data_10086 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; RA domain of guanine nucleotide exchange factor for Rap1 ; _BMRB_accession_number 10086 _BMRB_flat_file_name bmr10086.str _Entry_type original _Submission_date 2007-01-24 _Accession_date 2007-01-24 _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 Nagashima T. . . 2 Tochio N. . . 3 Kigawa T. . . 4 Hayashi F. . . 5 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 560 "13C chemical shifts" 420 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-14 original author . stop_ _Original_release_date 2008-08-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'RA domain of guanine nucleotide exchange factor for Rap1' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nagashima T. . . 2 Tochio N. . . 3 Kigawa T. . . 4 Hayashi F. . . 5 Yokoyama S. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Rap guanine nucleotide exchange factor 5' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Rap guanine nucleotide exchange factor 5' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state 'protein monomer' _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'RA domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; GSSGSSGEEIFCHVYITEHS YVSVKAKVSSIAQEILKVVA EKIQYAEEDLALVAITFSGE KHELQPNDLVISKSLEASGR IYVYRKDLADTLNPFAENSG PSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 GLU 9 GLU 10 ILE 11 PHE 12 CYS 13 HIS 14 VAL 15 TYR 16 ILE 17 THR 18 GLU 19 HIS 20 SER 21 TYR 22 VAL 23 SER 24 VAL 25 LYS 26 ALA 27 LYS 28 VAL 29 SER 30 SER 31 ILE 32 ALA 33 GLN 34 GLU 35 ILE 36 LEU 37 LYS 38 VAL 39 VAL 40 ALA 41 GLU 42 LYS 43 ILE 44 GLN 45 TYR 46 ALA 47 GLU 48 GLU 49 ASP 50 LEU 51 ALA 52 LEU 53 VAL 54 ALA 55 ILE 56 THR 57 PHE 58 SER 59 GLY 60 GLU 61 LYS 62 HIS 63 GLU 64 LEU 65 GLN 66 PRO 67 ASN 68 ASP 69 LEU 70 VAL 71 ILE 72 SER 73 LYS 74 SER 75 LEU 76 GLU 77 ALA 78 SER 79 GLY 80 ARG 81 ILE 82 TYR 83 VAL 84 TYR 85 ARG 86 LYS 87 ASP 88 LEU 89 ALA 90 ASP 91 THR 92 LEU 93 ASN 94 PRO 95 PHE 96 ALA 97 GLU 98 ASN 99 SER 100 GLY 101 PRO 102 SER 103 SER 104 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 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 1WGY "Ra Domain Of Guanine Nucleotide Exchange Factor For Rap1" 100.00 104 100.00 100.00 6.38e-67 DBJ BAA13406 "KIAA0277 [Homo sapiens]" 87.50 583 100.00 100.00 5.64e-51 DBJ BAG09689 "Rap guanine nucleotide exchange factor 5 [synthetic construct]" 87.50 580 100.00 100.00 6.17e-51 DBJ BAG58663 "unnamed protein product [Homo sapiens]" 87.50 546 98.90 98.90 3.12e-50 GB EAW93745 "hCG38228, isoform CRA_a [Homo sapiens]" 87.50 581 100.00 100.00 4.36e-51 GB EAW93746 "hCG38228, isoform CRA_b [Homo sapiens]" 87.50 580 100.00 100.00 6.17e-51 REF XP_011513954 "PREDICTED: rap guanine nucleotide exchange factor 5 isoform X3 [Homo sapiens]" 87.50 554 100.00 100.00 1.80e-51 REF XP_012303210 "PREDICTED: rap guanine nucleotide exchange factor 5 isoform X1 [Aotus nancymaae]" 85.58 736 98.88 100.00 6.48e-51 SP Q92565 "RecName: Full=Rap guanine nucleotide exchange factor 5; AltName: Full=Guanine nucleotide exchange factor for Rap1; AltName: Ful" 87.50 580 100.00 100.00 6.17e-51 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'cell free synthesis' . . . . plasmid P030804-93 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 $entity_1 1.04 mM '[U-13C; U-15N]' d-TRIS 20 mM . NaCl 100 mM . d-DTT 1 mM . NaN3 0.02 % . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 20020425 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Kujira _Version 0.8992 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CYANA _Version 1.0.7 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _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_ save_3D_13C-separated_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_15N-separated_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.5 0.05 pH pressure 1 0.001 atm temperature 296 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 . indirect . . . 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_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 $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'Rap guanine nucleotide exchange factor 5' _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 7 7 GLY HA2 H 4.002 0.030 1 2 7 7 GLY HA3 H 4.002 0.030 1 3 7 7 GLY C C 174.029 0.300 1 4 7 7 GLY CA C 45.485 0.300 1 5 8 8 GLU H H 8.249 0.030 1 6 8 8 GLU HA H 4.296 0.030 1 7 8 8 GLU HB2 H 2.082 0.030 2 8 8 8 GLU HB3 H 1.949 0.030 2 9 8 8 GLU HG2 H 2.259 0.030 1 10 8 8 GLU HG3 H 2.259 0.030 1 11 8 8 GLU CA C 56.593 0.300 1 12 8 8 GLU CB C 30.435 0.300 1 13 8 8 GLU CG C 36.333 0.300 1 14 8 8 GLU N N 120.092 0.300 1 15 9 9 GLU H H 8.294 0.030 1 16 9 9 GLU HA H 4.445 0.030 1 17 9 9 GLU HB2 H 1.872 0.030 2 18 9 9 GLU HB3 H 1.789 0.030 2 19 9 9 GLU HG2 H 2.187 0.030 2 20 9 9 GLU HG3 H 2.030 0.030 2 21 9 9 GLU CA C 56.232 0.300 1 22 9 9 GLU CB C 31.240 0.300 1 23 9 9 GLU CG C 36.858 0.300 1 24 9 9 GLU N N 121.431 0.300 1 25 10 10 ILE H H 8.326 0.030 1 26 10 10 ILE HA H 4.314 0.030 1 27 10 10 ILE HB H 1.704 0.030 1 28 10 10 ILE HG12 H 1.252 0.030 2 29 10 10 ILE HG13 H 0.920 0.030 2 30 10 10 ILE HG2 H 0.707 0.030 1 31 10 10 ILE HD1 H 0.714 0.030 1 32 10 10 ILE C C 173.988 0.300 1 33 10 10 ILE CA C 59.776 0.300 1 34 10 10 ILE CB C 40.850 0.300 1 35 10 10 ILE CG1 C 26.798 0.300 1 36 10 10 ILE CG2 C 17.980 0.300 1 37 10 10 ILE CD1 C 13.840 0.300 1 38 11 11 PHE H H 8.345 0.030 1 39 11 11 PHE HA H 4.959 0.030 1 40 11 11 PHE HB2 H 2.684 0.030 2 41 11 11 PHE HB3 H 2.574 0.030 2 42 11 11 PHE HD1 H 7.042 0.030 1 43 11 11 PHE HD2 H 7.042 0.030 1 44 11 11 PHE HE1 H 7.294 0.030 1 45 11 11 PHE HE2 H 7.294 0.030 1 46 11 11 PHE HZ H 7.286 0.030 1 47 11 11 PHE CA C 57.300 0.300 1 48 11 11 PHE CB C 41.348 0.300 1 49 11 11 PHE CD1 C 131.588 0.300 1 50 11 11 PHE CD2 C 131.588 0.300 1 51 11 11 PHE CE1 C 131.386 0.300 1 52 11 11 PHE CE2 C 131.386 0.300 1 53 11 11 PHE CZ C 129.652 0.300 1 54 11 11 PHE N N 120.756 0.300 1 55 12 12 CYS H H 9.254 0.030 1 56 12 12 CYS HA H 4.499 0.030 1 57 12 12 CYS HB2 H 2.614 0.030 2 58 12 12 CYS HB3 H 2.439 0.030 2 59 12 12 CYS CA C 57.281 0.300 1 60 12 12 CYS CB C 28.910 0.300 1 61 12 12 CYS N N 122.032 0.300 1 62 13 13 HIS H H 8.865 0.030 1 63 13 13 HIS HA H 5.161 0.030 1 64 13 13 HIS HB2 H 2.957 0.030 2 65 13 13 HIS HB3 H 2.030 0.030 2 66 13 13 HIS HD2 H 6.679 0.030 1 67 13 13 HIS HE1 H 7.545 0.030 1 68 13 13 HIS C C 173.699 0.300 1 69 13 13 HIS CA C 53.999 0.300 1 70 13 13 HIS CB C 30.851 0.300 1 71 13 13 HIS CD2 C 118.436 0.300 1 72 13 13 HIS CE1 C 138.233 0.300 1 73 13 13 HIS N N 128.705 0.300 1 74 14 14 VAL H H 8.940 0.030 1 75 14 14 VAL HA H 4.358 0.030 1 76 14 14 VAL HB H 1.857 0.030 1 77 14 14 VAL HG1 H 0.726 0.030 1 78 14 14 VAL HG2 H 0.705 0.030 1 79 14 14 VAL C C 175.262 0.300 1 80 14 14 VAL CA C 61.408 0.300 1 81 14 14 VAL CB C 32.520 0.300 1 82 14 14 VAL CG1 C 22.632 0.300 2 83 14 14 VAL CG2 C 20.717 0.300 2 84 14 14 VAL N N 124.309 0.300 1 85 15 15 TYR H H 9.925 0.030 1 86 15 15 TYR HA H 4.221 0.030 1 87 15 15 TYR HB2 H 2.685 0.030 2 88 15 15 TYR HB3 H 1.789 0.030 2 89 15 15 TYR HD1 H 7.325 0.030 1 90 15 15 TYR HD2 H 7.325 0.030 1 91 15 15 TYR HE1 H 6.543 0.030 1 92 15 15 TYR HE2 H 6.543 0.030 1 93 15 15 TYR C C 174.943 0.300 1 94 15 15 TYR CA C 60.283 0.300 1 95 15 15 TYR CB C 37.312 0.300 1 96 15 15 TYR CD1 C 133.489 0.300 1 97 15 15 TYR CD2 C 133.489 0.300 1 98 15 15 TYR CE1 C 117.176 0.300 1 99 15 15 TYR CE2 C 117.176 0.300 1 100 15 15 TYR N N 129.253 0.300 1 101 16 16 ILE H H 8.912 0.030 1 102 16 16 ILE HA H 4.335 0.030 1 103 16 16 ILE HB H 1.703 0.030 1 104 16 16 ILE HG12 H 1.447 0.030 2 105 16 16 ILE HG13 H 0.816 0.030 2 106 16 16 ILE HG2 H 0.739 0.030 1 107 16 16 ILE HD1 H 0.628 0.030 1 108 16 16 ILE C C 177.280 0.300 1 109 16 16 ILE CA C 62.670 0.300 1 110 16 16 ILE CB C 39.683 0.300 1 111 16 16 ILE CG1 C 28.145 0.300 1 112 16 16 ILE CG2 C 18.389 0.300 1 113 16 16 ILE CD1 C 13.760 0.300 1 114 16 16 ILE N N 121.861 0.300 1 115 17 17 THR H H 7.998 0.030 1 116 17 17 THR HA H 4.939 0.030 1 117 17 17 THR HB H 4.768 0.030 1 118 17 17 THR HG2 H 1.242 0.030 1 119 17 17 THR C C 174.016 0.300 1 120 17 17 THR CA C 59.478 0.300 1 121 17 17 THR CB C 71.843 0.300 1 122 17 17 THR CG2 C 22.046 0.300 1 123 17 17 THR N N 109.659 0.300 1 124 18 18 GLU H H 8.897 0.030 1 125 18 18 GLU HA H 4.221 0.030 1 126 18 18 GLU HB2 H 1.886 0.030 2 127 18 18 GLU HB3 H 1.737 0.030 2 128 18 18 GLU HG2 H 2.090 0.030 1 129 18 18 GLU HG3 H 2.090 0.030 1 130 18 18 GLU C C 176.744 0.300 1 131 18 18 GLU CA C 59.313 0.300 1 132 18 18 GLU CB C 29.640 0.300 1 133 18 18 GLU CG C 35.936 0.300 1 134 18 18 GLU N N 115.798 0.300 1 135 19 19 HIS H H 7.843 0.030 1 136 19 19 HIS HA H 5.059 0.030 1 137 19 19 HIS HB2 H 3.425 0.030 2 138 19 19 HIS HB3 H 2.897 0.030 2 139 19 19 HIS HD2 H 7.105 0.030 1 140 19 19 HIS HE1 H 7.834 0.030 1 141 19 19 HIS C C 175.220 0.300 1 142 19 19 HIS CA C 55.562 0.300 1 143 19 19 HIS CB C 32.747 0.300 1 144 19 19 HIS CD2 C 119.709 0.300 1 145 19 19 HIS CE1 C 138.651 0.300 1 146 19 19 HIS N N 111.237 0.300 1 147 20 20 SER H H 7.716 0.030 1 148 20 20 SER HA H 4.777 0.030 1 149 20 20 SER HB2 H 3.779 0.030 2 150 20 20 SER HB3 H 3.669 0.030 2 151 20 20 SER C C 171.700 0.300 1 152 20 20 SER CA C 57.312 0.300 1 153 20 20 SER CB C 65.211 0.300 1 154 20 20 SER N N 115.699 0.300 1 155 21 21 TYR H H 7.925 0.030 1 156 21 21 TYR HA H 5.212 0.030 1 157 21 21 TYR HB2 H 1.879 0.030 2 158 21 21 TYR HB3 H 1.231 0.030 2 159 21 21 TYR HD1 H 6.255 0.030 1 160 21 21 TYR HD2 H 6.255 0.030 1 161 21 21 TYR HE1 H 6.291 0.030 1 162 21 21 TYR HE2 H 6.291 0.030 1 163 21 21 TYR C C 174.037 0.300 1 164 21 21 TYR CA C 54.903 0.300 1 165 21 21 TYR CB C 40.378 0.300 1 166 21 21 TYR CD1 C 133.157 0.300 1 167 21 21 TYR CD2 C 133.157 0.300 1 168 21 21 TYR CE1 C 117.416 0.300 1 169 21 21 TYR CE2 C 117.416 0.300 1 170 21 21 TYR N N 120.166 0.300 1 171 22 22 VAL H H 9.097 0.030 1 172 22 22 VAL HA H 4.357 0.030 1 173 22 22 VAL HB H 1.947 0.030 1 174 22 22 VAL HG1 H 0.841 0.030 1 175 22 22 VAL HG2 H 0.834 0.030 1 176 22 22 VAL C C 174.603 0.300 1 177 22 22 VAL CA C 59.630 0.300 1 178 22 22 VAL CB C 34.350 0.300 1 179 22 22 VAL CG1 C 21.695 0.300 2 180 22 22 VAL CG2 C 20.207 0.300 2 181 22 22 VAL N N 117.389 0.300 1 182 23 23 SER H H 8.698 0.030 1 183 23 23 SER HA H 5.253 0.030 1 184 23 23 SER HB2 H 3.723 0.030 2 185 23 23 SER HB3 H 3.571 0.030 2 186 23 23 SER C C 174.160 0.300 1 187 23 23 SER CA C 57.417 0.300 1 188 23 23 SER CB C 63.457 0.300 1 189 23 23 SER N N 121.046 0.300 1 190 24 24 VAL H H 9.096 0.030 1 191 24 24 VAL HA H 4.463 0.030 1 192 24 24 VAL HB H 2.076 0.030 1 193 24 24 VAL HG1 H 1.022 0.030 1 194 24 24 VAL HG2 H 0.875 0.030 1 195 24 24 VAL C C 174.778 0.300 1 196 24 24 VAL CA C 60.648 0.300 1 197 24 24 VAL CB C 34.812 0.300 1 198 24 24 VAL CG1 C 21.829 0.300 2 199 24 24 VAL CG2 C 20.704 0.300 2 200 24 24 VAL N N 125.974 0.300 1 201 25 25 LYS H H 8.795 0.030 1 202 25 25 LYS HA H 3.977 0.030 1 203 25 25 LYS HB2 H 1.580 0.030 1 204 25 25 LYS HB3 H 1.580 0.030 1 205 25 25 LYS HG2 H 1.073 0.030 1 206 25 25 LYS HG3 H 1.073 0.030 1 207 25 25 LYS HD2 H 1.523 0.030 1 208 25 25 LYS HD3 H 1.523 0.030 1 209 25 25 LYS HE2 H 2.838 0.030 1 210 25 25 LYS HE3 H 2.838 0.030 1 211 25 25 LYS CA C 57.418 0.300 1 212 25 25 LYS CB C 32.166 0.300 1 213 25 25 LYS CG C 24.994 0.300 1 214 25 25 LYS CD C 29.188 0.300 1 215 25 25 LYS CE C 41.883 0.300 1 216 25 25 LYS N N 128.739 0.300 1 217 26 26 ALA H H 8.570 0.030 1 218 26 26 ALA HA H 4.610 0.030 1 219 26 26 ALA HB H 1.177 0.030 1 220 26 26 ALA C C 174.668 0.300 1 221 26 26 ALA CA C 50.630 0.300 1 222 26 26 ALA CB C 22.609 0.300 1 223 26 26 ALA N N 128.842 0.300 1 224 27 27 LYS H H 8.678 0.030 1 225 27 27 LYS HA H 4.819 0.030 1 226 27 27 LYS HB2 H 1.964 0.030 2 227 27 27 LYS HB3 H 1.697 0.030 2 228 27 27 LYS HG2 H 1.389 0.030 1 229 27 27 LYS HG3 H 1.389 0.030 1 230 27 27 LYS HD2 H 1.637 0.030 2 231 27 27 LYS HD3 H 1.566 0.030 2 232 27 27 LYS HE2 H 2.911 0.030 1 233 27 27 LYS HE3 H 2.911 0.030 1 234 27 27 LYS C C 178.383 0.300 1 235 27 27 LYS CA C 54.474 0.300 1 236 27 27 LYS CB C 36.288 0.300 1 237 27 27 LYS CG C 25.138 0.300 1 238 27 27 LYS CD C 29.362 0.300 1 239 27 27 LYS CE C 42.169 0.300 1 240 27 27 LYS N N 117.074 0.300 1 241 28 28 VAL H H 8.885 0.030 1 242 28 28 VAL HA H 3.804 0.030 1 243 28 28 VAL HB H 2.200 0.030 1 244 28 28 VAL HG1 H 1.015 0.030 1 245 28 28 VAL HG2 H 1.024 0.030 1 246 28 28 VAL C C 176.462 0.300 1 247 28 28 VAL CA C 65.748 0.300 1 248 28 28 VAL CB C 31.375 0.300 1 249 28 28 VAL CG1 C 21.388 0.300 2 250 28 28 VAL CG2 C 20.653 0.300 2 251 29 29 SER H H 7.235 0.030 1 252 29 29 SER HA H 4.474 0.030 1 253 29 29 SER HB2 H 4.191 0.030 2 254 29 29 SER HB3 H 3.727 0.030 2 255 29 29 SER C C 175.107 0.300 1 256 29 29 SER CA C 56.985 0.300 1 257 29 29 SER CB C 63.670 0.300 1 258 29 29 SER N N 109.525 0.300 1 259 30 30 SER H H 7.922 0.030 1 260 30 30 SER HA H 4.556 0.030 1 261 30 30 SER HB2 H 3.850 0.030 1 262 30 30 SER HB3 H 3.850 0.030 1 263 30 30 SER CA C 61.755 0.300 1 264 30 30 SER CB C 63.765 0.300 1 265 30 30 SER N N 120.399 0.300 1 266 31 31 ILE H H 8.207 0.030 1 267 31 31 ILE HA H 5.328 0.030 1 268 31 31 ILE HB H 2.414 0.030 1 269 31 31 ILE HG12 H 1.429 0.030 2 270 31 31 ILE HG13 H 1.387 0.030 2 271 31 31 ILE HG2 H 0.939 0.030 1 272 31 31 ILE HD1 H 1.093 0.030 1 273 31 31 ILE C C 178.195 0.300 1 274 31 31 ILE CA C 59.436 0.300 1 275 31 31 ILE CB C 40.079 0.300 1 276 31 31 ILE CG1 C 26.381 0.300 1 277 31 31 ILE CG2 C 17.821 0.300 1 278 31 31 ILE CD1 C 13.601 0.300 1 279 31 31 ILE N N 116.909 0.300 1 280 32 32 ALA H H 8.881 0.030 1 281 32 32 ALA HA H 3.677 0.030 1 282 32 32 ALA HB H 1.497 0.030 1 283 32 32 ALA C C 179.524 0.300 1 284 32 32 ALA CA C 56.226 0.300 1 285 32 32 ALA CB C 18.483 0.300 1 286 32 32 ALA N N 126.158 0.300 1 287 33 33 GLN H H 9.347 0.030 1 288 33 33 GLN HA H 3.990 0.030 1 289 33 33 GLN HB2 H 2.254 0.030 2 290 33 33 GLN HB3 H 1.943 0.030 2 291 33 33 GLN HG2 H 2.475 0.030 2 292 33 33 GLN HG3 H 2.394 0.030 2 293 33 33 GLN HE21 H 7.860 0.030 2 294 33 33 GLN HE22 H 6.917 0.030 2 295 33 33 GLN C C 178.176 0.300 1 296 33 33 GLN CA C 59.265 0.300 1 297 33 33 GLN CB C 29.053 0.300 1 298 33 33 GLN CG C 33.291 0.300 1 299 33 33 GLN N N 115.801 0.300 1 300 33 33 GLN NE2 N 113.108 0.300 1 301 34 34 GLU H H 7.209 0.030 1 302 34 34 GLU HA H 4.069 0.030 1 303 34 34 GLU HB2 H 2.484 0.030 2 304 34 34 GLU HB3 H 2.145 0.030 2 305 34 34 GLU HG2 H 2.383 0.030 2 306 34 34 GLU HG3 H 2.341 0.030 2 307 34 34 GLU C C 179.267 0.300 1 308 34 34 GLU CA C 58.596 0.300 1 309 34 34 GLU CB C 30.044 0.300 1 310 34 34 GLU CG C 36.912 0.300 1 311 34 34 GLU N N 116.139 0.300 1 312 35 35 ILE H H 7.391 0.030 1 313 35 35 ILE HA H 3.901 0.030 1 314 35 35 ILE HB H 2.112 0.030 1 315 35 35 ILE HG12 H 1.643 0.030 2 316 35 35 ILE HG13 H 1.320 0.030 2 317 35 35 ILE HG2 H 0.836 0.030 1 318 35 35 ILE HD1 H 0.752 0.030 1 319 35 35 ILE C C 178.155 0.300 1 320 35 35 ILE CA C 62.016 0.300 1 321 35 35 ILE CB C 36.232 0.300 1 322 35 35 ILE CG1 C 28.559 0.300 1 323 35 35 ILE CG2 C 18.392 0.300 1 324 35 35 ILE CD1 C 9.925 0.300 1 325 35 35 ILE N N 119.695 0.300 1 326 36 36 LEU H H 8.924 0.030 1 327 36 36 LEU HA H 3.878 0.030 1 328 36 36 LEU HB2 H 1.759 0.030 2 329 36 36 LEU HB3 H 1.656 0.030 2 330 36 36 LEU HG H 1.583 0.030 1 331 36 36 LEU HD1 H 0.915 0.030 1 332 36 36 LEU HD2 H 0.899 0.030 1 333 36 36 LEU C C 177.619 0.300 1 334 36 36 LEU CA C 58.065 0.300 1 335 36 36 LEU CB C 42.193 0.300 1 336 36 36 LEU CG C 27.048 0.300 1 337 36 36 LEU CD1 C 25.490 0.300 2 338 36 36 LEU CD2 C 24.306 0.300 2 339 36 36 LEU N N 120.699 0.300 1 340 37 37 LYS H H 7.553 0.030 1 341 37 37 LYS HA H 3.883 0.030 1 342 37 37 LYS HB2 H 2.037 0.030 2 343 37 37 LYS HB3 H 1.920 0.030 2 344 37 37 LYS HG2 H 1.648 0.030 2 345 37 37 LYS HG3 H 1.470 0.030 2 346 37 37 LYS HD2 H 1.767 0.030 1 347 37 37 LYS HD3 H 1.767 0.030 1 348 37 37 LYS HE2 H 3.053 0.030 1 349 37 37 LYS HE3 H 3.053 0.030 1 350 37 37 LYS C C 178.876 0.300 1 351 37 37 LYS CA C 60.375 0.300 1 352 37 37 LYS CB C 32.564 0.300 1 353 37 37 LYS CG C 24.755 0.300 1 354 37 37 LYS CD C 29.361 0.300 1 355 37 37 LYS CE C 41.927 0.300 1 356 37 37 LYS N N 117.749 0.300 1 357 38 38 VAL H H 7.050 0.030 1 358 38 38 VAL HA H 3.912 0.030 1 359 38 38 VAL HB H 2.267 0.030 1 360 38 38 VAL HG1 H 1.110 0.030 1 361 38 38 VAL HG2 H 1.195 0.030 1 362 38 38 VAL C C 178.804 0.300 1 363 38 38 VAL CA C 65.740 0.300 1 364 38 38 VAL CB C 31.999 0.300 1 365 38 38 VAL CG1 C 22.346 0.300 2 366 38 38 VAL CG2 C 21.789 0.300 2 367 38 38 VAL N N 117.773 0.300 1 368 39 39 VAL H H 8.294 0.030 1 369 39 39 VAL HA H 3.312 0.030 1 370 39 39 VAL HB H 2.172 0.030 1 371 39 39 VAL HG1 H 0.970 0.030 1 372 39 39 VAL HG2 H 0.809 0.030 1 373 39 39 VAL C C 176.868 0.300 1 374 39 39 VAL CA C 67.367 0.300 1 375 39 39 VAL CB C 31.761 0.300 1 376 39 39 VAL CG1 C 23.942 0.300 2 377 39 39 VAL CG2 C 21.451 0.300 2 378 39 39 VAL N N 120.331 0.300 1 379 40 40 ALA H H 8.932 0.030 1 380 40 40 ALA HA H 3.861 0.030 1 381 40 40 ALA HB H 1.627 0.030 1 382 40 40 ALA C C 179.545 0.300 1 383 40 40 ALA CA C 55.876 0.300 1 384 40 40 ALA CB C 18.239 0.300 1 385 40 40 ALA N N 120.380 0.300 1 386 41 41 GLU H H 7.320 0.030 1 387 41 41 GLU HA H 4.135 0.030 1 388 41 41 GLU HB2 H 2.254 0.030 1 389 41 41 GLU HB3 H 2.254 0.030 1 390 41 41 GLU HG2 H 2.529 0.030 2 391 41 41 GLU HG3 H 2.286 0.030 2 392 41 41 GLU C C 179.515 0.300 1 393 41 41 GLU CA C 58.976 0.300 1 394 41 41 GLU CB C 29.716 0.300 1 395 41 41 GLU CG C 36.319 0.300 1 396 41 41 GLU N N 115.788 0.300 1 397 42 42 LYS H H 8.021 0.030 1 398 42 42 LYS HA H 4.205 0.030 1 399 42 42 LYS HB2 H 2.056 0.030 2 400 42 42 LYS HB3 H 1.937 0.030 2 401 42 42 LYS HG2 H 1.619 0.030 1 402 42 42 LYS HG3 H 1.619 0.030 1 403 42 42 LYS HD2 H 1.675 0.030 2 404 42 42 LYS HD3 H 1.630 0.030 2 405 42 42 LYS HE2 H 3.073 0.030 2 406 42 42 LYS HE3 H 2.972 0.030 2 407 42 42 LYS C C 179.030 0.300 1 408 42 42 LYS CA C 58.717 0.300 1 409 42 42 LYS CB C 32.574 0.300 1 410 42 42 LYS CG C 25.248 0.300 1 411 42 42 LYS CD C 28.816 0.300 1 412 42 42 LYS CE C 42.163 0.300 1 413 42 42 LYS N N 118.788 0.300 1 414 43 43 ILE H H 8.268 0.030 1 415 43 43 ILE HA H 4.514 0.030 1 416 43 43 ILE HB H 2.111 0.030 1 417 43 43 ILE HG12 H 1.556 0.030 2 418 43 43 ILE HG13 H 1.311 0.030 2 419 43 43 ILE HG2 H 0.752 0.030 1 420 43 43 ILE HD1 H 0.459 0.030 1 421 43 43 ILE C C 174.799 0.300 1 422 43 43 ILE CA C 61.256 0.300 1 423 43 43 ILE CB C 38.253 0.300 1 424 43 43 ILE CG1 C 25.324 0.300 1 425 43 43 ILE CG2 C 17.075 0.300 1 426 43 43 ILE CD1 C 14.158 0.300 1 427 43 43 ILE N N 110.174 0.300 1 428 44 44 GLN H H 7.822 0.030 1 429 44 44 GLN HA H 3.904 0.030 1 430 44 44 GLN HB2 H 2.342 0.030 2 431 44 44 GLN HB3 H 2.131 0.030 2 432 44 44 GLN HG2 H 2.285 0.030 2 433 44 44 GLN HG3 H 2.223 0.030 2 434 44 44 GLN HE21 H 7.705 0.030 2 435 44 44 GLN HE22 H 6.824 0.030 2 436 44 44 GLN C C 174.345 0.300 1 437 44 44 GLN CA C 56.940 0.300 1 438 44 44 GLN CB C 25.795 0.300 1 439 44 44 GLN CG C 34.421 0.300 1 440 44 44 GLN N N 117.622 0.300 1 441 44 44 GLN NE2 N 113.138 0.300 1 442 45 45 TYR H H 8.127 0.030 1 443 45 45 TYR HA H 4.633 0.030 1 444 45 45 TYR HB2 H 2.927 0.030 2 445 45 45 TYR HB3 H 2.676 0.030 2 446 45 45 TYR HD1 H 7.267 0.030 1 447 45 45 TYR HD2 H 7.267 0.030 1 448 45 45 TYR HE1 H 6.912 0.030 1 449 45 45 TYR HE2 H 6.912 0.030 1 450 45 45 TYR C C 174.387 0.300 1 451 45 45 TYR CA C 57.046 0.300 1 452 45 45 TYR CB C 43.967 0.300 1 453 45 45 TYR CD1 C 133.435 0.300 1 454 45 45 TYR CD2 C 133.435 0.300 1 455 45 45 TYR CE1 C 118.175 0.300 1 456 45 45 TYR CE2 C 118.175 0.300 1 457 45 45 TYR N N 120.695 0.300 1 458 46 46 ALA H H 8.369 0.030 1 459 46 46 ALA HA H 4.253 0.030 1 460 46 46 ALA HB H 1.404 0.030 1 461 46 46 ALA C C 178.856 0.300 1 462 46 46 ALA CA C 52.508 0.300 1 463 46 46 ALA CB C 18.563 0.300 1 464 46 46 ALA N N 124.652 0.300 1 465 47 47 GLU H H 8.809 0.030 1 466 47 47 GLU HA H 3.704 0.030 1 467 47 47 GLU HB2 H 2.024 0.030 2 468 47 47 GLU HB3 H 1.969 0.030 2 469 47 47 GLU HG2 H 2.148 0.030 1 470 47 47 GLU HG3 H 2.148 0.030 1 471 47 47 GLU C C 178.215 0.300 1 472 47 47 GLU CA C 59.956 0.300 1 473 47 47 GLU CB C 30.174 0.300 1 474 47 47 GLU CG C 36.149 0.300 1 475 48 48 GLU H H 9.182 0.030 1 476 48 48 GLU HA H 4.228 0.030 1 477 48 48 GLU HB2 H 2.064 0.030 1 478 48 48 GLU HB3 H 2.064 0.030 1 479 48 48 GLU HG2 H 2.318 0.030 1 480 48 48 GLU HG3 H 2.318 0.030 1 481 48 48 GLU C C 176.498 0.300 1 482 48 48 GLU CA C 58.414 0.300 1 483 48 48 GLU CB C 28.635 0.300 1 484 48 48 GLU CG C 36.123 0.300 1 485 48 48 GLU N N 115.659 0.300 1 486 49 49 ASP H H 7.761 0.030 1 487 49 49 ASP HA H 4.947 0.030 1 488 49 49 ASP HB2 H 3.279 0.030 2 489 49 49 ASP HB3 H 2.914 0.030 2 490 49 49 ASP C C 174.789 0.300 1 491 49 49 ASP CA C 54.555 0.300 1 492 49 49 ASP CB C 42.054 0.300 1 493 49 49 ASP N N 118.882 0.300 1 494 50 50 LEU H H 7.487 0.030 1 495 50 50 LEU HA H 5.431 0.030 1 496 50 50 LEU HB2 H 1.910 0.030 2 497 50 50 LEU HB3 H 1.374 0.030 2 498 50 50 LEU HG H 2.005 0.030 1 499 50 50 LEU HD1 H 0.772 0.030 1 500 50 50 LEU HD2 H 0.731 0.030 1 501 50 50 LEU C C 175.324 0.300 1 502 50 50 LEU CA C 53.337 0.300 1 503 50 50 LEU CB C 47.695 0.300 1 504 50 50 LEU CG C 25.680 0.300 1 505 50 50 LEU CD1 C 25.985 0.300 2 506 50 50 LEU CD2 C 22.842 0.300 2 507 50 50 LEU N N 119.249 0.300 1 508 51 51 ALA H H 8.551 0.030 1 509 51 51 ALA HA H 4.493 0.030 1 510 51 51 ALA HB H 1.232 0.030 1 511 51 51 ALA C C 175.509 0.300 1 512 51 51 ALA CA C 51.726 0.300 1 513 51 51 ALA CB C 23.656 0.300 1 514 51 51 ALA N N 119.472 0.300 1 515 52 52 LEU H H 9.303 0.030 1 516 52 52 LEU HA H 5.400 0.030 1 517 52 52 LEU HB2 H 1.861 0.030 2 518 52 52 LEU HB3 H 1.267 0.030 2 519 52 52 LEU HG H 1.747 0.030 1 520 52 52 LEU HD1 H 0.859 0.030 1 521 52 52 LEU HD2 H 0.770 0.030 1 522 52 52 LEU C C 175.839 0.300 1 523 52 52 LEU CA C 53.368 0.300 1 524 52 52 LEU CB C 43.631 0.300 1 525 52 52 LEU CG C 26.653 0.300 1 526 52 52 LEU CD1 C 26.373 0.300 2 527 52 52 LEU CD2 C 23.875 0.300 2 528 52 52 LEU N N 120.064 0.300 1 529 53 53 VAL H H 9.199 0.030 1 530 53 53 VAL HA H 4.513 0.030 1 531 53 53 VAL HB H 1.347 0.030 1 532 53 53 VAL HG1 H 0.384 0.030 1 533 53 53 VAL HG2 H 0.338 0.030 1 534 53 53 VAL C C 173.861 0.300 1 535 53 53 VAL CA C 60.223 0.300 1 536 53 53 VAL CB C 35.898 0.300 1 537 53 53 VAL CG1 C 20.925 0.300 2 538 53 53 VAL CG2 C 21.319 0.300 2 539 53 53 VAL N N 121.724 0.300 1 540 54 54 ALA H H 8.910 0.030 1 541 54 54 ALA HA H 5.212 0.030 1 542 54 54 ALA HB H 1.263 0.030 1 543 54 54 ALA C C 176.446 0.300 1 544 54 54 ALA CA C 50.389 0.300 1 545 54 54 ALA CB C 20.233 0.300 1 546 54 54 ALA N N 129.379 0.300 1 547 55 55 ILE H H 9.011 0.030 1 548 55 55 ILE HA H 5.155 0.030 1 549 55 55 ILE HB H 1.810 0.030 1 550 55 55 ILE HG12 H 1.447 0.030 2 551 55 55 ILE HG13 H 0.881 0.030 2 552 55 55 ILE HG2 H 0.834 0.030 1 553 55 55 ILE HD1 H 0.412 0.030 1 554 55 55 ILE C C 177.663 0.300 1 555 55 55 ILE CA C 59.704 0.300 1 556 55 55 ILE CB C 38.740 0.300 1 557 55 55 ILE CG1 C 27.684 0.300 1 558 55 55 ILE CG2 C 16.442 0.300 1 559 55 55 ILE CD1 C 12.124 0.300 1 560 55 55 ILE N N 123.092 0.300 1 561 56 56 THR H H 8.918 0.030 1 562 56 56 THR HA H 4.687 0.030 1 563 56 56 THR HB H 4.687 0.030 1 564 56 56 THR HG2 H 1.300 0.030 1 565 56 56 THR C C 177.390 0.300 1 566 56 56 THR CA C 61.053 0.300 1 567 56 56 THR CB C 71.764 0.300 1 568 56 56 THR CG2 C 21.982 0.300 1 569 56 56 THR N N 118.729 0.300 1 570 57 57 PHE H H 8.768 0.030 1 571 57 57 PHE HA H 4.498 0.030 1 572 57 57 PHE HB2 H 3.270 0.030 2 573 57 57 PHE HB3 H 3.186 0.030 2 574 57 57 PHE HD1 H 7.337 0.030 1 575 57 57 PHE HD2 H 7.337 0.030 1 576 57 57 PHE HE1 H 7.332 0.030 1 577 57 57 PHE HE2 H 7.332 0.030 1 578 57 57 PHE HZ H 7.294 0.030 1 579 57 57 PHE C C 179.082 0.300 1 580 57 57 PHE CA C 60.288 0.300 1 581 57 57 PHE CB C 38.100 0.300 1 582 57 57 PHE CD1 C 131.468 0.300 1 583 57 57 PHE CD2 C 131.468 0.300 1 584 57 57 PHE CE1 C 131.547 0.300 1 585 57 57 PHE CE2 C 131.547 0.300 1 586 57 57 PHE CZ C 130.010 0.300 1 587 57 57 PHE N N 121.213 0.300 1 588 58 58 SER HA H 4.419 0.030 1 589 58 58 SER HB2 H 4.095 0.030 2 590 58 58 SER HB3 H 3.761 0.030 2 591 58 58 SER C C 174.998 0.300 1 592 58 58 SER CA C 58.151 0.300 1 593 58 58 SER CB C 63.332 0.300 1 594 59 59 GLY H H 8.073 0.030 1 595 59 59 GLY HA2 H 4.235 0.030 2 596 59 59 GLY HA3 H 3.489 0.030 2 597 59 59 GLY C C 174.418 0.300 1 598 59 59 GLY CA C 45.327 0.300 1 599 59 59 GLY N N 110.696 0.300 1 600 60 60 GLU H H 7.624 0.030 1 601 60 60 GLU HA H 4.221 0.030 1 602 60 60 GLU HB2 H 1.944 0.030 1 603 60 60 GLU HB3 H 1.944 0.030 1 604 60 60 GLU HG2 H 2.137 0.030 1 605 60 60 GLU HG3 H 2.137 0.030 1 606 60 60 GLU C C 175.189 0.300 1 607 60 60 GLU CA C 56.667 0.300 1 608 60 60 GLU CB C 30.139 0.300 1 609 60 60 GLU CG C 36.363 0.300 1 610 60 60 GLU N N 121.134 0.300 1 611 61 61 LYS H H 8.411 0.030 1 612 61 61 LYS HA H 5.028 0.030 1 613 61 61 LYS HB2 H 1.600 0.030 2 614 61 61 LYS HB3 H 1.405 0.030 2 615 61 61 LYS HG2 H 1.328 0.030 2 616 61 61 LYS HG3 H 1.076 0.030 2 617 61 61 LYS HD2 H 1.532 0.030 1 618 61 61 LYS HD3 H 1.532 0.030 1 619 61 61 LYS HE2 H 2.887 0.030 1 620 61 61 LYS HE3 H 2.887 0.030 1 621 61 61 LYS C C 175.982 0.300 1 622 61 61 LYS CA C 55.389 0.300 1 623 61 61 LYS CB C 34.660 0.300 1 624 61 61 LYS CG C 24.911 0.300 1 625 61 61 LYS CD C 29.444 0.300 1 626 61 61 LYS CE C 41.880 0.300 1 627 61 61 LYS N N 122.591 0.300 1 628 62 62 HIS H H 9.127 0.030 1 629 62 62 HIS HA H 4.797 0.030 1 630 62 62 HIS HB2 H 3.054 0.030 2 631 62 62 HIS HB3 H 2.965 0.030 2 632 62 62 HIS HD2 H 6.738 0.030 1 633 62 62 HIS HE1 H 7.864 0.030 1 634 62 62 HIS C C 173.718 0.300 1 635 62 62 HIS CA C 54.797 0.300 1 636 62 62 HIS CB C 32.399 0.300 1 637 62 62 HIS CD2 C 119.255 0.300 1 638 62 62 HIS CE1 C 138.233 0.300 1 639 62 62 HIS N N 123.332 0.300 1 640 63 63 GLU H H 8.880 0.030 1 641 63 63 GLU HA H 4.255 0.030 1 642 63 63 GLU HB2 H 1.881 0.030 2 643 63 63 GLU HB3 H 1.820 0.030 2 644 63 63 GLU HG2 H 2.063 0.030 1 645 63 63 GLU HG3 H 2.063 0.030 1 646 63 63 GLU C C 176.003 0.300 1 647 63 63 GLU CA C 56.803 0.300 1 648 63 63 GLU CB C 29.820 0.300 1 649 63 63 GLU CG C 35.893 0.300 1 650 63 63 GLU N N 127.134 0.300 1 651 64 64 LEU H H 8.721 0.030 1 652 64 64 LEU HA H 4.521 0.030 1 653 64 64 LEU HB2 H 1.691 0.030 2 654 64 64 LEU HB3 H 1.460 0.030 2 655 64 64 LEU HG H 1.729 0.030 1 656 64 64 LEU HD1 H 0.866 0.030 1 657 64 64 LEU HD2 H 0.856 0.030 1 658 64 64 LEU C C 177.496 0.300 1 659 64 64 LEU CA C 55.679 0.300 1 660 64 64 LEU CB C 40.994 0.300 1 661 64 64 LEU CG C 28.945 0.300 1 662 64 64 LEU CD1 C 25.873 0.300 2 663 64 64 LEU CD2 C 24.772 0.300 2 664 64 64 LEU N N 128.158 0.300 1 665 65 65 GLN H H 9.246 0.030 1 666 65 65 GLN HA H 4.468 0.030 1 667 65 65 GLN HB2 H 2.389 0.030 2 668 65 65 GLN HB3 H 1.784 0.030 2 669 65 65 GLN HG2 H 2.554 0.030 2 670 65 65 GLN HG3 H 2.479 0.030 2 671 65 65 GLN HE21 H 7.528 0.030 2 672 65 65 GLN HE22 H 6.940 0.030 2 673 65 65 GLN C C 175.175 0.300 1 674 65 65 GLN CA C 53.491 0.300 1 675 65 65 GLN CB C 27.353 0.300 1 676 65 65 GLN CG C 34.103 0.300 1 677 65 65 GLN N N 124.736 0.300 1 678 65 65 GLN NE2 N 114.078 0.300 1 679 66 66 PRO HA H 4.231 0.030 1 680 66 66 PRO HB2 H 2.495 0.030 2 681 66 66 PRO HB3 H 1.910 0.030 2 682 66 66 PRO HG2 H 2.160 0.030 2 683 66 66 PRO HG3 H 2.118 0.030 2 684 66 66 PRO HD2 H 3.806 0.030 1 685 66 66 PRO HD3 H 3.806 0.030 1 686 66 66 PRO C C 176.421 0.300 1 687 66 66 PRO CA C 66.093 0.300 1 688 66 66 PRO CB C 32.589 0.300 1 689 66 66 PRO CG C 27.754 0.300 1 690 66 66 PRO CD C 49.867 0.300 1 691 67 67 ASN H H 7.881 0.030 1 692 67 67 ASN HA H 4.960 0.030 1 693 67 67 ASN HB2 H 2.941 0.030 2 694 67 67 ASN HB3 H 2.853 0.030 2 695 67 67 ASN HD21 H 7.557 0.030 2 696 67 67 ASN HD22 H 6.887 0.030 2 697 67 67 ASN C C 175.046 0.300 1 698 67 67 ASN CA C 52.775 0.300 1 699 67 67 ASN CB C 38.237 0.300 1 700 67 67 ASN N N 108.106 0.300 1 701 67 67 ASN ND2 N 112.977 0.300 1 702 68 68 ASP H H 8.032 0.030 1 703 68 68 ASP HA H 4.599 0.030 1 704 68 68 ASP HB2 H 2.939 0.030 2 705 68 68 ASP HB3 H 2.480 0.030 2 706 68 68 ASP C C 176.518 0.300 1 707 68 68 ASP CA C 55.131 0.300 1 708 68 68 ASP CB C 41.615 0.300 1 709 68 68 ASP N N 121.146 0.300 1 710 69 69 LEU H H 8.422 0.030 1 711 69 69 LEU HA H 4.573 0.030 1 712 69 69 LEU HB2 H 1.757 0.030 2 713 69 69 LEU HB3 H 1.700 0.030 2 714 69 69 LEU HG H 1.791 0.030 1 715 69 69 LEU HD1 H 1.004 0.030 1 716 69 69 LEU HD2 H 0.873 0.030 1 717 69 69 LEU CA C 54.996 0.300 1 718 69 69 LEU CB C 41.544 0.300 1 719 69 69 LEU CG C 27.325 0.300 1 720 69 69 LEU CD1 C 25.678 0.300 2 721 69 69 LEU CD2 C 23.590 0.300 2 722 69 69 LEU N N 121.345 0.300 1 723 70 70 VAL H H 7.265 0.030 1 724 70 70 VAL HB H 1.830 0.030 1 725 70 70 VAL HG1 H 0.778 0.030 1 726 70 70 VAL HG2 H 0.775 0.030 1 727 70 70 VAL CA C 64.378 0.300 1 728 70 70 VAL CB C 32.397 0.300 1 729 70 70 VAL CG1 C 21.438 0.300 2 730 70 70 VAL CG2 C 20.797 0.300 2 731 70 70 VAL N N 118.316 0.300 1 732 71 71 ILE H H 9.025 0.030 1 733 71 71 ILE HA H 4.084 0.030 1 734 71 71 ILE HB H 2.113 0.030 1 735 71 71 ILE HG12 H 1.337 0.030 1 736 71 71 ILE HG13 H 1.337 0.030 1 737 71 71 ILE HG2 H 0.866 0.030 1 738 71 71 ILE HD1 H 0.636 0.030 1 739 71 71 ILE CA C 61.032 0.300 1 740 71 71 ILE CB C 36.071 0.300 1 741 71 71 ILE CG1 C 27.623 0.300 1 742 71 71 ILE CG2 C 17.614 0.300 1 743 71 71 ILE CD1 C 11.339 0.300 1 744 72 72 SER H H 7.798 0.030 1 745 72 72 SER HB2 H 3.960 0.030 2 746 72 72 SER HB3 H 3.843 0.030 2 747 72 72 SER CB C 63.767 0.300 1 748 72 72 SER N N 117.699 0.300 1 749 73 73 LYS HA H 4.227 0.030 1 750 73 73 LYS HB2 H 1.848 0.030 1 751 73 73 LYS HB3 H 1.848 0.030 1 752 73 73 LYS HG2 H 1.495 0.030 2 753 73 73 LYS HG3 H 1.429 0.030 2 754 73 73 LYS HD2 H 1.657 0.030 2 755 73 73 LYS HD3 H 1.622 0.030 2 756 73 73 LYS HE2 H 2.896 0.030 1 757 73 73 LYS HE3 H 2.896 0.030 1 758 73 73 LYS CA C 57.469 0.300 1 759 73 73 LYS CB C 31.933 0.300 1 760 73 73 LYS CG C 24.723 0.300 1 761 73 73 LYS CD C 28.343 0.300 1 762 73 73 LYS CE C 41.897 0.300 1 763 74 74 SER HA H 4.287 0.030 1 764 74 74 SER HB2 H 3.944 0.030 2 765 74 74 SER HB3 H 3.884 0.030 2 766 74 74 SER CB C 63.269 0.300 1 767 75 75 LEU H H 8.100 0.030 1 768 75 75 LEU HA H 4.220 0.030 1 769 75 75 LEU HB2 H 1.759 0.030 2 770 75 75 LEU HB3 H 1.630 0.030 2 771 75 75 LEU HG H 1.689 0.030 1 772 75 75 LEU HD1 H 0.864 0.030 1 773 75 75 LEU HD2 H 0.841 0.030 1 774 75 75 LEU CA C 56.527 0.300 1 775 75 75 LEU CB C 41.875 0.300 1 776 75 75 LEU CG C 27.057 0.300 1 777 75 75 LEU CD1 C 25.161 0.300 2 778 75 75 LEU CD2 C 23.262 0.300 2 779 75 75 LEU N N 119.512 0.300 1 780 76 76 GLU HA H 4.217 0.030 1 781 76 76 GLU HB2 H 2.080 0.030 1 782 76 76 GLU HB3 H 2.080 0.030 1 783 76 76 GLU HG2 H 2.371 0.030 1 784 76 76 GLU HG3 H 2.371 0.030 1 785 76 76 GLU CA C 58.108 0.300 1 786 76 76 GLU CB C 29.988 0.300 1 787 76 76 GLU CG C 36.464 0.300 1 788 77 77 ALA H H 8.006 0.030 1 789 77 77 ALA HA H 4.382 0.030 1 790 77 77 ALA HB H 1.418 0.030 1 791 77 77 ALA C C 177.720 0.300 1 792 77 77 ALA CA C 52.896 0.300 1 793 77 77 ALA CB C 18.956 0.300 1 794 78 78 SER H H 8.034 0.030 1 795 78 78 SER HA H 4.506 0.030 1 796 78 78 SER HB2 H 3.934 0.030 1 797 78 78 SER HB3 H 3.934 0.030 1 798 78 78 SER C C 174.188 0.300 1 799 78 78 SER CA C 58.621 0.300 1 800 78 78 SER CB C 63.800 0.300 1 801 78 78 SER N N 112.438 0.300 1 802 79 79 GLY HA2 H 4.007 0.030 2 803 79 79 GLY HA3 H 3.539 0.030 2 804 79 79 GLY C C 172.111 0.300 1 805 79 79 GLY CA C 45.416 0.300 1 806 80 80 ARG H H 8.144 0.030 1 807 80 80 ARG HA H 4.596 0.030 1 808 80 80 ARG HB2 H 1.511 0.030 2 809 80 80 ARG HB3 H 1.414 0.030 2 810 80 80 ARG HG2 H 1.434 0.030 2 811 80 80 ARG HG3 H 1.266 0.030 2 812 80 80 ARG HD2 H 2.709 0.030 2 813 80 80 ARG HD3 H 2.596 0.030 2 814 80 80 ARG C C 174.582 0.300 1 815 80 80 ARG CA C 55.055 0.300 1 816 80 80 ARG CB C 35.561 0.300 1 817 80 80 ARG CG C 27.327 0.300 1 818 80 80 ARG CD C 43.340 0.300 1 819 80 80 ARG N N 119.894 0.300 1 820 81 81 ILE H H 8.999 0.030 1 821 81 81 ILE HA H 4.783 0.030 1 822 81 81 ILE HB H 2.029 0.030 1 823 81 81 ILE HG12 H 1.545 0.030 2 824 81 81 ILE HG13 H 1.144 0.030 2 825 81 81 ILE HG2 H 0.873 0.030 1 826 81 81 ILE HD1 H 0.767 0.030 1 827 81 81 ILE C C 174.592 0.300 1 828 81 81 ILE CA C 59.964 0.300 1 829 81 81 ILE CB C 38.183 0.300 1 830 81 81 ILE CG1 C 27.543 0.300 1 831 81 81 ILE CG2 C 19.572 0.300 1 832 81 81 ILE CD1 C 12.273 0.300 1 833 81 81 ILE N N 122.573 0.300 1 834 82 82 TYR H H 9.529 0.030 1 835 82 82 TYR HA H 5.703 0.030 1 836 82 82 TYR HB2 H 2.958 0.030 2 837 82 82 TYR HB3 H 2.781 0.030 2 838 82 82 TYR HD1 H 7.042 0.030 1 839 82 82 TYR HD2 H 7.042 0.030 1 840 82 82 TYR HE1 H 6.458 0.030 1 841 82 82 TYR HE2 H 6.458 0.030 1 842 82 82 TYR C C 175.725 0.300 1 843 82 82 TYR CA C 56.301 0.300 1 844 82 82 TYR CB C 43.479 0.300 1 845 82 82 TYR CD1 C 133.812 0.300 1 846 82 82 TYR CD2 C 133.812 0.300 1 847 82 82 TYR CE1 C 118.653 0.300 1 848 82 82 TYR CE2 C 118.653 0.300 1 849 82 82 TYR N N 125.631 0.300 1 850 83 83 VAL H H 8.563 0.030 1 851 83 83 VAL HA H 5.327 0.030 1 852 83 83 VAL HB H 1.730 0.030 1 853 83 83 VAL HG1 H 1.011 0.030 1 854 83 83 VAL HG2 H 0.939 0.030 1 855 83 83 VAL C C 172.791 0.300 1 856 83 83 VAL CA C 58.756 0.300 1 857 83 83 VAL CB C 34.021 0.300 1 858 83 83 VAL CG1 C 23.892 0.300 2 859 83 83 VAL CG2 C 19.962 0.300 2 860 83 83 VAL N N 117.030 0.300 1 861 84 84 TYR H H 9.366 0.030 1 862 84 84 TYR HA H 4.967 0.030 1 863 84 84 TYR HB2 H 2.837 0.030 2 864 84 84 TYR HB3 H 2.778 0.030 2 865 84 84 TYR HD1 H 6.829 0.030 1 866 84 84 TYR HD2 H 6.829 0.030 1 867 84 84 TYR HE1 H 6.467 0.030 1 868 84 84 TYR HE2 H 6.467 0.030 1 869 84 84 TYR C C 174.297 0.300 1 870 84 84 TYR CA C 54.842 0.300 1 871 84 84 TYR CB C 42.015 0.300 1 872 84 84 TYR CD1 C 131.419 0.300 1 873 84 84 TYR CD2 C 131.419 0.300 1 874 84 84 TYR CE1 C 117.476 0.300 1 875 84 84 TYR CE2 C 117.476 0.300 1 876 84 84 TYR N N 129.088 0.300 1 877 85 85 ARG H H 8.687 0.030 1 878 85 85 ARG HA H 4.938 0.030 1 879 85 85 ARG HB2 H 1.579 0.030 2 880 85 85 ARG HB3 H 1.446 0.030 2 881 85 85 ARG HG2 H 1.174 0.030 2 882 85 85 ARG HG3 H 1.103 0.030 2 883 85 85 ARG HD2 H 2.713 0.030 2 884 85 85 ARG HD3 H 2.609 0.030 2 885 85 85 ARG C C 176.580 0.300 1 886 85 85 ARG CA C 54.691 0.300 1 887 85 85 ARG CB C 32.173 0.300 1 888 85 85 ARG CG C 26.784 0.300 1 889 85 85 ARG CD C 43.341 0.300 1 890 85 85 ARG N N 117.260 0.300 1 891 86 86 LYS H H 8.635 0.030 1 892 86 86 LYS HA H 4.496 0.030 1 893 86 86 LYS HB2 H 1.792 0.030 2 894 86 86 LYS HB3 H 1.514 0.030 2 895 86 86 LYS HG2 H 1.324 0.030 2 896 86 86 LYS HG3 H 1.191 0.030 2 897 86 86 LYS HD2 H 1.673 0.030 1 898 86 86 LYS HD3 H 1.673 0.030 1 899 86 86 LYS HE2 H 2.941 0.030 1 900 86 86 LYS HE3 H 2.941 0.030 1 901 86 86 LYS CB C 33.773 0.300 1 902 86 86 LYS CG C 25.326 0.300 1 903 86 86 LYS CD C 29.487 0.300 1 904 86 86 LYS CE C 41.945 0.300 1 905 86 86 LYS N N 124.726 0.300 1 906 87 87 ASP H H 8.589 0.030 1 907 87 87 ASP HA H 4.679 0.030 1 908 87 87 ASP HB2 H 2.884 0.030 2 909 87 87 ASP HB3 H 2.688 0.030 2 910 87 87 ASP C C 176.730 0.300 1 911 87 87 ASP CA C 53.368 0.300 1 912 87 87 ASP CB C 41.594 0.300 1 913 87 87 ASP N N 122.565 0.300 1 914 88 88 LEU H H 8.045 0.030 1 915 88 88 LEU HA H 4.282 0.030 1 916 88 88 LEU HB2 H 1.702 0.030 2 917 88 88 LEU HB3 H 1.599 0.030 2 918 88 88 LEU HG H 1.658 0.030 1 919 88 88 LEU HD1 H 0.908 0.030 1 920 88 88 LEU HD2 H 0.883 0.030 1 921 88 88 LEU C C 177.239 0.300 1 922 88 88 LEU CA C 55.860 0.300 1 923 88 88 LEU CB C 42.012 0.300 1 924 88 88 LEU CG C 26.994 0.300 1 925 88 88 LEU CD1 C 25.144 0.300 2 926 88 88 LEU CD2 C 23.340 0.300 2 927 88 88 LEU N N 119.201 0.300 1 928 89 89 ALA H H 8.250 0.030 1 929 89 89 ALA HA H 4.276 0.030 1 930 89 89 ALA HB H 1.400 0.030 1 931 89 89 ALA C C 176.888 0.300 1 932 89 89 ALA CA C 52.502 0.300 1 933 89 89 ALA CB C 18.601 0.300 1 934 89 89 ALA N N 122.962 0.300 1 935 90 90 ASP H H 8.306 0.030 1 936 90 90 ASP HA H 4.412 0.030 1 937 90 90 ASP HB2 H 2.867 0.030 2 938 90 90 ASP HB3 H 2.741 0.030 2 939 90 90 ASP C C 175.582 0.300 1 940 90 90 ASP CA C 55.219 0.300 1 941 90 90 ASP CB C 40.139 0.300 1 942 90 90 ASP N N 116.137 0.300 1 943 91 91 THR H H 7.883 0.030 1 944 91 91 THR HA H 4.348 0.030 1 945 91 91 THR HB H 4.177 0.030 1 946 91 91 THR HG2 H 1.152 0.030 1 947 91 91 THR C C 173.748 0.300 1 948 91 91 THR CA C 61.728 0.300 1 949 91 91 THR CB C 70.255 0.300 1 950 91 91 THR CG2 C 21.745 0.300 1 951 91 91 THR N N 113.142 0.300 1 952 92 92 LEU H H 8.371 0.030 1 953 92 92 LEU HA H 4.686 0.030 1 954 92 92 LEU HB2 H 1.684 0.030 2 955 92 92 LEU HB3 H 1.369 0.030 2 956 92 92 LEU HG H 1.568 0.030 1 957 92 92 LEU HD1 H 0.690 0.030 1 958 92 92 LEU HD2 H 0.644 0.030 1 959 92 92 LEU C C 176.409 0.300 1 960 92 92 LEU CA C 54.432 0.300 1 961 92 92 LEU CB C 43.348 0.300 1 962 92 92 LEU CG C 27.007 0.300 1 963 92 92 LEU CD1 C 25.186 0.300 2 964 92 92 LEU CD2 C 23.989 0.300 2 965 92 92 LEU N N 123.738 0.300 1 966 93 93 ASN HA H 5.044 0.030 1 967 93 93 ASN HB2 H 2.567 0.030 2 968 93 93 ASN HB3 H 2.419 0.030 2 969 93 93 ASN HD21 H 7.497 0.030 2 970 93 93 ASN HD22 H 6.813 0.030 2 971 93 93 ASN CA C 50.836 0.300 1 972 93 93 ASN CB C 41.395 0.300 1 973 93 93 ASN ND2 N 114.253 0.300 1 974 94 94 PRO HA H 3.808 0.030 1 975 94 94 PRO HB2 H 1.662 0.030 2 976 94 94 PRO HB3 H 1.875 0.030 2 977 94 94 PRO HG2 H 1.684 0.030 1 978 94 94 PRO HG3 H 1.684 0.030 1 979 94 94 PRO HD2 H 3.521 0.030 2 980 94 94 PRO HD3 H 3.390 0.030 2 981 94 94 PRO CA C 62.200 0.300 1 982 94 94 PRO CB C 31.986 0.300 1 983 94 94 PRO CG C 26.541 0.300 1 984 94 94 PRO CD C 50.154 0.300 1 985 95 95 PHE HA H 4.206 0.030 1 986 95 95 PHE HB2 H 3.091 0.030 2 987 95 95 PHE HB3 H 3.011 0.030 2 988 95 95 PHE HD1 H 7.311 0.030 1 989 95 95 PHE HD2 H 7.311 0.030 1 990 95 95 PHE HE1 H 6.906 0.030 1 991 95 95 PHE HE2 H 6.906 0.030 1 992 95 95 PHE HZ H 6.509 0.030 1 993 95 95 PHE C C 175.596 0.300 1 994 95 95 PHE CA C 59.505 0.300 1 995 95 95 PHE CB C 39.210 0.300 1 996 95 95 PHE CD1 C 131.757 0.300 1 997 95 95 PHE CD2 C 131.757 0.300 1 998 95 95 PHE CE1 C 130.946 0.300 1 999 95 95 PHE CE2 C 130.946 0.300 1 1000 95 95 PHE CZ C 129.316 0.300 1 1001 96 96 ALA H H 8.140 0.030 1 1002 96 96 ALA HA H 4.357 0.030 1 1003 96 96 ALA HB H 1.392 0.030 1 1004 96 96 ALA C C 177.425 0.300 1 1005 96 96 ALA CA C 51.877 0.300 1 1006 96 96 ALA CB C 20.116 0.300 1 1007 96 96 ALA N N 123.012 0.300 1 1008 97 97 GLU H H 8.479 0.030 1 1009 97 97 GLU HA H 4.232 0.030 1 1010 97 97 GLU HB2 H 2.086 0.030 2 1011 97 97 GLU HB3 H 1.972 0.030 2 1012 97 97 GLU HG2 H 2.317 0.030 1 1013 97 97 GLU HG3 H 2.317 0.030 1 1014 97 97 GLU C C 176.333 0.300 1 1015 97 97 GLU CA C 56.863 0.300 1 1016 97 97 GLU CB C 30.482 0.300 1 1017 97 97 GLU CG C 36.320 0.300 1 1018 97 97 GLU N N 119.915 0.300 1 1019 98 98 ASN H H 8.593 0.030 1 1020 98 98 ASN HA H 4.773 0.030 1 1021 98 98 ASN HB2 H 2.883 0.030 2 1022 98 98 ASN HB3 H 2.824 0.030 2 1023 98 98 ASN HD21 H 7.628 0.030 2 1024 98 98 ASN HD22 H 6.908 0.030 2 1025 98 98 ASN C C 175.149 0.300 1 1026 98 98 ASN CA C 53.368 0.300 1 1027 98 98 ASN CB C 38.864 0.300 1 1028 98 98 ASN N N 119.226 0.300 1 1029 98 98 ASN ND2 N 112.980 0.300 1 1030 99 99 SER H H 8.305 0.030 1 1031 99 99 SER HA H 4.505 0.030 1 1032 99 99 SER HB2 H 3.878 0.030 1 1033 99 99 SER HB3 H 3.878 0.030 1 1034 99 99 SER C C 174.524 0.300 1 1035 99 99 SER CA C 58.414 0.300 1 1036 99 99 SER CB C 63.967 0.300 1 1037 99 99 SER N N 116.196 0.300 1 1038 100 100 GLY H H 8.320 0.030 1 1039 100 100 GLY HA2 H 4.138 0.030 2 1040 100 100 GLY HA3 H 4.081 0.030 2 1041 100 100 GLY C C 171.803 0.300 1 1042 100 100 GLY CA C 44.704 0.300 1 1043 100 100 GLY N N 110.632 0.300 1 1044 101 101 PRO HA H 4.483 0.030 1 1045 101 101 PRO HB2 H 2.276 0.030 2 1046 101 101 PRO HB3 H 1.963 0.030 2 1047 101 101 PRO HG2 H 1.964 0.030 1 1048 101 101 PRO HG3 H 1.964 0.030 1 1049 101 101 PRO HD2 H 3.581 0.030 1 1050 101 101 PRO HD3 H 3.581 0.030 1 1051 101 101 PRO CA C 63.242 0.300 1 1052 101 101 PRO CB C 32.167 0.300 1 1053 101 101 PRO CG C 27.176 0.300 1 1054 101 101 PRO CD C 49.759 0.300 1 1055 103 103 SER HA H 4.478 0.030 1 1056 103 103 SER HB2 H 3.869 0.030 1 1057 103 103 SER HB3 H 3.869 0.030 1 1058 103 103 SER C C 173.967 0.300 1 1059 103 103 SER CA C 58.332 0.300 1 1060 103 103 SER CB C 63.926 0.300 1 1061 104 104 GLY H H 8.061 0.030 1 1062 104 104 GLY HA2 H 3.777 0.030 1 1063 104 104 GLY HA3 H 3.777 0.030 1 1064 104 104 GLY C C 179.021 0.300 1 1065 104 104 GLY CA C 46.240 0.300 1 1066 104 104 GLY N N 116.873 0.300 1 stop_ save_