data_7184 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of CSPsg4 ; _BMRB_accession_number 7184 _BMRB_flat_file_name bmr7184.str _Entry_type original _Submission_date 2006-06-21 _Accession_date 2006-07-14 _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 Tomaselli S. . . 2 Crescenzi O. . . 3 Sanfelice D. . . 4 Ab E. . . 5 Tancredi T. . . 6 Picone D. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 604 "13C chemical shifts" 438 "15N chemical shifts" 118 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-10-11 original author 'original release' 2006-10-17 update author 'chemical shift data updated' stop_ _Original_release_date 2006-07-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of a chemosensory protein from the desert locust Schistocerca gregaria ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16939212 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tomaselli S. . . 2 Crescenzi O. . . 3 Sanfelice D. . . 4 Ab E. . . 5 Wechselberger R. . . 6 Angeli S. . . 7 Scaloni A. . . 8 Boelens R. . . 9 Tancredi T. . . 10 Pelosi P. . . 11 Picone D. . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 45 _Journal_issue 35 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10606 _Page_last 10613 _Year 2006 _Details . loop_ _Keyword alpha-coil stop_ save_ ################################## # Molecular system description # ################################## save_system _Saveframe_category molecular_system _Mol_system_name 'chemosensory protein CSP-sg4' _Abbreviation_common 'chemosensory protein CSP-sg4' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'chemosensory protein CSP-sg4' $CSP-sg4 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CSP-sg4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'chemosensory protein CSP-sg4' _Abbreviation_common 'chemosensory protein CSP-sg4' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; EEKYTTKYDNVNLDEILAND RLLNKYVQCLLEDDESNCTA DGKELKSVIPDALSNECAKC NEKQKEGTKKVLKHLINHKP DVWAQLKAKYDPDGTYSKKY EDREKELHQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLU 2 2 GLU 3 3 LYS 4 4 TYR 5 5 THR 6 6 THR 7 7 LYS 8 8 TYR 9 9 ASP 10 10 ASN 11 11 VAL 12 12 ASN 13 13 LEU 14 14 ASP 15 15 GLU 16 16 ILE 17 17 LEU 18 18 ALA 19 19 ASN 20 20 ASP 21 21 ARG 22 22 LEU 23 23 LEU 24 24 ASN 25 25 LYS 26 26 TYR 27 27 VAL 28 28 GLN 29 29 CYS 30 30 LEU 31 31 LEU 32 32 GLU 33 33 ASP 34 34 ASP 35 35 GLU 36 36 SER 37 37 ASN 38 38 CYS 39 39 THR 40 40 ALA 41 41 ASP 42 42 GLY 43 43 LYS 44 44 GLU 45 45 LEU 46 46 LYS 47 47 SER 48 48 VAL 49 49 ILE 50 50 PRO 51 51 ASP 52 52 ALA 53 53 LEU 54 54 SER 55 55 ASN 56 56 GLU 57 57 CYS 58 58 ALA 59 59 LYS 60 60 CYS 61 61 ASN 62 62 GLU 63 63 LYS 64 64 GLN 65 65 LYS 66 66 GLU 67 67 GLY 68 68 THR 69 69 LYS 70 70 LYS 71 71 VAL 72 72 LEU 73 73 LYS 74 74 HIS 75 75 LEU 76 76 ILE 77 77 ASN 78 78 HIS 79 79 LYS 80 80 PRO 81 81 ASP 82 82 VAL 83 83 TRP 84 84 ALA 85 85 GLN 86 86 LEU 87 87 LYS 88 88 ALA 89 89 LYS 90 90 TYR 91 91 ASP 92 92 PRO 93 93 ASP 94 94 GLY 95 95 THR 96 96 TYR 97 97 SER 98 98 LYS 99 99 LYS 100 100 TYR 101 101 GLU 102 102 ASP 103 103 ARG 104 104 GLU 105 105 LYS 106 106 GLU 107 107 LEU 108 108 HIS 109 109 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CSP-sg4 'desert locust' 7010 Eukaryota Metazoa Schistocerca gregaria 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 $CSP-sg4 '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 $CSP-sg4 1.2 mM '[U-13C; U-15N]' 'phosphate buffer' 50 mM . D2O 5 % . H2O 95 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version linux loop_ _Task processing stop_ _Details 'Delaglio et al.' save_ save_nmrview _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Task 'data analysis' stop_ _Details 'Johnson et al.' save_ save_cyana _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Task 'structure solution' stop_ _Details . save_ save_amber _Saveframe_category software _Name AMBER _Version 99 loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 750 _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_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.8 . pH pressure 1 . atm temperature 300 . 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 H2O C 13 protons ppm . internal indirect . . . 0.101329118 H2O H 1 protons ppm 4.81616 internal direct . . . 1.0 H2O N 15 protons ppm . internal 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_chemical_shift_set_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 $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'chemosensory protein CSP-sg4' _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 GLU HA H 4.366 . 1 2 . 1 GLU N N 115.217 . 1 3 . 2 GLU H H 8.645 . 1 4 . 2 GLU HA H 4.274 . 1 5 . 2 GLU HB2 H 1.940 . 2 6 . 2 GLU HB3 H 2.000 . 2 7 . 2 GLU HG2 H 2.320 . 2 8 . 2 GLU HG3 H 2.240 . 2 9 . 2 GLU C C 174.510 . 1 10 . 2 GLU CA C 54.000 . 1 11 . 2 GLU CB C 27.700 . 1 12 . 2 GLU CG C 33.600 . 1 13 . 2 GLU N N 124.119 . 1 14 . 3 LYS H H 8.369 . 1 15 . 3 LYS HA H 4.300 . 1 16 . 3 LYS HB2 H 1.725 . 2 17 . 3 LYS HG2 H 1.660 . 2 18 . 3 LYS HD2 H 1.320 . 2 19 . 3 LYS HE2 H 2.980 . 2 20 . 3 LYS CA C 53.800 . 1 21 . 3 LYS CB C 30.500 . 1 22 . 3 LYS CG C 26.470 . 1 23 . 3 LYS CD C 22.08 . 1 24 . 3 LYS CE C 39.420 . 1 25 . 3 LYS N N 122.925 . 1 26 . 4 TYR H H 8.283 . 1 27 . 4 TYR HA H 4.657 . 1 28 . 4 TYR HB2 H 3.000 . 2 29 . 4 TYR HB3 H 3.120 . 2 30 . 4 TYR HD1 H 7.130 . 3 31 . 4 TYR HE1 H 6.845 . 3 32 . 4 TYR CA C 55.100 . 1 33 . 4 TYR CB C 36.200 . 1 34 . 4 TYR N N 122.131 . 1 35 . 5 THR H H 8.000 . 1 36 . 5 THR HA H 4.390 . 1 37 . 5 THR HB H 4.116 . 1 38 . 5 THR HG2 H 1.170 . 1 39 . 5 THR C C 171.950 . 1 40 . 5 THR N N 117.868 . 1 41 . 6 THR H H 8.375 . 1 42 . 6 THR HA H 4.230 . 1 43 . 6 THR HB H 4.080 . 1 44 . 6 THR HG2 H 1.160 . 1 45 . 6 THR C C 177.170 . 1 46 . 6 THR CA C 60.170 . 1 47 . 6 THR CB C 66.500 . 1 48 . 6 THR CG2 C 20.100 . 1 49 . 6 THR N N 120.300 . 1 50 . 7 LYS H H 8.357 . 1 51 . 7 LYS HA H 4.700 . 1 52 . 7 LYS HB2 H 1.373 . 2 53 . 7 LYS HB3 H 1.654 . 2 54 . 7 LYS HG2 H 1.123 . 2 55 . 7 LYS HG3 H 1.390 . 2 56 . 7 LYS HD2 H 1.459 . 2 57 . 7 LYS HD3 H 1.561 . 2 58 . 7 LYS HE2 H 2.920 . 2 59 . 7 LYS C C 175.470 . 1 60 . 7 LYS CA C 52.998 . 1 61 . 7 LYS CB C 32.400 . 1 62 . 7 LYS CG C 22.50 . 1 63 . 7 LYS CD C 26.900 . 1 64 . 7 LYS CE C 39.600 . 1 65 . 7 LYS N N 125.744 . 1 66 . 8 TYR H H 8.660 . 1 67 . 8 TYR HA H 4.840 . 1 68 . 8 TYR HB2 H 2.730 . 2 69 . 8 TYR HB3 H 2.810 . 2 70 . 8 TYR HD1 H 6.630 . 3 71 . 8 TYR HE1 H 6.830 . 3 72 . 8 TYR CA C 54.400 . 1 73 . 8 TYR CB C 36.700 . 1 74 . 8 TYR N N 122.200 . 1 75 . 10 ASN H H 8.673 . 1 76 . 10 ASN HA H 4.288 . 1 77 . 10 ASN HB2 H 2.935 . 2 78 . 10 ASN HB3 H 3.141 . 2 79 . 10 ASN HD21 H 6.932 . 2 80 . 10 ASN HD22 H 7.594 . 2 81 . 10 ASN C C 174.250 . 1 82 . 10 ASN CA C 51.996 . 1 83 . 10 ASN CB C 35.930 . 1 84 . 10 ASN N N 110.440 . 1 85 . 10 ASN ND2 N 113.540 . 1 86 . 11 VAL H H 8.200 . 1 87 . 11 VAL HA H 4.318 . 1 88 . 11 VAL HB H 2.140 . 1 89 . 11 VAL HG1 H 1.072 . 1 90 . 11 VAL HG2 H 0.999 . 1 91 . 11 VAL C C 175.890 . 1 92 . 11 VAL CA C 58.460 . 1 93 . 11 VAL CB C 31.300 . 1 94 . 11 VAL CG1 C 18.40 . 1 95 . 11 VAL CG2 C 19.20 . 1 96 . 11 VAL N N 122.017 . 1 97 . 12 ASN H H 8.795 . 1 98 . 12 ASN HA H 4.601 . 1 99 . 12 ASN HB2 H 2.845 . 2 100 . 12 ASN HB3 H 2.925 . 2 101 . 12 ASN HD21 H 7.780 . 2 102 . 12 ASN HD22 H 7.107 . 2 103 . 12 ASN C C 173.880 . 1 104 . 12 ASN CA C 51.232 . 1 105 . 12 ASN CB C 35.900 . 1 106 . 12 ASN N N 125.203 . 1 107 . 12 ASN ND2 N 113.596 . 1 108 . 13 LEU H H 8.794 . 1 109 . 13 LEU HA H 3.929 . 1 110 . 13 LEU HB2 H 1.367 . 2 111 . 13 LEU HB3 H 1.617 . 2 112 . 13 LEU HG H 1.430 . 1 113 . 13 LEU HD1 H 0.700 . 2 114 . 13 LEU HD2 H 0.518 . 2 115 . 13 LEU C C 173.300 . 1 116 . 13 LEU CA C 55.209 . 1 117 . 13 LEU CB C 39.100 . 1 118 . 13 LEU CG C 23.791 . 1 119 . 13 LEU CD1 C 23.077 . 1 120 . 13 LEU CD2 C 19.80 . 1 121 . 13 LEU N N 126.927 . 1 122 . 14 ASP H H 8.403 . 1 123 . 14 ASP HA H 4.207 . 1 124 . 14 ASP HB2 H 2.580 . 2 125 . 14 ASP HB3 H 2.610 . 2 126 . 14 ASP C C 171.880 . 1 127 . 14 ASP CA C 54.860 . 1 128 . 14 ASP CB C 36.990 . 1 129 . 14 ASP N N 116.561 . 1 130 . 15 GLU H H 7.427 . 1 131 . 15 GLU HA H 4.074 . 1 132 . 15 GLU HB2 H 2.372 . 2 133 . 15 GLU HG2 H 2.238 . 2 134 . 15 GLU HG3 H 2.310 . 2 135 . 15 GLU C C 172.050 . 1 136 . 15 GLU CA C 55.967 . 1 137 . 15 GLU CB C 26.900 . 1 138 . 15 GLU CG C 33.700 . 1 139 . 15 GLU N N 119.957 . 1 140 . 16 ILE H H 7.426 . 1 141 . 16 ILE HA H 3.675 . 1 142 . 16 ILE HB H 1.920 . 1 143 . 16 ILE HG12 H 0.963 . 2 144 . 16 ILE HG13 H 1.730 . 2 145 . 16 ILE HD1 H 0.538 . 1 146 . 16 ILE C C 174.190 . 1 147 . 16 ILE CA C 62.350 . 1 148 . 16 ILE CB C 35.050 . 1 149 . 16 ILE CG1 C 26.300 . 2 150 . 16 ILE CD1 C 14.30 . 1 151 . 16 ILE N N 121.141 . 1 152 . 17 LEU H H 7.649 . 1 153 . 17 LEU HA H 3.590 . 1 154 . 17 LEU HB2 H 1.509 . 2 155 . 17 LEU HG H 1.670 . 1 156 . 17 LEU HD1 H 0.527 . 2 157 . 17 LEU HD2 H 0.697 . 2 158 . 17 LEU C C 173.760 . 1 159 . 17 LEU CA C 53.850 . 1 160 . 17 LEU CB C 37.800 . 1 161 . 17 LEU CG C 23.300 . 1 162 . 17 LEU CD1 C 19.90 . 1 163 . 17 LEU CD2 C 19.38 . 1 164 . 17 LEU N N 113.201 . 1 165 . 18 ALA H H 6.911 . 1 166 . 18 ALA HA H 4.298 . 1 167 . 18 ALA HB H 1.455 . 1 168 . 18 ALA C C 174.160 . 1 169 . 18 ALA CA C 49.140 . 1 170 . 18 ALA CB C 16.90 . 1 171 . 18 ALA N N 116.516 . 1 172 . 19 ASN H H 7.486 . 1 173 . 19 ASN HA H 5.024 . 1 174 . 19 ASN HB2 H 2.815 . 2 175 . 19 ASN HB3 H 3.065 . 2 176 . 19 ASN HD21 H 7.011 . 2 177 . 19 ASN HD22 H 8.008 . 2 178 . 19 ASN C C 176.590 . 1 179 . 19 ASN CA C 48.870 . 1 180 . 19 ASN CB C 37.500 . 1 181 . 19 ASN N N 118.888 . 1 182 . 19 ASN ND2 N 113.740 . 1 183 . 20 ASP H H 9.045 . 1 184 . 20 ASP HA H 4.429 . 1 185 . 20 ASP HB2 H 2.725 . 2 186 . 20 ASP C C 173.360 . 1 187 . 20 ASP CA C 55.566 . 1 188 . 20 ASP CB C 38.072 . 1 189 . 20 ASP N N 126.730 . 1 190 . 21 ARG H H 8.206 . 1 191 . 21 ARG HA H 4.160 . 1 192 . 21 ARG HB2 H 1.950 . 2 193 . 21 ARG HB3 H 1.980 . 2 194 . 21 ARG HG2 H 1.690 . 2 195 . 21 ARG HG3 H 1.800 . 2 196 . 21 ARG HD2 H 3.310 . 2 197 . 21 ARG C C 171.630 . 1 198 . 21 ARG CA C 56.638 . 1 199 . 21 ARG CB C 27.004 . 1 200 . 21 ARG CG C 24.862 . 1 201 . 21 ARG CD C 40.290 . 1 202 . 21 ARG N N 117.834 . 1 203 . 22 LEU H H 7.650 . 1 204 . 22 LEU HA H 4.386 . 1 205 . 22 LEU HB2 H 1.650 . 2 206 . 22 LEU HB3 H 2.280 . 2 207 . 22 LEU HG H 1.730 . 1 208 . 22 LEU HD1 H 1.056 . 2 209 . 22 LEU HD2 H 0.983 . 2 210 . 22 LEU C C 171.630 . 1 211 . 22 LEU CA C 54.156 . 1 212 . 22 LEU CB C 39.900 . 1 213 . 22 LEU CG C 24.600 . 1 214 . 22 LEU CD1 C 22.30 . 1 215 . 22 LEU CD2 C 20.01 . 2 216 . 22 LEU N N 119.721 . 1 217 . 23 LEU H H 8.817 . 1 218 . 23 LEU HA H 4.040 . 1 219 . 23 LEU HB2 H 1.929 . 2 220 . 23 LEU HB3 H 2.073 . 2 221 . 23 LEU HG H 1.723 . 1 222 . 23 LEU HD1 H 0.898 . 2 223 . 23 LEU HD2 H 1.062 . 2 224 . 23 LEU C C 171.340 . 1 225 . 23 LEU CA C 55.923 . 1 226 . 23 LEU CB C 37.420 . 1 227 . 23 LEU CG C 24.505 . 1 228 . 23 LEU CD1 C 22.00 . 1 229 . 23 LEU CD2 C 20.10 . 1 230 . 23 LEU N N 122.328 . 1 231 . 24 ASN H H 8.649 . 1 232 . 24 ASN HA H 4.497 . 1 233 . 24 ASN HB2 H 2.851 . 2 234 . 24 ASN HB3 H 3.017 . 2 235 . 24 ASN HD21 H 6.893 . 2 236 . 24 ASN HD22 H 7.548 . 2 237 . 24 ASN C C 171.720 . 1 238 . 24 ASN CA C 53.440 . 1 239 . 24 ASN CB C 35.200 . 1 240 . 24 ASN N N 116.291 . 1 241 . 24 ASN ND2 N 111.900 . 1 242 . 25 LYS H H 7.534 . 1 243 . 25 LYS HA H 4.242 . 1 244 . 25 LYS HB2 H 1.930 . 2 245 . 25 LYS HB3 H 1.980 . 2 246 . 25 LYS HG2 H 1.520 . 2 247 . 25 LYS HG3 H 1.590 . 2 248 . 25 LYS HD2 H 1.738 . 2 249 . 25 LYS HE2 H 2.987 . 2 250 . 25 LYS C C 171.630 . 1 251 . 25 LYS CA C 56.280 . 1 252 . 25 LYS CB C 29.146 . 1 253 . 25 LYS CG C 22.01 . 1 254 . 25 LYS CD C 26.647 . 1 255 . 25 LYS CE C 39.143 . 1 256 . 25 LYS N N 119.705 . 1 257 . 26 TYR H H 7.694 . 1 258 . 26 TYR HA H 4.137 . 1 259 . 26 TYR HB2 H 2.798 . 2 260 . 26 TYR HB3 H 3.136 . 2 261 . 26 TYR HD1 H 7.142 . 3 262 . 26 TYR HE1 H 6.642 . 3 263 . 26 TYR C C 172.710 . 1 264 . 26 TYR CA C 59.340 . 1 265 . 26 TYR CB C 34.859 . 1 266 . 26 TYR N N 120.595 . 1 267 . 27 VAL H H 8.557 . 1 268 . 27 VAL HA H 3.437 . 1 269 . 27 VAL HB H 2.300 . 1 270 . 27 VAL HG1 H 1.065 . 1 271 . 27 VAL HG2 H 1.140 . 1 272 . 27 VAL C C 173.910 . 1 273 . 27 VAL CA C 65.000 . 1 274 . 27 VAL CB C 28.789 . 1 275 . 27 VAL CG1 C 20.70 . 1 276 . 27 VAL CG2 C 20.30 . 1 277 . 27 VAL N N 120.386 . 1 278 . 28 GLN H H 8.213 . 1 279 . 28 GLN HA H 3.984 . 1 280 . 28 GLN HB2 H 2.120 . 2 281 . 28 GLN HB3 H 2.170 . 2 282 . 28 GLN HG2 H 2.291 . 2 283 . 28 GLN HG3 H 2.499 . 2 284 . 28 GLN HE21 H 7.782 . 2 285 . 28 GLN HE22 H 6.750 . 2 286 . 28 GLN C C 173.700 . 1 287 . 28 GLN CA C 56.995 . 1 288 . 28 GLN CB C 24.862 . 1 289 . 28 GLN CG C 30.900 . 1 290 . 28 GLN N N 119.250 . 1 291 . 28 GLN NE2 N 111.777 . 1 292 . 29 CYS H H 7.020 . 1 293 . 29 CYS HA H 4.447 . 1 294 . 29 CYS HB2 H 3.340 . 2 295 . 29 CYS HB3 H 3.370 . 2 296 . 29 CYS C C 173.70 . 1 297 . 29 CYS CA C 55.567 . 1 298 . 29 CYS CB C 37.740 . 1 299 . 29 CYS N N 114.501 . 1 300 . 30 LEU H H 7.814 . 1 301 . 30 LEU HA H 4.068 . 1 302 . 30 LEU HB2 H 1.450 . 2 303 . 30 LEU HG H 2.220 . 1 304 . 30 LEU HD1 H 0.789 . 2 305 . 30 LEU HD2 H 0.821 . 2 306 . 30 LEU C C 171.400 . 1 307 . 30 LEU CA C 55.209 . 1 308 . 30 LEU CB C 39.440 . 1 309 . 30 LEU CG C 23.800 . 1 310 . 30 LEU CD1 C 19.80 . 1 311 . 30 LEU CD2 C 21.30 . 1 312 . 30 LEU N N 114.855 . 1 313 . 31 LEU H H 8.339 . 1 314 . 31 LEU HA H 4.284 . 1 315 . 31 LEU HB2 H 1.589 . 2 316 . 31 LEU HB3 H 1.939 . 2 317 . 31 LEU HG H 1.879 . 1 318 . 31 LEU HD1 H 0.900 . 2 319 . 31 LEU HD2 H 0.814 . 2 320 . 31 LEU C C 172.560 . 1 321 . 31 LEU CA C 53.424 . 1 322 . 31 LEU CB C 40.024 . 1 323 . 31 LEU CG C 24.862 . 1 324 . 31 LEU CD1 C 23.077 . 1 325 . 31 LEU CD2 C 19.90 . 1 326 . 31 LEU N N 118.388 . 1 327 . 32 GLU H H 7.842 . 1 328 . 32 GLU HA H 4.324 . 1 329 . 32 GLU HB2 H 2.155 . 2 330 . 32 GLU HB3 H 2.227 . 2 331 . 32 GLU HG2 H 2.388 . 2 332 . 32 GLU HG3 H 2.927 . 2 333 . 32 GLU C C 173.100 . 1 334 . 32 GLU CA C 54.138 . 1 335 . 32 GLU CB C 28.090 . 1 336 . 32 GLU CG C 35.573 . 1 337 . 32 GLU N N 120.483 . 1 338 . 33 ASP H H 8.872 . 1 339 . 33 ASP HA H 4.547 . 1 340 . 33 ASP HB2 H 2.630 . 2 341 . 33 ASP HB3 H 2.876 . 2 342 . 33 ASP C C 175.140 . 1 343 . 33 ASP CA C 52.730 . 1 344 . 33 ASP CB C 38.070 . 1 345 . 33 ASP N N 121.068 . 1 346 . 34 ASP H H 7.530 . 1 347 . 34 ASP HA H 4.765 . 1 348 . 34 ASP HB2 H 2.710 . 2 349 . 34 ASP HB3 H 3.135 . 2 350 . 34 ASP C C 174.230 . 1 351 . 34 ASP CA C 49.854 . 1 352 . 34 ASP CB C 39.500 . 1 353 . 34 ASP N N 117.335 . 1 354 . 35 GLU H H 8.250 . 1 355 . 35 GLU HA H 4.740 . 1 356 . 35 GLU HB2 H 2.067 . 2 357 . 35 GLU HB3 H 2.227 . 2 358 . 35 GLU HG2 H 2.190 . 2 359 . 35 GLU HG3 H 2.457 . 2 360 . 35 GLU C C 172.790 . 1 361 . 35 GLU CA C 53.920 . 1 362 . 35 GLU CB C 26.647 . 1 363 . 35 GLU CG C 36.287 . 1 364 . 35 GLU N N 117.401 . 1 365 . 36 SER H H 8.688 . 1 366 . 36 SER HA H 4.050 . 1 367 . 36 SER HB2 H 3.903 . 2 368 . 36 SER C C 175.360 . 1 369 . 36 SER CA C 59.800 . 1 370 . 36 SER CB C 60.100 . 1 371 . 36 SER N N 120.490 . 1 372 . 37 ASN H H 9.530 . 1 373 . 37 ASN HA H 5.062 . 1 374 . 37 ASN HB2 H 2.456 . 2 375 . 37 ASN HB3 H 2.886 . 2 376 . 37 ASN HD21 H 9.425 . 2 377 . 37 ASN HD22 H 6.800 . 2 378 . 37 ASN C C 176.300 . 1 379 . 37 ASN CA C 50.211 . 1 380 . 37 ASN CB C 36.287 . 1 381 . 37 ASN N N 119.395 . 1 382 . 37 ASN ND2 N 121.250 . 1 383 . 38 CYS H H 7.448 . 1 384 . 38 CYS HA H 4.470 . 1 385 . 38 CYS HB2 H 3.108 . 2 386 . 38 CYS HB3 H 3.304 . 2 387 . 38 CYS C C 174.830 . 1 388 . 38 CYS CA C 52.130 . 1 389 . 38 CYS CB C 43.784 . 1 390 . 38 CYS N N 116.297 . 1 391 . 39 THR H H 8.459 . 1 392 . 39 THR HA H 4.502 . 1 393 . 39 THR HB H 4.788 . 1 394 . 39 THR HG2 H 1.225 . 1 395 . 39 THR C C 175.650 . 1 396 . 39 THR CA C 57.870 . 1 397 . 39 THR CB C 67.350 . 1 398 . 39 THR CG2 C 19.10 . 1 399 . 39 THR N N 115.254 . 1 400 . 40 ALA H H 9.052 . 1 401 . 40 ALA HA H 4.123 . 1 402 . 40 ALA HB H 1.571 . 1 403 . 40 ALA C C 171.610 . 1 404 . 40 ALA CA C 53.830 . 1 405 . 40 ALA CB C 15.30 . 1 406 . 40 ALA N N 124.859 . 1 407 . 41 ASP H H 9.225 . 1 408 . 41 ASP HA H 4.740 . 1 409 . 41 ASP HB2 H 2.530 . 2 410 . 41 ASP HB3 H 2.940 . 2 411 . 41 ASP C C 171.380 . 1 412 . 41 ASP CA C 54.000 . 1 413 . 41 ASP CB C 36.287 . 1 414 . 41 ASP N N 118.128 . 1 415 . 42 GLY H H 8.336 . 1 416 . 42 GLY HA2 H 3.876 . 2 417 . 42 GLY HA3 H 4.142 . 2 418 . 42 GLY C C 175.430 . 1 419 . 42 GLY CA C 44.855 . 1 420 . 42 GLY N N 112.273 . 1 421 . 43 LYS H H 8.656 . 1 422 . 43 LYS HA H 3.941 . 1 423 . 43 LYS HB2 H 1.994 . 2 424 . 43 LYS HG2 H 1.642 . 2 425 . 43 LYS HG3 H 1.744 . 2 426 . 43 LYS HD2 H 1.402 . 2 427 . 43 LYS HE2 H 2.982 . 2 428 . 43 LYS C C 171.740 . 1 429 . 43 LYS CA C 57.709 . 1 430 . 43 LYS CB C 29.860 . 1 431 . 43 LYS CG C 26.647 . 1 432 . 43 LYS CD C 22.30 . 1 433 . 43 LYS CE C 39.160 . 1 434 . 43 LYS N N 122.240 . 1 435 . 44 GLU H H 7.519 . 1 436 . 44 GLU HA H 4.125 . 1 437 . 44 GLU HB2 H 2.158 . 2 438 . 44 GLU HB3 H 2.239 . 2 439 . 44 GLU HG2 H 2.440 . 2 440 . 44 GLU C C 171.720 . 1 441 . 44 GLU CA C 56.500 . 1 442 . 44 GLU CB C 27.004 . 1 443 . 44 GLU CG C 34.145 . 1 444 . 44 GLU N N 120.516 . 1 445 . 45 LEU H H 7.979 . 1 446 . 45 LEU HA H 4.072 . 1 447 . 45 LEU HB2 H 1.826 . 2 448 . 45 LEU HB3 H 1.985 . 2 449 . 45 LEU HG H 1.666 . 1 450 . 45 LEU HD1 H 0.837 . 2 451 . 45 LEU HD2 H 0.870 . 2 452 . 45 LEU C C 173.200 . 1 453 . 45 LEU CA C 55.209 . 1 454 . 45 LEU CB C 39.143 . 1 455 . 45 LEU CG C 26.647 . 1 456 . 45 LEU CD1 C 22.30 . 1 457 . 45 LEU CD2 C 21.10 . 1 458 . 45 LEU N N 121.830 . 1 459 . 46 LYS H H 8.449 . 1 460 . 46 LYS HA H 3.675 . 1 461 . 46 LYS HB2 H 1.930 . 2 462 . 46 LYS HB3 H 2.074 . 2 463 . 46 LYS HG2 H 1.558 . 2 464 . 46 LYS HG3 H 1.536 . 2 465 . 46 LYS HD2 H 1.748 . 2 466 . 46 LYS HE2 H 3.020 . 2 467 . 46 LYS C C 171.660 . 1 468 . 46 LYS CA C 57.709 . 1 469 . 46 LYS CB C 32.300 . 1 470 . 46 LYS CG C 23.077 . 1 471 . 46 LYS CD C 26.647 . 1 472 . 46 LYS CE C 39.143 . 1 473 . 46 LYS N N 118.931 . 1 474 . 47 SER H H 7.840 . 1 475 . 47 SER HA H 4.320 . 1 476 . 47 SER HB2 H 4.120 . 2 477 . 47 SER C C 171.950 . 1 478 . 47 SER CA C 58.423 . 1 479 . 47 SER CB C 60.670 . 1 480 . 47 SER N N 111.444 . 1 481 . 48 VAL H H 7.418 . 1 482 . 48 VAL HA H 4.937 . 1 483 . 48 VAL HB H 2.666 . 1 484 . 48 VAL HG1 H 0.940 . 1 485 . 48 VAL HG2 H 0.970 . 1 486 . 48 VAL C C 171.980 . 1 487 . 48 VAL CA C 58.423 . 1 488 . 48 VAL CB C 29.500 . 1 489 . 48 VAL CG1 C 19.00 . 1 490 . 48 VAL CG2 C 17.20 . 1 491 . 48 VAL N N 111.711 . 1 492 . 49 ILE H H 7.447 . 1 493 . 49 ILE HA H 3.816 . 1 494 . 49 ILE HB H 1.779 . 1 495 . 49 ILE HG12 H 1.707 . 2 496 . 49 ILE HG13 H 1.276 . 4 497 . 49 ILE HG2 H 0.250 . 1 498 . 49 ILE HD1 H 0.570 . 1 499 . 49 ILE CA C 61.636 . 1 500 . 49 ILE CB C 30.87 . 1 501 . 49 ILE CG1 C 24.862 . 2 502 . 49 ILE CG2 C 15.40 . 1 503 . 49 ILE CD1 C 13.90 . 1 504 . 49 ILE N N 123.637 . 1 505 . 50 PRO HA H 4.169 . 1 506 . 50 PRO HB2 H 2.030 . 2 507 . 50 PRO HB3 H 2.570 . 2 508 . 50 PRO HG2 H 2.150 . 2 509 . 50 PRO HG3 H 2.390 . 2 510 . 50 PRO HD2 H 3.640 . 2 511 . 50 PRO C C 171.380 . 1 512 . 50 PRO CA C 63.778 . 1 513 . 50 PRO CB C 28.160 . 1 514 . 50 PRO CG C 26.647 . 1 515 . 50 PRO CD C 47.355 . 1 516 . 51 ASP H H 7.356 . 1 517 . 51 ASP HA H 4.407 . 1 518 . 51 ASP HB2 H 2.710 . 2 519 . 51 ASP HB3 H 2.770 . 2 520 . 51 ASP C C 170.930 . 1 521 . 51 ASP CA C 53.950 . 1 522 . 51 ASP CB C 39.857 . 1 523 . 51 ASP N N 118.712 . 1 524 . 52 ALA H H 8.821 . 1 525 . 52 ALA HA H 4.034 . 1 526 . 52 ALA HB H 1.470 . 1 527 . 52 ALA C C 171.380 . 1 528 . 52 ALA CA C 53.067 . 1 529 . 52 ALA CB C 15.20 . 1 530 . 52 ALA N N 125.666 . 1 531 . 53 LEU H H 7.806 . 1 532 . 53 LEU HA H 4.059 . 1 533 . 53 LEU HB2 H 1.220 . 2 534 . 53 LEU HB3 H 1.860 . 2 535 . 53 LEU HG H 1.680 . 1 536 . 53 LEU HD1 H 0.580 . 2 537 . 53 LEU HD2 H 0.826 . 2 538 . 53 LEU C C 173.270 . 1 539 . 53 LEU CA C 54.138 . 1 540 . 53 LEU CB C 39.600 . 1 541 . 53 LEU CG C 23.434 . 1 542 . 53 LEU CD1 C 20.60 . 1 543 . 53 LEU CD2 C 19.80 . 1 544 . 53 LEU N N 114.857 . 1 545 . 54 SER H H 8.067 . 1 546 . 54 SER HA H 3.776 . 1 547 . 54 SER HB2 H 3.260 . 2 548 . 54 SER HB3 H 3.460 . 2 549 . 54 SER C C 174.560 . 1 550 . 54 SER CA C 56.995 . 1 551 . 54 SER CB C 61.280 . 1 552 . 54 SER N N 111.756 . 1 553 . 55 ASN H H 8.340 . 1 554 . 55 ASN HA H 5.137 . 1 555 . 55 ASN HB2 H 2.862 . 2 556 . 55 ASN HB3 H 2.976 . 2 557 . 55 ASN HD21 H 7.877 . 2 558 . 55 ASN HD22 H 7.168 . 2 559 . 55 ASN C C 174.450 . 1 560 . 55 ASN CA C 49.854 . 1 561 . 55 ASN CB C 36.400 . 1 562 . 55 ASN N N 119.809 . 1 563 . 55 ASN ND2 N 116.236 . 1 564 . 56 GLU H H 8.128 . 1 565 . 56 GLU HA H 4.170 . 1 566 . 56 GLU HB2 H 2.160 . 2 567 . 56 GLU HB3 H 2.330 . 2 568 . 56 GLU HG2 H 2.268 . 2 569 . 56 GLU C C 174.720 . 1 570 . 56 GLU CA C 54.852 . 1 571 . 56 GLU CB C 24.562 . 1 572 . 56 GLU CG C 34.502 . 1 573 . 56 GLU N N 116.171 . 1 574 . 57 CYS H H 8.770 . 1 575 . 57 CYS HA H 4.100 . 1 576 . 57 CYS HB2 H 2.620 . 2 577 . 57 CYS C C 173.970 . 1 578 . 57 CYS CA C 55.566 . 1 579 . 57 CYS CB C 32.360 . 1 580 . 57 CYS N N 120.533 . 1 581 . 58 ALA H H 7.803 . 1 582 . 58 ALA HA H 4.042 . 1 583 . 58 ALA HB H 1.510 . 1 584 . 58 ALA C C 170.600 . 1 585 . 58 ALA CA C 52.730 . 1 586 . 58 ALA CB C 15.90 . 1 587 . 58 ALA N N 122.185 . 1 588 . 59 LYS H H 9.346 . 1 589 . 59 LYS HA H 4.499 . 1 590 . 59 LYS HB2 H 1.680 . 2 591 . 59 LYS HB3 H 2.022 . 2 592 . 59 LYS HG2 H 1.409 . 2 593 . 59 LYS HD2 H 1.700 . 2 594 . 59 LYS HE2 H 3.005 . 2 595 . 59 LYS C C 174.500 . 1 596 . 59 LYS CA C 52.400 . 1 597 . 59 LYS CB C 28.800 . 1 598 . 59 LYS CG C 22.30 . 1 599 . 59 LYS CD C 26.329 . 1 600 . 59 LYS CE C 39.143 . 1 601 . 59 LYS N N 115.934 . 1 602 . 60 CYS H H 7.610 . 1 603 . 60 CYS HA H 4.370 . 1 604 . 60 CYS HB2 H 3.580 . 2 605 . 60 CYS HB3 H 3.298 . 2 606 . 60 CYS C C 176.610 . 1 607 . 60 CYS CA C 51.000 . 1 608 . 60 CYS CB C 37.700 . 1 609 . 60 CYS N N 120.001 . 1 610 . 61 ASN H H 8.540 . 1 611 . 61 ASN HA H 4.790 . 1 612 . 61 ASN HB2 H 2.970 . 2 613 . 61 ASN HB3 H 3.380 . 2 614 . 61 ASN HD21 H 7.482 . 2 615 . 61 ASN HD22 H 7.092 . 2 616 . 61 ASN C C 175.560 . 1 617 . 61 ASN CA C 49.200 . 1 618 . 61 ASN CB C 35.573 . 1 619 . 61 ASN N N 120.001 . 1 620 . 61 ASN ND2 N 112.230 . 1 621 . 62 GLU H H 8.675 . 1 622 . 62 GLU HA H 3.959 . 1 623 . 62 GLU HB2 H 2.060 . 2 624 . 62 GLU HG2 H 2.320 . 2 625 . 62 GLU HG3 H 2.390 . 2 626 . 62 GLU C C 172.290 . 1 627 . 62 GLU CA C 57.709 . 1 628 . 62 GLU CB C 26.700 . 1 629 . 62 GLU CG C 33.700 . 1 630 . 62 GLU N N 119.060 . 1 631 . 63 LYS H H 8.145 . 1 632 . 63 LYS HA H 4.125 . 1 633 . 63 LYS HB2 H 1.860 . 2 634 . 63 LYS HB3 H 1.960 . 2 635 . 63 LYS HG2 H 1.450 . 2 636 . 63 LYS HG3 H 1.260 . 2 637 . 63 LYS HD2 H 1.690 . 2 638 . 63 LYS HE2 H 2.710 . 2 639 . 63 LYS HE3 H 2.790 . 2 640 . 63 LYS C C 170.310 . 1 641 . 63 LYS CA C 56.995 . 1 642 . 63 LYS CB C 29.860 . 1 643 . 63 LYS CG C 22.40 . 1 644 . 63 LYS CD C 27.200 . 1 645 . 63 LYS CE C 39.270 . 1 646 . 63 LYS N N 121.474 . 1 647 . 64 GLN H H 8.697 . 1 648 . 64 GLN HA H 4.240 . 1 649 . 64 GLN HB2 H 2.140 . 2 650 . 64 GLN HB3 H 2.387 . 2 651 . 64 GLN HG2 H 2.490 . 2 652 . 64 GLN HG3 H 2.680 . 2 653 . 64 GLN HE21 H 7.960 . 2 654 . 64 GLN HE22 H 6.560 . 2 655 . 64 GLN C C 171.520 . 1 656 . 64 GLN CA C 55.106 . 1 657 . 64 GLN CB C 25.633 . 1 658 . 64 GLN CG C 30.574 . 1 659 . 64 GLN N N 120.071 . 1 660 . 64 GLN NE2 N 112.240 . 1 661 . 65 LYS H H 9.068 . 1 662 . 65 LYS HA H 3.930 . 1 663 . 65 LYS HB2 H 1.956 . 2 664 . 65 LYS HG2 H 1.490 . 2 665 . 65 LYS HG3 H 1.630 . 2 666 . 65 LYS HD2 H 1.730 . 2 667 . 65 LYS HD3 H 1.760 . 2 668 . 65 LYS HE2 H 3.078 . 2 669 . 65 LYS C C 172.520 . 1 670 . 65 LYS CA C 58.164 . 1 671 . 65 LYS CB C 30.574 . 1 672 . 65 LYS CG C 23.434 . 1 673 . 65 LYS CD C 26.647 . 1 674 . 65 LYS CE C 39.500 . 1 675 . 65 LYS N N 123.543 . 1 676 . 66 GLU H H 7.942 . 1 677 . 66 GLU HA H 4.140 . 1 678 . 66 GLU HB2 H 2.060 . 2 679 . 66 GLU HG2 H 2.290 . 2 680 . 66 GLU HG3 H 2.360 . 2 681 . 66 GLU C C 171.620 . 1 682 . 66 GLU CA C 55.923 . 1 683 . 66 GLU CB C 27.361 . 1 684 . 66 GLU CG C 33.073 . 1 685 . 66 GLU N N 117.712 . 1 686 . 67 GLY H H 8.549 . 1 687 . 67 GLY HA2 H 3.999 . 2 688 . 67 GLY HA3 H 3.633 . 2 689 . 67 GLY C C 171.350 . 1 690 . 67 GLY CA C 44.500 . 1 691 . 67 GLY N N 106.383 . 1 692 . 68 THR H H 8.337 . 1 693 . 68 THR HA H 3.653 . 1 694 . 68 THR HB H 3.753 . 1 695 . 68 THR HG2 H 1.320 . 1 696 . 68 THR C C 174.460 . 1 697 . 68 THR CA C 63.310 . 1 698 . 68 THR CB C 65.900 . 1 699 . 68 THR CG2 C 21.40 . 1 700 . 68 THR N N 111.480 . 1 701 . 69 LYS H H 7.366 . 1 702 . 69 LYS HA H 4.060 . 1 703 . 69 LYS HB2 H 2.052 . 2 704 . 69 LYS HG2 H 1.460 . 2 705 . 69 LYS HG3 H 1.570 . 2 706 . 69 LYS HD2 H 1.750 . 2 707 . 69 LYS HE2 H 2.970 . 2 708 . 69 LYS C C 173.010 . 1 709 . 69 LYS CA C 56.995 . 1 710 . 69 LYS CB C 29.146 . 1 711 . 69 LYS CG C 22.20 . 1 712 . 69 LYS CD C 30.217 . 1 713 . 69 LYS CE C 39.143 . 1 714 . 69 LYS N N 121.391 . 1 715 . 70 LYS H H 7.975 . 1 716 . 70 LYS HA H 4.008 . 1 717 . 70 LYS HB2 H 1.944 . 2 718 . 70 LYS HG2 H 1.435 . 2 719 . 70 LYS HG3 H 1.720 . 2 720 . 70 LYS HD2 H 1.650 . 2 721 . 70 LYS HE2 H 2.944 . 2 722 . 70 LYS C C 173.190 . 1 723 . 70 LYS CA C 57.709 . 1 724 . 70 LYS CB C 30.574 . 1 725 . 70 LYS CG C 23.434 . 1 726 . 70 LYS CD C 27.004 . 1 727 . 70 LYS CE C 39.143 . 1 728 . 70 LYS N N 117.163 . 1 729 . 71 VAL H H 8.480 . 1 730 . 71 VAL HA H 3.607 . 1 731 . 71 VAL HB H 2.064 . 1 732 . 71 VAL HG1 H 0.769 . 1 733 . 71 VAL HG2 H 0.903 . 1 734 . 71 VAL C C 173.370 . 1 735 . 71 VAL CA C 64.136 . 1 736 . 71 VAL CB C 29.147 . 1 737 . 71 VAL CG1 C 17.30 . 1 738 . 71 VAL CG2 C 20.60 . 1 739 . 71 VAL N N 119.134 . 1 740 . 72 LEU H H 8.463 . 1 741 . 72 LEU HA H 3.868 . 1 742 . 72 LEU HB2 H 1.050 . 2 743 . 72 LEU HB3 H 2.070 . 2 744 . 72 LEU HG H 1.880 . 1 745 . 72 LEU HD1 H 0.590 . 2 746 . 72 LEU HD2 H 0.700 . 2 747 . 72 LEU C C 172.510 . 1 748 . 72 LEU CA C 56.281 . 1 749 . 72 LEU CB C 36.644 . 1 750 . 72 LEU CG C 24.510 . 1 751 . 72 LEU CD1 C 20.70 . 1 752 . 72 LEU CD2 C 21.60 . 1 753 . 72 LEU N N 118.180 . 1 754 . 73 LYS H H 7.932 . 1 755 . 73 LYS HA H 3.680 . 1 756 . 73 LYS HB2 H 1.910 . 2 757 . 73 LYS HB3 H 1.930 . 2 758 . 73 LYS HG2 H 1.740 . 2 759 . 73 LYS HD2 H 1.470 . 2 760 . 73 LYS HE2 H 3.020 . 2 761 . 73 LYS C C 172.280 . 1 762 . 73 LYS CA C 57.430 . 1 763 . 73 LYS CB C 29.860 . 1 764 . 73 LYS CG C 27.000 . 1 765 . 73 LYS CD C 22.70 . 1 766 . 73 LYS CE C 39.600 . 1 767 . 73 LYS N N 117.712 . 1 768 . 74 HIS H H 7.755 . 1 769 . 74 HIS HA H 4.326 . 1 770 . 74 HIS HB2 H 3.330 . 2 771 . 74 HIS HB3 H 3.300 . 2 772 . 74 HIS HD2 H 7.500 . 3 773 . 74 HIS HE1 H 6.480 . 1 774 . 74 HIS C C 172.830 . 1 775 . 74 HIS CA C 58.066 . 1 776 . 74 HIS CB C 29.150 . 1 777 . 74 HIS N N 118.862 . 1 778 . 75 LEU H H 8.376 . 1 779 . 75 LEU HA H 3.940 . 1 780 . 75 LEU HB2 H 1.420 . 2 781 . 75 LEU HB3 H 1.620 . 2 782 . 75 LEU HG H 1.430 . 1 783 . 75 LEU HD1 H 0.700 . 2 784 . 75 LEU HD2 H 0.510 . 2 785 . 75 LEU C C 172.750 . 1 786 . 75 LEU CA C 55.536 . 1 787 . 75 LEU CB C 39.496 . 1 788 . 75 LEU CG C 24.520 . 1 789 . 75 LEU CD1 C 23.400 . 2 790 . 75 LEU CD2 C 20.40 . 1 791 . 75 LEU N N 117.800 . 1 792 . 76 ILE H H 8.137 . 1 793 . 76 ILE HA H 2.900 . 1 794 . 76 ILE HB H 1.230 . 1 795 . 76 ILE HG12 H -1.230 . 2 796 . 76 ILE HG13 H 0.470 . 2 797 . 76 ILE HG2 H 0.0300 . 1 798 . 76 ILE HD1 H 0.480 . 1 799 . 76 ILE C C 174.030 . 1 800 . 76 ILE CA C 62.708 . 1 801 . 76 ILE CB C 35.573 . 1 802 . 76 ILE CG1 C 26.000 . 2 803 . 76 ILE CG2 C 13.90 . 1 804 . 76 ILE CD1 C 26.000 . 1 805 . 76 ILE N N 117.606 . 1 806 . 77 ASN H H 7.286 . 1 807 . 77 ASN HA H 4.400 . 1 808 . 77 ASN HB2 H 1.970 . 2 809 . 77 ASN HB3 H 2.360 . 2 810 . 77 ASN HD21 H 7.536 . 2 811 . 77 ASN HD22 H 7.395 . 2 812 . 77 ASN C C 174.580 . 1 813 . 77 ASN CA C 52.560 . 1 814 . 77 ASN CB C 37.001 . 1 815 . 77 ASN N N 111.553 . 1 816 . 77 ASN ND2 N 115.306 . 1 817 . 78 HIS H H 8.395 . 1 818 . 78 HIS HA H 4.890 . 1 819 . 78 HIS HB2 H 3.080 . 2 820 . 78 HIS HB3 H 2.380 . 2 821 . 78 HIS HD2 H 6.750 . 3 822 . 78 HIS HE1 H 8.020 . 1 823 . 78 HIS C C 175.180 . 1 824 . 78 HIS CA C 53.782 . 1 825 . 78 HIS CB C 28.800 . 1 826 . 78 HIS N N 115.016 . 1 827 . 79 LYS H H 8.295 . 1 828 . 79 LYS HA H 5.200 . 1 829 . 79 LYS HB2 H 2.090 . 2 830 . 79 LYS HB3 H 2.010 . 2 831 . 79 LYS HG2 H 1.450 . 2 832 . 79 LYS HD2 H 1.960 . 2 833 . 79 LYS HD3 H 1.880 . 2 834 . 79 LYS HE2 H 1.650 . 2 835 . 79 LYS HE3 H 1.500 . 2 836 . 79 LYS CA C 49.854 . 1 837 . 79 LYS CB C 30.900 . 1 838 . 79 LYS CG C 22.50 . 1 839 . 79 LYS CD C 26.100 . 1 840 . 79 LYS CE C 39.857 . 1 841 . 79 LYS N N 119.500 . 1 842 . 80 PRO HA H 4.510 . 1 843 . 80 PRO HB2 H 2.220 . 2 844 . 80 PRO HB3 H 2.540 . 2 845 . 80 PRO HG2 H 2.130 . 2 846 . 80 PRO HG3 H 2.206 . 2 847 . 80 PRO HD2 H 3.260 . 3 848 . 80 PRO HD3 H 3.790 . 3 849 . 80 PRO C C 171.580 . 1 850 . 80 PRO CA C 62.900 . 1 851 . 80 PRO CB C 28.720 . 1 852 . 80 PRO CG C 24.860 . 1 853 . 80 PRO CD C 47.800 . 1 854 . 81 ASP H H 9.237 . 1 855 . 81 ASP HA H 4.342 . 1 856 . 81 ASP HB2 H 2.830 . 2 857 . 81 ASP HB3 H 2.706 . 2 858 . 81 ASP C C 172.010 . 1 859 . 81 ASP CA C 53.781 . 1 860 . 81 ASP CB C 36.370 . 1 861 . 81 ASP N N 119.226 . 1 862 . 82 VAL H H 7.781 . 1 863 . 82 VAL HA H 3.985 . 1 864 . 82 VAL HB H 2.469 . 1 865 . 82 VAL HG1 H 1.132 . 1 866 . 82 VAL HG2 H 1.167 . 1 867 . 82 VAL C C 171.98 . 1 868 . 82 VAL CA C 62.708 . 1 869 . 82 VAL CB C 28.800 . 1 870 . 82 VAL CG1 C 21.30 . 1 871 . 82 VAL CG2 C 65.440 . 1 872 . 82 VAL N N 20.40 . 1 873 . 83 TRP H H 8.387 . 1 874 . 83 TRP HA H 4.697 . 1 875 . 83 TRP HB2 H 3.408 . 2 876 . 83 TRP HB3 H 3.051 . 2 877 . 83 TRP HD1 H 7.370 . 1 878 . 83 TRP HE1 H 11.388 . 3 879 . 83 TRP HZ2 H 7.587 . 3 880 . 83 TRP HZ3 H 7.370 . 3 881 . 83 TRP HH2 H 6.747 . 1 882 . 83 TRP C C 174.250 . 1 883 . 83 TRP CA C 56.638 . 1 884 . 83 TRP CB C 27.004 . 1 885 . 83 TRP N N 121.262 . 1 886 . 83 TRP NE1 N 131.480 . 1 887 . 84 ALA H H 8.197 . 1 888 . 84 ALA HA H 3.697 . 1 889 . 84 ALA HB H 1.584 . 1 890 . 84 ALA C C 170.260 . 1 891 . 84 ALA CA C 52.711 . 1 892 . 84 ALA CB C 15.27 . 1 893 . 84 ALA N N 118.898 . 1 894 . 85 GLN H H 7.305 . 1 895 . 85 GLN HA H 4.080 . 1 896 . 85 GLN HB2 H 2.170 . 2 897 . 85 GLN HB3 H 2.350 . 2 898 . 85 GLN HG2 H 2.390 . 2 899 . 85 GLN HG3 H 2.670 . 2 900 . 85 GLN HE21 H 6.751 . 2 901 . 85 GLN HE22 H 7.257 . 2 902 . 85 GLN C C 174.550 . 1 903 . 85 GLN CA C 56.130 . 1 904 . 85 GLN CB C 27.000 . 1 905 . 85 GLN CG C 31.700 . 1 906 . 85 GLN N N 117.771 . 1 907 . 85 GLN NE2 N 111.210 . 1 908 . 86 LEU H H 8.425 . 1 909 . 86 LEU HA H 4.050 . 1 910 . 86 LEU HB2 H 1.680 . 2 911 . 86 LEU HB3 H 1.875 . 2 912 . 86 LEU HG H 1.730 . 1 913 . 86 LEU HD1 H 0.789 . 2 914 . 86 LEU HD2 H 1.070 . 2 915 . 86 LEU C C 171.660 . 1 916 . 86 LEU CA C 56.180 . 1 917 . 86 LEU CB C 39.600 . 1 918 . 86 LEU CG C 26.600 . 1 919 . 86 LEU CD1 C 24.505 . 1 920 . 86 LEU CD2 C 24.87 . 1 921 . 86 LEU N N 122.890 . 1 922 . 87 LYS H H 8.479 . 1 923 . 87 LYS HA H 3.338 . 1 924 . 87 LYS HB2 H 1.077 . 2 925 . 87 LYS HB3 H 1.397 . 2 926 . 87 LYS HG2 H 0.590 . 2 927 . 87 LYS HG3 H 0.820 . 2 928 . 87 LYS HD2 H 1.370 . 2 929 . 87 LYS HD3 H 1.410 . 2 930 . 87 LYS HE2 H 2.450 . 2 931 . 87 LYS HE3 H 2.830 . 2 932 . 87 LYS C C 173.440 . 1 933 . 87 LYS CA C 57.394 . 1 934 . 87 LYS CB C 28.150 . 1 935 . 87 LYS CG C 21.60 . 1 936 . 87 LYS CD C 26.700 . 1 937 . 87 LYS CE C 38.800 . 1 938 . 87 LYS N N 120.363 . 1 939 . 88 ALA H H 7.079 . 1 940 . 88 ALA HA H 3.953 . 1 941 . 88 ALA HB H 1.404 . 1 942 . 88 ALA CA C 51.650 . 1 943 . 88 ALA CB C 15.42 . 1 944 . 88 ALA N N 119.603 . 1 945 . 89 LYS H H 7.175 . 1 946 . 89 LYS HA H 4.057 . 1 947 . 89 LYS HB2 H 1.608 . 2 948 . 89 LYS HG2 H 0.0412 . 2 949 . 89 LYS HD2 H 1.086 . 2 950 . 89 LYS C C 173.020 . 1 951 . 89 LYS CA C 55.567 . 1 952 . 89 LYS CB C 30.575 . 1 953 . 89 LYS CG C 67.710 . 1 954 . 89 LYS CD C 68.060 . 1 955 . 89 LYS N N 115.610 . 1 956 . 90 TYR H H 8.259 . 1 957 . 90 TYR HA H 4.450 . 1 958 . 90 TYR HB2 H 3.058 . 2 959 . 90 TYR HB3 H 2.418 . 2 960 . 90 TYR HD1 H 6.832 . 3 961 . 90 TYR HE1 H 7.364 . 3 962 . 90 TYR C C 175.450 . 1 963 . 90 TYR CA C 57.200 . 1 964 . 90 TYR CB C 37.054 . 1 965 . 90 TYR N N 113.465 . 1 966 . 91 ASP H H 8.614 . 1 967 . 91 ASP HA H 5.295 . 1 968 . 91 ASP HB2 H 2.420 . 2 969 . 91 ASP HB3 H 2.813 . 2 970 . 91 ASP CA C 49.850 . 1 971 . 91 ASP CB C 39.500 . 1 972 . 91 ASP N N 119.492 . 1 973 . 92 PRO HA H 4.204 . 1 974 . 92 PRO HB2 H 2.010 . 2 975 . 92 PRO HB3 H 2.460 . 2 976 . 92 PRO HG2 H 2.080 . 2 977 . 92 PRO HG3 H 2.010 . 2 978 . 92 PRO HD2 H 3.780 . 3 979 . 92 PRO HD3 H 3.300 . 3 980 . 92 PRO C C 172.600 . 1 981 . 92 PRO CA C 62.700 . 1 982 . 92 PRO CB C 28.800 . 1 983 . 92 PRO CG C 24.500 . 1 984 . 92 PRO CD C 47.500 . 1 985 . 93 ASP H H 8.430 . 1 986 . 93 ASP HA H 4.710 . 1 987 . 93 ASP HB2 H 2.764 . 2 988 . 93 ASP HB3 H 2.811 . 2 989 . 93 ASP C C 173.050 . 1 990 . 93 ASP CA C 52.103 . 1 991 . 93 ASP CB C 38.770 . 1 992 . 93 ASP N N 116.508 . 1 993 . 94 GLY H H 7.944 . 1 994 . 94 GLY HA2 H 3.981 . 2 995 . 94 GLY HA3 H 3.881 . 2 996 . 94 GLY C C 175.550 . 1 997 . 94 GLY CA C 44.855 . 1 998 . 94 GLY N N 109.765 . 1 999 . 95 THR H H 8.291 . 1 1000 . 95 THR HA H 3.901 . 1 1001 . 95 THR HB H 3.774 . 1 1002 . 95 THR HG2 H 0.876 . 1 1003 . 95 THR C C 174.520 . 1 1004 . 95 THR CA C 62.350 . 1 1005 . 95 THR CB C 66.278 . 1 1006 . 95 THR CG2 C 18.68 . 1 1007 . 95 THR N N 117.785 . 1 1008 . 96 TYR H H 9.618 . 1 1009 . 96 TYR HA H 4.750 . 1 1010 . 96 TYR HB2 H 2.706 . 2 1011 . 96 TYR HB3 H 3.341 . 2 1012 . 96 TYR HD1 H 7.000 . 3 1013 . 96 TYR HE1 H 7.277 . 3 1014 . 96 TYR C C 171.580 . 1 1015 . 96 TYR CA C 56.995 . 1 1016 . 96 TYR CB C 36.985 . 1 1017 . 96 TYR N N 122.567 . 1 1018 . 97 SER H H 9.478 . 1 1019 . 97 SER HA H 4.198 . 1 1020 . 97 SER HB2 H 3.940 . 2 1021 . 97 SER HB3 H 4.065 . 2 1022 . 97 SER C C 174.920 . 1 1023 . 97 SER CA C 60.050 . 1 1024 . 97 SER CB C 66.900 . 1 1025 . 97 SER N N 118.050 . 1 1026 . 98 LYS H H 7.756 . 1 1027 . 98 LYS HA H 4.350 . 1 1028 . 98 LYS HB2 H 1.990 . 2 1029 . 98 LYS HG2 H 1.542 . 2 1030 . 98 LYS HG3 H 1.577 . 2 1031 . 98 LYS HD2 H 1.721 . 2 1032 . 98 LYS C C 172.280 . 1 1033 . 98 LYS CA C 56.274 . 1 1034 . 98 LYS CB C 29.473 . 1 1035 . 98 LYS CG C 22.29 . 1 1036 . 98 LYS CD C 26.200 . 1 1037 . 98 LYS N N 124.712 . 1 1038 . 99 LYS H H 7.792 . 1 1039 . 99 LYS HA H 4.198 . 1 1040 . 99 LYS HB2 H 1.958 . 2 1041 . 99 LYS HG2 H 1.555 . 2 1042 . 99 LYS HG3 H 1.580 . 2 1043 . 99 LYS HD2 H 1.826 . 2 1044 . 99 LYS HE2 H 3.322 . 2 1045 . 99 LYS HE3 H 3.097 . 2 1046 . 99 LYS C C 172.120 . 1 1047 . 99 LYS CA C 56.655 . 1 1048 . 99 LYS CB C 29.527 . 1 1049 . 99 LYS CG C 22.30 . 1 1050 . 99 LYS CD C 26.400 . 1 1051 . 99 LYS CE C 39.140 . 1 1052 . 99 LYS N N 118.378 . 1 1053 . 100 TYR H H 7.885 . 1 1054 . 100 TYR HA H 4.040 . 1 1055 . 100 TYR HB2 H 3.184 . 2 1056 . 100 TYR HB3 H 3.290 . 2 1057 . 100 TYR HD1 H 6.648 . 3 1058 . 100 TYR HE1 H 6.988 . 3 1059 . 100 TYR C C 173.190 . 1 1060 . 100 TYR CA C 58.772 . 1 1061 . 100 TYR CB C 36.940 . 1 1062 . 100 TYR N N 119.927 . 1 1063 . 101 GLU H H 8.472 . 1 1064 . 101 GLU HA H 3.950 . 1 1065 . 101 GLU HB2 H 2.350 . 2 1066 . 101 GLU HB3 H 2.420 . 2 1067 . 101 GLU HG2 H 2.530 . 2 1068 . 101 GLU HG3 H 2.600 . 2 1069 . 101 GLU C C 173.070 . 1 1070 . 101 GLU CA C 56.255 . 1 1071 . 101 GLU CB C 27.090 . 1 1072 . 101 GLU CG C 33.510 . 1 1073 . 101 GLU N N 119.485 . 1 1074 . 102 ASP H H 8.542 . 1 1075 . 102 ASP HA H 4.463 . 1 1076 . 102 ASP HB2 H 2.800 . 2 1077 . 102 ASP HB3 H 2.760 . 2 1078 . 102 ASP C C 172.550 . 1 1079 . 102 ASP CA C 53.951 . 1 1080 . 102 ASP CB C 37.952 . 1 1081 . 102 ASP N N 120.677 . 1 1082 . 103 ARG H H 7.758 . 1 1083 . 103 ARG HA H 4.200 . 1 1084 . 103 ARG HB2 H 1.870 . 2 1085 . 103 ARG HG2 H 1.570 . 2 1086 . 103 ARG HG3 H 1.730 . 2 1087 . 103 ARG HD2 H 3.160 . 2 1088 . 103 ARG C C 172.810 . 1 1089 . 103 ARG CA C 55.580 . 1 1090 . 103 ARG CB C 27.759 . 1 1091 . 103 ARG CG C 24.505 . 1 1092 . 103 ARG CD C 40.700 . 1 1093 . 103 ARG N N 119.810 . 1 1094 . 104 GLU H H 7.745 . 1 1095 . 104 GLU HA H 4.360 . 1 1096 . 104 GLU HB2 H 1.700 . 2 1097 . 104 GLU HG2 H 2.010 . 2 1098 . 104 GLU HG3 H 2.057 . 2 1099 . 104 GLU C C 173.090 . 1 1100 . 104 GLU CA C 53.885 . 1 1101 . 104 GLU CB C 27.285 . 1 1102 . 104 GLU CG C 32.487 . 1 1103 . 104 GLU N N 117.362 . 1 1104 . 105 LYS H H 7.960 . 1 1105 . 105 LYS HA H 4.200 . 1 1106 . 105 LYS HB2 H 1.820 . 2 1107 . 105 LYS HB3 H 1.930 . 2 1108 . 105 LYS HG2 H 1.460 . 2 1109 . 105 LYS HD2 H 1.720 . 2 1110 . 105 LYS HE2 H 3.010 . 2 1111 . 105 LYS C C 173.910 . 1 1112 . 105 LYS CA C 54.809 . 1 1113 . 105 LYS CB C 29.800 . 1 1114 . 105 LYS CG C 22.26 . 1 1115 . 105 LYS CD C 26.520 . 1 1116 . 105 LYS CE C 39.300 . 1 1117 . 105 LYS N N 121.166 . 1 1118 . 106 GLU H H 8.311 . 1 1119 . 106 GLU HA H 4.238 . 1 1120 . 106 GLU HB2 H 2.003 . 2 1121 . 106 GLU HB3 H 1.940 . 2 1122 . 106 GLU HG2 H 2.308 . 2 1123 . 106 GLU HG3 H 2.236 . 2 1124 . 106 GLU C C 174.460 . 1 1125 . 106 GLU CA C 53.766 . 1 1126 . 106 GLU CB C 27.875 . 1 1127 . 106 GLU CG C 33.500 . 1 1128 . 106 GLU N N 123.235 . 1 1129 . 107 LEU H H 8.110 . 1 1130 . 107 LEU HA H 4.337 . 1 1131 . 107 LEU HB2 H 1.498 . 2 1132 . 107 LEU HB3 H 1.620 . 2 1133 . 107 LEU HG H 1.620 . 1 1134 . 107 LEU C C 173.870 . 1 1135 . 107 LEU CA C 52.411 . 1 1136 . 107 LEU CB C 39.871 . 1 1137 . 107 LEU CG C 23.500 . 1 1138 . 107 LEU N N 122.784 . 1 1139 . 108 HIS H H 8.282 . 1 1140 . 108 HIS HA H 4.705 . 1 1141 . 108 HIS HB2 H 3.163 . 2 1142 . 108 HIS HB3 H 3.271 . 2 1143 . 108 HIS HD2 H 8.300 . 3 1144 . 108 HIS HE1 H 7.220 . 1 1145 . 108 HIS C C 176.720 . 1 1146 . 108 HIS CA C 53.087 . 1 1147 . 108 HIS CB C 32.065 . 1 1148 . 108 HIS N N 120.706 . 1 1149 . 109 GLN H H 8.044 . 1 1150 . 109 GLN HA H 4.216 . 1 1151 . 109 GLN HB2 H 1.958 . 2 1152 . 109 GLN HG2 H 2.161 . 2 1153 . 109 GLN HG3 H 2.320 . 2 1154 . 109 GLN HE21 H 7.561 . 2 1155 . 109 GLN HE22 H 6.851 . 2 1156 . 109 GLN CA C 54.992 . 1 1157 . 109 GLN CB C 27.700 . 1 1158 . 109 GLN CG C 31.700 . 1 1159 . 109 GLN N N 127.336 . 1 1160 . 109 GLN NE2 N 112.930 . 1 stop_ save_