data_5786 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Neural Cadherin Prodomain ; _BMRB_accession_number 5786 _BMRB_flat_file_name bmr5786.str _Entry_type original _Submission_date 2003-04-28 _Accession_date 2003-04-29 _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 Koch A. W. . 2 Farooq A. . . 3 Shan W. . . 4 Gruzglin G. . . 5 Zeng L. . . 6 Colman D. R. . 7 Zhou M.-M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 517 "13C chemical shifts" 416 "15N chemical shifts" 118 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-02-11 original author . stop_ _Original_release_date 2004-02-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Letter to the Editor: 1H, 15N and 13C resonance assignments for the N-cadherin prodomain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14739643 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Koch Alexander W. . 2 Farooq Amjad . . 3 Zeng Lei . . 4 Colman David R. . 5 Zhou M.-M. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 28 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 87 _Page_last 88 _Year 2004 _Details . loop_ _Keyword 'beta sandwich' 'cadherin-like domain' N-cadherin prodomain stop_ save_ ################################## # Molecular system description # ################################## save_N-cadherin _Saveframe_category molecular_system _Mol_system_name 'Neural cadherin' _Abbreviation_common N-cadherin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'N-cadherin, prodomain' $NPro 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_NPro _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'N-cadherin prodomain' _Abbreviation_common NPro _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 159 _Mol_residue_sequence ; GHHHHHHHHHHSSGHIDDDD KHMEASGEIALCKTGFPEDV YSAVLPKDVHEGQPLLNVKF SNCNRKRKVQYESSEPADFK VDEDGTVYAVRSFPLTAEQA KFLIYAQDKETQEKWQVAVN LSREPTLTEEPMKEPHEIEE IVFPRQLAKHSGALQRQKR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 HIS 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 HIS 12 SER 13 SER 14 GLY 15 HIS 16 ILE 17 ASP 18 ASP 19 ASP 20 ASP 21 LYS 22 HIS 23 MET 24 GLU 25 ALA 26 SER 27 GLY 28 GLU 29 ILE 30 ALA 31 LEU 32 CYS 33 LYS 34 THR 35 GLY 36 PHE 37 PRO 38 GLU 39 ASP 40 VAL 41 TYR 42 SER 43 ALA 44 VAL 45 LEU 46 PRO 47 LYS 48 ASP 49 VAL 50 HIS 51 GLU 52 GLY 53 GLN 54 PRO 55 LEU 56 LEU 57 ASN 58 VAL 59 LYS 60 PHE 61 SER 62 ASN 63 CYS 64 ASN 65 ARG 66 LYS 67 ARG 68 LYS 69 VAL 70 GLN 71 TYR 72 GLU 73 SER 74 SER 75 GLU 76 PRO 77 ALA 78 ASP 79 PHE 80 LYS 81 VAL 82 ASP 83 GLU 84 ASP 85 GLY 86 THR 87 VAL 88 TYR 89 ALA 90 VAL 91 ARG 92 SER 93 PHE 94 PRO 95 LEU 96 THR 97 ALA 98 GLU 99 GLN 100 ALA 101 LYS 102 PHE 103 LEU 104 ILE 105 TYR 106 ALA 107 GLN 108 ASP 109 LYS 110 GLU 111 THR 112 GLN 113 GLU 114 LYS 115 TRP 116 GLN 117 VAL 118 ALA 119 VAL 120 ASN 121 LEU 122 SER 123 ARG 124 GLU 125 PRO 126 THR 127 LEU 128 THR 129 GLU 130 GLU 131 PRO 132 MET 133 LYS 134 GLU 135 PRO 136 HIS 137 GLU 138 ILE 139 GLU 140 GLU 141 ILE 142 VAL 143 PHE 144 PRO 145 ARG 146 GLN 147 LEU 148 ALA 149 LYS 150 HIS 151 SER 152 GLY 153 ALA 154 LEU 155 GLN 156 ARG 157 GLN 158 LYS 159 ARG 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 $NPro mouse 10090 Eukaryota Metazoa Mus musculus 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 $NPro '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 $NPro 1 mM '[U-13C; U-15N]' Phosphate 50 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Task processing stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version . loop_ _Task 'structure solution' stop_ _Details . save_ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version . loop_ _Task collection stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 n/a pressure 1 . atm temperature 303 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'N-cadherin, prodomain' _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 . 24 GLU H H 8.48 0.03 1 2 . 24 GLU HA H 4.29 0.03 1 3 . 24 GLU HB2 H 1.93 0.03 1 4 . 24 GLU HB3 H 2.06 0.03 1 5 . 24 GLU HG3 H 2.28 0.03 1 6 . 24 GLU CA C 56.56 0.3 1 7 . 24 GLU CB C 29.50 0.3 1 8 . 24 GLU CG C 35.85 0.3 1 9 . 24 GLU N N 122.31 0.3 1 10 . 25 ALA H H 8.36 0.03 1 11 . 25 ALA HA H 4.29 0.03 1 12 . 25 ALA HB H 1.41 0.03 1 13 . 25 ALA CA C 52.53 0.3 1 14 . 25 ALA CB C 18.86 0.3 1 15 . 25 ALA N N 125.17 0.3 1 16 . 26 SER H H 8.26 0.03 1 17 . 26 SER HA H 4.45 0.03 1 18 . 26 SER HB3 H 3.90 0.03 1 19 . 26 SER CA C 58.44 0.3 1 20 . 26 SER CB C 63.68 0.3 1 21 . 26 SER N N 114.88 0.3 1 22 . 27 GLY H H 8.35 0.03 1 23 . 27 GLY HA3 H 3.98 0.03 1 24 . 27 GLY CA C 45.21 0.3 1 25 . 27 GLY N N 110.64 0.3 1 26 . 28 GLU H H 8.20 0.03 1 27 . 28 GLU HA H 4.29 0.03 1 28 . 28 GLU HB2 H 1.92 0.03 1 29 . 28 GLU HB3 H 2.02 0.03 1 30 . 28 GLU HG3 H 2.22 0.03 1 31 . 28 GLU CA C 56.46 0.3 1 32 . 28 GLU CB C 29.95 0.3 1 33 . 28 GLU CG C 35.93 0.3 1 34 . 28 GLU N N 120.59 0.3 1 35 . 29 ILE H H 8.11 0.03 1 36 . 29 ILE HA H 4.13 0.03 1 37 . 29 ILE HB H 1.81 0.03 1 38 . 29 ILE HG12 H 1.10 0.03 1 39 . 29 ILE HG13 H 1.40 0.03 1 40 . 29 ILE HG2 H 0.84 0.03 1 41 . 29 ILE HD1 H 0.80 0.03 1 42 . 29 ILE CA C 61.27 0.3 1 43 . 29 ILE CB C 38.68 0.3 1 44 . 29 ILE CG1 C 27.15 0.3 1 45 . 29 ILE CG2 C 17.50 0.3 1 46 . 29 ILE CD1 C 12.81 0.3 1 47 . 29 ILE N N 121.96 0.3 1 48 . 30 ALA H H 8.27 0.03 1 49 . 30 ALA HA H 4.31 0.03 1 50 . 30 ALA HB H 1.36 0.03 1 51 . 30 ALA CA C 52.27 0.3 1 52 . 30 ALA CB C 19.08 0.3 1 53 . 30 ALA N N 127.80 0.3 1 54 . 31 LEU H H 8.10 0.03 1 55 . 31 LEU HA H 4.28 0.03 1 56 . 31 LEU HB3 H 1.56 0.03 1 57 . 31 LEU HG H 1.61 0.03 1 58 . 31 LEU HD1 H 0.92 0.03 1 59 . 31 LEU HD2 H 0.85 0.03 1 60 . 31 LEU CA C 54.84 0.3 1 61 . 31 LEU CB C 42.21 0.3 1 62 . 31 LEU CG C 26.44 0.3 1 63 . 31 LEU CD1 C 24.84 0.3 1 64 . 31 LEU CD2 C 23.28 0.3 1 65 . 31 LEU N N 121.31 0.3 1 66 . 32 CYS H H 8.12 0.03 1 67 . 32 CYS HA H 4.36 0.03 1 68 . 32 CYS HB3 H 2.93 0.03 1 69 . 32 CYS CA C 57.42 0.3 1 70 . 32 CYS CB C 39.59 0.3 1 71 . 32 CYS N N 122.70 0.3 1 72 . 33 LYS H H 8.67 0.03 1 73 . 33 LYS HA H 4.54 0.03 1 74 . 33 LYS HB2 H 1.61 0.03 1 75 . 33 LYS HB3 H 1.69 0.03 1 76 . 33 LYS HG2 H 1.26 0.03 1 77 . 33 LYS HG3 H 1.42 0.03 1 78 . 33 LYS HD3 H 1.67 0.03 1 79 . 33 LYS HE3 H 3.01 0.03 1 80 . 33 LYS CA C 54.91 0.3 1 81 . 33 LYS CB C 33.74 0.3 1 82 . 33 LYS CG C 24.56 0.3 1 83 . 33 LYS CD C 29.07 0.3 1 84 . 33 LYS CE C 41.86 0.3 1 85 . 33 LYS N N 108.87 0.3 1 86 . 34 THR H H 8.46 0.03 1 87 . 34 THR HA H 4.03 0.03 1 88 . 34 THR HB H 3.91 0.03 1 89 . 34 THR HG2 H 0.86 0.03 1 90 . 34 THR CA C 62.44 0.3 1 91 . 34 THR CB C 69.31 0.3 1 92 . 34 THR CG2 C 22.11 0.3 1 93 . 34 THR N N 125.47 0.3 1 94 . 35 GLY H H 7.10 0.03 1 95 . 35 GLY HA2 H 2.03 0.03 1 96 . 35 GLY HA3 H 3.92 0.03 1 97 . 35 GLY CA C 43.15 0.3 1 98 . 35 GLY N N 111.49 0.3 1 99 . 36 PHE H H 8.49 0.03 1 100 . 36 PHE HA H 4.92 0.03 1 101 . 36 PHE HB2 H 3.09 0.03 1 102 . 36 PHE HB3 H 3.29 0.03 1 103 . 36 PHE HD1 H 7.53 0.03 3 104 . 36 PHE HE1 H 7.28 0.03 3 105 . 36 PHE HZ H 7.18 0.03 1 106 . 36 PHE CA C 56.80 0.3 1 107 . 36 PHE CB C 38.91 0.3 1 108 . 36 PHE CD1 C 132.99 0.3 3 109 . 36 PHE CE1 C 131.11 0.3 3 110 . 36 PHE CZ C 129.41 0.3 1 111 . 36 PHE N N 120.41 0.3 1 112 . 37 PRO HA H 4.33 0.03 1 113 . 37 PRO HB2 H 2.12 0.03 1 114 . 37 PRO HB3 H 2.30 0.03 1 115 . 37 PRO CA C 64.49 0.3 1 116 . 37 PRO CB C 32.09 0.3 1 117 . 37 PRO CG C 27.37 0.3 1 118 . 37 PRO CD C 50.95 0.3 1 119 . 38 GLU H H 7.01 0.03 1 120 . 38 GLU HA H 4.60 0.03 1 121 . 38 GLU HB2 H 1.95 0.03 1 122 . 38 GLU HB3 H 2.08 0.03 1 123 . 38 GLU CA C 53.68 0.3 1 124 . 38 GLU CB C 31.85 0.3 1 125 . 38 GLU CG C 35.26 0.3 1 126 . 38 GLU N N 114.29 0.3 1 127 . 39 ASP H H 8.50 0.03 1 128 . 39 ASP HA H 4.66 0.03 1 129 . 39 ASP HB2 H 2.62 0.03 1 130 . 39 ASP HB3 H 2.76 0.03 1 131 . 39 ASP CA C 55.85 0.3 1 132 . 39 ASP CB C 41.30 0.3 1 133 . 39 ASP N N 117.83 0.3 1 134 . 40 VAL H H 7.41 0.03 1 135 . 40 VAL HA H 4.72 0.03 1 136 . 40 VAL HB H 1.87 0.03 1 137 . 40 VAL HG1 H 0.76 0.03 1 138 . 40 VAL HG2 H 0.69 0.03 1 139 . 40 VAL CA C 59.96 0.3 1 140 . 40 VAL CB C 34.97 0.3 1 141 . 40 VAL CG1 C 20.96 0.3 1 142 . 40 VAL CG2 C 20.09 0.3 1 143 . 40 VAL N N 118.49 0.3 1 144 . 41 TYR H H 8.86 0.03 1 145 . 41 TYR HA H 4.68 0.03 1 146 . 41 TYR HB2 H 2.51 0.03 1 147 . 41 TYR HB3 H 2.77 0.03 1 148 . 41 TYR HD1 H 6.91 0.03 3 149 . 41 TYR HE1 H 6.77 0.03 3 150 . 41 TYR CA C 56.80 0.3 1 151 . 41 TYR CB C 41.27 0.3 1 152 . 41 TYR CD1 C 132.99 0.3 3 153 . 41 TYR CE1 C 118.43 0.3 3 154 . 41 TYR N N 125.67 0.3 1 155 . 42 SER H H 8.49 0.03 1 156 . 42 SER HA H 5.50 0.03 1 157 . 42 SER HB2 H 3.68 0.03 1 158 . 42 SER HB3 H 3.75 0.03 1 159 . 42 SER CA C 56.33 0.3 1 160 . 42 SER CB C 65.03 0.3 1 161 . 42 SER N N 117.79 0.3 1 162 . 43 ALA H H 8.37 0.03 1 163 . 43 ALA HA H 4.70 0.03 1 164 . 43 ALA HB H 1.30 0.03 1 165 . 43 ALA CA C 51.15 0.3 1 166 . 43 ALA CB C 22.14 0.3 1 167 . 43 ALA N N 125.32 0.3 1 168 . 44 VAL H H 8.26 0.03 1 169 . 44 VAL HA H 4.66 0.03 1 170 . 44 VAL HB H 1.91 0.03 1 171 . 44 VAL HG1 H 0.89 0.03 1 172 . 44 VAL HG2 H 0.83 0.03 1 173 . 44 VAL CA C 61.03 0.3 1 174 . 44 VAL CB C 33.27 0.3 1 175 . 44 VAL CG1 C 21.14 0.3 1 176 . 44 VAL CG2 C 20.79 0.3 1 177 . 44 VAL N N 120.94 0.3 1 178 . 45 LEU H H 8.45 0.03 1 179 . 45 LEU HA H 4.76 0.03 1 180 . 45 LEU HB2 H 1.30 0.03 1 181 . 45 LEU HB3 H 1.58 0.03 1 182 . 45 LEU HD1 H 0.81 0.03 1 183 . 45 LEU HD2 H 0.79 0.03 1 184 . 45 LEU CA C 51.62 0.3 1 185 . 45 LEU CB C 43.38 0.3 1 186 . 45 LEU CD1 C 25.55 0.3 1 187 . 45 LEU CD2 C 25.03 0.3 1 188 . 45 LEU N N 128.64 0.3 1 189 . 46 PRO HA H 4.48 0.03 1 190 . 46 PRO HB2 H 2.30 0.03 1 191 . 46 PRO HB3 H 2.42 0.03 1 192 . 46 PRO HG2 H 1.94 0.03 1 193 . 46 PRO HG3 H 2.04 0.03 1 194 . 46 PRO CA C 62.44 0.3 1 195 . 46 PRO CB C 32.32 0.3 1 196 . 46 PRO CG C 27.30 0.3 1 197 . 46 PRO CD C 50.22 0.3 1 198 . 47 LYS H H 8.32 0.03 1 199 . 47 LYS HA H 3.99 0.03 1 200 . 47 LYS HB2 H 1.78 0.03 1 201 . 47 LYS HB3 H 1.86 0.03 1 202 . 47 LYS HG2 H 1.44 0.03 1 203 . 47 LYS HG3 H 1.50 0.03 1 204 . 47 LYS HD3 H 1.71 0.03 1 205 . 47 LYS CA C 58.91 0.3 1 206 . 47 LYS CB C 32.76 0.3 1 207 . 47 LYS CG C 24.32 0.3 1 208 . 47 LYS CD C 29.27 0.3 1 209 . 47 LYS CE C 41.86 0.3 1 210 . 47 LYS N N 118.84 0.3 1 211 . 48 ASP H H 7.95 0.03 1 212 . 48 ASP HA H 4.72 0.03 1 213 . 48 ASP HB3 H 2.58 0.03 1 214 . 48 ASP CA C 53.37 0.3 1 215 . 48 ASP CB C 40.80 0.3 1 216 . 48 ASP N N 116.61 0.3 1 217 . 49 VAL H H 7.88 0.03 1 218 . 49 VAL HA H 4.25 0.03 1 219 . 49 VAL HB H 1.79 0.03 1 220 . 49 VAL HG1 H 0.83 0.03 1 221 . 49 VAL HG2 H 0.78 0.03 1 222 . 49 VAL CA C 61.50 0.3 1 223 . 49 VAL CB C 32.56 0.3 1 224 . 49 VAL CG1 C 21.67 0.3 1 225 . 49 VAL CG2 C 19.95 0.3 1 226 . 49 VAL N N 122.34 0.3 1 227 . 50 HIS H H 8.14 0.03 1 228 . 50 HIS HA H 4.92 0.03 1 229 . 50 HIS HB2 H 3.17 0.03 1 230 . 50 HIS HB3 H 3.25 0.03 1 231 . 50 HIS CA C 53.43 0.3 1 232 . 50 HIS CB C 31.35 0.3 1 233 . 50 HIS N N 123.87 0.3 1 234 . 51 GLU H H 8.69 0.03 1 235 . 51 GLU HA H 3.42 0.03 1 236 . 51 GLU HB3 H 1.91 0.03 1 237 . 51 GLU HG2 H 2.12 0.03 1 238 . 51 GLU HG3 H 2.27 0.03 1 239 . 51 GLU CA C 57.99 0.3 1 240 . 51 GLU CB C 29.50 0.3 1 241 . 51 GLU CG C 35.15 0.3 1 242 . 51 GLU N N 121.47 0.3 1 243 . 52 GLY H H 8.82 0.03 1 244 . 52 GLY HA2 H 3.66 0.03 1 245 . 52 GLY HA3 H 4.29 0.03 1 246 . 52 GLY CA C 45.20 0.3 1 247 . 52 GLY N N 113.83 0.3 1 248 . 53 GLN H H 7.96 0.03 1 249 . 53 GLN HA H 4.60 0.03 1 250 . 53 GLN HB3 H 1.95 0.03 1 251 . 53 GLN HG3 H 2.31 0.03 1 252 . 53 GLN CA C 53.97 0.3 1 253 . 53 GLN CB C 30.25 0.3 1 254 . 53 GLN N N 122.69 0.3 1 255 . 54 PRO CA C 62.27 0.3 1 256 . 54 PRO CB C 30.91 0.3 1 257 . 54 PRO CG C 26.73 0.3 1 258 . 54 PRO CD C 50.76 0.3 1 259 . 55 LEU H H 9.36 0.03 1 260 . 55 LEU CA C 55.52 0.3 1 261 . 55 LEU CB C 43.64 0.3 1 262 . 55 LEU CG C 26.26 0.3 1 263 . 55 LEU CD1 C 22.89 0.3 1 264 . 55 LEU N N 122.93 0.3 1 265 . 56 LEU H H 7.28 0.03 1 266 . 56 LEU HA H 4.41 0.03 1 267 . 56 LEU HB2 H 1.49 0.03 1 268 . 56 LEU HB3 H 1.90 0.03 1 269 . 56 LEU HG H 1.16 0.03 1 270 . 56 LEU HD1 H 0.56 0.03 1 271 . 56 LEU HD2 H 0.39 0.03 1 272 . 56 LEU CA C 55.38 0.3 1 273 . 56 LEU CB C 41.74 0.3 1 274 . 56 LEU CG C 26.21 0.3 1 275 . 56 LEU CD1 C 26.96 0.3 1 276 . 56 LEU CD2 C 26.45 0.3 1 277 . 56 LEU N N 112.02 0.3 1 278 . 57 ASN H H 8.34 0.03 1 279 . 57 ASN HA H 5.33 0.03 1 280 . 57 ASN HB3 H 2.48 0.03 1 281 . 57 ASN CA C 52.56 0.3 1 282 . 57 ASN CB C 42.03 0.3 1 283 . 57 ASN N N 119.23 0.3 1 284 . 58 VAL H H 8.34 0.03 1 285 . 58 VAL HA H 3.94 0.03 1 286 . 58 VAL HB H 2.16 0.03 1 287 . 58 VAL HG1 H 0.29 0.03 1 288 . 58 VAL HG2 H 0.81 0.03 1 289 . 58 VAL CA C 61.03 0.3 1 290 . 58 VAL CB C 31.85 0.3 1 291 . 58 VAL CG1 C 21.73 0.3 1 292 . 58 VAL CG2 C 18.94 0.3 1 293 . 58 VAL N N 118.32 0.3 1 294 . 59 LYS H H 8.12 0.03 1 295 . 59 LYS HA H 4.20 0.03 1 296 . 59 LYS HB3 H 1.85 0.03 1 297 . 59 LYS HG3 H 1.40 0.03 1 298 . 59 LYS CA C 55.62 0.3 1 299 . 59 LYS CB C 31.90 0.3 1 300 . 59 LYS CG C 23.93 0.3 1 301 . 59 LYS CE C 41.87 0.3 1 302 . 59 LYS N N 120.77 0.3 1 303 . 60 PHE H H 8.32 0.03 1 304 . 60 PHE HA H 3.74 0.03 1 305 . 60 PHE HB2 H 2.67 0.03 1 306 . 60 PHE HB3 H 2.79 0.03 1 307 . 60 PHE HD1 H 5.90 0.03 3 308 . 60 PHE HE1 H 6.04 0.03 3 309 . 60 PHE CA C 58.85 0.3 1 310 . 60 PHE CB C 41.27 0.3 1 311 . 60 PHE CD1 C 130.56 0.3 3 312 . 60 PHE CE1 C 130.56 0.3 3 313 . 60 PHE N N 122.09 0.3 1 314 . 61 SER H H 7.85 0.03 1 315 . 61 SER HA H 4.39 0.03 1 316 . 61 SER HB2 H 3.58 0.03 1 317 . 61 SER HB3 H 3.81 0.03 1 318 . 61 SER CA C 56.33 0.3 1 319 . 61 SER CB C 62.78 0.3 1 320 . 61 SER N N 123.04 0.3 1 321 . 66 LYS CA C 56.61 0.3 1 322 . 66 LYS CB C 31.70 0.3 1 323 . 66 LYS CG C 24.36 0.3 1 324 . 66 LYS CD C 28.68 0.3 1 325 . 66 LYS CE C 41.89 0.3 1 326 . 67 ARG H H 7.78 0.03 1 327 . 67 ARG HA H 4.49 0.03 1 328 . 67 ARG HB2 H 1.79 0.03 1 329 . 67 ARG HB3 H 1.89 0.03 1 330 . 67 ARG HG3 H 1.64 0.03 1 331 . 67 ARG HD3 H 3.18 0.03 1 332 . 67 ARG CA C 55.16 0.3 1 333 . 67 ARG CB C 31.38 0.3 1 334 . 67 ARG CG C 27.38 0.3 1 335 . 67 ARG CD C 43.38 0.3 1 336 . 67 ARG N N 121.47 0.3 1 337 . 68 LYS H H 9.09 0.03 1 338 . 68 LYS HA H 4.48 0.03 1 339 . 68 LYS HB3 H 1.79 0.03 1 340 . 68 LYS HG3 H 1.42 0.03 1 341 . 68 LYS HD3 H 1.69 0.03 1 342 . 68 LYS CA C 55.38 0.3 1 343 . 68 LYS CB C 32.60 0.3 1 344 . 68 LYS CG C 24.32 0.3 1 345 . 68 LYS CD C 29.03 0.3 1 346 . 68 LYS CE C 42.00 0.3 1 347 . 68 LYS N N 126.02 0.3 1 348 . 69 VAL H H 7.90 0.03 1 349 . 69 VAL HA H 4.52 0.03 1 350 . 69 VAL HB H 1.32 0.03 1 351 . 69 VAL HG1 H -0.02 0.03 1 352 . 69 VAL HG2 H 0.00 0.03 1 353 . 69 VAL CA C 60.34 0.3 1 354 . 69 VAL CB C 33.72 0.3 1 355 . 69 VAL CG1 C 21.26 0.3 1 356 . 69 VAL CG2 C 19.30 0.3 1 357 . 69 VAL N N 119.89 0.3 1 358 . 70 GLN H H 8.49 0.03 1 359 . 70 GLN HA H 4.60 0.03 1 360 . 70 GLN HB2 H 1.96 0.03 1 361 . 70 GLN HB3 H 2.08 0.03 1 362 . 70 GLN HG3 H 2.34 0.03 1 363 . 70 GLN CA C 53.74 0.3 1 364 . 70 GLN CB C 31.38 0.3 1 365 . 70 GLN CG C 33.75 0.3 1 366 . 70 GLN N N 122.52 0.3 1 367 . 71 TYR H H 8.99 0.03 1 368 . 71 TYR HA H 5.88 0.03 1 369 . 71 TYR HB2 H 2.73 0.03 1 370 . 71 TYR HB3 H 2.89 0.03 1 371 . 71 TYR HD1 H 7.11 0.03 3 372 . 71 TYR HE1 H 6.53 0.03 3 373 . 71 TYR CA C 56.80 0.3 1 374 . 71 TYR CB C 42.68 0.3 1 375 . 71 TYR CD1 C 132.99 0.3 3 376 . 71 TYR CE1 C 117.78 0.3 3 377 . 71 TYR N N 123.57 0.3 1 378 . 72 GLU H H 9.19 0.03 1 379 . 72 GLU HA H 4.82 0.03 1 380 . 72 GLU HB2 H 2.12 0.03 1 381 . 72 GLU HB3 H 2.22 0.03 1 382 . 72 GLU HG3 H 2.40 0.03 1 383 . 72 GLU CA C 55.38 0.3 1 384 . 72 GLU CB C 34.44 0.3 1 385 . 72 GLU CG C 36.09 0.3 1 386 . 72 GLU N N 120.42 0.3 1 387 . 73 SER H H 9.12 0.03 1 388 . 73 SER HA H 5.47 0.03 1 389 . 73 SER HB2 H 3.83 0.03 1 390 . 73 SER HB3 H 3.90 0.03 1 391 . 73 SER CA C 55.37 0.3 1 392 . 73 SER CB C 66.52 0.3 1 393 . 73 SER N N 117.79 0.3 1 394 . 74 SER H H 9.40 0.03 1 395 . 74 SER HA H 4.68 0.03 1 396 . 74 SER HB3 H 3.97 0.03 1 397 . 74 SER CA C 60.09 0.3 1 398 . 74 SER CB C 62.72 0.3 1 399 . 74 SER N N 118.85 0.3 1 400 . 75 GLU H H 7.95 0.03 1 401 . 75 GLU HA H 5.16 0.03 1 402 . 75 GLU HB2 H 1.76 0.03 1 403 . 75 GLU HB3 H 2.26 0.03 1 404 . 75 GLU HG3 H 2.53 0.03 1 405 . 75 GLU CA C 53.13 0.3 1 406 . 75 GLU CB C 30.41 0.3 1 407 . 75 GLU CG C 34.67 0.3 1 408 . 75 GLU N N 120.42 0.3 1 409 . 76 PRO HA H 4.66 0.03 1 410 . 76 PRO HB2 H 2.09 0.03 1 411 . 76 PRO HB3 H 2.42 0.03 1 412 . 76 PRO CA C 64.32 0.3 1 413 . 76 PRO CB C 32.15 0.3 1 414 . 76 PRO CG C 26.32 0.3 1 415 . 76 PRO CD C 47.83 0.3 1 416 . 77 ALA H H 8.20 0.03 1 417 . 77 ALA HA H 4.15 0.03 1 418 . 77 ALA HB H 1.26 0.03 1 419 . 77 ALA CA C 53.03 0.3 1 420 . 77 ALA CB C 18.49 0.3 1 421 . 77 ALA N N 119.54 0.3 1 422 . 78 ASP H H 7.44 0.03 1 423 . 78 ASP HA H 4.44 0.03 1 424 . 78 ASP HB3 H 2.03 0.03 1 425 . 78 ASP CA C 55.53 0.3 1 426 . 78 ASP CB C 44.09 0.3 1 427 . 78 ASP N N 113.94 0.3 1 428 . 79 PHE H H 8.04 0.03 1 429 . 79 PHE HA H 5.33 0.03 1 430 . 79 PHE HB2 H 1.77 0.03 1 431 . 79 PHE HB3 H 2.38 0.03 1 432 . 79 PHE HD1 H 6.39 0.03 3 433 . 79 PHE HE1 H 6.84 0.03 3 434 . 79 PHE HZ H 6.67 0.03 1 435 . 79 PHE CA C 56.08 0.3 1 436 . 79 PHE CB C 42.46 0.3 1 437 . 79 PHE CD1 C 132.58 0.3 3 438 . 79 PHE CE1 C 130.16 0.3 3 439 . 79 PHE CZ C 128.94 0.3 1 440 . 79 PHE N N 117.26 0.3 1 441 . 80 LYS H H 8.76 0.03 1 442 . 80 LYS HA H 4.82 0.03 1 443 . 80 LYS HB2 H 1.57 0.03 1 444 . 80 LYS HB3 H 1.68 0.03 1 445 . 80 LYS HG2 H 1.32 0.03 1 446 . 80 LYS HG3 H 1.41 0.03 1 447 . 80 LYS HD3 H 1.65 0.03 1 448 . 80 LYS HE3 H 2.85 0.03 1 449 . 80 LYS CA C 53.97 0.3 1 450 . 80 LYS CB C 36.09 0.3 1 451 . 80 LYS CG C 25.47 0.3 1 452 . 80 LYS CD C 29.33 0.3 1 453 . 80 LYS CE C 41.83 0.3 1 454 . 80 LYS N N 123.39 0.3 1 455 . 81 VAL H H 8.49 0.03 1 456 . 81 VAL HA H 5.35 0.03 1 457 . 81 VAL HB H 1.83 0.03 1 458 . 81 VAL HG1 H 0.81 0.03 1 459 . 81 VAL CA C 59.15 0.3 1 460 . 81 VAL CB C 34.44 0.3 1 461 . 81 VAL CG1 C 20.32 0.3 1 462 . 81 VAL N N 120.92 0.3 1 463 . 82 ASP H H 9.02 0.03 1 464 . 82 ASP HA H 5.00 0.03 1 465 . 82 ASP HB2 H 3.04 0.03 1 466 . 82 ASP HB3 H 3.33 0.03 1 467 . 82 ASP CA C 52.72 0.3 1 468 . 82 ASP CB C 42.68 0.3 1 469 . 82 ASP N N 128.82 0.3 1 470 . 83 GLU H H 8.69 0.03 1 471 . 83 GLU HA H 4.43 0.03 1 472 . 83 GLU HB3 H 2.23 0.03 1 473 . 83 GLU HG3 H 2.48 0.03 1 474 . 83 GLU CA C 58.68 0.3 1 475 . 83 GLU CB C 29.60 0.3 1 476 . 83 GLU CG C 36.56 0.3 1 477 . 83 GLU N N 115.69 0.3 1 478 . 84 ASP H H 8.19 0.03 1 479 . 84 ASP HA H 4.90 0.03 1 480 . 84 ASP HB3 H 2.85 0.03 1 481 . 84 ASP CA C 53.66 0.3 1 482 . 84 ASP CB C 41.40 0.3 1 483 . 84 ASP N N 117.42 0.3 1 484 . 85 GLY H H 8.14 0.03 1 485 . 85 GLY HA2 H 2.56 0.03 1 486 . 85 GLY HA3 H 4.06 0.03 1 487 . 85 GLY CA C 44.77 0.3 1 488 . 85 GLY N N 109.82 0.3 1 489 . 86 THR H H 8.30 0.03 1 490 . 86 THR HA H 4.42 0.03 1 491 . 86 THR HB H 4.25 0.03 1 492 . 86 THR HG2 H 0.77 0.03 1 493 . 86 THR CA C 63.62 0.3 1 494 . 86 THR CB C 67.77 0.3 1 495 . 86 THR CG2 C 22.20 0.3 1 496 . 86 THR N N 120.07 0.3 1 497 . 87 VAL H H 8.79 0.03 1 498 . 87 VAL HA H 4.84 0.03 1 499 . 87 VAL HB H 1.91 0.03 1 500 . 87 VAL HG1 H 0.94 0.03 1 501 . 87 VAL HG2 H 0.83 0.03 1 502 . 87 VAL CA C 60.80 0.3 1 503 . 87 VAL CB C 32.79 0.3 1 504 . 87 VAL CG1 C 21.73 0.3 1 505 . 87 VAL N N 128.12 0.3 1 506 . 88 TYR H H 9.42 0.03 1 507 . 88 TYR HA H 5.41 0.03 1 508 . 88 TYR HB2 H 2.50 0.03 1 509 . 88 TYR HB3 H 2.62 0.03 1 510 . 88 TYR HD1 H 6.89 0.03 3 511 . 88 TYR HE1 H 6.69 0.03 3 512 . 88 TYR CA C 55.58 0.3 1 513 . 88 TYR CB C 42.21 0.3 1 514 . 88 TYR CD1 C 133.80 0.3 3 515 . 88 TYR CE1 C 117.68 0.3 3 516 . 88 TYR N N 124.97 0.3 1 517 . 89 ALA H H 8.47 0.03 1 518 . 89 ALA HA H 4.79 0.03 1 519 . 89 ALA HB H 1.53 0.03 1 520 . 89 ALA CA C 51.62 0.3 1 521 . 89 ALA CB C 19.59 0.3 1 522 . 89 ALA N N 123.22 0.3 1 523 . 90 VAL H H 8.36 0.03 1 524 . 90 VAL HA H 3.93 0.03 1 525 . 90 VAL HB H 1.76 0.03 1 526 . 90 VAL HG1 H 0.69 0.03 1 527 . 90 VAL HG2 H 0.83 0.03 1 528 . 90 VAL CA C 63.38 0.3 1 529 . 90 VAL CB C 32.46 0.3 1 530 . 90 VAL CG1 C 22.16 0.3 1 531 . 90 VAL N N 122.68 0.3 1 532 . 91 ARG H H 7.45 0.03 1 533 . 91 ARG HA H 4.62 0.03 1 534 . 91 ARG HB2 H 1.75 0.03 1 535 . 91 ARG HB3 H 1.84 0.03 1 536 . 91 ARG HG2 H 1.34 0.03 1 537 . 91 ARG HG3 H 1.51 0.03 1 538 . 91 ARG HD3 H 3.09 0.03 1 539 . 91 ARG CA C 53.27 0.3 1 540 . 91 ARG CB C 32.79 0.3 1 541 . 91 ARG CG C 25.73 0.3 1 542 . 91 ARG CD C 43.38 0.3 1 543 . 91 ARG N N 114.29 0.3 1 544 . 92 SER H H 8.36 0.03 1 545 . 92 SER HA H 4.52 0.03 1 546 . 92 SER HB3 H 3.93 0.03 1 547 . 92 SER CA C 57.74 0.3 1 548 . 92 SER CB C 63.40 0.3 1 549 . 92 SER N N 113.40 0.3 1 550 . 93 PHE H H 7.86 0.03 1 551 . 93 PHE HA H 4.88 0.03 1 552 . 93 PHE HB2 H 2.92 0.03 1 553 . 93 PHE HB3 H 3.05 0.03 1 554 . 93 PHE HD1 H 7.06 0.03 3 555 . 93 PHE HE1 H 6.93 0.03 3 556 . 93 PHE CA C 55.85 0.3 1 557 . 93 PHE CB C 38.91 0.3 1 558 . 93 PHE CD1 C 131.88 0.3 3 559 . 93 PHE N N 122.50 0.3 1 560 . 94 PRO CA C 62.25 0.3 1 561 . 94 PRO CB C 31.41 0.3 1 562 . 94 PRO CG C 26.80 0.3 1 563 . 94 PRO CD C 50.35 0.3 1 564 . 95 LEU H H 8.67 0.03 1 565 . 95 LEU HA H 4.42 0.03 1 566 . 95 LEU HB3 H 1.69 0.03 1 567 . 95 LEU HG H 1.75 0.03 1 568 . 95 LEU HD1 H 0.94 0.03 1 569 . 95 LEU CA C 55.85 0.3 1 570 . 95 LEU CB C 42.22 0.3 1 571 . 95 LEU CG C 27.22 0.3 1 572 . 95 LEU CD1 C 24.32 0.3 1 573 . 95 LEU CD2 C 23.52 0.3 1 574 . 95 LEU N N 122.69 0.3 1 575 . 96 THR H H 7.82 0.03 1 576 . 96 THR HA H 4.33 0.03 1 577 . 96 THR HB H 4.48 0.03 1 578 . 96 THR HG2 H 1.24 0.03 1 579 . 96 THR CA C 61.27 0.3 1 580 . 96 THR CB C 69.70 0.3 1 581 . 96 THR CG2 C 21.66 0.3 1 582 . 96 THR N N 110.44 0.3 1 583 . 97 ALA H H 7.89 0.03 1 584 . 97 ALA HA H 4.40 0.03 1 585 . 97 ALA HB H 1.45 0.03 1 586 . 97 ALA CA C 52.51 0.3 1 587 . 97 ALA CB C 18.91 0.3 1 588 . 97 ALA N N 124.09 0.3 1 589 . 98 GLU H H 8.43 0.03 1 590 . 98 GLU HA H 4.23 0.03 1 591 . 98 GLU HB2 H 1.98 0.03 1 592 . 98 GLU HB3 H 2.15 0.03 1 593 . 98 GLU HG3 H 2.30 0.03 1 594 . 98 GLU CA C 57.27 0.3 1 595 . 98 GLU CB C 30.50 0.3 1 596 . 98 GLU CG C 36.37 0.3 1 597 . 98 GLU N N 119.05 0.3 1 598 . 99 GLN H H 7.83 0.03 1 599 . 99 GLN HA H 4.90 0.03 1 600 . 99 GLN HB2 H 2.04 0.03 1 601 . 99 GLN HB3 H 2.11 0.03 1 602 . 99 GLN HG3 H 2.28 0.03 1 603 . 99 GLN CA C 54.91 0.3 1 604 . 99 GLN CB C 31.15 0.3 1 605 . 99 GLN CG C 33.65 0.3 1 606 . 99 GLN N N 116.05 0.3 1 607 . 100 ALA H H 8.76 0.03 1 608 . 100 ALA HA H 4.74 0.03 1 609 . 100 ALA HB H 1.49 0.03 1 610 . 100 ALA CA C 52.09 0.3 1 611 . 100 ALA CB C 21.50 0.3 1 612 . 100 ALA N N 124.62 0.3 1 613 . 101 LYS H H 8.38 0.03 1 614 . 101 LYS HA H 5.47 0.03 1 615 . 101 LYS HB2 H 1.75 0.03 1 616 . 101 LYS HB3 H 1.83 0.03 1 617 . 101 LYS HG3 H 1.38 0.03 1 618 . 101 LYS HD3 H 1.62 0.03 1 619 . 101 LYS HE3 H 2.88 0.03 1 620 . 101 LYS CA C 55.12 0.3 1 621 . 101 LYS CB C 35.38 0.3 1 622 . 101 LYS CG C 24.76 0.3 1 623 . 101 LYS CD C 29.50 0.3 1 624 . 101 LYS CE C 41.83 0.3 1 625 . 101 LYS N N 120.77 0.3 1 626 . 102 PHE H H 8.42 0.03 1 627 . 102 PHE HA H 4.84 0.03 1 628 . 102 PHE HB2 H 3.11 0.03 1 629 . 102 PHE HB3 H 3.38 0.03 1 630 . 102 PHE HD1 H 6.70 0.03 3 631 . 102 PHE HE1 H 6.27 0.03 3 632 . 102 PHE HZ H 6.19 0.03 1 633 . 102 PHE CA C 55.85 0.3 1 634 . 102 PHE CB C 38.91 0.3 1 635 . 102 PHE CD1 C 132.58 0.3 3 636 . 102 PHE CE1 C 129.35 0.3 3 637 . 102 PHE CZ C 127.70 0.3 1 638 . 102 PHE N N 119.54 0.3 1 639 . 103 LEU H H 9.04 0.03 1 640 . 103 LEU HA H 5.08 0.03 1 641 . 103 LEU HB3 H 1.32 0.03 1 642 . 103 LEU HG H 1.55 0.03 1 643 . 103 LEU HD1 H 0.90 0.03 1 644 . 103 LEU HD2 H 0.75 0.03 1 645 . 103 LEU CA C 53.50 0.3 1 646 . 103 LEU CB C 45.27 0.3 1 647 . 103 LEU CG C 27.62 0.3 1 648 . 103 LEU CD1 C 25.27 0.3 1 649 . 103 LEU CD2 C 24.16 0.3 1 650 . 103 LEU N N 120.24 0.3 1 651 . 104 ILE H H 8.49 0.03 1 652 . 104 ILE HA H 4.72 0.03 1 653 . 104 ILE HB H 1.52 0.03 1 654 . 104 ILE HG12 H 0.96 0.03 1 655 . 104 ILE HG13 H 1.16 0.03 1 656 . 104 ILE HG2 H 0.98 0.03 1 657 . 104 ILE HD1 H 0.69 0.03 1 658 . 104 ILE CA C 58.44 0.3 1 659 . 104 ILE CB C 38.46 0.3 1 660 . 104 ILE CG1 C 26.91 0.3 1 661 . 104 ILE CG2 C 17.75 0.3 1 662 . 104 ILE CD1 C 12.50 0.3 1 663 . 104 ILE N N 119.02 0.3 1 664 . 105 TYR H H 9.36 0.03 1 665 . 105 TYR HA H 5.76 0.03 1 666 . 105 TYR HB2 H 2.89 0.03 1 667 . 105 TYR HB3 H 3.20 0.03 1 668 . 105 TYR HD1 H 7.05 0.03 3 669 . 105 TYR HE1 H 6.70 0.03 3 670 . 105 TYR CA C 55.38 0.3 1 671 . 105 TYR CB C 41.03 0.3 1 672 . 105 TYR CD1 C 132.99 0.3 3 673 . 105 TYR CE1 C 117.62 0.3 3 674 . 105 TYR N N 123.49 0.3 1 675 . 106 ALA H H 9.37 0.03 1 676 . 106 ALA HA H 5.38 0.03 1 677 . 106 ALA HB H 1.02 0.03 1 678 . 106 ALA CA C 50.06 0.3 1 679 . 106 ALA CB C 23.56 0.3 1 680 . 106 ALA N N 123.32 0.3 1 681 . 107 GLN H H 8.77 0.03 1 682 . 107 GLN HA H 5.55 0.03 1 683 . 107 GLN HB2 H 1.86 0.03 1 684 . 107 GLN HB3 H 2.00 0.03 1 685 . 107 GLN HG3 H 2.11 0.03 1 686 . 107 GLN CA C 53.74 0.3 1 687 . 107 GLN CB C 32.56 0.3 1 688 . 107 GLN CG C 33.74 0.3 1 689 . 107 GLN N N 119.72 0.3 1 690 . 108 ASP H H 8.74 0.03 1 691 . 108 ASP HA H 4.91 0.03 1 692 . 108 ASP HB2 H 2.54 0.03 1 693 . 108 ASP HB3 H 3.37 0.03 1 694 . 108 ASP CA C 53.27 0.3 1 695 . 108 ASP CB C 43.38 0.3 1 696 . 108 ASP N N 126.54 0.3 1 697 . 109 LYS H H 9.02 0.03 1 698 . 109 LYS HA H 4.03 0.03 1 699 . 109 LYS HB2 H 1.75 0.03 1 700 . 109 LYS HB3 H 1.94 0.03 1 701 . 109 LYS HG3 H 1.47 0.03 1 702 . 109 LYS HD3 H 1.63 0.03 1 703 . 109 LYS HE3 H 2.93 0.03 1 704 . 109 LYS CA C 58.44 0.3 1 705 . 109 LYS CB C 32.32 0.3 1 706 . 109 LYS CG C 25.28 0.3 1 707 . 109 LYS CD C 28.78 0.3 1 708 . 109 LYS CE C 41.74 0.3 1 709 . 109 LYS N N 126.54 0.3 1 710 . 110 GLU H H 9.02 0.03 1 711 . 110 GLU HA H 4.39 0.03 1 712 . 110 GLU HB3 H 2.19 0.03 1 713 . 110 GLU HG2 H 2.21 0.03 1 714 . 110 GLU HG3 H 2.34 0.03 1 715 . 110 GLU CA C 57.97 0.3 1 716 . 110 GLU CB C 30.68 0.3 1 717 . 110 GLU CG C 36.85 0.3 1 718 . 110 GLU N N 117.79 0.3 1 719 . 111 THR H H 8.13 0.03 1 720 . 111 THR HA H 4.38 0.03 1 721 . 111 THR HB H 4.40 0.03 1 722 . 111 THR HG2 H 1.20 0.03 1 723 . 111 THR CA C 61.74 0.3 1 724 . 111 THR CB C 69.97 0.3 1 725 . 111 THR CG2 C 21.50 0.3 1 726 . 111 THR N N 109.04 0.3 1 727 . 112 GLN H H 8.18 0.03 1 728 . 112 GLN HA H 3.90 0.03 1 729 . 112 GLN HB2 H 2.26 0.03 1 730 . 112 GLN HB3 H 2.42 0.03 1 731 . 112 GLN HG2 H 2.18 0.03 1 732 . 112 GLN HG3 H 2.25 0.03 1 733 . 112 GLN CA C 57.74 0.3 1 734 . 112 GLN CB C 25.97 0.3 1 735 . 112 GLN CG C 34.18 0.3 1 736 . 112 GLN N N 113.94 0.3 1 737 . 113 GLU H H 7.73 0.03 1 738 . 113 GLU HA H 3.79 0.03 1 739 . 113 GLU HB2 H 1.26 0.03 1 740 . 113 GLU HB3 H 1.54 0.03 1 741 . 113 GLU HG2 H 1.71 0.03 1 742 . 113 GLU HG3 H 2.01 0.03 1 743 . 113 GLU CA C 57.44 0.3 1 744 . 113 GLU CB C 32.09 0.3 1 745 . 113 GLU CG C 37.17 0.3 1 746 . 113 GLU N N 121.47 0.3 1 747 . 114 LYS H H 7.56 0.03 1 748 . 114 LYS HA H 5.29 0.03 1 749 . 114 LYS HB2 H 1.53 0.03 1 750 . 114 LYS HB3 H 1.75 0.03 1 751 . 114 LYS HG2 H 1.34 0.03 1 752 . 114 LYS HG3 H 1.42 0.03 1 753 . 114 LYS HD3 H 1.50 0.03 1 754 . 114 LYS HE3 H 2.73 0.03 1 755 . 114 LYS CA C 54.94 0.3 1 756 . 114 LYS CB C 37.03 0.3 1 757 . 114 LYS CG C 25.03 0.3 1 758 . 114 LYS CD C 29.50 0.3 1 759 . 114 LYS CE C 41.57 0.3 1 760 . 114 LYS N N 120.24 0.3 1 761 . 115 TRP H H 9.48 0.03 1 762 . 115 TRP HA H 5.13 0.03 1 763 . 115 TRP HB2 H 3.21 0.03 1 764 . 115 TRP HB3 H 3.83 0.03 1 765 . 115 TRP HD1 H 7.52 0.03 1 766 . 115 TRP HE1 H 9.84 0.03 1 767 . 115 TRP HE3 H 7.44 0.03 1 768 . 115 TRP HZ2 H 7.28 0.03 1 769 . 115 TRP HZ3 H 6.55 0.03 1 770 . 115 TRP HH2 H 6.96 0.03 1 771 . 115 TRP CA C 58.20 0.3 1 772 . 115 TRP CB C 34.44 0.3 1 773 . 115 TRP CD1 C 127.33 0.3 1 774 . 115 TRP CE3 C 121.67 0.3 1 775 . 115 TRP CZ2 C 114.39 0.3 1 776 . 115 TRP CZ3 C 121.26 0.3 1 777 . 115 TRP CH2 C 123.69 0.3 1 778 . 115 TRP N N 123.57 0.3 1 779 . 115 TRP NE1 N 128.79 0.3 1 780 . 116 GLN H H 9.31 0.03 1 781 . 116 GLN HA H 6.06 0.03 1 782 . 116 GLN HB3 H 1.85 0.03 1 783 . 116 GLN HG2 H 2.19 0.03 1 784 . 116 GLN HG3 H 2.42 0.03 1 785 . 116 GLN CA C 54.44 0.3 1 786 . 116 GLN CB C 34.09 0.3 1 787 . 116 GLN CG C 32.79 0.3 1 788 . 116 GLN N N 117.95 0.3 1 789 . 117 VAL H H 8.67 0.03 1 790 . 117 VAL HA H 4.36 0.03 1 791 . 117 VAL HB H 1.28 0.03 1 792 . 117 VAL HG1 H 0.63 0.03 1 793 . 117 VAL HG2 H -0.04 0.03 1 794 . 117 VAL CA C 59.98 0.3 1 795 . 117 VAL CB C 35.17 0.3 1 796 . 117 VAL CG1 C 21.47 0.3 1 797 . 117 VAL CG2 C 18.18 0.3 1 798 . 117 VAL N N 120.59 0.3 1 799 . 118 ALA H H 7.59 0.03 1 800 . 118 ALA HA H 4.72 0.03 1 801 . 118 ALA HB H 1.32 0.03 1 802 . 118 ALA CA C 51.14 0.3 1 803 . 118 ALA CB C 20.20 0.3 1 804 . 118 ALA N N 128.36 0.3 1 805 . 119 VAL H H 8.47 0.03 1 806 . 119 VAL HA H 4.47 0.03 1 807 . 119 VAL HB H 0.14 0.03 1 808 . 119 VAL HG1 H 0.27 0.03 1 809 . 119 VAL HG2 H 0.24 0.03 1 810 . 119 VAL CA C 60.54 0.3 1 811 . 119 VAL CB C 32.61 0.3 1 812 . 119 VAL CG1 C 22.85 0.3 1 813 . 119 VAL CG2 C 21.03 0.3 1 814 . 119 VAL N N 122.17 0.3 1 815 . 120 ASN H H 8.61 0.03 1 816 . 120 ASN HA H 5.27 0.03 1 817 . 120 ASN HB2 H 2.50 0.03 1 818 . 120 ASN HB3 H 2.67 0.03 1 819 . 120 ASN CA C 51.40 0.3 1 820 . 120 ASN CB C 40.91 0.3 1 821 . 120 ASN N N 124.62 0.3 1 822 . 121 LEU H H 9.05 0.03 1 823 . 121 LEU HA H 5.33 0.03 1 824 . 121 LEU HB2 H 1.26 0.03 1 825 . 121 LEU HB3 H 1.81 0.03 1 826 . 121 LEU HG H 1.48 0.03 1 827 . 121 LEU HD1 H 0.65 0.03 1 828 . 121 LEU CA C 52.77 0.3 1 829 . 121 LEU CB C 44.09 0.3 1 830 . 121 LEU CG C 26.68 0.3 1 831 . 121 LEU CD1 C 24.32 0.3 1 832 . 121 LEU N N 123.74 0.3 1 833 . 122 SER H H 8.34 0.03 1 834 . 122 SER HA H 5.09 0.03 1 835 . 122 SER HB3 H 3.86 0.03 1 836 . 122 SER CA C 56.96 0.3 1 837 . 122 SER CB C 65.64 0.3 1 838 . 122 SER N N 116.04 0.3 1 839 . 123 ARG H H 8.59 0.03 1 840 . 123 ARG HA H 4.76 0.03 1 841 . 123 ARG HB2 H 1.79 0.03 1 842 . 123 ARG HB3 H 1.89 0.03 1 843 . 123 ARG HG3 H 1.71 0.03 1 844 . 123 ARG HD3 H 3.18 0.03 1 845 . 123 ARG CA C 55.52 0.3 1 846 . 123 ARG CB C 30.95 0.3 1 847 . 123 ARG CG C 27.15 0.3 1 848 . 123 ARG CD C 43.39 0.3 1 849 . 123 ARG N N 122.52 0.3 1 850 . 124 GLU H H 8.48 0.03 1 851 . 124 GLU HA H 4.43 0.03 1 852 . 124 GLU HB2 H 1.91 0.03 1 853 . 124 GLU HB3 H 2.02 0.03 1 854 . 124 GLU HG3 H 2.28 0.03 1 855 . 124 GLU CA C 54.44 0.3 1 856 . 124 GLU CB C 29.50 0.3 1 857 . 124 GLU CG C 32.11 0.3 1 858 . 124 GLU N N 124.38 0.3 1 859 . 125 PRO HA H 4.49 0.03 1 860 . 125 PRO HB2 H 1.93 0.03 1 861 . 125 PRO HB3 H 2.30 0.03 1 862 . 125 PRO CA C 63.15 0.3 1 863 . 125 PRO CB C 32.09 0.3 1 864 . 125 PRO CG C 26.73 0.3 1 865 . 125 PRO CD C 50.49 0.3 1 866 . 126 THR H H 8.31 0.03 1 867 . 126 THR HA H 4.31 0.03 1 868 . 126 THR HB H 4.17 0.03 1 869 . 126 THR HG2 H 1.22 0.03 1 870 . 126 THR CA C 61.97 0.3 1 871 . 126 THR CB C 69.75 0.3 1 872 . 126 THR CG2 C 21.63 0.3 1 873 . 126 THR N N 115.41 0.3 1 874 . 127 LEU H H 8.36 0.03 1 875 . 127 LEU HA H 4.47 0.03 1 876 . 127 LEU HB3 H 1.65 0.03 1 877 . 127 LEU HD1 H 0.88 0.03 1 878 . 127 LEU CA C 55.17 0.3 1 879 . 127 LEU CB C 42.38 0.3 1 880 . 127 LEU CG C 26.71 0.3 1 881 . 127 LEU CD1 C 24.34 0.3 1 882 . 127 LEU CD2 C 22.99 0.3 1 883 . 127 LEU N N 125.33 0.3 1 884 . 128 THR H H 8.13 0.03 1 885 . 128 THR HA H 4.34 0.03 1 886 . 128 THR HB H 4.20 0.03 1 887 . 128 THR HG2 H 1.20 0.03 1 888 . 128 THR CA C 61.77 0.3 1 889 . 128 THR CB C 69.72 0.3 1 890 . 128 THR CG2 C 21.03 0.3 1 891 . 128 THR N N 115.34 0.3 1 892 . 129 GLU H H 8.33 0.03 1 893 . 129 GLU HA H 4.31 0.03 1 894 . 129 GLU HB2 H 1.93 0.03 1 895 . 129 GLU HB3 H 2.05 0.03 1 896 . 129 GLU HG3 H 2.24 0.03 1 897 . 129 GLU CA C 56.33 0.3 1 898 . 129 GLU CB C 30.23 0.3 1 899 . 129 GLU CG C 36.09 0.3 1 900 . 129 GLU N N 123.27 0.3 1 901 . 130 GLU H H 8.42 0.03 1 902 . 130 GLU HA H 4.58 0.03 1 903 . 130 GLU HB2 H 1.91 0.03 1 904 . 130 GLU HB3 H 2.05 0.03 1 905 . 130 GLU HG3 H 2.30 0.03 1 906 . 130 GLU CA C 54.21 0.3 1 907 . 130 GLU CB C 29.73 0.3 1 908 . 130 GLU CG C 35.67 0.3 1 909 . 130 GLU N N 123.75 0.3 1 910 . 131 PRO CA C 63.03 0.3 1 911 . 131 PRO CB C 31.67 0.3 1 912 . 131 PRO CG C 26.73 0.3 1 913 . 131 PRO CD C 50.37 0.3 1 914 . 131 PRO N N 121.10 0.3 1 915 . 132 MET H H 8.43 0.03 1 916 . 132 MET CA C 55.52 0.3 1 917 . 132 MET CB C 32.54 0.3 1 918 . 132 MET CG C 31.65 0.3 1 919 . 132 MET N N 120.33 0.3 1 920 . 133 LYS H H 8.29 0.03 1 921 . 133 LYS CA C 55.91 0.3 1 922 . 133 LYS CB C 32.75 0.3 1 923 . 133 LYS CG C 24.09 0.3 1 924 . 133 LYS CD C 28.49 0.3 1 925 . 133 LYS CE C 41.90 0.3 1 926 . 133 LYS N N 122.98 0.3 1 927 . 134 GLU H H 8.43 0.03 1 928 . 134 GLU CA C 54.23 0.3 1 929 . 134 GLU CB C 29.32 0.3 1 930 . 134 GLU N N 123.08 0.3 1 931 . 135 PRO CA C 63.38 0.3 1 932 . 135 PRO CB C 31.63 0.3 1 933 . 135 PRO CG C 26.84 0.3 1 934 . 135 PRO CD C 50.39 0.3 1 935 . 136 HIS H H 8.38 0.03 1 936 . 136 HIS CA C 55.70 0.3 1 937 . 136 HIS CB C 29.60 0.3 1 938 . 136 HIS N N 117.92 0.3 1 939 . 137 GLU CA C 56.50 0.3 1 940 . 137 GLU CB C 29.84 0.3 1 941 . 137 GLU CG C 35.94 0.3 1 942 . 138 ILE H H 8.16 0.03 1 943 . 138 ILE HA H 4.13 0.03 1 944 . 138 ILE HB H 1.83 0.03 1 945 . 138 ILE HG12 H 1.20 0.03 1 946 . 138 ILE HG13 H 1.47 0.03 1 947 . 138 ILE HG2 H 0.90 0.03 1 948 . 138 ILE HD1 H 0.86 0.03 1 949 . 138 ILE CA C 61.27 0.3 1 950 . 138 ILE CB C 38.68 0.3 1 951 . 138 ILE CG1 C 27.38 0.3 1 952 . 138 ILE CG2 C 17.50 0.3 1 953 . 138 ILE CD1 C 12.79 0.3 1 954 . 138 ILE N N 121.47 0.3 1 955 . 139 GLU H H 8.40 0.03 1 956 . 139 GLU HA H 4.28 0.03 1 957 . 139 GLU HB2 H 1.93 0.03 1 958 . 139 GLU HG3 H 2.26 0.03 1 959 . 139 GLU CA C 56.53 0.3 1 960 . 139 GLU CB C 29.98 0.3 1 961 . 139 GLU CG C 36.04 0.3 1 962 . 139 GLU N N 124.79 0.3 1 963 . 140 GLU H H 8.33 0.03 1 964 . 140 GLU HA H 4.29 0.03 1 965 . 140 GLU CA C 56.30 0.3 1 966 . 140 GLU CB C 30.02 0.3 1 967 . 140 GLU N N 121.98 0.3 1 968 . 141 ILE H H 8.23 0.03 1 969 . 141 ILE HA H 4.14 0.03 1 970 . 141 ILE CA C 61.03 0.3 1 971 . 141 ILE CB C 37.91 0.3 1 972 . 141 ILE CG1 C 26.61 0.3 1 973 . 141 ILE CG2 C 17.11 0.3 1 974 . 141 ILE CD1 C 12.24 0.3 1 975 . 141 ILE N N 123.04 0.3 1 976 . 142 VAL H H 7.95 0.03 1 977 . 142 VAL HA H 4.14 0.03 1 978 . 142 VAL CA C 61.74 0.3 1 979 . 142 VAL CB C 32.78 0.3 1 980 . 142 VAL CG1 C 20.29 0.3 1 981 . 142 VAL N N 124.38 0.3 1 982 . 143 PHE H H 8.19 0.03 1 983 . 143 PHE HA H 4.31 0.03 1 984 . 143 PHE CA C 55.67 0.3 1 985 . 143 PHE CB C 41.23 0.3 1 986 . 143 PHE N N 124.27 0.3 1 987 . 144 PRO CA C 63.35 0.3 1 988 . 144 PRO CB C 31.49 0.3 1 989 . 144 PRO CG C 26.77 0.3 1 990 . 144 PRO CD C 50.43 0.3 1 991 . 145 ARG H H 8.38 0.03 1 992 . 145 ARG HA H 4.23 0.03 1 993 . 145 ARG HB3 H 1.87 0.03 1 994 . 145 ARG HG3 H 1.67 0.03 1 995 . 145 ARG HD2 H 3.19 0.03 1 996 . 145 ARG HD3 H 3.26 0.03 1 997 . 145 ARG CA C 56.56 0.3 1 998 . 145 ARG CB C 30.68 0.3 1 999 . 145 ARG CG C 26.91 0.3 1 1000 . 145 ARG CD C 43.38 0.3 1 1001 . 145 ARG N N 121.12 0.3 1 1002 . 146 GLN H H 8.36 0.03 1 1003 . 146 GLN CA C 55.83 0.3 1 1004 . 146 GLN CB C 28.94 0.3 1 1005 . 146 GLN CG C 33.52 0.3 1 1006 . 146 GLN N N 121.14 0.3 1 1007 . 147 LEU H H 8.20 0.03 1 1008 . 147 LEU HA H 4.31 0.03 1 1009 . 147 LEU CA C 55.07 0.3 1 1010 . 147 LEU CB C 41.90 0.3 1 1011 . 147 LEU CG C 26.77 0.3 1 1012 . 147 LEU CD1 C 24.35 0.3 1 1013 . 147 LEU CD2 C 22.87 0.3 1 1014 . 147 LEU N N 123.34 0.3 1 1015 . 148 ALA H H 8.19 0.03 1 1016 . 148 ALA HA H 4.31 0.03 1 1017 . 148 ALA HB H 1.36 0.03 1 1018 . 148 ALA CA C 52.45 0.3 1 1019 . 148 ALA CB C 18.89 0.3 1 1020 . 148 ALA N N 124.47 0.3 1 1021 . 149 LYS H H 8.21 0.03 1 1022 . 149 LYS HA H 4.28 0.03 1 1023 . 149 LYS CA C 56.39 0.3 1 1024 . 149 LYS CB C 32.64 0.3 1 1025 . 149 LYS N N 120.12 0.3 1 1026 . 151 SER CA C 58.75 0.3 1 1027 . 151 SER CB C 64.06 0.3 1 1028 . 152 GLY H H 8.41 0.03 1 1029 . 152 GLY HA3 H 3.97 0.03 1 1030 . 152 GLY CA C 45.27 0.3 1 1031 . 152 GLY N N 110.27 0.3 1 1032 . 153 ALA H H 8.11 0.03 1 1033 . 153 ALA CA C 52.64 0.3 1 1034 . 153 ALA CB C 18.89 0.3 1 1035 . 153 ALA N N 123.29 0.3 1 1036 . 154 LEU H H 8.16 0.03 1 1037 . 154 LEU HA H 4.29 0.03 1 1038 . 154 LEU CA C 55.32 0.3 1 1039 . 154 LEU CB C 41.81 0.3 1 1040 . 154 LEU N N 120.72 0.3 1 1041 . 156 ARG CA C 55.78 0.3 1 1042 . 156 ARG CB C 29.19 0.3 1 1043 . 157 GLN H H 8.34 0.03 1 1044 . 157 GLN CA C 56.28 0.3 1 1045 . 157 GLN CB C 32.83 0.3 1 1046 . 157 GLN CG C 36.04 0.3 1 1047 . 157 GLN N N 123.33 0.3 1 1048 . 158 LYS H H 8.10 0.03 1 1049 . 158 LYS CA C 53.69 0.3 1 1050 . 158 LYS CB C 30.75 0.3 1 1051 . 158 LYS N N 121.06 0.3 1 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