data_10031 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the 2nd mbt domain from human KIAA1617 protein ; _BMRB_accession_number 10031 _BMRB_flat_file_name bmr10031.str _Entry_type original _Submission_date 2006-11-01 _Accession_date 2006-11-01 _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 Tomizawa T. . . 2 Kigawa T. . . 3 Koshiba S. . . 4 Inoue M. . . 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" 746 "13C chemical shifts" 558 "15N chemical shifts" 125 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-13 original author . stop_ _Original_release_date 2008-08-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the 2nd mbt domain from human KIAA1617 protein' _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 Tomizawa T. . . 2 Kigawa T. . . 3 Koshiba S. . . 4 Inoue M. . . 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 'KIAA1617 protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'KIAA1617 protein' $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 'mbt domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; GSSGSSGPIDLITVGSLIEL QDSQNPFQYWIVSVIENVGG RLRLRYVGLEDTESYDQWLF YLDYRLRPVGWCQENKYRMD PPSEIYPLKMASEWKCTLEK SLIDAAKFPLPMEVFKDHAD LSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 PRO 9 ILE 10 ASP 11 LEU 12 ILE 13 THR 14 VAL 15 GLY 16 SER 17 LEU 18 ILE 19 GLU 20 LEU 21 GLN 22 ASP 23 SER 24 GLN 25 ASN 26 PRO 27 PHE 28 GLN 29 TYR 30 TRP 31 ILE 32 VAL 33 SER 34 VAL 35 ILE 36 GLU 37 ASN 38 VAL 39 GLY 40 GLY 41 ARG 42 LEU 43 ARG 44 LEU 45 ARG 46 TYR 47 VAL 48 GLY 49 LEU 50 GLU 51 ASP 52 THR 53 GLU 54 SER 55 TYR 56 ASP 57 GLN 58 TRP 59 LEU 60 PHE 61 TYR 62 LEU 63 ASP 64 TYR 65 ARG 66 LEU 67 ARG 68 PRO 69 VAL 70 GLY 71 TRP 72 CYS 73 GLN 74 GLU 75 ASN 76 LYS 77 TYR 78 ARG 79 MET 80 ASP 81 PRO 82 PRO 83 SER 84 GLU 85 ILE 86 TYR 87 PRO 88 LEU 89 LYS 90 MET 91 ALA 92 SER 93 GLU 94 TRP 95 LYS 96 CYS 97 THR 98 LEU 99 GLU 100 LYS 101 SER 102 LEU 103 ILE 104 ASP 105 ALA 106 ALA 107 LYS 108 PHE 109 PRO 110 LEU 111 PRO 112 MET 113 GLU 114 VAL 115 PHE 116 LYS 117 ASP 118 HIS 119 ALA 120 ASP 121 LEU 122 SER 123 GLY 124 PRO 125 SER 126 SER 127 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-26 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 1WJR "Solution Structure Of The 2nd Mbt Domain From Human Kiaa1617 Protein" 100.00 127 100.00 100.00 3.96e-87 REF XP_006717553 "PREDICTED: scm-like with four MBT domains protein 2 isoform X2 [Homo sapiens]" 80.31 725 99.02 99.02 2.61e-64 REF XP_008573689 "PREDICTED: scm-like with four MBT domains protein 2, partial [Galeopterus variegatus]" 90.55 833 98.26 98.26 9.69e-72 REF XP_011760994 "PREDICTED: scm-like with four MBT domains protein 2 isoform X4 [Macaca nemestrina]" 80.31 725 98.04 99.02 1.35e-63 REF XP_011760995 "PREDICTED: scm-like with four MBT domains protein 2 isoform X4 [Macaca nemestrina]" 80.31 725 98.04 99.02 1.35e-63 REF XP_011760996 "PREDICTED: scm-like with four MBT domains protein 2 isoform X4 [Macaca nemestrina]" 80.31 725 98.04 99.02 1.35e-63 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 P040119-21 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 1.14 mM '[U-13C; U-15N]' d-Tris-HCl 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 20030801 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 0.901 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CYANA _Version 2.0.17 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 7.0 0.05 pH pressure 1 0.001 atm temperature 298 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 'KIAA1617 protein' _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 4 4 GLY H H 8.502 0.030 1 2 4 4 GLY N N 118.153 0.300 1 3 6 6 SER HA H 4.472 0.030 1 4 6 6 SER HB2 H 3.902 0.030 2 5 7 7 GLY H H 8.195 0.030 1 6 7 7 GLY HA2 H 4.172 0.030 2 7 7 7 GLY HA3 H 4.076 0.030 2 8 7 7 GLY CA C 44.758 0.300 1 9 7 7 GLY N N 110.514 0.300 1 10 8 8 PRO HA H 4.229 0.030 1 11 8 8 PRO HB2 H 1.885 0.030 2 12 8 8 PRO HB3 H 2.110 0.030 2 13 8 8 PRO HG2 H 2.068 0.030 2 14 8 8 PRO HG3 H 1.940 0.030 2 15 8 8 PRO HD2 H 3.599 0.030 2 16 8 8 PRO HD3 H 3.739 0.030 2 17 8 8 PRO C C 177.179 0.300 1 18 8 8 PRO CA C 64.510 0.300 1 19 8 8 PRO CB C 31.940 0.300 1 20 8 8 PRO CG C 27.464 0.300 1 21 8 8 PRO CD C 49.723 0.300 1 22 9 9 ILE H H 7.647 0.030 1 23 9 9 ILE HA H 3.080 0.030 1 24 9 9 ILE HB H 1.506 0.030 1 25 9 9 ILE HG12 H 1.189 0.030 2 26 9 9 ILE HG13 H 0.413 0.030 2 27 9 9 ILE HG2 H 0.584 0.030 1 28 9 9 ILE HD1 H 0.736 0.030 1 29 9 9 ILE C C 177.499 0.300 1 30 9 9 ILE CA C 64.845 0.300 1 31 9 9 ILE CB C 37.980 0.300 1 32 9 9 ILE CG1 C 28.827 0.300 1 33 9 9 ILE CG2 C 17.891 0.300 1 34 9 9 ILE CD1 C 13.517 0.300 1 35 9 9 ILE N N 116.166 0.300 1 36 10 10 ASP H H 7.755 0.030 1 37 10 10 ASP HA H 4.311 0.030 1 38 10 10 ASP HB2 H 2.647 0.030 2 39 10 10 ASP HB3 H 2.539 0.030 2 40 10 10 ASP C C 177.023 0.300 1 41 10 10 ASP CA C 55.397 0.300 1 42 10 10 ASP CB C 40.777 0.300 1 43 10 10 ASP N N 116.996 0.300 1 44 11 11 LEU H H 7.453 0.030 1 45 11 11 LEU HA H 4.131 0.030 1 46 11 11 LEU HB2 H 1.768 0.030 2 47 11 11 LEU HB3 H 1.362 0.030 2 48 11 11 LEU HG H 1.621 0.030 1 49 11 11 LEU HD1 H 0.801 0.030 1 50 11 11 LEU HD2 H 0.798 0.030 1 51 11 11 LEU C C 176.806 0.300 1 52 11 11 LEU CA C 55.183 0.300 1 53 11 11 LEU CB C 42.229 0.300 1 54 11 11 LEU CG C 26.516 0.300 1 55 11 11 LEU CD1 C 25.504 0.300 2 56 11 11 LEU CD2 C 22.222 0.300 2 57 11 11 LEU N N 117.356 0.300 1 58 12 12 ILE H H 7.091 0.030 1 59 12 12 ILE HA H 3.961 0.030 1 60 12 12 ILE HB H 1.746 0.030 1 61 12 12 ILE HG12 H 0.628 0.030 2 62 12 12 ILE HG13 H 1.623 0.030 2 63 12 12 ILE HG2 H 0.804 0.030 1 64 12 12 ILE HD1 H 0.621 0.030 1 65 12 12 ILE C C 175.129 0.300 1 66 12 12 ILE CA C 61.329 0.300 1 67 12 12 ILE CB C 36.573 0.300 1 68 12 12 ILE CG1 C 27.278 0.300 1 69 12 12 ILE CG2 C 19.231 0.300 1 70 12 12 ILE CD1 C 14.497 0.300 1 71 12 12 ILE N N 118.079 0.300 1 72 13 13 THR H H 7.166 0.030 1 73 13 13 THR HA H 4.396 0.030 1 74 13 13 THR HB H 4.235 0.030 1 75 13 13 THR HG2 H 1.192 0.030 1 76 13 13 THR C C 176.259 0.300 1 77 13 13 THR CA C 59.916 0.300 1 78 13 13 THR CB C 70.307 0.300 1 79 13 13 THR CG2 C 22.224 0.300 1 80 13 13 THR N N 116.848 0.300 1 81 14 14 VAL H H 8.653 0.030 1 82 14 14 VAL HA H 3.466 0.030 1 83 14 14 VAL HB H 1.954 0.030 1 84 14 14 VAL HG1 H 0.989 0.030 1 85 14 14 VAL HG2 H 0.980 0.030 1 86 14 14 VAL C C 177.228 0.300 1 87 14 14 VAL CA C 65.357 0.300 1 88 14 14 VAL CB C 31.527 0.300 1 89 14 14 VAL CG1 C 22.324 0.300 2 90 14 14 VAL CG2 C 21.072 0.300 2 91 14 14 VAL N N 123.863 0.300 1 92 15 15 GLY H H 9.663 0.030 1 93 15 15 GLY HA2 H 4.419 0.030 2 94 15 15 GLY HA3 H 3.595 0.030 2 95 15 15 GLY C C 174.741 0.300 1 96 15 15 GLY CA C 44.355 0.300 1 97 15 15 GLY N N 116.956 0.300 1 98 16 16 SER H H 7.924 0.030 1 99 16 16 SER HA H 4.419 0.030 1 100 16 16 SER HB2 H 3.866 0.030 1 101 16 16 SER HB3 H 3.866 0.030 1 102 16 16 SER C C 171.675 0.300 1 103 16 16 SER CA C 60.742 0.300 1 104 16 16 SER CB C 64.239 0.300 1 105 16 16 SER N N 116.911 0.300 1 106 17 17 LEU H H 8.191 0.030 1 107 17 17 LEU HA H 5.546 0.030 1 108 17 17 LEU HB2 H 1.754 0.030 2 109 17 17 LEU HB3 H 1.159 0.030 2 110 17 17 LEU HG H 1.783 0.030 1 111 17 17 LEU HD1 H 0.789 0.030 1 112 17 17 LEU HD2 H 1.017 0.030 1 113 17 17 LEU C C 176.281 0.300 1 114 17 17 LEU CA C 53.777 0.300 1 115 17 17 LEU CB C 44.098 0.300 1 116 17 17 LEU CG C 27.186 0.300 1 117 17 17 LEU CD1 C 23.984 0.300 2 118 17 17 LEU CD2 C 26.805 0.300 2 119 17 17 LEU N N 121.282 0.300 1 120 18 18 ILE H H 8.794 0.030 1 121 18 18 ILE HA H 4.268 0.030 1 122 18 18 ILE HB H 1.348 0.030 1 123 18 18 ILE HG12 H 1.434 0.030 2 124 18 18 ILE HG13 H 0.981 0.030 2 125 18 18 ILE HG2 H 1.195 0.030 1 126 18 18 ILE HD1 H 0.610 0.030 1 127 18 18 ILE C C 174.426 0.300 1 128 18 18 ILE CA C 61.438 0.300 1 129 18 18 ILE CB C 43.330 0.300 1 130 18 18 ILE CG1 C 27.508 0.300 1 131 18 18 ILE CG2 C 19.617 0.300 1 132 18 18 ILE CD1 C 14.209 0.300 1 133 18 18 ILE N N 120.095 0.300 1 134 19 19 GLU H H 8.792 0.030 1 135 19 19 GLU HA H 4.802 0.030 1 136 19 19 GLU HB2 H 1.884 0.030 1 137 19 19 GLU HB3 H 1.884 0.030 1 138 19 19 GLU HG2 H 2.209 0.030 2 139 19 19 GLU HG3 H 2.017 0.030 2 140 19 19 GLU C C 175.049 0.300 1 141 19 19 GLU CA C 57.088 0.300 1 142 19 19 GLU CB C 31.208 0.300 1 143 19 19 GLU CG C 39.570 0.300 1 144 19 19 GLU N N 124.088 0.300 1 145 20 20 LEU H H 8.939 0.030 1 146 20 20 LEU HA H 5.260 0.030 1 147 20 20 LEU HB2 H 1.063 0.030 2 148 20 20 LEU HB3 H 1.823 0.030 2 149 20 20 LEU HG H 1.500 0.030 1 150 20 20 LEU HD1 H 0.692 0.030 1 151 20 20 LEU HD2 H 0.761 0.030 1 152 20 20 LEU C C 176.367 0.300 1 153 20 20 LEU CA C 52.706 0.300 1 154 20 20 LEU CB C 46.411 0.300 1 155 20 20 LEU CG C 26.975 0.300 1 156 20 20 LEU CD1 C 25.205 0.300 2 157 20 20 LEU CD2 C 27.235 0.300 2 158 20 20 LEU N N 121.472 0.300 1 159 21 21 GLN H H 9.524 0.030 1 160 21 21 GLN HA H 3.049 0.030 1 161 21 21 GLN HB2 H 1.694 0.030 2 162 21 21 GLN HB3 H 1.905 0.030 2 163 21 21 GLN HG2 H 2.384 0.030 2 164 21 21 GLN HG3 H 1.777 0.030 2 165 21 21 GLN HE21 H 7.834 0.030 2 166 21 21 GLN HE22 H 6.870 0.030 2 167 21 21 GLN C C 174.570 0.300 1 168 21 21 GLN CA C 56.480 0.300 1 169 21 21 GLN CB C 30.623 0.300 1 170 21 21 GLN CG C 33.264 0.300 1 171 21 21 GLN N N 133.036 0.300 1 172 21 21 GLN NE2 N 112.813 0.300 1 173 22 22 ASP H H 8.908 0.030 1 174 22 22 ASP HA H 4.221 0.030 1 175 22 22 ASP HB2 H 3.400 0.030 2 176 22 22 ASP HB3 H 2.423 0.030 2 177 22 22 ASP C C 176.334 0.300 1 178 22 22 ASP CA C 55.657 0.300 1 179 22 22 ASP CB C 43.148 0.300 1 180 22 22 ASP N N 131.355 0.300 1 181 23 23 SER H H 8.610 0.030 1 182 23 23 SER HA H 4.029 0.030 1 183 23 23 SER HB2 H 3.848 0.030 2 184 23 23 SER HB3 H 3.979 0.030 2 185 23 23 SER C C 174.781 0.300 1 186 23 23 SER CA C 60.893 0.300 1 187 23 23 SER CB C 63.441 0.300 1 188 23 23 SER N N 119.311 0.300 1 189 24 24 GLN H H 8.721 0.030 1 190 24 24 GLN HA H 4.465 0.030 1 191 24 24 GLN HB2 H 2.005 0.030 2 192 24 24 GLN HB3 H 2.122 0.030 2 193 24 24 GLN HG2 H 2.303 0.030 2 194 24 24 GLN HG3 H 2.378 0.030 2 195 24 24 GLN HE21 H 7.548 0.030 2 196 24 24 GLN HE22 H 6.842 0.030 2 197 24 24 GLN C C 175.776 0.300 1 198 24 24 GLN CA C 56.251 0.300 1 199 24 24 GLN CB C 30.484 0.300 1 200 24 24 GLN CG C 34.222 0.300 1 201 24 24 GLN N N 119.742 0.300 1 202 24 24 GLN NE2 N 112.893 0.300 1 203 25 25 ASN H H 8.168 0.030 1 204 25 25 ASN HA H 5.041 0.030 1 205 25 25 ASN HB2 H 2.657 0.030 2 206 25 25 ASN HB3 H 2.850 0.030 2 207 25 25 ASN HD21 H 7.409 0.030 2 208 25 25 ASN HD22 H 7.056 0.030 2 209 25 25 ASN C C 172.534 0.300 1 210 25 25 ASN CA C 49.362 0.300 1 211 25 25 ASN CB C 39.664 0.300 1 212 25 25 ASN N N 118.927 0.300 1 213 25 25 ASN ND2 N 111.924 0.300 1 214 26 26 PRO HA H 4.181 0.030 1 215 26 26 PRO HB2 H 2.005 0.030 2 216 26 26 PRO HB3 H 1.303 0.030 2 217 26 26 PRO HG2 H 1.747 0.030 2 218 26 26 PRO HG3 H 1.302 0.030 2 219 26 26 PRO HD2 H 3.674 0.030 2 220 26 26 PRO HD3 H 3.621 0.030 2 221 26 26 PRO C C 175.629 0.300 1 222 26 26 PRO CA C 63.371 0.300 1 223 26 26 PRO CB C 31.783 0.300 1 224 26 26 PRO CG C 26.475 0.300 1 225 26 26 PRO CD C 50.485 0.300 1 226 27 27 PHE H H 7.480 0.030 1 227 27 27 PHE HA H 4.482 0.030 1 228 27 27 PHE HB2 H 3.399 0.030 2 229 27 27 PHE HB3 H 2.850 0.030 2 230 27 27 PHE HD1 H 6.999 0.030 1 231 27 27 PHE HD2 H 6.999 0.030 1 232 27 27 PHE HE1 H 7.399 0.030 1 233 27 27 PHE HE2 H 7.399 0.030 1 234 27 27 PHE HZ H 7.329 0.030 1 235 27 27 PHE C C 173.392 0.300 1 236 27 27 PHE CA C 55.220 0.300 1 237 27 27 PHE CB C 37.938 0.300 1 238 27 27 PHE CD1 C 131.641 0.300 1 239 27 27 PHE CD2 C 131.641 0.300 1 240 27 27 PHE CE1 C 131.431 0.300 1 241 27 27 PHE CE2 C 131.431 0.300 1 242 27 27 PHE CZ C 129.625 0.300 1 243 27 27 PHE N N 116.722 0.300 1 244 28 28 GLN H H 7.697 0.030 1 245 28 28 GLN HA H 5.917 0.030 1 246 28 28 GLN HB2 H 1.873 0.030 2 247 28 28 GLN HB3 H 2.016 0.030 2 248 28 28 GLN HG2 H 2.296 0.030 2 249 28 28 GLN HG3 H 2.561 0.030 2 250 28 28 GLN HE21 H 6.376 0.030 2 251 28 28 GLN HE22 H 6.159 0.030 2 252 28 28 GLN C C 172.490 0.300 1 253 28 28 GLN CA C 53.718 0.300 1 254 28 28 GLN CB C 31.991 0.300 1 255 28 28 GLN CG C 33.636 0.300 1 256 28 28 GLN N N 123.930 0.300 1 257 28 28 GLN NE2 N 110.604 0.300 1 258 29 29 TYR H H 9.225 0.030 1 259 29 29 TYR HA H 5.251 0.030 1 260 29 29 TYR HB2 H 3.081 0.030 2 261 29 29 TYR HB3 H 2.872 0.030 2 262 29 29 TYR HD1 H 7.045 0.030 1 263 29 29 TYR HD2 H 7.045 0.030 1 264 29 29 TYR C C 173.756 0.300 1 265 29 29 TYR CA C 57.132 0.300 1 266 29 29 TYR CB C 44.398 0.300 1 267 29 29 TYR CD1 C 133.013 0.300 1 268 29 29 TYR CD2 C 133.013 0.300 1 269 29 29 TYR N N 123.721 0.300 1 270 30 30 TRP H H 8.305 0.030 1 271 30 30 TRP HA H 5.345 0.030 1 272 30 30 TRP HB2 H 3.517 0.030 2 273 30 30 TRP HB3 H 3.124 0.030 2 274 30 30 TRP HD1 H 7.596 0.030 1 275 30 30 TRP HE1 H 11.021 0.030 1 276 30 30 TRP HE3 H 7.742 0.030 1 277 30 30 TRP HZ2 H 7.728 0.030 1 278 30 30 TRP HZ3 H 7.135 0.030 1 279 30 30 TRP HH2 H 7.520 0.030 1 280 30 30 TRP C C 174.023 0.300 1 281 30 30 TRP CA C 54.402 0.300 1 282 30 30 TRP CB C 33.951 0.300 1 283 30 30 TRP CD1 C 127.912 0.300 1 284 30 30 TRP CE3 C 121.682 0.300 1 285 30 30 TRP CZ2 C 115.604 0.300 1 286 30 30 TRP CZ3 C 122.356 0.300 1 287 30 30 TRP CH2 C 125.586 0.300 1 288 30 30 TRP N N 116.516 0.300 1 289 30 30 TRP NE1 N 130.523 0.300 1 290 31 31 ILE H H 5.930 0.030 1 291 31 31 ILE HA H 4.918 0.030 1 292 31 31 ILE HB H 1.052 0.030 1 293 31 31 ILE HG12 H 1.316 0.030 2 294 31 31 ILE HG13 H 0.747 0.030 2 295 31 31 ILE HG2 H 0.819 0.030 1 296 31 31 ILE HD1 H 0.602 0.030 1 297 31 31 ILE C C 174.594 0.300 1 298 31 31 ILE CA C 60.804 0.300 1 299 31 31 ILE CB C 39.671 0.300 1 300 31 31 ILE CG1 C 28.868 0.300 1 301 31 31 ILE CG2 C 19.344 0.300 1 302 31 31 ILE CD1 C 14.087 0.300 1 303 31 31 ILE N N 122.050 0.300 1 304 32 32 VAL H H 9.311 0.030 1 305 32 32 VAL HA H 5.276 0.030 1 306 32 32 VAL HB H 1.765 0.030 1 307 32 32 VAL HG1 H 0.607 0.030 1 308 32 32 VAL HG2 H 0.723 0.030 1 309 32 32 VAL C C 173.651 0.300 1 310 32 32 VAL CA C 57.798 0.300 1 311 32 32 VAL CB C 35.552 0.300 1 312 32 32 VAL CG1 C 23.378 0.300 2 313 32 32 VAL CG2 C 20.318 0.300 2 314 32 32 VAL N N 118.997 0.300 1 315 33 33 SER H H 9.120 0.030 1 316 33 33 SER HA H 5.532 0.030 1 317 33 33 SER HB2 H 3.612 0.030 2 318 33 33 SER HB3 H 3.543 0.030 2 319 33 33 SER C C 175.056 0.300 1 320 33 33 SER CA C 55.360 0.300 1 321 33 33 SER CB C 66.510 0.300 1 322 33 33 SER N N 113.644 0.300 1 323 34 34 VAL H H 8.393 0.030 1 324 34 34 VAL HA H 4.003 0.030 1 325 34 34 VAL HB H 2.186 0.030 1 326 34 34 VAL HG1 H 0.662 0.030 1 327 34 34 VAL HG2 H 0.807 0.030 1 328 34 34 VAL C C 176.127 0.300 1 329 34 34 VAL CA C 62.993 0.300 1 330 34 34 VAL CB C 32.056 0.300 1 331 34 34 VAL CG1 C 21.985 0.300 2 332 34 34 VAL CG2 C 21.999 0.300 2 333 34 34 VAL N N 121.640 0.300 1 334 35 35 ILE H H 9.587 0.030 1 335 35 35 ILE HA H 4.080 0.030 1 336 35 35 ILE HB H 1.524 0.030 1 337 35 35 ILE HG12 H 1.576 0.030 2 338 35 35 ILE HG13 H 1.009 0.030 2 339 35 35 ILE HG2 H 0.876 0.030 1 340 35 35 ILE HD1 H 0.558 0.030 1 341 35 35 ILE C C 176.024 0.300 1 342 35 35 ILE CA C 59.966 0.300 1 343 35 35 ILE CB C 36.808 0.300 1 344 35 35 ILE CG1 C 27.309 0.300 1 345 35 35 ILE CG2 C 17.121 0.300 1 346 35 35 ILE CD1 C 7.916 0.300 1 347 35 35 ILE N N 130.897 0.300 1 348 36 36 GLU H H 7.313 0.030 1 349 36 36 GLU HA H 4.467 0.030 1 350 36 36 GLU HB2 H 2.080 0.030 2 351 36 36 GLU HB3 H 1.758 0.030 2 352 36 36 GLU HG2 H 2.325 0.030 2 353 36 36 GLU HG3 H 2.091 0.030 2 354 36 36 GLU C C 173.793 0.300 1 355 36 36 GLU CA C 55.387 0.300 1 356 36 36 GLU CB C 35.594 0.300 1 357 36 36 GLU CG C 37.304 0.300 1 358 36 36 GLU N N 114.542 0.300 1 359 37 37 ASN H H 8.823 0.030 1 360 37 37 ASN HA H 5.033 0.030 1 361 37 37 ASN HB2 H 2.903 0.030 2 362 37 37 ASN HB3 H 2.161 0.030 2 363 37 37 ASN HD21 H 7.470 0.030 2 364 37 37 ASN HD22 H 6.101 0.030 2 365 37 37 ASN C C 174.676 0.300 1 366 37 37 ASN CA C 52.108 0.300 1 367 37 37 ASN CB C 39.158 0.300 1 368 37 37 ASN N N 120.554 0.300 1 369 37 37 ASN ND2 N 107.960 0.300 1 370 38 38 VAL H H 9.136 0.030 1 371 38 38 VAL HA H 4.398 0.030 1 372 38 38 VAL HB H 2.310 0.030 1 373 38 38 VAL HG1 H 0.985 0.030 1 374 38 38 VAL HG2 H 1.137 0.030 1 375 38 38 VAL C C 177.776 0.300 1 376 38 38 VAL CA C 60.875 0.300 1 377 38 38 VAL CB C 31.805 0.300 1 378 38 38 VAL CG1 C 21.325 0.300 2 379 38 38 VAL CG2 C 20.743 0.300 2 380 38 38 VAL N N 126.386 0.300 1 381 39 39 GLY H H 9.092 0.030 1 382 39 39 GLY HA2 H 3.981 0.030 2 383 39 39 GLY HA3 H 3.890 0.030 2 384 39 39 GLY C C 174.643 0.300 1 385 39 39 GLY CA C 47.337 0.300 1 386 39 39 GLY N N 117.303 0.300 1 387 40 40 GLY H H 8.193 0.030 1 388 40 40 GLY HA2 H 4.354 0.030 2 389 40 40 GLY HA3 H 3.072 0.030 2 390 40 40 GLY C C 172.427 0.300 1 391 40 40 GLY CA C 45.209 0.300 1 392 40 40 GLY N N 106.050 0.300 1 393 41 41 ARG H H 7.966 0.030 1 394 41 41 ARG HA H 4.570 0.030 1 395 41 41 ARG HB2 H 2.060 0.030 2 396 41 41 ARG HB3 H 2.180 0.030 2 397 41 41 ARG HG2 H 1.722 0.030 1 398 41 41 ARG HG3 H 1.722 0.030 1 399 41 41 ARG HD2 H 3.152 0.030 1 400 41 41 ARG HD3 H 3.152 0.030 1 401 41 41 ARG C C 174.365 0.300 1 402 41 41 ARG CA C 56.982 0.300 1 403 41 41 ARG CB C 29.785 0.300 1 404 41 41 ARG CG C 28.400 0.300 1 405 41 41 ARG CD C 43.321 0.300 1 406 41 41 ARG N N 121.730 0.300 1 407 42 42 LEU H H 9.298 0.030 1 408 42 42 LEU HA H 5.100 0.030 1 409 42 42 LEU HB2 H 2.032 0.030 2 410 42 42 LEU HB3 H 1.086 0.030 2 411 42 42 LEU HG H 1.892 0.030 1 412 42 42 LEU HD1 H 0.633 0.030 1 413 42 42 LEU HD2 H 0.799 0.030 1 414 42 42 LEU C C 174.829 0.300 1 415 42 42 LEU CA C 53.027 0.300 1 416 42 42 LEU CB C 42.991 0.300 1 417 42 42 LEU CG C 26.669 0.300 1 418 42 42 LEU CD1 C 22.223 0.300 2 419 42 42 LEU CD2 C 25.725 0.300 2 420 42 42 LEU N N 126.797 0.300 1 421 43 43 ARG H H 8.195 0.030 1 422 43 43 ARG HA H 3.936 0.030 1 423 43 43 ARG HB2 H 1.109 0.030 2 424 43 43 ARG HB3 H -0.179 0.030 2 425 43 43 ARG HG2 H 0.632 0.030 2 426 43 43 ARG HG3 H 0.130 0.030 2 427 43 43 ARG HD2 H 3.036 0.030 2 428 43 43 ARG HD3 H 2.564 0.030 2 429 43 43 ARG HE H 8.247 0.030 1 430 43 43 ARG C C 174.845 0.300 1 431 43 43 ARG CA C 54.776 0.300 1 432 43 43 ARG CB C 31.088 0.300 1 433 43 43 ARG CG C 27.097 0.300 1 434 43 43 ARG CD C 43.997 0.300 1 435 43 43 ARG N N 125.171 0.300 1 436 43 43 ARG NE N 85.101 0.300 1 437 44 44 LEU H H 9.180 0.030 1 438 44 44 LEU HA H 5.149 0.030 1 439 44 44 LEU HB2 H 1.467 0.030 2 440 44 44 LEU HB3 H 0.893 0.030 2 441 44 44 LEU HG H 1.534 0.030 1 442 44 44 LEU HD1 H 0.796 0.030 1 443 44 44 LEU HD2 H 0.671 0.030 1 444 44 44 LEU C C 175.150 0.300 1 445 44 44 LEU CA C 53.371 0.300 1 446 44 44 LEU CB C 44.505 0.300 1 447 44 44 LEU CG C 25.519 0.300 1 448 44 44 LEU CD1 C 27.273 0.300 2 449 44 44 LEU CD2 C 24.247 0.300 2 450 44 44 LEU N N 128.302 0.300 1 451 45 45 ARG H H 8.648 0.030 1 452 45 45 ARG HA H 4.884 0.030 1 453 45 45 ARG HB2 H 1.645 0.030 1 454 45 45 ARG HB3 H 1.645 0.030 1 455 45 45 ARG HG2 H 1.651 0.030 2 456 45 45 ARG HG3 H 1.840 0.030 2 457 45 45 ARG HD2 H 2.834 0.030 2 458 45 45 ARG HD3 H 3.808 0.030 2 459 45 45 ARG HE H 6.493 0.030 1 460 45 45 ARG C C 176.610 0.300 1 461 45 45 ARG CA C 54.148 0.300 1 462 45 45 ARG CB C 34.536 0.300 1 463 45 45 ARG CG C 25.732 0.300 1 464 45 45 ARG CD C 43.531 0.300 1 465 45 45 ARG N N 124.205 0.300 1 466 45 45 ARG NE N 69.813 0.300 1 467 46 46 TYR H H 9.151 0.030 1 468 46 46 TYR HA H 4.891 0.030 1 469 46 46 TYR HB2 H 3.224 0.030 2 470 46 46 TYR HB3 H 2.930 0.030 2 471 46 46 TYR HD1 H 7.349 0.030 1 472 46 46 TYR HD2 H 7.349 0.030 1 473 46 46 TYR HE1 H 6.942 0.030 1 474 46 46 TYR HE2 H 6.942 0.030 1 475 46 46 TYR C C 177.093 0.300 1 476 46 46 TYR CA C 59.417 0.300 1 477 46 46 TYR CB C 38.211 0.300 1 478 46 46 TYR CD1 C 133.342 0.300 1 479 46 46 TYR CD2 C 133.342 0.300 1 480 46 46 TYR CE1 C 118.197 0.300 1 481 46 46 TYR CE2 C 118.197 0.300 1 482 46 46 TYR N N 127.413 0.300 1 483 47 47 VAL H H 9.053 0.030 1 484 47 47 VAL HA H 4.409 0.030 1 485 47 47 VAL HB H 2.096 0.030 1 486 47 47 VAL HG1 H 0.974 0.030 1 487 47 47 VAL HG2 H 0.867 0.030 1 488 47 47 VAL C C 177.196 0.300 1 489 47 47 VAL CA C 63.953 0.300 1 490 47 47 VAL CB C 31.465 0.300 1 491 47 47 VAL CG1 C 22.216 0.300 2 492 47 47 VAL CG2 C 20.372 0.300 2 493 47 47 VAL N N 120.877 0.300 1 494 48 48 GLY H H 9.408 0.030 1 495 48 48 GLY HA2 H 4.865 0.030 2 496 48 48 GLY HA3 H 3.805 0.030 2 497 48 48 GLY C C 174.683 0.300 1 498 48 48 GLY CA C 45.558 0.300 1 499 48 48 GLY N N 113.245 0.300 1 500 49 49 LEU H H 7.944 0.030 1 501 49 49 LEU HA H 4.755 0.030 1 502 49 49 LEU HB2 H 2.017 0.030 2 503 49 49 LEU HB3 H 2.116 0.030 2 504 49 49 LEU HG H 1.723 0.030 1 505 49 49 LEU HD1 H 1.130 0.030 1 506 49 49 LEU HD2 H 0.913 0.030 1 507 49 49 LEU C C 176.379 0.300 1 508 49 49 LEU CA C 53.597 0.300 1 509 49 49 LEU CB C 40.603 0.300 1 510 49 49 LEU CG C 27.509 0.300 1 511 49 49 LEU CD1 C 27.486 0.300 2 512 49 49 LEU CD2 C 23.901 0.300 2 513 49 49 LEU N N 120.922 0.300 1 514 50 50 GLU H H 8.739 0.030 1 515 50 50 GLU HA H 3.769 0.030 1 516 50 50 GLU HB2 H 2.006 0.030 2 517 50 50 GLU HB3 H 2.110 0.030 2 518 50 50 GLU HG2 H 2.337 0.030 2 519 50 50 GLU HG3 H 2.517 0.030 2 520 50 50 GLU C C 176.820 0.300 1 521 50 50 GLU CA C 60.670 0.300 1 522 50 50 GLU CB C 28.930 0.300 1 523 50 50 GLU CG C 37.720 0.300 1 524 50 50 GLU N N 116.752 0.300 1 525 51 51 ASP H H 8.457 0.030 1 526 51 51 ASP HA H 4.597 0.030 1 527 51 51 ASP HB2 H 2.772 0.030 1 528 51 51 ASP HB3 H 2.772 0.030 1 529 51 51 ASP C C 175.465 0.300 1 530 51 51 ASP CA C 53.999 0.300 1 531 51 51 ASP CB C 40.683 0.300 1 532 51 51 ASP N N 115.854 0.300 1 533 52 52 THR H H 8.112 0.030 1 534 52 52 THR HA H 4.727 0.030 1 535 52 52 THR HB H 4.286 0.030 1 536 52 52 THR HG2 H 1.437 0.030 1 537 52 52 THR C C 172.942 0.300 1 538 52 52 THR CA C 60.878 0.300 1 539 52 52 THR CB C 70.114 0.300 1 540 52 52 THR CG2 C 20.839 0.300 1 541 52 52 THR N N 116.211 0.300 1 542 53 53 GLU H H 8.725 0.030 1 543 53 53 GLU HA H 4.693 0.030 1 544 53 53 GLU HB2 H 1.995 0.030 1 545 53 53 GLU HB3 H 1.995 0.030 1 546 53 53 GLU HG2 H 2.229 0.030 1 547 53 53 GLU HG3 H 2.229 0.030 1 548 53 53 GLU C C 179.187 0.300 1 549 53 53 GLU CA C 55.924 0.300 1 550 53 53 GLU CB C 31.016 0.300 1 551 53 53 GLU CG C 35.718 0.300 1 552 53 53 GLU N N 123.895 0.300 1 553 54 54 SER H H 8.094 0.030 1 554 54 54 SER HA H 3.959 0.030 1 555 54 54 SER HB2 H 3.567 0.030 2 556 54 54 SER HB3 H 3.395 0.030 2 557 54 54 SER C C 173.494 0.300 1 558 54 54 SER CA C 61.326 0.300 1 559 54 54 SER CB C 63.167 0.300 1 560 54 54 SER N N 115.194 0.300 1 561 55 55 TYR H H 8.326 0.030 1 562 55 55 TYR HA H 4.866 0.030 1 563 55 55 TYR HB2 H 3.601 0.030 2 564 55 55 TYR HB3 H 2.870 0.030 2 565 55 55 TYR HD1 H 7.057 0.030 1 566 55 55 TYR HD2 H 7.057 0.030 1 567 55 55 TYR HE1 H 6.799 0.030 1 568 55 55 TYR HE2 H 6.799 0.030 1 569 55 55 TYR C C 176.932 0.300 1 570 55 55 TYR CA C 56.808 0.300 1 571 55 55 TYR CB C 38.363 0.300 1 572 55 55 TYR CD1 C 133.646 0.300 1 573 55 55 TYR CD2 C 133.646 0.300 1 574 55 55 TYR CE1 C 117.888 0.300 1 575 55 55 TYR CE2 C 117.888 0.300 1 576 55 55 TYR N N 118.247 0.300 1 577 56 56 ASP H H 7.355 0.030 1 578 56 56 ASP HA H 4.781 0.030 1 579 56 56 ASP HB2 H 2.627 0.030 2 580 56 56 ASP HB3 H 1.991 0.030 2 581 56 56 ASP C C 175.515 0.300 1 582 56 56 ASP CA C 55.590 0.300 1 583 56 56 ASP CB C 40.076 0.300 1 584 56 56 ASP N N 125.605 0.300 1 585 57 57 GLN H H 8.441 0.030 1 586 57 57 GLN HA H 4.818 0.030 1 587 57 57 GLN HB2 H 2.230 0.030 2 588 57 57 GLN HB3 H 1.935 0.030 2 589 57 57 GLN HG2 H 2.047 0.030 2 590 57 57 GLN HG3 H 1.767 0.030 2 591 57 57 GLN HE21 H 7.523 0.030 2 592 57 57 GLN HE22 H 6.598 0.030 2 593 57 57 GLN C C 173.620 0.300 1 594 57 57 GLN CA C 53.262 0.300 1 595 57 57 GLN CB C 32.869 0.300 1 596 57 57 GLN CG C 33.075 0.300 1 597 57 57 GLN N N 117.030 0.300 1 598 57 57 GLN NE2 N 113.336 0.300 1 599 58 58 TRP H H 8.890 0.030 1 600 58 58 TRP HA H 5.963 0.030 1 601 58 58 TRP HB2 H 3.068 0.030 2 602 58 58 TRP HB3 H 2.838 0.030 2 603 58 58 TRP HD1 H 7.186 0.030 1 604 58 58 TRP HE1 H 10.190 0.030 1 605 58 58 TRP HE3 H 7.302 0.030 1 606 58 58 TRP HZ2 H 7.390 0.030 1 607 58 58 TRP HZ3 H 6.959 0.030 1 608 58 58 TRP HH2 H 7.136 0.030 1 609 58 58 TRP C C 176.637 0.300 1 610 58 58 TRP CA C 56.143 0.300 1 611 58 58 TRP CB C 31.119 0.300 1 612 58 58 TRP CD1 C 127.338 0.300 1 613 58 58 TRP CE3 C 121.034 0.300 1 614 58 58 TRP CZ2 C 114.261 0.300 1 615 58 58 TRP CZ3 C 122.141 0.300 1 616 58 58 TRP CH2 C 124.420 0.300 1 617 58 58 TRP N N 122.421 0.300 1 618 58 58 TRP NE1 N 128.633 0.300 1 619 59 59 LEU H H 9.054 0.030 1 620 59 59 LEU HA H 4.880 0.030 1 621 59 59 LEU HB2 H 1.713 0.030 2 622 59 59 LEU HB3 H 1.396 0.030 2 623 59 59 LEU HG H 1.622 0.030 1 624 59 59 LEU HD1 H 0.787 0.030 1 625 59 59 LEU HD2 H 0.969 0.030 1 626 59 59 LEU C C 175.751 0.300 1 627 59 59 LEU CA C 54.196 0.300 1 628 59 59 LEU CB C 47.016 0.300 1 629 59 59 LEU CG C 28.406 0.300 1 630 59 59 LEU CD1 C 25.978 0.300 2 631 59 59 LEU CD2 C 25.150 0.300 2 632 59 59 LEU N N 123.769 0.300 1 633 60 60 PHE H H 9.357 0.030 1 634 60 60 PHE HA H 5.145 0.030 1 635 60 60 PHE HB2 H 3.336 0.030 2 636 60 60 PHE HB3 H 2.994 0.030 2 637 60 60 PHE HD1 H 7.234 0.030 1 638 60 60 PHE HD2 H 7.234 0.030 1 639 60 60 PHE HE1 H 7.563 0.030 1 640 60 60 PHE HE2 H 7.563 0.030 1 641 60 60 PHE HZ H 7.616 0.030 1 642 60 60 PHE C C 178.248 0.300 1 643 60 60 PHE CA C 58.183 0.300 1 644 60 60 PHE CB C 40.183 0.300 1 645 60 60 PHE CD1 C 131.351 0.300 1 646 60 60 PHE CD2 C 131.351 0.300 1 647 60 60 PHE CE1 C 132.294 0.300 1 648 60 60 PHE CE2 C 132.294 0.300 1 649 60 60 PHE CZ C 130.586 0.300 1 650 60 60 PHE N N 123.505 0.300 1 651 61 61 TYR H H 8.154 0.030 1 652 61 61 TYR HA H 4.012 0.030 1 653 61 61 TYR HB2 H 2.886 0.030 2 654 61 61 TYR HB3 H 2.736 0.030 2 655 61 61 TYR HD1 H 6.449 0.030 1 656 61 61 TYR HD2 H 6.449 0.030 1 657 61 61 TYR HE1 H 6.636 0.030 1 658 61 61 TYR HE2 H 6.636 0.030 1 659 61 61 TYR C C 172.826 0.300 1 660 61 61 TYR CA C 60.347 0.300 1 661 61 61 TYR CB C 36.928 0.300 1 662 61 61 TYR CD1 C 132.849 0.300 1 663 61 61 TYR CD2 C 132.849 0.300 1 664 61 61 TYR CE1 C 118.358 0.300 1 665 61 61 TYR CE2 C 118.358 0.300 1 666 61 61 TYR N N 122.124 0.300 1 667 62 62 LEU H H 5.110 0.030 1 668 62 62 LEU HA H 3.986 0.030 1 669 62 62 LEU HB2 H 1.493 0.030 2 670 62 62 LEU HB3 H 1.186 0.030 2 671 62 62 LEU HG H 0.765 0.030 1 672 62 62 LEU HD1 H 0.107 0.030 1 673 62 62 LEU HD2 H 0.460 0.030 1 674 62 62 LEU C C 176.571 0.300 1 675 62 62 LEU CA C 53.471 0.300 1 676 62 62 LEU CB C 41.716 0.300 1 677 62 62 LEU CG C 25.250 0.300 1 678 62 62 LEU CD1 C 25.626 0.300 2 679 62 62 LEU CD2 C 23.412 0.300 2 680 63 63 ASP H H 7.977 0.030 1 681 63 63 ASP HA H 4.270 0.030 1 682 63 63 ASP HB2 H 3.111 0.030 2 683 63 63 ASP HB3 H 2.580 0.030 2 684 63 63 ASP C C 177.716 0.300 1 685 63 63 ASP CA C 56.230 0.300 1 686 63 63 ASP CB C 43.833 0.300 1 687 63 63 ASP N N 123.082 0.300 1 688 64 64 TYR H H 8.283 0.030 1 689 64 64 TYR HA H 4.321 0.030 1 690 64 64 TYR HB2 H 3.141 0.030 2 691 64 64 TYR HB3 H 3.060 0.030 2 692 64 64 TYR HD1 H 7.121 0.030 1 693 64 64 TYR HD2 H 7.121 0.030 1 694 64 64 TYR HE1 H 6.859 0.030 1 695 64 64 TYR HE2 H 6.859 0.030 1 696 64 64 TYR C C 176.413 0.300 1 697 64 64 TYR CA C 59.467 0.300 1 698 64 64 TYR CB C 37.936 0.300 1 699 64 64 TYR CD1 C 133.119 0.300 1 700 64 64 TYR CD2 C 133.119 0.300 1 701 64 64 TYR CE1 C 118.315 0.300 1 702 64 64 TYR CE2 C 118.315 0.300 1 703 64 64 TYR N N 126.353 0.300 1 704 65 65 ARG H H 9.295 0.030 1 705 65 65 ARG HA H 3.884 0.030 1 706 65 65 ARG HB2 H 2.130 0.030 2 707 65 65 ARG HB3 H 1.454 0.030 2 708 65 65 ARG HG2 H 1.496 0.030 1 709 65 65 ARG HG3 H 1.496 0.030 1 710 65 65 ARG HD2 H 3.209 0.030 2 711 65 65 ARG HD3 H 3.093 0.030 2 712 65 65 ARG HE H 6.947 0.030 1 713 65 65 ARG C C 176.298 0.300 1 714 65 65 ARG CA C 57.883 0.300 1 715 65 65 ARG CB C 32.035 0.300 1 716 65 65 ARG CG C 27.007 0.300 1 717 65 65 ARG CD C 44.353 0.300 1 718 65 65 ARG N N 118.593 0.300 1 719 65 65 ARG NE N 83.507 0.300 1 720 66 66 LEU H H 7.571 0.030 1 721 66 66 LEU HA H 5.183 0.030 1 722 66 66 LEU HB2 H 2.094 0.030 2 723 66 66 LEU HB3 H 1.264 0.030 2 724 66 66 LEU HG H 1.523 0.030 1 725 66 66 LEU HD1 H 0.935 0.030 1 726 66 66 LEU HD2 H 0.776 0.030 1 727 66 66 LEU CA C 54.121 0.300 1 728 66 66 LEU CB C 42.169 0.300 1 729 66 66 LEU CG C 27.002 0.300 1 730 66 66 LEU CD1 C 26.744 0.300 2 731 66 66 LEU CD2 C 24.230 0.300 2 732 66 66 LEU N N 118.328 0.300 1 733 67 67 ARG H H 8.991 0.030 1 734 67 67 ARG HA H 4.138 0.030 1 735 67 67 ARG HB2 H 1.337 0.030 2 736 67 67 ARG HB3 H 1.017 0.030 2 737 67 67 ARG HG2 H 0.692 0.030 1 738 67 67 ARG HG3 H 0.692 0.030 1 739 67 67 ARG CA C 51.278 0.300 1 740 67 67 ARG CB C 33.707 0.300 1 741 67 67 ARG CG C 25.222 0.300 1 742 67 67 ARG CD C 42.563 0.300 1 743 67 67 ARG N N 121.952 0.300 1 744 68 68 PRO HA H 4.370 0.030 1 745 68 68 PRO HB2 H 1.686 0.030 2 746 68 68 PRO HB3 H 1.878 0.030 2 747 68 68 PRO HG2 H 1.915 0.030 2 748 68 68 PRO HG3 H 1.494 0.030 2 749 68 68 PRO HD2 H 2.893 0.030 2 750 68 68 PRO HD3 H 2.393 0.030 2 751 68 68 PRO C C 176.446 0.300 1 752 68 68 PRO CA C 61.203 0.300 1 753 68 68 PRO CB C 31.276 0.300 1 754 68 68 PRO CG C 26.942 0.300 1 755 68 68 PRO CD C 48.895 0.300 1 756 69 69 VAL H H 8.739 0.030 1 757 69 69 VAL HA H 3.920 0.030 1 758 69 69 VAL HB H 1.933 0.030 1 759 69 69 VAL HG1 H 0.829 0.030 1 760 69 69 VAL HG2 H 0.931 0.030 1 761 69 69 VAL C C 177.900 0.300 1 762 69 69 VAL CA C 64.583 0.300 1 763 69 69 VAL CB C 30.342 0.300 1 764 69 69 VAL CG1 C 21.877 0.300 2 765 69 69 VAL CG2 C 22.798 0.300 2 766 69 69 VAL N N 119.540 0.300 1 767 70 70 GLY H H 9.941 0.030 1 768 70 70 GLY HA2 H 4.444 0.030 2 769 70 70 GLY HA3 H 3.658 0.030 2 770 70 70 GLY C C 174.841 0.300 1 771 70 70 GLY CA C 44.839 0.300 1 772 70 70 GLY N N 121.229 0.300 1 773 71 71 TRP H H 8.476 0.030 1 774 71 71 TRP HA H 4.026 0.030 1 775 71 71 TRP HB2 H 3.152 0.030 2 776 71 71 TRP HB3 H 3.257 0.030 2 777 71 71 TRP HE1 H 11.692 0.030 1 778 71 71 TRP HE3 H 7.069 0.030 1 779 71 71 TRP HZ2 H 7.574 0.030 1 780 71 71 TRP HZ3 H 7.074 0.030 1 781 71 71 TRP HH2 H 7.305 0.030 1 782 71 71 TRP CA C 60.775 0.300 1 783 71 71 TRP CB C 29.588 0.300 1 784 71 71 TRP CZ2 C 114.723 0.300 1 785 71 71 TRP CZ3 C 122.828 0.300 1 786 71 71 TRP CH2 C 125.002 0.300 1 787 71 71 TRP N N 127.192 0.300 1 788 71 71 TRP NE1 N 125.832 0.300 1 789 72 72 CYS H H 7.051 0.030 1 790 72 72 CYS HA H 3.496 0.030 1 791 72 72 CYS HB2 H 2.532 0.030 2 792 72 72 CYS HB3 H 3.030 0.030 2 793 72 72 CYS CA C 63.628 0.300 1 794 72 72 CYS CB C 25.960 0.300 1 795 73 73 GLN H H 9.294 0.030 1 796 73 73 GLN HA H 4.077 0.030 1 797 73 73 GLN HB2 H 2.053 0.030 2 798 73 73 GLN HB3 H 1.955 0.030 2 799 73 73 GLN HG2 H 2.358 0.030 1 800 73 73 GLN HG3 H 2.358 0.030 1 801 73 73 GLN HE21 H 7.508 0.030 2 802 73 73 GLN HE22 H 6.736 0.030 2 803 73 73 GLN CA C 58.634 0.300 1 804 73 73 GLN CB C 28.306 0.300 1 805 73 73 GLN CG C 34.201 0.300 1 806 73 73 GLN N N 119.204 0.300 1 807 73 73 GLN NE2 N 111.412 0.300 1 808 74 74 GLU H H 8.065 0.030 1 809 74 74 GLU HA H 3.848 0.030 1 810 74 74 GLU HB2 H 1.935 0.030 2 811 74 74 GLU HB3 H 1.715 0.030 2 812 74 74 GLU HG2 H 2.052 0.030 1 813 74 74 GLU HG3 H 2.052 0.030 1 814 74 74 GLU CA C 58.908 0.300 1 815 74 74 GLU CB C 29.241 0.300 1 816 74 74 GLU CG C 35.828 0.300 1 817 74 74 GLU N N 121.131 0.300 1 818 75 75 ASN H H 7.093 0.030 1 819 75 75 ASN HA H 3.999 0.030 1 820 75 75 ASN HB2 H 1.171 0.030 2 821 75 75 ASN HB3 H 1.430 0.030 2 822 75 75 ASN CA C 53.744 0.300 1 823 75 75 ASN CB C 39.373 0.300 1 824 75 75 ASN N N 114.249 0.300 1 825 76 76 LYS H H 7.473 0.030 1 826 76 76 LYS HA H 3.881 0.030 1 827 76 76 LYS HB2 H 1.945 0.030 2 828 76 76 LYS HB3 H 1.858 0.030 2 829 76 76 LYS HG2 H 1.224 0.030 1 830 76 76 LYS HG3 H 1.224 0.030 1 831 76 76 LYS HD2 H 1.655 0.030 2 832 76 76 LYS HD3 H 1.567 0.030 2 833 76 76 LYS HE2 H 2.945 0.030 2 834 76 76 LYS CA C 57.125 0.300 1 835 76 76 LYS CB C 28.245 0.300 1 836 76 76 LYS CG C 24.922 0.300 1 837 76 76 LYS CD C 28.980 0.300 1 838 76 76 LYS CE C 42.386 0.300 1 839 76 76 LYS N N 113.744 0.300 1 840 77 77 TYR H H 7.907 0.030 1 841 77 77 TYR HA H 5.192 0.030 1 842 77 77 TYR HB2 H 3.674 0.030 2 843 77 77 TYR HB3 H 3.332 0.030 2 844 77 77 TYR HD1 H 7.049 0.030 1 845 77 77 TYR HD2 H 7.049 0.030 1 846 77 77 TYR HE1 H 6.849 0.030 1 847 77 77 TYR HE2 H 6.849 0.030 1 848 77 77 TYR C C 174.474 0.300 1 849 77 77 TYR CA C 54.831 0.300 1 850 77 77 TYR CB C 38.154 0.300 1 851 77 77 TYR CD1 C 131.695 0.300 1 852 77 77 TYR CD2 C 131.695 0.300 1 853 77 77 TYR CE1 C 118.872 0.300 1 854 77 77 TYR CE2 C 118.872 0.300 1 855 77 77 TYR N N 118.774 0.300 1 856 78 78 ARG H H 8.187 0.030 1 857 78 78 ARG HA H 4.547 0.030 1 858 78 78 ARG HB2 H 1.967 0.030 2 859 78 78 ARG HB3 H 1.905 0.030 2 860 78 78 ARG HG2 H 1.732 0.030 2 861 78 78 ARG HG3 H 1.521 0.030 2 862 78 78 ARG HD2 H 3.077 0.030 2 863 78 78 ARG HD3 H 3.262 0.030 2 864 78 78 ARG C C 174.050 0.300 1 865 78 78 ARG CA C 55.731 0.300 1 866 78 78 ARG CB C 32.651 0.300 1 867 78 78 ARG CG C 27.521 0.300 1 868 78 78 ARG CD C 43.844 0.300 1 869 78 78 ARG N N 120.105 0.300 1 870 79 79 MET H H 8.683 0.030 1 871 79 79 MET HA H 5.785 0.030 1 872 79 79 MET HB2 H 2.306 0.030 2 873 79 79 MET HB3 H 2.187 0.030 2 874 79 79 MET HG2 H 2.691 0.030 1 875 79 79 MET HG3 H 2.691 0.030 1 876 79 79 MET HE H 1.966 0.030 1 877 79 79 MET C C 175.394 0.300 1 878 79 79 MET CA C 53.699 0.300 1 879 79 79 MET CB C 32.914 0.300 1 880 79 79 MET CG C 33.516 0.300 1 881 79 79 MET CE C 17.930 0.300 1 882 79 79 MET N N 128.349 0.300 1 883 80 80 ASP H H 9.145 0.030 1 884 80 80 ASP HA H 5.082 0.030 1 885 80 80 ASP HB2 H 2.125 0.030 2 886 80 80 ASP HB3 H 2.291 0.030 2 887 80 80 ASP C C 172.704 0.300 1 888 80 80 ASP CA C 53.397 0.300 1 889 80 80 ASP CB C 45.448 0.300 1 890 80 80 ASP N N 128.142 0.300 1 891 81 81 PRO HA H 3.245 0.030 1 892 81 81 PRO HB2 H 0.196 0.030 2 893 81 81 PRO HB3 H -0.361 0.030 2 894 81 81 PRO HG2 H -0.407 0.030 2 895 81 81 PRO HG3 H -1.348 0.030 2 896 81 81 PRO HD2 H 2.809 0.030 2 897 81 81 PRO HD3 H 2.167 0.030 2 898 81 81 PRO CA C 60.077 0.300 1 899 81 81 PRO CB C 28.947 0.300 1 900 81 81 PRO CG C 24.339 0.300 1 901 81 81 PRO CD C 49.561 0.300 1 902 82 82 PRO HA H 4.317 0.030 1 903 82 82 PRO HB2 H 2.424 0.030 2 904 82 82 PRO HB3 H 1.550 0.030 2 905 82 82 PRO HG2 H 1.812 0.030 2 906 82 82 PRO HG3 H 1.345 0.030 2 907 82 82 PRO HD2 H 3.133 0.030 2 908 82 82 PRO HD3 H 2.232 0.030 2 909 82 82 PRO CA C 62.274 0.300 1 910 82 82 PRO CB C 32.493 0.300 1 911 82 82 PRO CG C 27.324 0.300 1 912 82 82 PRO CD C 49.164 0.300 1 913 83 83 SER H H 9.272 0.030 1 914 83 83 SER HA H 3.878 0.030 1 915 83 83 SER HB2 H 3.832 0.030 1 916 83 83 SER HB3 H 3.832 0.030 1 917 83 83 SER C C 176.501 0.300 1 918 83 83 SER CA C 61.989 0.300 1 919 83 83 SER CB C 62.708 0.300 1 920 83 83 SER N N 120.667 0.300 1 921 84 84 GLU H H 8.948 0.030 1 922 84 84 GLU HA H 4.085 0.030 1 923 84 84 GLU HB2 H 2.060 0.030 2 924 84 84 GLU HB3 H 1.931 0.030 2 925 84 84 GLU HG2 H 2.336 0.030 2 926 84 84 GLU HG3 H 2.269 0.030 2 927 84 84 GLU C C 176.704 0.300 1 928 84 84 GLU CA C 59.002 0.300 1 929 84 84 GLU CB C 29.682 0.300 1 930 84 84 GLU CG C 36.316 0.300 1 931 84 84 GLU N N 118.167 0.300 1 932 85 85 ILE H H 6.913 0.030 1 933 85 85 ILE HA H 4.344 0.030 1 934 85 85 ILE HB H 1.790 0.030 1 935 85 85 ILE HG12 H 0.542 0.030 2 936 85 85 ILE HG13 H 0.741 0.030 2 937 85 85 ILE HG2 H 0.250 0.030 1 938 85 85 ILE HD1 H 0.207 0.030 1 939 85 85 ILE C C 175.079 0.300 1 940 85 85 ILE CA C 59.697 0.300 1 941 85 85 ILE CB C 39.020 0.300 1 942 85 85 ILE CG1 C 25.711 0.300 1 943 85 85 ILE CG2 C 17.207 0.300 1 944 85 85 ILE CD1 C 13.697 0.300 1 945 85 85 ILE N N 108.985 0.300 1 946 86 86 TYR H H 7.542 0.030 1 947 86 86 TYR HA H 3.779 0.030 1 948 86 86 TYR HB2 H 2.944 0.030 2 949 86 86 TYR HB3 H 2.495 0.030 2 950 86 86 TYR HD1 H 6.536 0.030 1 951 86 86 TYR HD2 H 6.536 0.030 1 952 86 86 TYR HE1 H 6.712 0.030 1 953 86 86 TYR HE2 H 6.712 0.030 1 954 86 86 TYR C C 173.336 0.300 1 955 86 86 TYR CA C 62.221 0.300 1 956 86 86 TYR CB C 36.854 0.300 1 957 86 86 TYR CD1 C 133.101 0.300 1 958 86 86 TYR CD2 C 133.101 0.300 1 959 86 86 TYR CE1 C 117.831 0.300 1 960 86 86 TYR CE2 C 117.831 0.300 1 961 86 86 TYR N N 123.175 0.300 1 962 87 87 PRO HA H 4.600 0.030 1 963 87 87 PRO HB2 H 2.469 0.030 2 964 87 87 PRO HB3 H 1.780 0.030 2 965 87 87 PRO HG2 H 2.010 0.030 1 966 87 87 PRO HG3 H 2.010 0.030 1 967 87 87 PRO HD2 H 4.047 0.030 2 968 87 87 PRO HD3 H 3.136 0.030 2 969 87 87 PRO C C 177.155 0.300 1 970 87 87 PRO CA C 64.863 0.300 1 971 87 87 PRO CB C 31.455 0.300 1 972 87 87 PRO CG C 28.218 0.300 1 973 87 87 PRO CD C 51.034 0.300 1 974 88 88 LEU H H 8.178 0.030 1 975 88 88 LEU HA H 4.043 0.030 1 976 88 88 LEU HB2 H 1.963 0.030 2 977 88 88 LEU HB3 H 1.536 0.030 2 978 88 88 LEU HG H 1.769 0.030 1 979 88 88 LEU HD1 H 0.873 0.030 1 980 88 88 LEU HD2 H 0.924 0.030 1 981 88 88 LEU C C 177.233 0.300 1 982 88 88 LEU CA C 56.915 0.300 1 983 88 88 LEU CB C 42.232 0.300 1 984 88 88 LEU CG C 27.582 0.300 1 985 88 88 LEU CD1 C 25.752 0.300 2 986 88 88 LEU CD2 C 22.110 0.300 2 987 88 88 LEU N N 116.760 0.300 1 988 89 89 LYS H H 7.571 0.030 1 989 89 89 LYS HA H 4.376 0.030 1 990 89 89 LYS HB2 H 1.110 0.030 2 991 89 89 LYS HB3 H -0.486 0.030 2 992 89 89 LYS HG2 H 0.776 0.030 2 993 89 89 LYS HG3 H 0.101 0.030 2 994 89 89 LYS HD2 H 0.174 0.030 2 995 89 89 LYS HD3 H 0.546 0.030 2 996 89 89 LYS HE2 H 2.278 0.030 2 997 89 89 LYS HE3 H 2.606 0.030 2 998 89 89 LYS C C 174.679 0.300 1 999 89 89 LYS CA C 53.826 0.300 1 1000 89 89 LYS CB C 34.860 0.300 1 1001 89 89 LYS CG C 24.434 0.300 1 1002 89 89 LYS CD C 28.080 0.300 1 1003 89 89 LYS CE C 42.343 0.300 1 1004 89 89 LYS N N 114.393 0.300 1 1005 90 90 MET H H 8.558 0.030 1 1006 90 90 MET HA H 4.445 0.030 1 1007 90 90 MET HB2 H 2.320 0.030 2 1008 90 90 MET HB3 H 1.916 0.030 2 1009 90 90 MET HG2 H 2.712 0.030 2 1010 90 90 MET HG3 H 2.610 0.030 2 1011 90 90 MET HE H 2.124 0.030 1 1012 90 90 MET C C 178.139 0.300 1 1013 90 90 MET CA C 55.292 0.300 1 1014 90 90 MET CB C 34.093 0.300 1 1015 90 90 MET CG C 32.344 0.300 1 1016 90 90 MET CE C 16.987 0.300 1 1017 90 90 MET N N 116.617 0.300 1 1018 91 91 ALA H H 9.074 0.030 1 1019 91 91 ALA HA H 4.320 0.030 1 1020 91 91 ALA HB H 1.728 0.030 1 1021 91 91 ALA C C 180.932 0.300 1 1022 91 91 ALA CA C 56.923 0.300 1 1023 91 91 ALA CB C 18.495 0.300 1 1024 91 91 ALA N N 125.727 0.300 1 1025 92 92 SER H H 8.771 0.030 1 1026 92 92 SER HA H 4.238 0.030 1 1027 92 92 SER HB2 H 3.985 0.030 1 1028 92 92 SER HB3 H 3.985 0.030 1 1029 92 92 SER C C 177.156 0.300 1 1030 92 92 SER CA C 61.100 0.300 1 1031 92 92 SER CB C 61.676 0.300 1 1032 92 92 SER N N 111.602 0.300 1 1033 93 93 GLU H H 7.265 0.030 1 1034 93 93 GLU HA H 4.272 0.030 1 1035 93 93 GLU HB2 H 2.242 0.030 2 1036 93 93 GLU HB3 H 1.832 0.030 2 1037 93 93 GLU HG2 H 2.170 0.030 2 1038 93 93 GLU HG3 H 2.246 0.030 2 1039 93 93 GLU C C 180.358 0.300 1 1040 93 93 GLU CA C 58.587 0.300 1 1041 93 93 GLU CB C 29.878 0.300 1 1042 93 93 GLU CG C 37.318 0.300 1 1043 93 93 GLU N N 123.909 0.300 1 1044 94 94 TRP H H 8.133 0.030 1 1045 94 94 TRP HA H 4.818 0.030 1 1046 94 94 TRP HB2 H 3.414 0.030 2 1047 94 94 TRP HB3 H 3.335 0.030 2 1048 94 94 TRP HD1 H 6.303 0.030 1 1049 94 94 TRP HE1 H 10.459 0.030 1 1050 94 94 TRP HE3 H 7.699 0.030 1 1051 94 94 TRP HZ2 H 7.512 0.030 1 1052 94 94 TRP HZ3 H 7.787 0.030 1 1053 94 94 TRP HH2 H 6.616 0.030 1 1054 94 94 TRP C C 178.847 0.300 1 1055 94 94 TRP CA C 60.507 0.300 1 1056 94 94 TRP CB C 29.840 0.300 1 1057 94 94 TRP CD1 C 128.011 0.300 1 1058 94 94 TRP CE3 C 120.944 0.300 1 1059 94 94 TRP CZ2 C 115.095 0.300 1 1060 94 94 TRP CZ3 C 120.829 0.300 1 1061 94 94 TRP CH2 C 123.614 0.300 1 1062 94 94 TRP N N 121.769 0.300 1 1063 94 94 TRP NE1 N 131.522 0.300 1 1064 95 95 LYS H H 7.983 0.030 1 1065 95 95 LYS HA H 4.374 0.030 1 1066 95 95 LYS HB2 H 2.129 0.030 2 1067 95 95 LYS HG2 H 1.690 0.030 2 1068 95 95 LYS HG3 H 1.606 0.030 2 1069 95 95 LYS HD2 H 1.840 0.030 1 1070 95 95 LYS HD3 H 1.840 0.030 1 1071 95 95 LYS HE2 H 3.121 0.030 1 1072 95 95 LYS HE3 H 3.121 0.030 1 1073 95 95 LYS C C 178.593 0.300 1 1074 95 95 LYS CA C 59.850 0.300 1 1075 95 95 LYS CB C 32.398 0.300 1 1076 95 95 LYS CG C 24.935 0.300 1 1077 95 95 LYS CD C 29.403 0.300 1 1078 95 95 LYS CE C 42.323 0.300 1 1079 95 95 LYS N N 118.449 0.300 1 1080 96 96 CYS H H 7.843 0.030 1 1081 96 96 CYS HA H 4.363 0.030 1 1082 96 96 CYS HB2 H 3.167 0.030 2 1083 96 96 CYS HB3 H 3.126 0.030 2 1084 96 96 CYS C C 177.769 0.300 1 1085 96 96 CYS CA C 62.799 0.300 1 1086 96 96 CYS CB C 26.775 0.300 1 1087 96 96 CYS N N 118.134 0.300 1 1088 97 97 THR H H 8.430 0.030 1 1089 97 97 THR HA H 4.069 0.030 1 1090 97 97 THR HB H 4.703 0.030 1 1091 97 97 THR HG2 H 1.512 0.030 1 1092 97 97 THR C C 176.951 0.300 1 1093 97 97 THR CA C 67.260 0.300 1 1094 97 97 THR CB C 69.052 0.300 1 1095 97 97 THR CG2 C 22.339 0.300 1 1096 97 97 THR N N 117.917 0.300 1 1097 98 98 LEU H H 8.665 0.030 1 1098 98 98 LEU HA H 3.842 0.030 1 1099 98 98 LEU HB2 H 2.314 0.030 2 1100 98 98 LEU HB3 H 2.006 0.030 2 1101 98 98 LEU HG H 1.570 0.030 1 1102 98 98 LEU HD1 H 1.046 0.030 1 1103 98 98 LEU HD2 H 0.600 0.030 1 1104 98 98 LEU C C 177.904 0.300 1 1105 98 98 LEU CA C 58.592 0.300 1 1106 98 98 LEU CB C 41.486 0.300 1 1107 98 98 LEU CG C 27.215 0.300 1 1108 98 98 LEU CD1 C 25.954 0.300 2 1109 98 98 LEU CD2 C 23.037 0.300 2 1110 98 98 LEU N N 125.846 0.300 1 1111 99 99 GLU H H 8.212 0.030 1 1112 99 99 GLU HA H 3.913 0.030 1 1113 99 99 GLU HB2 H 2.118 0.030 2 1114 99 99 GLU HB3 H 2.207 0.030 2 1115 99 99 GLU HG2 H 2.329 0.030 2 1116 99 99 GLU HG3 H 2.576 0.030 2 1117 99 99 GLU C C 179.597 0.300 1 1118 99 99 GLU CA C 59.936 0.300 1 1119 99 99 GLU CB C 29.442 0.300 1 1120 99 99 GLU CG C 36.640 0.300 1 1121 99 99 GLU N N 117.335 0.300 1 1122 100 100 LYS H H 7.907 0.030 1 1123 100 100 LYS HA H 4.100 0.030 1 1124 100 100 LYS HB2 H 2.016 0.030 1 1125 100 100 LYS HB3 H 2.016 0.030 1 1126 100 100 LYS HG2 H 1.627 0.030 2 1127 100 100 LYS HG3 H 1.538 0.030 2 1128 100 100 LYS HD2 H 1.756 0.030 2 1129 100 100 LYS HE2 H 3.051 0.030 2 1130 100 100 LYS C C 178.886 0.300 1 1131 100 100 LYS CA C 59.485 0.300 1 1132 100 100 LYS CB C 32.565 0.300 1 1133 100 100 LYS CG C 25.050 0.300 1 1134 100 100 LYS CD C 29.137 0.300 1 1135 100 100 LYS CE C 42.383 0.300 1 1136 100 100 LYS N N 118.066 0.300 1 1137 101 101 SER H H 8.142 0.030 1 1138 101 101 SER HA H 4.298 0.030 1 1139 101 101 SER HB2 H 4.008 0.030 2 1140 101 101 SER HB3 H 3.777 0.030 2 1141 101 101 SER C C 175.449 0.300 1 1142 101 101 SER CA C 62.870 0.300 1 1143 101 101 SER CB C 63.329 0.300 1 1144 101 101 SER N N 116.408 0.300 1 1145 102 102 LEU H H 8.187 0.030 1 1146 102 102 LEU HA H 4.002 0.030 1 1147 102 102 LEU HB2 H 1.897 0.030 2 1148 102 102 LEU HB3 H 1.368 0.030 2 1149 102 102 LEU HG H 1.772 0.030 1 1150 102 102 LEU HD1 H 0.835 0.030 1 1151 102 102 LEU HD2 H 0.683 0.030 1 1152 102 102 LEU C C 180.594 0.300 1 1153 102 102 LEU CA C 57.828 0.300 1 1154 102 102 LEU CB C 41.334 0.300 1 1155 102 102 LEU CG C 26.519 0.300 1 1156 102 102 LEU CD1 C 25.757 0.300 2 1157 102 102 LEU CD2 C 22.202 0.300 2 1158 102 102 LEU N N 120.498 0.300 1 1159 103 103 ILE H H 7.378 0.030 1 1160 103 103 ILE HA H 3.815 0.030 1 1161 103 103 ILE HB H 2.102 0.030 1 1162 103 103 ILE HG12 H 1.751 0.030 2 1163 103 103 ILE HG13 H 1.210 0.030 2 1164 103 103 ILE HG2 H 0.967 0.030 1 1165 103 103 ILE HD1 H 0.897 0.030 1 1166 103 103 ILE C C 178.930 0.300 1 1167 103 103 ILE CA C 64.545 0.300 1 1168 103 103 ILE CB C 37.862 0.300 1 1169 103 103 ILE CG1 C 28.947 0.300 1 1170 103 103 ILE CG2 C 17.251 0.300 1 1171 103 103 ILE CD1 C 12.897 0.300 1 1172 103 103 ILE N N 121.278 0.300 1 1173 104 104 ASP H H 8.127 0.030 1 1174 104 104 ASP HA H 4.443 0.030 1 1175 104 104 ASP HB2 H 2.829 0.030 2 1176 104 104 ASP HB3 H 2.778 0.030 2 1177 104 104 ASP C C 179.088 0.300 1 1178 104 104 ASP CA C 57.599 0.300 1 1179 104 104 ASP CB C 40.292 0.300 1 1180 104 104 ASP N N 122.231 0.300 1 1181 105 105 ALA H H 8.617 0.030 1 1182 105 105 ALA HA H 4.170 0.030 1 1183 105 105 ALA HB H 1.546 0.030 1 1184 105 105 ALA C C 178.805 0.300 1 1185 105 105 ALA CA C 54.549 0.300 1 1186 105 105 ALA CB C 18.969 0.300 1 1187 105 105 ALA N N 121.985 0.300 1 1188 106 106 ALA H H 7.243 0.030 1 1189 106 106 ALA HA H 4.176 0.030 1 1190 106 106 ALA HB H 1.488 0.030 1 1191 106 106 ALA C C 179.290 0.300 1 1192 106 106 ALA CA C 53.362 0.300 1 1193 106 106 ALA CB C 18.433 0.300 1 1194 106 106 ALA N N 117.034 0.300 1 1195 107 107 LYS H H 7.539 0.030 1 1196 107 107 LYS HA H 3.957 0.030 1 1197 107 107 LYS HB2 H 1.709 0.030 2 1198 107 107 LYS HB3 H 1.398 0.030 2 1199 107 107 LYS HG2 H 1.111 0.030 2 1200 107 107 LYS HG3 H 1.427 0.030 2 1201 107 107 LYS HD2 H 1.637 0.030 1 1202 107 107 LYS HD3 H 1.637 0.030 1 1203 107 107 LYS HE2 H 2.922 0.030 2 1204 107 107 LYS C C 176.648 0.300 1 1205 107 107 LYS CA C 58.252 0.300 1 1206 107 107 LYS CB C 33.204 0.300 1 1207 107 107 LYS CG C 25.273 0.300 1 1208 107 107 LYS CD C 29.408 0.300 1 1209 107 107 LYS CE C 42.256 0.300 1 1210 107 107 LYS N N 117.769 0.300 1 1211 108 108 PHE H H 7.531 0.030 1 1212 108 108 PHE HA H 5.068 0.030 1 1213 108 108 PHE HB2 H 3.210 0.030 2 1214 108 108 PHE HB3 H 2.923 0.030 2 1215 108 108 PHE HD1 H 7.358 0.030 1 1216 108 108 PHE HD2 H 7.358 0.030 1 1217 108 108 PHE HE1 H 7.342 0.030 1 1218 108 108 PHE HE2 H 7.342 0.030 1 1219 108 108 PHE HZ H 7.288 0.030 1 1220 108 108 PHE C C 172.243 0.300 1 1221 108 108 PHE CA C 54.836 0.300 1 1222 108 108 PHE CB C 39.369 0.300 1 1223 108 108 PHE CD1 C 132.896 0.300 1 1224 108 108 PHE CD2 C 132.896 0.300 1 1225 108 108 PHE CE1 C 131.045 0.300 1 1226 108 108 PHE CE2 C 131.045 0.300 1 1227 108 108 PHE CZ C 129.332 0.300 1 1228 108 108 PHE N N 116.694 0.300 1 1229 109 109 PRO HA H 4.730 0.030 1 1230 109 109 PRO HB2 H 2.315 0.030 2 1231 109 109 PRO HB3 H 1.936 0.030 2 1232 109 109 PRO HG2 H 2.013 0.030 1 1233 109 109 PRO HG3 H 2.013 0.030 1 1234 109 109 PRO HD2 H 3.496 0.030 2 1235 109 109 PRO HD3 H 3.421 0.030 2 1236 109 109 PRO C C 178.130 0.300 1 1237 109 109 PRO CA C 63.329 0.300 1 1238 109 109 PRO CB C 32.138 0.300 1 1239 109 109 PRO CG C 27.306 0.300 1 1240 109 109 PRO CD C 49.996 0.300 1 1241 110 110 LEU H H 8.482 0.030 1 1242 110 110 LEU HA H 4.790 0.030 1 1243 110 110 LEU HB2 H 1.911 0.030 2 1244 110 110 LEU HB3 H 1.550 0.030 2 1245 110 110 LEU HG H 1.942 0.030 1 1246 110 110 LEU HD1 H 1.088 0.030 1 1247 110 110 LEU HD2 H 1.113 0.030 1 1248 110 110 LEU C C 175.594 0.300 1 1249 110 110 LEU CA C 52.927 0.300 1 1250 110 110 LEU CB C 42.663 0.300 1 1251 110 110 LEU CG C 27.298 0.300 1 1252 110 110 LEU CD1 C 26.496 0.300 2 1253 110 110 LEU CD2 C 25.630 0.300 2 1254 110 110 LEU N N 124.496 0.300 1 1255 111 111 PRO HA H 4.541 0.030 1 1256 111 111 PRO HB2 H 2.532 0.030 2 1257 111 111 PRO HB3 H 2.019 0.030 2 1258 111 111 PRO HG2 H 2.182 0.030 2 1259 111 111 PRO HG3 H 2.122 0.030 2 1260 111 111 PRO HD2 H 3.505 0.030 2 1261 111 111 PRO HD3 H 4.120 0.030 2 1262 111 111 PRO C C 177.122 0.300 1 1263 111 111 PRO CA C 63.005 0.300 1 1264 111 111 PRO CB C 32.396 0.300 1 1265 111 111 PRO CG C 28.258 0.300 1 1266 111 111 PRO CD C 50.765 0.300 1 1267 112 112 MET H H 8.655 0.030 1 1268 112 112 MET HA H 4.474 0.030 1 1269 112 112 MET HB2 H 2.179 0.030 2 1270 112 112 MET HB3 H 2.146 0.030 2 1271 112 112 MET HG2 H 2.821 0.030 2 1272 112 112 MET HG3 H 2.769 0.030 2 1273 112 112 MET HE H 2.149 0.030 1 1274 112 112 MET C C 178.557 0.300 1 1275 112 112 MET CA C 57.316 0.300 1 1276 112 112 MET CB C 31.762 0.300 1 1277 112 112 MET CG C 32.498 0.300 1 1278 112 112 MET CE C 17.022 0.300 1 1279 112 112 MET N N 121.464 0.300 1 1280 113 113 GLU H H 9.140 0.030 1 1281 113 113 GLU HA H 4.074 0.030 1 1282 113 113 GLU HB2 H 1.959 0.030 2 1283 113 113 GLU HB3 H 2.037 0.030 2 1284 113 113 GLU HG2 H 2.210 0.030 2 1285 113 113 GLU HG3 H 2.290 0.030 2 1286 113 113 GLU C C 177.425 0.300 1 1287 113 113 GLU CA C 59.221 0.300 1 1288 113 113 GLU CB C 29.403 0.300 1 1289 113 113 GLU CG C 36.759 0.300 1 1290 113 113 GLU N N 118.593 0.300 1 1291 114 114 VAL H H 7.548 0.030 1 1292 114 114 VAL HA H 3.596 0.030 1 1293 114 114 VAL HB H 1.785 0.030 1 1294 114 114 VAL HG1 H 0.320 0.030 1 1295 114 114 VAL HG2 H 0.712 0.030 1 1296 114 114 VAL C C 175.158 0.300 1 1297 114 114 VAL CA C 65.039 0.300 1 1298 114 114 VAL CB C 31.752 0.300 1 1299 114 114 VAL CG1 C 21.152 0.300 2 1300 114 114 VAL CG2 C 22.772 0.300 2 1301 114 114 VAL N N 116.898 0.300 1 1302 115 115 PHE H H 7.463 0.030 1 1303 115 115 PHE HA H 4.631 0.030 1 1304 115 115 PHE HB2 H 3.282 0.030 2 1305 115 115 PHE HB3 H 2.761 0.030 2 1306 115 115 PHE HD1 H 7.149 0.030 1 1307 115 115 PHE HD2 H 7.149 0.030 1 1308 115 115 PHE HE1 H 7.074 0.030 1 1309 115 115 PHE HE2 H 7.074 0.030 1 1310 115 115 PHE HZ H 7.082 0.030 1 1311 115 115 PHE C C 176.234 0.300 1 1312 115 115 PHE CA C 57.564 0.300 1 1313 115 115 PHE CB C 39.590 0.300 1 1314 115 115 PHE CD1 C 132.219 0.300 1 1315 115 115 PHE CD2 C 132.219 0.300 1 1316 115 115 PHE CE1 C 131.022 0.300 1 1317 115 115 PHE CE2 C 131.022 0.300 1 1318 115 115 PHE CZ C 129.080 0.300 1 1319 115 115 PHE N N 115.658 0.300 1 1320 116 116 LYS H H 7.731 0.030 1 1321 116 116 LYS HA H 4.240 0.030 1 1322 116 116 LYS HB2 H 1.822 0.030 1 1323 116 116 LYS HB3 H 1.822 0.030 1 1324 116 116 LYS HG2 H 1.443 0.030 1 1325 116 116 LYS HG3 H 1.443 0.030 1 1326 116 116 LYS HD2 H 1.698 0.030 1 1327 116 116 LYS HD3 H 1.698 0.030 1 1328 116 116 LYS HE2 H 3.016 0.030 1 1329 116 116 LYS HE3 H 3.016 0.030 1 1330 116 116 LYS C C 176.310 0.300 1 1331 116 116 LYS CA C 57.425 0.300 1 1332 116 116 LYS CB C 33.245 0.300 1 1333 116 116 LYS CG C 24.368 0.300 1 1334 116 116 LYS CD C 29.250 0.300 1 1335 116 116 LYS CE C 42.168 0.300 1 1336 116 116 LYS N N 121.077 0.300 1 1337 117 117 ASP H H 8.619 0.030 1 1338 117 117 ASP HA H 4.681 0.030 1 1339 117 117 ASP HB2 H 2.629 0.030 2 1340 117 117 ASP HB3 H 2.792 0.030 2 1341 117 117 ASP C C 176.234 0.300 1 1342 117 117 ASP CA C 54.638 0.300 1 1343 117 117 ASP CB C 41.098 0.300 1 1344 117 117 ASP N N 120.236 0.300 1 1345 118 118 HIS H H 8.175 0.030 1 1346 118 118 HIS HA H 4.529 0.030 1 1347 118 118 HIS HB2 H 3.191 0.030 1 1348 118 118 HIS HB3 H 3.191 0.030 1 1349 118 118 HIS HD2 H 7.155 0.030 1 1350 118 118 HIS HE1 H 8.055 0.030 1 1351 118 118 HIS C C 175.276 0.300 1 1352 118 118 HIS CA C 56.722 0.300 1 1353 118 118 HIS CB C 30.304 0.300 1 1354 118 118 HIS CD2 C 119.762 0.300 1 1355 118 118 HIS CE1 C 137.798 0.300 1 1356 118 118 HIS N N 120.169 0.300 1 1357 119 119 ALA H H 8.316 0.030 1 1358 119 119 ALA HA H 4.312 0.030 1 1359 119 119 ALA HB H 1.416 0.030 1 1360 119 119 ALA C C 177.522 0.300 1 1361 119 119 ALA CA C 52.996 0.300 1 1362 119 119 ALA CB C 19.484 0.300 1 1363 119 119 ALA N N 125.002 0.300 1 1364 120 120 ASP H H 8.445 0.030 1 1365 120 120 ASP HA H 4.677 0.030 1 1366 120 120 ASP HB2 H 2.657 0.030 2 1367 120 120 ASP HB3 H 2.803 0.030 2 1368 120 120 ASP C C 176.459 0.300 1 1369 120 120 ASP CA C 54.426 0.300 1 1370 120 120 ASP CB C 41.046 0.300 1 1371 120 120 ASP N N 119.009 0.300 1 1372 121 121 LEU H H 8.191 0.030 1 1373 121 121 LEU HA H 4.424 0.030 1 1374 121 121 LEU HB2 H 1.682 0.030 1 1375 121 121 LEU HB3 H 1.682 0.030 1 1376 121 121 LEU HG H 1.654 0.030 1 1377 121 121 LEU HD1 H 0.891 0.030 1 1378 121 121 LEU HD2 H 0.831 0.030 1 1379 121 121 LEU C C 177.603 0.300 1 1380 121 121 LEU CA C 55.254 0.300 1 1381 121 121 LEU CB C 42.186 0.300 1 1382 121 121 LEU CG C 26.986 0.300 1 1383 121 121 LEU CD1 C 25.267 0.300 2 1384 121 121 LEU CD2 C 23.327 0.300 2 1385 121 121 LEU N N 122.702 0.300 1 1386 122 122 SER H H 8.316 0.030 1 1387 122 122 SER HA H 4.552 0.030 1 1388 122 122 SER HB2 H 3.882 0.030 2 1389 122 122 SER HB3 H 3.737 0.030 2 1390 122 122 SER C C 174.549 0.300 1 1391 122 122 SER CA C 58.604 0.300 1 1392 122 122 SER CB C 64.064 0.300 1 1393 122 122 SER N N 116.089 0.300 1 1394 123 123 GLY H H 8.455 0.030 1 1395 123 123 GLY HA2 H 4.144 0.030 1 1396 123 123 GLY HA3 H 4.144 0.030 1 1397 123 123 GLY C C 172.898 0.300 1 1398 123 123 GLY CA C 44.993 0.300 1 1399 123 123 GLY N N 110.948 0.300 1 1400 124 124 PRO HA H 4.501 0.030 1 1401 124 124 PRO HB2 H 2.309 0.030 2 1402 124 124 PRO HB3 H 1.993 0.030 2 1403 124 124 PRO HG2 H 2.025 0.030 1 1404 124 124 PRO HG3 H 2.025 0.030 1 1405 124 124 PRO HD2 H 3.632 0.030 1 1406 124 124 PRO HD3 H 3.632 0.030 1 1407 124 124 PRO C C 177.452 0.300 1 1408 124 124 PRO CA C 63.291 0.300 1 1409 124 124 PRO CB C 32.229 0.300 1 1410 124 124 PRO CG C 27.215 0.300 1 1411 124 124 PRO CD C 49.831 0.300 1 1412 125 125 SER H H 8.523 0.030 1 1413 125 125 SER HA H 4.521 0.030 1 1414 125 125 SER HB2 H 3.928 0.030 2 1415 125 125 SER C C 174.743 0.300 1 1416 125 125 SER CA C 58.357 0.300 1 1417 125 125 SER CB C 63.899 0.300 1 1418 125 125 SER N N 116.410 0.300 1 1419 126 126 SER H H 8.343 0.030 1 1420 126 126 SER HA H 4.506 0.030 1 1421 126 126 SER HB2 H 3.897 0.030 2 1422 126 126 SER C C 173.971 0.300 1 1423 126 126 SER CA C 58.410 0.300 1 1424 126 126 SER CB C 64.023 0.300 1 1425 126 126 SER N N 117.926 0.300 1 1426 127 127 GLY H H 8.050 0.030 1 1427 127 127 GLY C C 179.066 0.300 1 1428 127 127 GLY CA C 46.263 0.300 1 1429 127 127 GLY N N 116.885 0.300 1 stop_ save_