 GLU CG C 34.8 0.2 1 858 . 98 GLU HG2 H 2.18 0.02 2 859 . 98 GLU HG3 H 2.24 0.02 2 860 . 98 GLU C C 176.3 0.2 1 861 . 99 GLY N N 115.7 0.2 1 862 . 99 GLY H H 8.19 0.02 1 863 . 99 GLY CA C 42.6 0.2 1 864 . 99 GLY HA2 H 3.36 0.02 2 865 . 99 GLY HA3 H 4.37 0.02 2 866 . 99 GLY C C 168.8 0.2 1 867 . 100 GLU N N 113.8 0.2 1 868 . 100 GLU H H 8.07 0.02 1 869 . 100 GLU CA C 54.3 0.2 1 870 . 100 GLU HA H 3.84 0.02 1 871 . 100 GLU CB C 28.6 0.2 1 872 . 100 GLU HB2 H 1.72 0.02 2 873 . 100 GLU HB3 H 1.86 0.02 2 874 . 100 GLU CG C 34.5 0.2 1 875 . 100 GLU HG2 H 2.09 0.02 1 876 . 100 GLU HG3 H 2.09 0.02 1 877 . 100 GLU C C 176.3 0.2 1 878 . 101 CYS N N 120.0 0.2 1 879 . 101 CYS H H 8.19 0.02 1 880 . 101 CYS CA C 52.6 0.2 1 881 . 101 CYS HA H 4.47 0.02 1 882 . 101 CYS CB C 36.3 0.2 1 883 . 101 CYS HB2 H 2.37 0.02 2 884 . 101 CYS HB3 H 2.86 0.02 2 885 . 101 CYS C C 173.6 0.2 1 886 . 102 HIS N N 121.0 0.2 1 887 . 102 HIS H H 9.11 0.02 1 888 . 102 HIS CA C 51.8 0.2 1 889 . 102 HIS HA H 4.85 0.02 1 890 . 102 HIS CB C 27.4 0.2 1 891 . 102 HIS HB2 H 3.01 0.02 1 892 . 102 HIS HB3 H 3.01 0.02 1 893 . 103 PRO CD C 48.7 0.2 1 894 . 103 PRO CA C 61.5 0.2 1 895 . 103 PRO HA H 4.28 0.02 1 896 . 103 PRO CB C 30.3 0.2 1 897 . 103 PRO HB2 H 1.81 0.02 2 898 . 103 PRO HB3 H 2.15 0.02 2 899 . 103 PRO CG C 25.4 0.2 1 900 . 103 PRO HG2 H 1.86 0.02 1 901 . 103 PRO HG3 H 1.86 0.02 1 902 . 103 PRO HD2 H 3.50 0.02 1 903 . 103 PRO HD3 H 3.50 0.02 1 904 . 103 PRO C C 175.4 0.2 1 905 . 104 GLU N N 123.1 0.2 1 906 . 104 GLU H H 8.81 0.02 1 907 . 104 GLU CA C 55.0 0.2 1 908 . 104 GLU HA H 4.18 0.02 1 909 . 104 GLU CB C 28.3 0.2 1 910 . 104 GLU HB2 H 1.84 0.02 2 911 . 104 GLU HB3 H 1.92 0.02 2 912 . 104 GLU CG C 34.3 0.2 1 913 . 104 GLU HG2 H 2.10 0.02 2 914 . 104 GLU HG3 H 2.19 0.02 2 915 . 104 GLU C C 175.0 0.2 1 916 . 105 THR N N 118.3 0.2 1 917 . 105 THR H H 8.16 0.02 1 918 . 105 THR CA C 60.3 0.2 1 919 . 105 THR HA H 4.15 0.02 1 920 . 105 THR CB C 67.9 0.2 1 921 . 105 THR HB H 4.01 0.02 1 922 . 105 THR HG2 H 1.03 0.02 1 923 . 105 THR CG2 C 19.8 0.2 1 924 . 105 THR C C 172.5 0.2 1 925 . 106 LYS N N 126.9 0.2 1 926 . 106 LYS H H 8.30 0.02 1 927 . 106 LYS CA C 54.4 0.2 1 928 . 106 LYS HA H 4.24 0.02 1 929 . 106 LYS CB C 31.4 0.2 1 930 . 106 LYS HB2 H 1.62 0.02 2 931 . 106 LYS HB3 H 1.69 0.02 2 932 . 106 LYS CG C 22.8 0.2 1 933 . 106 LYS HG2 H 1.25 0.02 2 934 . 106 LYS HG3 H 1.28 0.02 2 935 . 106 LYS CD C 27.2 0.2 1 936 . 106 LYS HD2 H 1.53 0.02 1 937 . 106 LYS HD3 H 1.53 0.02 1 938 . 106 LYS CE C 40.3 0.2 1 939 . 106 LYS HE2 H 2.85 0.02 1 940 . 106 LYS HE3 H 2.85 0.02 1 941 . 106 LYS C C 174.5 0.2 1 942 . 107 VAL N N 123.9 0.2 1 943 . 107 VAL H H 8.22 0.02 1 944 . 107 VAL CA C 60.5 0.2 1 945 . 107 VAL HA H 3.98 0.02 1 946 . 107 VAL CB C 31.1 0.2 1 947 . 107 VAL HB H 1.92 0.02 1 948 . 107 VAL HG1 H 0.78 0.02 2 949 . 107 VAL HG2 H 0.79 0.02 2 950 . 107 VAL CG1 C 18.4 0.2 1 951 . 107 VAL CG2 C 19.4 0.2 1 952 . 107 VAL C C 173.4 0.2 1 953 . 108 ASN N N 129.0 0.2 1 954 . 108 ASN H H 7.98 0.02 1 955 . 108 ASN CA C 52.9 0.2 1 956 . 108 ASN HA H 4.31 0.02 1 957 . 108 ASN CB C 38.6 0.2 1 958 . 108 ASN HB2 H 2.53 0.02 2 959 . 108 ASN HB3 H 2.62 0.02 2 960 . 108 ASN ND2 N 115.0 0.2 1 961 . 108 ASN HD21 H 6.95 0.02 2 962 . 108 ASN HD22 H 7.63 0.02 2 stop_ save_