data_16339 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structures of a designed Cyanovirin-N homolog lectin; LKAMG ; _BMRB_accession_number 16339 _BMRB_flat_file_name bmr16339.str _Entry_type original _Submission_date 2009-06-08 _Accession_date 2009-06-08 _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 Koharudin Leonardus M.I. . 2 Gronenborn Angela M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 558 "13C chemical shifts" 301 "15N chemical shifts" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-11-16 original author . stop_ _Original_release_date 2009-11-16 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'A designed chimeric cyanovirin-N homolog lectin: structure and molecular basis of sucrose binding.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19639634 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Koharudin Leonardus M.I. . 2 Furey William . . 3 Gronenborn Angela M. . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 77 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 904 _Page_last 915 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name LKAMG _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label LKAMG $LKAMG stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_LKAMG _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common LKAMG _Molecular_mass 12104.285 _Mol_thiol_state 'all free' loop_ _Biological_function 'SUGAR BINDING PROTEIN' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; MSYADSSRNAVLTNGGRTLR AECRNADGNWVTSELDLDTI IGNNDGHFQWGGQNFTETAE DIRFHPKEGAAEQPILRARL RDCNGEFHDRDVNLNRIQNV NGRLVFQ ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 TYR 4 ALA 5 ASP 6 SER 7 SER 8 ARG 9 ASN 10 ALA 11 VAL 12 LEU 13 THR 14 ASN 15 GLY 16 GLY 17 ARG 18 THR 19 LEU 20 ARG 21 ALA 22 GLU 23 CYS 24 ARG 25 ASN 26 ALA 27 ASP 28 GLY 29 ASN 30 TRP 31 VAL 32 THR 33 SER 34 GLU 35 LEU 36 ASP 37 LEU 38 ASP 39 THR 40 ILE 41 ILE 42 GLY 43 ASN 44 ASN 45 ASP 46 GLY 47 HIS 48 PHE 49 GLN 50 TRP 51 GLY 52 GLY 53 GLN 54 ASN 55 PHE 56 THR 57 GLU 58 THR 59 ALA 60 GLU 61 ASP 62 ILE 63 ARG 64 PHE 65 HIS 66 PRO 67 LYS 68 GLU 69 GLY 70 ALA 71 ALA 72 GLU 73 GLN 74 PRO 75 ILE 76 LEU 77 ARG 78 ALA 79 ARG 80 LEU 81 ARG 82 ASP 83 CYS 84 ASN 85 GLY 86 GLU 87 PHE 88 HIS 89 ASP 90 ARG 91 ASP 92 VAL 93 ASN 94 LEU 95 ASN 96 ARG 97 ILE 98 GLN 99 ASN 100 VAL 101 ASN 102 GLY 103 ARG 104 LEU 105 VAL 106 PHE 107 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-05 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2KJL "Nmr Structures Of A Designed Cyanovirin-N Homolog Lectin; Lkamg" 100.00 110 100.00 100.00 4.22e-72 PDB 3HNU "Crystal Structure Of A Designed Cyanovirin-N Homolog Lectin; Lkamg In P21 Space Group" 100.00 110 100.00 100.00 4.22e-72 PDB 3HNX "Crystal Structure Of A Designed Cyanovirin-N Homolog Lectin; Lkamg In P212121 Space Group" 100.00 110 100.00 100.00 4.22e-72 PDB 3HP8 "Crystal Structure Of A Designed Cyanovirin-N Homolog Lectin; Lkamg, Bound To Sucrose" 100.00 110 100.00 100.00 4.22e-72 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $LKAMG . . . . n/a n/a n/a 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 $LKAMG 'recombinant technology' . Escherichia coli BL21(DE3) pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '[U-100%]15N-labeled LKAMG' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LKAMG 0.5 mM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '[U-100%]15N/13C-labeled LKAMG' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LKAMG 1.2 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'Automatic NOE calibration' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_15N-1H_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-1H HSQC' _Sample_label $sample_1 save_ save_3D_CBCANH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_2 save_ save_3D_CBCA(co)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(co)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_H(c)CH-NH_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(c)CH-NH TOCSY' _Sample_label $sample_2 save_ save_(h)CCH-NH_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '(h)CCH-NH TOCSY' _Sample_label $sample_2 save_ save_3D_HBHA(co)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(co)NH' _Sample_label $sample_2 save_ save_3D_simultaneous_15N/13C_NOESY-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D simultaneous 15N/13C NOESY-HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Referenced to water frequency at 298K' 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 water C 13 protons ppm 4.733 internal indirect . . . 0.25144954 water H 1 protons ppm 4.733 internal direct . . . 1 water N 15 protons ppm 4.733 internal indirect . . . 0.10132900 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 15N-1H HSQC' '3D CBCANH' '3D CBCA(co)NH' '3D HCCH-TOCSY' '3D H(c)CH-NH TOCSY' '(h)CCH-NH TOCSY' '3D HBHA(co)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name LKAMG _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 1 MET H H 8.555 . 1 2 1 1 MET HA H 4.581 . 1 3 1 1 MET HB2 H 2.020 . 2 4 1 1 MET HB3 H 2.095 . 2 5 1 1 MET HG2 H 2.496 . 2 6 1 1 MET HG3 H 2.550 . 2 7 1 1 MET CA C 55.561 . 1 8 1 1 MET CB C 33.161 . 1 9 1 1 MET CG C 31.625 . 1 10 1 1 MET N N 122.464 . 1 11 2 2 SER H H 8.485 . 1 12 2 2 SER HA H 4.722 . 1 13 2 2 SER HB2 H 3.855 . 2 14 2 2 SER HB3 H 4.215 . 2 15 2 2 SER CA C 58.149 . 1 16 2 2 SER CB C 66.405 . 1 17 2 2 SER N N 116.207 . 1 18 3 3 TYR H H 9.635 . 1 19 3 3 TYR HA H 4.225 . 1 20 3 3 TYR HB2 H 2.580 . 2 21 3 3 TYR HB3 H 2.580 . 2 22 3 3 TYR HD1 H 7.020 . 3 23 3 3 TYR HE1 H 6.630 . 3 24 3 3 TYR CA C 58.106 . 1 25 3 3 TYR CB C 37.394 . 1 26 3 3 TYR CD1 C 62.965 . 3 27 3 3 TYR CE1 C 49.570 . 3 28 3 3 TYR N N 122.582 . 1 29 4 4 ALA H H 7.099 . 1 30 4 4 ALA HA H 3.254 . 1 31 4 4 ALA HB H 0.972 . 1 32 4 4 ALA CA C 54.407 . 1 33 4 4 ALA CB C 17.915 . 1 34 4 4 ALA N N 125.773 . 1 35 5 5 ASP H H 7.420 . 1 36 5 5 ASP HA H 4.585 . 1 37 5 5 ASP HB2 H 2.700 . 2 38 5 5 ASP HB3 H 2.839 . 2 39 5 5 ASP CA C 55.912 . 1 40 5 5 ASP CB C 41.528 . 1 41 5 5 ASP N N 114.457 . 1 42 6 6 SER H H 7.810 . 1 43 6 6 SER HA H 4.747 . 1 44 6 6 SER HB2 H 3.645 . 2 45 6 6 SER HB3 H 4.035 . 2 46 6 6 SER CA C 57.104 . 1 47 6 6 SER CB C 62.147 . 1 48 6 6 SER N N 111.706 . 1 49 7 7 SER H H 7.290 . 1 50 7 7 SER HA H 6.167 . 1 51 7 7 SER HB2 H 3.740 . 2 52 7 7 SER HB3 H 4.090 . 2 53 7 7 SER CA C 57.403 . 1 54 7 7 SER CB C 67.119 . 1 55 7 7 SER N N 111.957 . 1 56 8 8 ARG H H 9.825 . 1 57 8 8 ARG HA H 4.869 . 1 58 8 8 ARG HB2 H 1.493 . 2 59 8 8 ARG HB3 H 1.601 . 2 60 8 8 ARG HD2 H 1.455 . 2 61 8 8 ARG HD3 H 2.245 . 2 62 8 8 ARG HE H 6.299 . 1 63 8 8 ARG HG2 H 0.989 . 2 64 8 8 ARG HG3 H 1.260 . 2 65 8 8 ARG CA C 54.486 . 1 66 8 8 ARG CB C 33.303 . 1 67 8 8 ARG CD C 42.860 . 1 68 8 8 ARG CG C 25.990 . 1 69 8 8 ARG N N 118.207 . 1 70 8 8 ARG NE N 116.082 . 1 71 9 9 ASN H H 8.965 . 1 72 9 9 ASN HA H 4.343 . 1 73 9 9 ASN HB2 H 2.940 . 2 74 9 9 ASN HB3 H 3.000 . 2 75 9 9 ASN CA C 54.415 . 1 76 9 9 ASN CB C 36.600 . 1 77 9 9 ASN N N 115.457 . 1 78 10 10 ALA H H 8.150 . 1 79 10 10 ALA HA H 5.420 . 1 80 10 10 ALA HB H 1.576 . 1 81 10 10 ALA CA C 52.163 . 1 82 10 10 ALA CB C 20.135 . 1 83 10 10 ALA N N 119.457 . 1 84 11 11 VAL H H 9.455 . 1 85 11 11 VAL HA H 4.620 . 1 86 11 11 VAL HB H 2.125 . 1 87 11 11 VAL HG1 H 0.895 . 2 88 11 11 VAL HG2 H 0.895 . 2 89 11 11 VAL CA C 60.192 . 1 90 11 11 VAL CB C 36.521 . 1 91 11 11 VAL CG1 C 21.120 . 1 92 11 11 VAL CG2 C 21.120 . 1 93 11 11 VAL N N 119.082 . 1 94 12 12 LEU H H 8.256 . 1 95 12 12 LEU HA H 5.299 . 1 96 12 12 LEU HB2 H 1.225 . 2 97 12 12 LEU HB3 H 1.532 . 2 98 12 12 LEU HD1 H 0.550 . 2 99 12 12 LEU HD2 H 0.550 . 2 100 12 12 LEU HG H 1.240 . 1 101 12 12 LEU CA C 53.023 . 1 102 12 12 LEU CB C 43.758 . 1 103 12 12 LEU CD1 C 24.490 . 1 104 12 12 LEU CD2 C 24.490 . 1 105 12 12 LEU CG C 26.740 . 1 106 12 12 LEU N N 121.885 . 1 107 13 13 THR H H 9.475 . 1 108 13 13 THR HA H 4.796 . 1 109 13 13 THR HB H 4.096 . 1 110 13 13 THR HG2 H 0.998 . 1 111 13 13 THR CA C 59.375 . 1 112 13 13 THR CB C 70.742 . 1 113 13 13 THR N N 119.332 . 1 114 14 14 ASN H H 8.915 . 1 115 14 14 ASN HA H 4.439 . 1 116 14 14 ASN HB2 H 2.852 . 2 117 14 14 ASN HB3 H 3.063 . 2 118 14 14 ASN CA C 53.703 . 1 119 14 14 ASN CB C 36.836 . 1 120 14 14 ASN N N 117.582 . 1 121 15 15 GLY H H 8.699 . 1 122 15 15 GLY HA2 H 3.746 . 2 123 15 15 GLY HA3 H 3.884 . 2 124 15 15 GLY CA C 46.489 . 1 125 15 15 GLY N N 106.206 . 1 126 16 16 GLY H H 7.366 . 1 127 16 16 GLY HA2 H 3.299 . 2 128 16 16 GLY HA3 H 4.219 . 2 129 16 16 GLY CA C 44.485 . 1 130 16 16 GLY N N 106.831 . 1 131 17 17 ARG H H 6.734 . 1 132 17 17 ARG HA H 4.155 . 1 133 17 17 ARG HB2 H 1.780 . 2 134 17 17 ARG HB3 H 1.790 . 2 135 17 17 ARG HD2 H 3.110 . 2 136 17 17 ARG HD3 H 3.110 . 2 137 17 17 ARG HE H 7.635 . 1 138 17 17 ARG HG2 H 1.610 . 2 139 17 17 ARG HG3 H 1.740 . 2 140 17 17 ARG CA C 56.996 . 1 141 17 17 ARG CB C 32.969 . 1 142 17 17 ARG CD C 43.985 . 1 143 17 17 ARG CG C 27.115 . 1 144 17 17 ARG N N 111.706 . 1 145 17 17 ARG NE N 118.145 . 1 146 18 18 THR H H 7.752 . 1 147 18 18 THR HA H 4.879 . 1 148 18 18 THR HB H 3.735 . 1 149 18 18 THR HG2 H 0.899 . 1 150 18 18 THR CA C 62.216 . 1 151 18 18 THR CB C 70.564 . 1 152 18 18 THR CG2 C 21.870 . 1 153 18 18 THR N N 113.457 . 1 154 19 19 LEU H H 8.727 . 1 155 19 19 LEU HA H 4.618 . 1 156 19 19 LEU HB2 H 0.836 . 2 157 19 19 LEU HB3 H 1.645 . 2 158 19 19 LEU HD1 H 0.290 . 2 159 19 19 LEU HD2 H 0.290 . 2 160 19 19 LEU HG H 0.100 . 1 161 19 19 LEU CA C 53.679 . 1 162 19 19 LEU CB C 44.678 . 1 163 19 19 LEU N N 129.583 . 1 164 20 20 ARG H H 9.058 . 1 165 20 20 ARG HA H 5.368 . 1 166 20 20 ARG HB2 H 1.465 . 2 167 20 20 ARG HB3 H 1.716 . 2 168 20 20 ARG HD2 H 3.075 . 2 169 20 20 ARG HD3 H 3.075 . 2 170 20 20 ARG HE H 7.360 . 1 171 20 20 ARG HG2 H 1.548 . 2 172 20 20 ARG HG3 H 1.548 . 2 173 20 20 ARG CA C 53.721 . 1 174 20 20 ARG CB C 34.134 . 1 175 20 20 ARG CD C 43.985 . 1 176 20 20 ARG CG C 27.490 . 1 177 20 20 ARG N N 129.083 . 1 178 20 20 ARG NE N 117.085 . 1 179 21 21 ALA H H 8.878 . 1 180 21 21 ALA HA H 4.734 . 1 181 21 21 ALA HB H 1.300 . 1 182 21 21 ALA CA C 51.232 . 1 183 21 21 ALA CB C 22.162 . 1 184 21 21 ALA N N 123.833 . 1 185 22 22 GLU H H 8.341 . 1 186 22 22 GLU HA H 5.064 . 1 187 22 22 GLU HB2 H 1.884 . 2 188 22 22 GLU HB3 H 2.040 . 2 189 22 22 GLU HG2 H 2.265 . 2 190 22 22 GLU HG3 H 2.265 . 2 191 22 22 GLU CA C 55.325 . 1 192 22 22 GLU CB C 30.797 . 1 193 22 22 GLU CG C 36.860 . 1 194 22 22 GLU N N 118.332 . 1 195 23 23 CYS H H 9.648 . 1 196 23 23 CYS HA H 4.892 . 1 197 23 23 CYS HB2 H 2.655 . 2 198 23 23 CYS HB3 H 2.755 . 2 199 23 23 CYS CA C 58.505 . 1 200 23 23 CYS CB C 30.702 . 1 201 23 23 CYS N N 123.458 . 1 202 24 24 ARG H H 8.059 . 1 203 24 24 ARG HA H 3.899 . 1 204 24 24 ARG HB2 H 0.141 . 2 205 24 24 ARG HB3 H 1.099 . 2 206 24 24 ARG HD2 H 2.485 . 2 207 24 24 ARG HD3 H 2.665 . 2 208 24 24 ARG HE H 6.765 . 1 209 24 24 ARG HG2 H 0.181 . 2 210 24 24 ARG HG3 H 1.040 . 2 211 24 24 ARG CA C 55.978 . 1 212 24 24 ARG CB C 30.070 . 1 213 24 24 ARG CD C 43.235 . 1 214 24 24 ARG CG C 26.740 . 1 215 24 24 ARG N N 125.708 . 1 216 24 24 ARG NE N 116.755 . 1 217 25 25 ASN H H 8.940 . 1 218 25 25 ASN HA H 4.566 . 1 219 25 25 ASN HB2 H 2.410 . 2 220 25 25 ASN HB3 H 3.360 . 2 221 25 25 ASN CA C 50.515 . 1 222 25 25 ASN CB C 38.857 . 1 223 25 25 ASN N N 126.708 . 1 224 26 26 ALA H H 8.628 . 1 225 26 26 ALA HA H 4.028 . 1 226 26 26 ALA HB H 1.329 . 1 227 26 26 ALA CA C 54.947 . 1 228 26 26 ALA CB C 18.195 . 1 229 26 26 ALA N N 120.707 . 1 230 27 27 ASP H H 7.399 . 1 231 27 27 ASP HA H 4.598 . 1 232 27 27 ASP HB2 H 2.521 . 2 233 27 27 ASP HB3 H 2.775 . 2 234 27 27 ASP CA C 54.366 . 1 235 27 27 ASP CB C 41.429 . 1 236 27 27 ASP N N 115.207 . 1 237 28 28 GLY H H 7.933 . 1 238 28 28 GLY HA2 H 3.232 . 2 239 28 28 GLY HA3 H 4.135 . 2 240 28 28 GLY CA C 44.881 . 1 241 28 28 GLY N N 106.706 . 1 242 29 29 ASN H H 7.629 . 1 243 29 29 ASN HA H 4.845 . 1 244 29 29 ASN HB2 H 2.515 . 2 245 29 29 ASN HB3 H 2.750 . 2 246 29 29 ASN CA C 51.725 . 1 247 29 29 ASN CB C 39.825 . 1 248 29 29 ASN N N 118.207 . 1 249 30 30 TRP H H 8.562 . 1 250 30 30 TRP HA H 4.704 . 1 251 30 30 TRP HB2 H 2.846 . 2 252 30 30 TRP HB3 H 2.956 . 2 253 30 30 TRP HD1 H 7.255 . 1 254 30 30 TRP HE1 H 9.983 . 3 255 30 30 TRP HH2 H 6.950 . 1 256 30 30 TRP HZ2 H 7.410 . 4 257 30 30 TRP HZ3 H 6.812 . 4 258 30 30 TRP CA C 56.452 . 1 259 30 30 TRP CB C 29.694 . 1 260 30 30 TRP CD1 C 57.910 . 3 261 30 30 TRP CZ2 C 44.240 . 3 262 30 30 TRP N N 121.457 . 1 263 30 30 TRP NE1 N 129.013 . 1 264 31 31 VAL H H 9.122 . 1 265 31 31 VAL HA H 4.618 . 1 266 31 31 VAL HB H 2.300 . 1 267 31 31 VAL HG1 H 0.990 . 2 268 31 31 VAL HG2 H 0.960 . 2 269 31 31 VAL CA C 60.167 . 1 270 31 31 VAL CB C 34.828 . 1 271 31 31 VAL CG1 C 19.990 . 1 272 31 31 VAL CG2 C 21.870 . 1 273 31 31 VAL N N 122.957 . 1 274 32 32 THR H H 8.847 . 1 275 32 32 THR HA H 4.772 . 1 276 32 32 THR HB H 4.049 . 1 277 32 32 THR HG2 H 1.175 . 1 278 32 32 THR CA C 64.193 . 1 279 32 32 THR CB C 68.843 . 1 280 32 32 THR CG2 C 21.490 . 1 281 32 32 THR N N 121.957 . 1 282 33 33 SER H H 9.205 . 1 283 33 33 SER HA H 4.814 . 1 284 33 33 SER HB2 H 3.658 . 2 285 33 33 SER HB3 H 4.010 . 2 286 33 33 SER CA C 56.807 . 1 287 33 33 SER CB C 65.986 . 1 288 33 33 SER N N 123.458 . 1 289 34 34 GLU H H 7.962 . 1 290 34 34 GLU HA H 5.625 . 1 291 34 34 GLU HB2 H 1.776 . 2 292 34 34 GLU HB3 H 1.776 . 2 293 34 34 GLU HG2 H 2.020 . 2 294 34 34 GLU HG3 H 2.160 . 2 295 34 34 GLU CA C 54.109 . 1 296 34 34 GLU CB C 34.275 . 1 297 34 34 GLU CG C 36.490 . 1 298 34 34 GLU N N 120.207 . 1 299 35 35 LEU H H 9.215 . 1 300 35 35 LEU HA H 4.588 . 1 301 35 35 LEU HB2 H 1.286 . 2 302 35 35 LEU HB3 H 1.525 . 2 303 35 35 LEU HD1 H 1.515 . 2 304 35 35 LEU HD2 H 0.710 . 2 305 35 35 LEU CA C 54.048 . 1 306 35 35 LEU CB C 46.858 . 1 307 35 35 LEU CD1 C 27.115 . 1 308 35 35 LEU CD2 C 27.115 . 1 309 35 35 LEU N N 124.583 . 1 310 36 36 ASP H H 8.826 . 1 311 36 36 ASP HA H 4.833 . 1 312 36 36 ASP HB2 H 2.634 . 2 313 36 36 ASP HB3 H 2.964 . 2 314 36 36 ASP CA C 53.790 . 1 315 36 36 ASP CB C 40.290 . 1 316 36 36 ASP N N 125.958 . 1 317 37 37 LEU H H 9.831 . 1 318 37 37 LEU HA H 4.025 . 1 319 37 37 LEU HB2 H 1.458 . 2 320 37 37 LEU HB3 H 2.155 . 2 321 37 37 LEU HD1 H 0.665 . 2 322 37 37 LEU HD2 H 0.660 . 2 323 37 37 LEU HG H 1.750 . 1 324 37 37 LEU CA C 57.200 . 1 325 37 37 LEU CB C 42.047 . 1 326 37 37 LEU CD1 C 26.150 . 1 327 37 37 LEU CD2 C 22.250 . 1 328 37 37 LEU CG C 26.365 . 1 329 37 37 LEU N N 130.583 . 1 330 38 38 ASP H H 8.595 . 1 331 38 38 ASP HA H 5.342 . 1 332 38 38 ASP HB2 H 2.925 . 2 333 38 38 ASP HB3 H 3.115 . 2 334 38 38 ASP CA C 55.621 . 1 335 38 38 ASP CB C 39.487 . 1 336 38 38 ASP N N 116.332 . 1 337 39 39 THR H H 7.934 . 1 338 39 39 THR HA H 4.483 . 1 339 39 39 THR HB H 4.412 . 1 340 39 39 THR HG2 H 1.353 . 1 341 39 39 THR CA C 63.405 . 1 342 39 39 THR CB C 70.605 . 1 343 39 39 THR CG2 C 22.240 . 1 344 39 39 THR N N 107.956 . 1 345 40 40 ILE H H 7.160 . 1 346 40 40 ILE HA H 4.670 . 1 347 40 40 ILE HB H 1.641 . 1 348 40 40 ILE HD1 H 0.899 . 1 349 40 40 ILE HG12 H 1.100 . 1 350 40 40 ILE HG13 H 1.495 . 1 351 40 40 ILE HG2 H 0.899 . 1 352 40 40 ILE CA C 62.294 . 1 353 40 40 ILE CB C 41.654 . 1 354 40 40 ILE CD1 C 15.870 . 1 355 40 40 ILE CG2 C 19.240 . 1 356 40 40 ILE N N 112.957 . 1 357 41 41 ILE H H 7.726 . 1 358 41 41 ILE HA H 4.290 . 1 359 41 41 ILE HB H 1.380 . 1 360 41 41 ILE HD1 H -0.230 . 1 361 41 41 ILE HG12 H -0.100 . 1 362 41 41 ILE HG13 H 1.275 . 1 363 41 41 ILE HG2 H 0.115 . 1 364 41 41 ILE CA C 61.166 . 1 365 41 41 ILE CB C 39.561 . 1 366 41 41 ILE CD1 C 13.000 . 1 367 41 41 ILE CG1 C 28.240 . 1 368 41 41 ILE CG2 C 18.500 . 1 369 41 41 ILE N N 121.707 . 1 370 42 42 GLY H H 8.382 . 1 371 42 42 GLY HA2 H 3.553 . 2 372 42 42 GLY HA3 H 4.485 . 2 373 42 42 GLY CA C 43.688 . 1 374 42 42 GLY N N 110.581 . 1 375 43 43 ASN H H 8.950 . 1 376 43 43 ASN HA H 4.913 . 1 377 43 43 ASN HB2 H 2.200 . 2 378 43 43 ASN HB3 H 2.888 . 2 379 43 43 ASN HD21 H 8.069 . 2 380 43 43 ASN HD22 H 7.725 . 2 381 43 43 ASN CA C 50.773 . 1 382 43 43 ASN CB C 39.174 . 1 383 43 43 ASN N N 116.957 . 1 384 43 43 ASN ND2 N 110.395 . 1 385 44 44 ASN H H 9.086 . 1 386 44 44 ASN HA H 4.910 . 1 387 44 44 ASN HB2 H 2.345 . 2 388 44 44 ASN HB3 H 2.857 . 2 389 44 44 ASN CA C 50.982 . 1 390 44 44 ASN CB C 39.102 . 1 391 44 44 ASN N N 123.708 . 1 392 44 44 ASN ND2 N 109.858 . 1 393 45 45 ASP H H 9.900 . 1 394 45 45 ASP HA H 4.379 . 1 395 45 45 ASP HB2 H 2.385 . 2 396 45 45 ASP HB3 H 3.056 . 2 397 45 45 ASP CA C 54.903 . 1 398 45 45 ASP CB C 39.385 . 1 399 46 46 GLY H H 8.512 . 1 400 46 46 GLY HA2 H 3.059 . 2 401 46 46 GLY HA3 H 3.658 . 2 402 46 46 GLY CA C 45.841 . 1 403 46 46 GLY N N 106.456 . 1 404 47 47 HIS H H 7.269 . 1 405 47 47 HIS HA H 4.495 . 1 406 47 47 HIS HB2 H 2.315 . 2 407 47 47 HIS HB3 H 3.127 . 2 408 47 47 HIS CA C 54.461 . 1 409 47 47 HIS CB C 31.693 . 1 410 47 47 HIS N N 116.207 . 1 411 48 48 PHE H H 8.556 . 1 412 48 48 PHE HA H 4.393 . 1 413 48 48 PHE HB2 H 2.256 . 2 414 48 48 PHE HB3 H 2.572 . 2 415 48 48 PHE HD1 H 6.705 . 3 416 48 48 PHE HE1 H 6.500 . 3 417 48 48 PHE CA C 60.066 . 1 418 48 48 PHE CB C 39.567 . 1 419 48 48 PHE CD1 C 62.005 . 3 420 48 48 PHE CE1 C 61.800 . 3 421 48 48 PHE N N 121.457 . 1 422 49 49 GLN H H 8.690 . 1 423 49 49 GLN HA H 4.754 . 1 424 49 49 GLN HB2 H 1.734 . 2 425 49 49 GLN HB3 H 1.734 . 2 426 49 49 GLN HG2 H 2.075 . 2 427 49 49 GLN HG3 H 2.210 . 2 428 49 49 GLN CA C 53.766 . 1 429 49 49 GLN CB C 31.865 . 1 430 49 49 GLN N N 123.082 . 1 431 50 50 TRP H H 9.268 . 1 432 50 50 TRP HA H 4.744 . 1 433 50 50 TRP HB2 H 3.211 . 2 434 50 50 TRP HB3 H 3.341 . 2 435 50 50 TRP HD1 H 7.411 . 1 436 50 50 TRP HE1 H 10.193 . 3 437 50 50 TRP HE3 H 7.149 . 3 438 50 50 TRP HH2 H 6.880 . 1 439 50 50 TRP HZ2 H 8.080 . 4 440 50 50 TRP HZ3 H 6.550 . 4 441 50 50 TRP CA C 58.980 . 1 442 50 50 TRP CB C 30.049 . 1 443 50 50 TRP CD1 C 57.360 . 3 444 50 50 TRP CE3 C 50.120 . 3 445 50 50 TRP CH2 C 52.990 . 1 446 50 50 TRP CZ2 C 44.239 . 3 447 50 50 TRP CZ3 C 50.120 . 3 448 50 50 TRP N N 132.208 . 1 449 50 50 TRP NE1 N 129.207 . 1 450 51 51 GLY H H 9.691 . 1 451 51 51 GLY HA2 H 3.745 . 2 452 51 51 GLY HA3 H 4.460 . 2 453 51 51 GLY CA C 45.380 . 1 454 51 51 GLY N N 114.207 . 1 455 52 52 GLY H H 7.054 . 1 456 52 52 GLY HA2 H 3.264 . 2 457 52 52 GLY HA3 H 4.275 . 2 458 52 52 GLY CA C 44.050 . 1 459 52 52 GLY N N 107.331 . 1 460 53 53 GLN H H 7.831 . 1 461 53 53 GLN HA H 4.675 . 1 462 53 53 GLN HB2 H 1.762 . 2 463 53 53 GLN HB3 H 2.048 . 2 464 53 53 GLN HG2 H 2.010 . 2 465 53 53 GLN HG3 H 2.210 . 2 466 53 53 GLN CA C 54.611 . 1 467 53 53 GLN CB C 33.892 . 1 468 53 53 GLN N N 109.456 . 1 469 54 54 ASN H H 9.909 . 1 470 54 54 ASN HA H 4.344 . 1 471 54 54 ASN HB2 H 2.892 . 2 472 54 54 ASN HB3 H 3.025 . 2 473 54 54 ASN CA C 54.568 . 1 474 54 54 ASN CB C 36.114 . 1 475 54 54 ASN N N 112.957 . 1 476 55 55 PHE H H 8.382 . 1 477 55 55 PHE HA H 4.230 . 1 478 55 55 PHE HB2 H 2.531 . 2 479 55 55 PHE HB3 H 2.766 . 2 480 55 55 PHE CA C 61.030 . 1 481 55 55 PHE CB C 37.298 . 1 482 55 55 PHE N N 119.832 . 1 483 56 56 THR H H 8.285 . 1 484 56 56 THR HA H 3.057 . 1 485 56 56 THR HB H 3.886 . 1 486 56 56 THR HG2 H 0.378 . 1 487 56 56 THR CA C 65.311 . 1 488 56 56 THR CB C 68.796 . 1 489 56 56 THR CG2 C 20.740 . 1 490 56 56 THR N N 110.582 . 1 491 57 57 GLU H H 7.274 . 1 492 57 57 GLU HA H 4.069 . 1 493 57 57 GLU HB2 H 2.125 . 2 494 57 57 GLU HB3 H 2.125 . 2 495 57 57 GLU HG2 H 2.310 . 2 496 57 57 GLU HG3 H 2.310 . 2 497 57 57 GLU CA C 58.361 . 1 498 57 57 GLU CB C 30.084 . 1 499 57 57 GLU CG C 36.500 . 1 500 57 57 GLU N N 118.707 . 1 501 58 58 THR H H 7.604 . 1 502 58 58 THR HA H 4.578 . 1 503 58 58 THR HB H 4.441 . 1 504 58 58 THR HG2 H 1.130 . 1 505 58 58 THR CA C 59.519 . 1 506 58 58 THR CB C 67.791 . 1 507 58 58 THR CG2 C 21.700 . 1 508 58 58 THR N N 107.206 . 1 509 59 59 ALA H H 6.974 . 1 510 59 59 ALA HA H 5.800 . 1 511 59 59 ALA HB H 1.250 . 1 512 59 59 ALA CA C 49.759 . 1 513 59 59 ALA CB C 24.638 . 1 514 59 59 ALA N N 120.957 . 1 515 60 60 GLU H H 9.174 . 1 516 60 60 GLU HA H 4.591 . 1 517 60 60 GLU HB2 H 1.447 . 2 518 60 60 GLU HB3 H 1.813 . 2 519 60 60 GLU HG2 H 1.890 . 2 520 60 60 GLU HG3 H 2.020 . 2 521 60 60 GLU CA C 54.127 . 1 522 60 60 GLU CB C 33.894 . 1 523 60 60 GLU CG C 36.110 . 1 524 60 60 GLU N N 118.207 . 1 525 61 61 ASP H H 8.849 . 1 526 61 61 ASP HA H 4.135 . 1 527 61 61 ASP HB2 H 2.345 . 2 528 61 61 ASP HB3 H 2.865 . 2 529 61 61 ASP CA C 54.410 . 1 530 61 61 ASP CB C 39.380 . 1 531 61 61 ASP N N 119.832 . 1 532 62 62 ILE H H 8.349 . 1 533 62 62 ILE HA H 4.572 . 1 534 62 62 ILE HB H 1.710 . 1 535 62 62 ILE HD1 H 0.835 . 1 536 62 62 ILE HG12 H 0.835 . 1 537 62 62 ILE HG13 H 1.575 . 1 538 62 62 ILE HG2 H 1.060 . 1 539 62 62 ILE CA C 62.633 . 1 540 62 62 ILE CB C 38.081 . 1 541 62 62 ILE CD1 C 14.745 . 1 542 62 62 ILE CG1 C 28.615 . 1 543 62 62 ILE CG2 C 18.870 . 1 544 62 62 ILE N N 120.107 . 1 545 63 63 ARG H H 9.729 . 1 546 63 63 ARG HA H 4.705 . 1 547 63 63 ARG HB2 H 1.699 . 2 548 63 63 ARG HB3 H 1.811 . 2 549 63 63 ARG HD2 H 2.942 . 2 550 63 63 ARG HD3 H 3.285 . 2 551 63 63 ARG HE H 7.055 . 1 552 63 63 ARG HG2 H 1.408 . 2 553 63 63 ARG HG3 H 1.665 . 2 554 63 63 ARG CA C 55.163 . 1 555 63 63 ARG CB C 33.643 . 1 556 63 63 ARG CD C 43.985 . 1 557 63 63 ARG CG C 26.365 . 1 558 63 63 ARG N N 128.708 . 1 559 63 63 ARG NE N 118.455 . 1 560 64 64 PHE H H 8.743 . 1 561 64 64 PHE HA H 5.428 . 1 562 64 64 PHE HB2 H 2.840 . 2 563 64 64 PHE HB3 H 3.055 . 2 564 64 64 PHE HE1 H 6.999 . 3 565 64 64 PHE CA C 55.109 . 1 566 64 64 PHE CB C 43.376 . 1 567 64 64 PHE CE1 C 62.000 . 3 568 64 64 PHE N N 121.582 . 1 569 65 65 HIS H H 8.395 . 1 570 65 65 HIS HA H 4.865 . 1 571 65 65 HIS HB2 H 3.030 . 2 572 65 65 HIS HB3 H 3.030 . 2 573 65 65 HIS CA C 51.285 . 1 574 65 65 HIS CB C 31.282 . 1 575 65 65 HIS N N 128.083 . 1 576 66 66 PRO HA H 3.743 . 1 577 66 66 PRO HB2 H 1.875 . 2 578 66 66 PRO HB3 H 2.239 . 2 579 66 66 PRO HD2 H 3.025 . 2 580 66 66 PRO HD3 H 3.565 . 2 581 66 66 PRO HG2 H 1.840 . 2 582 66 66 PRO HG3 H 1.939 . 2 583 66 66 PRO CA C 63.747 . 1 584 66 66 PRO CB C 32.871 . 1 585 66 66 PRO CD C 50.730 . 1 586 66 66 PRO CG C 26.740 . 1 587 67 67 LYS H H 8.243 . 1 588 67 67 LYS HA H 3.870 . 1 589 67 67 LYS HB2 H 1.537 . 2 590 67 67 LYS HB3 H 1.537 . 2 591 67 67 LYS HD2 H 1.595 . 2 592 67 67 LYS HD3 H 1.595 . 2 593 67 67 LYS HE2 H 2.910 . 2 594 67 67 LYS HE3 H 2.910 . 2 595 67 67 LYS HG2 H 1.190 . 2 596 67 67 LYS HG3 H 1.190 . 2 597 67 67 LYS CA C 54.341 . 1 598 67 67 LYS CB C 33.963 . 1 599 67 67 LYS CD C 29.740 . 1 600 67 67 LYS CE C 42.110 . 1 601 67 67 LYS CG C 24.865 . 1 602 67 67 LYS N N 118.957 . 1 603 68 68 GLU H H 8.978 . 1 604 68 68 GLU HA H 4.110 . 1 605 68 68 GLU HB2 H 1.900 . 2 606 68 68 GLU HB3 H 2.043 . 2 607 68 68 GLU HG2 H 2.050 . 2 608 68 68 GLU HG3 H 2.090 . 2 609 68 68 GLU CA C 57.308 . 1 610 68 68 GLU CB C 31.197 . 1 611 68 68 GLU CG C 37.610 . 1 612 68 68 GLU N N 125.958 . 1 613 69 69 GLY H H 8.665 . 1 614 69 69 GLY HA2 H 3.878 . 2 615 69 69 GLY HA3 H 4.141 . 2 616 69 69 GLY CA C 44.786 . 1 617 69 69 GLY N N 113.081 . 1 618 70 70 ALA H H 8.625 . 1 619 70 70 ALA HA H 4.131 . 1 620 70 70 ALA HB H 1.404 . 1 621 70 70 ALA CA C 54.311 . 1 622 70 70 ALA CB C 18.285 . 1 623 70 70 ALA N N 124.208 . 1 624 71 71 ALA H H 8.434 . 1 625 71 71 ALA HA H 4.349 . 1 626 71 71 ALA HB H 1.419 . 1 627 71 71 ALA CA C 51.948 . 1 628 71 71 ALA CB C 18.375 . 1 629 71 71 ALA N N 117.457 . 1 630 72 72 GLU H H 7.919 . 1 631 72 72 GLU HA H 3.268 . 1 632 72 72 GLU HB2 H 1.782 . 2 633 72 72 GLU HB3 H 2.120 . 2 634 72 72 GLU HG2 H 2.005 . 2 635 72 72 GLU HG3 H 2.220 . 2 636 72 72 GLU CA C 57.031 . 1 637 72 72 GLU CB C 27.906 . 1 638 72 72 GLU CG C 36.860 . 1 639 72 72 GLU N N 117.582 . 1 640 73 73 GLN H H 7.905 . 1 641 73 73 GLN HA H 4.623 . 1 642 73 73 GLN HB2 H 1.755 . 2 643 73 73 GLN HB3 H 1.755 . 2 644 73 73 GLN CA C 52.737 . 1 645 73 73 GLN CB C 30.604 . 1 646 73 73 GLN N N 118.457 . 1 647 74 74 PRO HA H 4.879 . 1 648 74 74 PRO HB2 H 2.188 . 2 649 74 74 PRO HB3 H 2.354 . 2 650 74 74 PRO HD2 H 3.555 . 2 651 74 74 PRO HD3 H 3.700 . 2 652 74 74 PRO HG2 H 1.975 . 2 653 74 74 PRO HG3 H 2.435 . 2 654 74 74 PRO CA C 61.589 . 1 655 74 74 PRO CB C 31.614 . 1 656 74 74 PRO CD C 49.235 . 1 657 74 74 PRO CG C 27.865 . 1 658 75 75 ILE H H 8.305 . 1 659 75 75 ILE HA H 4.722 . 1 660 75 75 ILE HB H 1.831 . 1 661 75 75 ILE HD1 H 0.765 . 1 662 75 75 ILE HG12 H 1.285 . 1 663 75 75 ILE HG13 H 1.365 . 1 664 75 75 ILE HG2 H 0.760 . 1 665 75 75 ILE CA C 58.652 . 1 666 75 75 ILE CB C 39.509 . 1 667 75 75 ILE CD1 C 17.745 . 1 668 75 75 ILE CG1 C 26.740 . 1 669 75 75 ILE CG2 C 17.745 . 1 670 75 75 ILE N N 125.958 . 1 671 76 76 LEU H H 8.830 . 1 672 76 76 LEU HA H 4.998 . 1 673 76 76 LEU HB2 H 1.058 . 2 674 76 76 LEU HB3 H 1.583 . 2 675 76 76 LEU HD1 H 0.750 . 2 676 76 76 LEU HD2 H 0.195 . 2 677 76 76 LEU HG H 1.305 . 1 678 76 76 LEU CA C 53.761 . 1 679 76 76 LEU CB C 45.005 . 1 680 76 76 LEU CD1 C 25.715 . 1 681 76 76 LEU CD2 C 25.615 . 1 682 76 76 LEU CG C 27.150 . 1 683 76 76 LEU N N 131.458 . 1 684 77 77 ARG H H 9.187 . 1 685 77 77 ARG HA H 5.554 . 1 686 77 77 ARG HB2 H 1.450 . 2 687 77 77 ARG HB3 H 1.847 . 2 688 77 77 ARG HD2 H 2.875 . 2 689 77 77 ARG HD3 H 3.125 . 2 690 77 77 ARG HE H 8.125 . 1 691 77 77 ARG HG2 H 1.478 . 2 692 77 77 ARG HG3 H 1.615 . 2 693 77 77 ARG CA C 54.301 . 1 694 77 77 ARG CB C 34.020 . 1 695 77 77 ARG CD C 43.235 . 1 696 77 77 ARG CG C 28.615 . 1 697 77 77 ARG N N 125.208 . 1 698 77 77 ARG NE N 117.645 . 1 699 78 78 ALA H H 8.678 . 1 700 78 78 ALA HA H 4.772 . 1 701 78 78 ALA HB H 1.410 . 1 702 78 78 ALA CA C 51.510 . 1 703 78 78 ALA CB C 23.552 . 1 704 78 78 ALA N N 118.707 . 1 705 79 79 ARG H H 8.690 . 1 706 79 79 ARG HA H 5.067 . 1 707 79 79 ARG HB2 H 1.445 . 2 708 79 79 ARG HB3 H 1.591 . 2 709 79 79 ARG HD2 H 3.070 . 2 710 79 79 ARG HD3 H 3.125 . 2 711 79 79 ARG HE H 7.412 . 1 712 79 79 ARG HG2 H 1.475 . 2 713 79 79 ARG HG3 H 1.625 . 2 714 79 79 ARG CA C 55.147 . 1 715 79 79 ARG CB C 30.718 . 1 716 79 79 ARG CD C 43.985 . 1 717 79 79 ARG CG C 28.235 . 1 718 79 79 ARG N N 118.832 . 1 719 79 79 ARG NE N 115.145 . 1 720 80 80 LEU H H 8.598 . 1 721 80 80 LEU HA H 4.915 . 1 722 80 80 LEU HB2 H 0.955 . 2 723 80 80 LEU HB3 H 1.315 . 2 724 80 80 LEU HD1 H -0.690 . 2 725 80 80 LEU HD2 H 0.360 . 2 726 80 80 LEU HG H 0.926 . 1 727 80 80 LEU CA C 52.975 . 1 728 80 80 LEU CB C 43.665 . 1 729 80 80 LEU CD1 C 23.750 . 1 730 80 80 LEU CD2 C 22.620 . 1 731 80 80 LEU CG C 26.000 . 1 732 80 80 LEU N N 122.707 . 1 733 81 81 ARG H H 8.010 . 1 734 81 81 ARG HA H 3.625 . 1 735 81 81 ARG HB2 H 0.879 . 2 736 81 81 ARG HB3 H 1.232 . 2 737 81 81 ARG HD2 H 2.795 . 2 738 81 81 ARG HD3 H 2.870 . 2 739 81 81 ARG HE H 6.980 . 1 740 81 81 ARG HG2 H 0.370 . 2 741 81 81 ARG HG3 H 1.335 . 2 742 81 81 ARG CA C 55.978 . 1 743 81 81 ARG CB C 31.721 . 1 744 81 81 ARG CD C 43.985 . 1 745 81 81 ARG CG C 26.740 . 1 746 81 81 ARG N N 124.333 . 1 747 81 81 ARG NE N 116.085 . 1 748 82 82 ASP H H 8.981 . 1 749 82 82 ASP HA H 4.541 . 1 750 82 82 ASP HB2 H 2.444 . 2 751 82 82 ASP HB3 H 3.495 . 2 752 82 82 ASP CA C 52.482 . 1 753 82 82 ASP CB C 41.685 . 1 754 82 82 ASP N N 127.458 . 1 755 83 83 CYS H H 9.217 . 1 756 83 83 CYS HA H 4.182 . 1 757 83 83 CYS HB2 H 2.738 . 2 758 83 83 CYS HB3 H 3.066 . 2 759 83 83 CYS CA C 62.128 . 1 760 83 83 CYS CB C 26.932 . 1 761 83 83 CYS N N 115.956 . 1 762 84 84 ASN H H 8.312 . 1 763 84 84 ASN HA H 4.820 . 1 764 84 84 ASN HB2 H 2.789 . 2 765 84 84 ASN HB3 H 2.973 . 2 766 84 84 ASN CA C 52.980 . 1 767 84 84 ASN CB C 39.295 . 1 768 84 84 ASN N N 118.707 . 1 769 85 85 GLY H H 7.985 . 1 770 85 85 GLY HA2 H 3.231 . 2 771 85 85 GLY HA3 H 4.178 . 2 772 85 85 GLY CA C 45.160 . 1 773 85 85 GLY N N 108.081 . 1 774 86 86 GLU H H 8.143 . 1 775 86 86 GLU HA H 4.328 . 1 776 86 86 GLU HB2 H 1.854 . 2 777 86 86 GLU HB3 H 2.005 . 2 778 86 86 GLU HG2 H 1.885 . 2 779 86 86 GLU HG3 H 2.155 . 2 780 86 86 GLU CA C 55.262 . 1 781 86 86 GLU CB C 30.670 . 1 782 86 86 GLU CG C 36.110 . 1 783 86 86 GLU N N 122.457 . 1 784 87 87 PHE H H 8.764 . 1 785 87 87 PHE HA H 4.768 . 1 786 87 87 PHE HB2 H 2.415 . 2 787 87 87 PHE HB3 H 2.778 . 2 788 87 87 PHE CA C 58.414 . 1 789 87 87 PHE CB C 41.828 . 1 790 87 87 PHE N N 121.607 . 1 791 88 88 HIS H H 8.289 . 1 792 88 88 HIS HA H 4.690 . 1 793 88 88 HIS HB2 H 2.847 . 2 794 88 88 HIS HB3 H 2.926 . 2 795 88 88 HIS CA C 53.983 . 1 796 88 88 HIS CB C 31.317 . 1 797 88 88 HIS N N 116.082 . 1 798 89 89 ASP H H 9.049 . 1 799 89 89 ASP HA H 4.859 . 1 800 89 89 ASP HB2 H 2.556 . 2 801 89 89 ASP HB3 H 2.720 . 2 802 89 89 ASP CA C 55.830 . 1 803 89 89 ASP CB C 41.081 . 1 804 89 89 ASP N N 125.958 . 1 805 90 90 ARG H H 9.039 . 1 806 90 90 ARG HA H 4.936 . 1 807 90 90 ARG HB2 H 1.592 . 2 808 90 90 ARG HB3 H 2.034 . 2 809 90 90 ARG HD2 H 3.155 . 2 810 90 90 ARG HD3 H 3.620 . 2 811 90 90 ARG HE H 7.055 . 1 812 90 90 ARG HG2 H 1.520 . 2 813 90 90 ARG HG3 H 1.705 . 2 814 90 90 ARG CA C 53.810 . 1 815 90 90 ARG CB C 35.473 . 1 816 90 90 ARG CD C 43.235 . 1 817 90 90 ARG CG C 25.620 . 1 818 90 90 ARG N N 125.208 . 1 819 90 90 ARG NE N 117.205 . 1 820 91 91 ASP H H 8.568 . 1 821 91 91 ASP HA H 5.855 . 1 822 91 91 ASP HB2 H 2.409 . 2 823 91 91 ASP HB3 H 2.555 . 2 824 91 91 ASP CA C 52.628 . 1 825 91 91 ASP CB C 45.205 . 1 826 91 91 ASP N N 117.958 . 1 827 92 92 VAL H H 9.041 . 1 828 92 92 VAL HA H 4.396 . 1 829 92 92 VAL HB H 1.418 . 1 830 92 92 VAL HG1 H 0.595 . 2 831 92 92 VAL HG2 H 0.595 . 2 832 92 92 VAL CA C 60.483 . 1 833 92 92 VAL CB C 34.315 . 1 834 92 92 VAL CG1 C 21.490 . 1 835 92 92 VAL CG2 C 21.490 . 1 836 92 92 VAL N N 119.082 . 1 837 93 93 ASN H H 8.400 . 1 838 93 93 ASN HA H 4.736 . 1 839 93 93 ASN HB2 H 2.914 . 2 840 93 93 ASN HB3 H 2.914 . 2 841 93 93 ASN CA C 52.401 . 1 842 93 93 ASN CB C 38.780 . 1 843 93 93 ASN N N 126.333 . 1 844 94 94 LEU H H 9.049 . 1 845 94 94 LEU HA H 4.813 . 1 846 94 94 LEU HB2 H 2.057 . 2 847 94 94 LEU HB3 H 2.057 . 2 848 94 94 LEU HD1 H 0.670 . 2 849 94 94 LEU HD2 H 0.670 . 2 850 94 94 LEU HG H 0.830 . 1 851 94 94 LEU CA C 53.876 . 1 852 94 94 LEU CB C 40.397 . 1 853 94 94 LEU CD1 C 23.000 . 1 854 94 94 LEU CD2 C 23.000 . 1 855 94 94 LEU CG C 27.115 . 1 856 94 94 LEU N N 125.876 . 1 857 95 95 ASN H H 9.096 . 1 858 95 95 ASN HA H 4.536 . 1 859 95 95 ASN HB2 H 2.923 . 2 860 95 95 ASN HB3 H 3.195 . 2 861 95 95 ASN HD21 H 7.401 . 2 862 95 95 ASN HD22 H 6.758 . 2 863 95 95 ASN CA C 54.271 . 1 864 95 95 ASN CB C 37.228 . 1 865 95 95 ASN N N 117.832 . 1 866 95 95 ASN ND2 N 109.082 . 1 867 96 96 ARG H H 6.319 . 1 868 96 96 ARG HA H 4.223 . 1 869 96 96 ARG HB2 H 0.073 . 2 870 96 96 ARG HB3 H 1.575 . 2 871 96 96 ARG HD2 H 2.045 . 2 872 96 96 ARG HD3 H 2.585 . 2 873 96 96 ARG HE H 7.775 . 1 874 96 96 ARG HG2 H 0.755 . 2 875 96 96 ARG HG3 H 0.950 . 2 876 96 96 ARG CA C 55.714 . 1 877 96 96 ARG CB C 29.058 . 1 878 96 96 ARG CD C 40.985 . 1 879 96 96 ARG CG C 25.990 . 1 880 96 96 ARG N N 115.207 . 1 881 96 96 ARG NE N 115.645 . 1 882 97 97 ILE H H 7.897 . 1 883 97 97 ILE HA H 4.281 . 1 884 97 97 ILE HB H 2.089 . 1 885 97 97 ILE HD1 H 0.915 . 1 886 97 97 ILE HG12 H 0.909 . 1 887 97 97 ILE HG13 H 1.795 . 1 888 97 97 ILE HG2 H 0.585 . 1 889 97 97 ILE CA C 61.474 . 1 890 97 97 ILE CB C 37.800 . 1 891 97 97 ILE CD1 C 14.745 . 1 892 97 97 ILE CG1 C 28.990 . 1 893 97 97 ILE CG2 C 18.870 . 1 894 97 97 ILE N N 119.957 . 1 895 98 98 GLN H H 9.106 . 1 896 98 98 GLN HA H 4.612 . 1 897 98 98 GLN HB2 H 1.583 . 2 898 98 98 GLN HB3 H 1.999 . 2 899 98 98 GLN CA C 53.889 . 1 900 98 98 GLN CB C 31.671 . 1 901 98 98 GLN N N 125.458 . 1 902 99 99 ASN H H 8.747 . 1 903 99 99 ASN HA H 5.155 . 1 904 99 99 ASN HB2 H 2.477 . 2 905 99 99 ASN HB3 H 2.799 . 2 906 99 99 ASN HD21 H 7.703 . 2 907 99 99 ASN HD22 H 7.537 . 2 908 99 99 ASN CA C 51.146 . 1 909 99 99 ASN CB C 38.710 . 1 910 99 99 ASN N N 117.707 . 1 911 99 99 ASN ND2 N 106.645 . 1 912 100 100 VAL H H 9.158 . 1 913 100 100 VAL HA H 4.117 . 1 914 100 100 VAL HB H 1.915 . 1 915 100 100 VAL HG1 H 0.735 . 2 916 100 100 VAL HG2 H 0.830 . 2 917 100 100 VAL CA C 61.245 . 1 918 100 100 VAL CB C 31.700 . 1 919 100 100 VAL CG1 C 20.745 . 1 920 100 100 VAL CG2 C 20.745 . 1 921 100 100 VAL N N 127.333 . 1 922 101 101 ASN H H 8.969 . 1 923 101 101 ASN HA H 4.310 . 1 924 101 101 ASN HB2 H 2.553 . 2 925 101 101 ASN HB3 H 3.182 . 2 926 101 101 ASN CA C 53.682 . 1 927 101 101 ASN CB C 37.367 . 1 928 101 101 ASN N N 125.207 . 1 929 102 102 GLY H H 8.466 . 1 930 102 102 GLY HA2 H 3.115 . 2 931 102 102 GLY HA3 H 3.926 . 2 932 102 102 GLY CA C 45.384 . 1 933 102 102 GLY N N 106.581 . 1 934 103 103 ARG H H 7.333 . 1 935 103 103 ARG HA H 4.578 . 1 936 103 103 ARG HB2 H 1.699 . 2 937 103 103 ARG HB3 H 1.699 . 2 938 103 103 ARG HD2 H 3.175 . 2 939 103 103 ARG HD3 H 3.175 . 2 940 103 103 ARG HE H 7.201 . 1 941 103 103 ARG HG2 H 1.520 . 2 942 103 103 ARG HG3 H 1.605 . 2 943 103 103 ARG CA C 53.952 . 1 944 103 103 ARG CB C 32.981 . 1 945 103 103 ARG CD C 43.610 . 1 946 103 103 ARG CG C 27.490 . 1 947 103 103 ARG N N 118.857 . 1 948 103 103 ARG NE N 117.085 . 1 949 104 104 LEU H H 8.131 . 1 950 104 104 LEU HA H 4.873 . 1 951 104 104 LEU HB2 H 0.799 . 2 952 104 104 LEU HB3 H 1.499 . 2 953 104 104 LEU HD1 H 0.406 . 2 954 104 104 LEU HD2 H 0.310 . 2 955 104 104 LEU CA C 53.998 . 1 956 104 104 LEU CB C 43.698 . 1 957 104 104 LEU CD1 C 25.720 . 1 958 104 104 LEU CD2 C 23.740 . 1 959 104 104 LEU N N 123.457 . 1 960 105 105 VAL H H 9.022 . 1 961 105 105 VAL HA H 4.410 . 1 962 105 105 VAL HB H 1.854 . 1 963 105 105 VAL HG1 H 0.825 . 2 964 105 105 VAL HG2 H 0.835 . 2 965 105 105 VAL CA C 60.655 . 1 966 105 105 VAL CB C 36.935 . 1 967 105 105 VAL CG1 C 21.120 . 1 968 105 105 VAL CG2 C 21.120 . 1 969 105 105 VAL N N 121.333 . 1 970 106 106 PHE H H 8.759 . 1 971 106 106 PHE HA H 4.918 . 1 972 106 106 PHE HB2 H 2.999 . 2 973 106 106 PHE HB3 H 2.999 . 2 974 106 106 PHE CA C 56.920 . 1 975 106 106 PHE CB C 41.611 . 1 976 106 106 PHE N N 126.208 . 1 977 107 107 GLN H H 7.612 . 1 978 107 107 GLN CA C 57.078 . 1 979 107 107 GLN CB C 31.554 . 1 980 107 107 GLN N N 131.708 . 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 256 257 '439,440' stop_ save_