data_7129 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure and Folding Characteristics of the C-Terminal SH3 Domain of c-Crk-II ; _BMRB_accession_number 7129 _BMRB_flat_file_name bmr7129.str _Entry_type original _Submission_date 2006-05-23 _Accession_date 2006-05-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details Assignment loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dutta Kaushik . . 2 Muralidharan Vasant . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 392 "13C chemical shifts" 314 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-07 original author . stop_ _Original_release_date 2007-02-07 save_ ############################# # Citation for this entry # ############################# save_Solution_Structure _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure and Folding Characteristics of the C-Terminal SH3 Domain of c-Crk-II' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16846230 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Muralidharan Vasant . . 2 Dutta Kaushik . . 3 Cho Jaehyun . . 4 Vila-Perello Miquel . . 5 Raleigh Daniel P. . 6 Cowburn David . . 7 Muir Tom W. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 45 _Journal_issue 29 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8874 _Page_last 8884 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SH3 domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SH3 domain' $SH3_domain stop_ _System_molecular_weight 8 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SH3_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'SH3 domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; GLPNLQNGPIYARVIQKRVP NAYDKTALALEVGELVKVTK INVSGQWEGECNGKRGHFPF THVRLLDQQNPDEDFS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 230 LEU 3 231 PRO 4 232 ASN 5 233 LEU 6 234 GLN 7 235 ASN 8 236 GLY 9 237 PRO 10 238 ILE 11 239 TYR 12 240 ALA 13 241 ARG 14 242 VAL 15 243 ILE 16 244 GLN 17 245 LYS 18 246 ARG 19 247 VAL 20 248 PRO 21 249 ASN 22 250 ALA 23 251 TYR 24 252 ASP 25 253 LYS 26 254 THR 27 255 ALA 28 256 LEU 29 257 ALA 30 258 LEU 31 259 GLU 32 260 VAL 33 261 GLY 34 262 GLU 35 263 LEU 36 264 VAL 37 265 LYS 38 266 VAL 39 267 THR 40 268 LYS 41 269 ILE 42 270 ASN 43 271 VAL 44 272 SER 45 273 GLY 46 274 GLN 47 275 TRP 48 276 GLU 49 277 GLY 50 278 GLU 51 279 CYS 52 280 ASN 53 281 GLY 54 282 LYS 55 283 ARG 56 284 GLY 57 285 HIS 58 286 PHE 59 287 PRO 60 288 PHE 61 289 THR 62 290 HIS 63 291 VAL 64 292 ARG 65 293 LEU 66 294 LEU 67 295 ASP 68 296 GLN 69 297 GLN 70 298 ASN 71 299 PRO 72 300 ASP 73 301 GLU 74 302 ASP 75 303 PHE 76 304 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 2EYX "C-Terminal Sh3 Domain Of Ct10-Regulated Kinase" 88.16 67 100.00 100.00 3.82e-41 PDB 2EYZ "Ct10-Regulated Kinase Isoform Ii" 98.68 304 98.67 100.00 5.39e-45 PDB 2GGR "Solution Structure Of The C-Terminal Sh3 Domain Of C-Crkii" 100.00 76 100.00 100.00 1.27e-48 PDB 2L3P "Structure Of The Prolyl Cis Isomer Of The Crk Protein" 88.16 78 97.01 98.51 4.70e-40 PDB 2L3Q "Structure Of The Prolyl Trans Isomer Of The Crk Protein" 88.16 78 97.01 98.51 4.70e-40 PDB 2L3S "Structure Of The Autoinhibited Crk" 88.16 163 97.01 98.51 4.81e-39 DBJ BAA01505 "CRK-II [Homo sapiens]" 98.68 304 98.67 98.67 1.96e-44 DBJ BAA07924 "CRK-II [Rattus sp.]" 98.68 304 98.67 100.00 5.39e-45 DBJ BAC25976 "unnamed protein product [Mus musculus]" 98.68 304 100.00 100.00 1.12e-45 DBJ BAC36180 "unnamed protein product [Mus musculus]" 98.68 257 100.00 100.00 4.37e-46 DBJ BAE32976 "unnamed protein product [Mus musculus]" 98.68 304 100.00 100.00 1.12e-45 GB AAA49001 "p38c-crk [Gallus gallus]" 98.68 305 97.33 98.67 2.48e-44 GB AAB30755 "c-Crk [Mus sp.]" 98.68 304 100.00 100.00 1.12e-45 GB AAH01718 "V-crk sarcoma virus CT10 oncogene homolog (avian) [Homo sapiens]" 98.68 304 100.00 100.00 1.14e-45 GB AAH08506 "V-crk sarcoma virus CT10 oncogene homolog (avian) [Homo sapiens]" 98.68 304 100.00 100.00 1.14e-45 GB AAH12216 "V-crk sarcoma virus CT10 oncogene homolog (avian) [Mus musculus]" 98.68 304 100.00 100.00 1.33e-45 PIR I58394 "c-Crk - mouse" 98.68 304 100.00 100.00 1.12e-45 REF NP_001007847 "adapter molecule crk [Gallus gallus]" 98.68 305 97.33 98.67 2.48e-44 REF NP_001131108 "adapter molecule crk [Sus scrofa]" 98.68 304 97.33 98.67 8.92e-44 REF NP_001179263 "adapter molecule crk [Bos taurus]" 98.68 304 100.00 100.00 1.14e-45 REF NP_058431 "adapter molecule crk isoform a [Homo sapiens]" 98.68 304 100.00 100.00 1.14e-45 REF NP_062175 "adapter molecule crk [Rattus norvegicus]" 98.68 304 98.67 100.00 5.39e-45 SP P46108 "RecName: Full=Adapter molecule crk; AltName: Full=Proto-oncogene c-Crk; AltName: Full=p38 [Homo sapiens]" 98.68 304 100.00 100.00 1.14e-45 SP Q04929 "RecName: Full=Adapter molecule crk; AltName: Full=Proto-oncogene c-Crk; AltName: Full=p38 [Gallus gallus]" 98.68 305 97.33 98.67 2.48e-44 SP Q63768 "RecName: Full=Adapter molecule crk; AltName: Full=Proto-oncogene c-Crk; AltName: Full=p38 [Rattus norvegicus]" 98.68 304 98.67 100.00 5.39e-45 SP Q64010 "RecName: Full=Adapter molecule crk; AltName: Full=Proto-oncogene c-Crk; AltName: Full=p38 [Mus musculus]" 98.68 304 100.00 100.00 1.12e-45 TPG DAA19004 "TPA: proto-oncogene C-crk-like [Bos taurus]" 98.68 304 100.00 100.00 1.14e-45 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SH3_domain 'E. Coli' 562 Eubacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $SH3_domain 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Crk_SH3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SH3_domain 0.5 mM '[U-100% 13C; U-100% 15N]' Tris 10 mM . NaCl 50 mM . EDTA 1 mM . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . _Details 'NMR processing and Viewing' save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'One Moon Scientific' . . stop_ _Details 'Spectra analysis and assignment' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'with Cryoprobe' save_ save_700 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'with Cryoprobe' save_ save_800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'with Cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _Sample_label $Crk_SH3 save_ save_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $Crk_SH3 save_ save_CBCACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $Crk_SH3 save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $Crk_SH3 save_ save_CCCONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CCCONH _Sample_label $Crk_SH3 save_ save_HBHACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name HBHACONH _Sample_label $Crk_SH3 save_ save_HCCONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _Sample_label $Crk_SH3 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details '10mM Tris, 50mM NaCl, 1mM EDTA, pH 7.2' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 1 mM pH 7.2 0.1 pH temperature 298 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $Solution_Structure $Solution_Structure DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $Solution_Structure $Solution_Structure DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $Solution_Structure $Solution_Structure 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_ppm.out _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label 1H15N_HSQC HNCO CBCACONH CCCONH HCCONH HBHACONH HNCACB stop_ loop_ _Sample_label $Crk_SH3 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'SH3 domain' _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 1 231 3 PRO HA H 4.400 0.01 1 2 231 3 PRO HB2 H 2.232 0.01 2 3 231 3 PRO HB3 H 1.705 0.01 2 4 231 3 PRO HG2 H 2.018 0.01 2 5 231 3 PRO HG3 H 1.711 0.01 2 6 231 3 PRO HD2 H 3.882 0.01 2 7 231 3 PRO HD3 H 3.469 0.01 2 8 231 3 PRO C C 174.885 0.3 1 9 231 3 PRO CA C 62.133 0.3 1 10 231 3 PRO CB C 31.254 0.3 1 11 231 3 PRO CG C 26.747 0.3 1 12 231 3 PRO CD C 49.676 0.3 1 13 232 4 ASN H H 8.392 0.01 1 14 232 4 ASN HA H 4.617 0.01 1 15 232 4 ASN HB2 H 2.844 0.01 2 16 232 4 ASN HB3 H 2.717 0.01 2 17 232 4 ASN HD21 H 7.532 0.01 2 18 232 4 ASN HD22 H 6.840 0.01 2 19 232 4 ASN C C 175.334 0.3 1 20 232 4 ASN CA C 51.791 0.3 1 21 232 4 ASN CB C 38.809 0.3 1 22 232 4 ASN CG C 180.134 0.3 1 23 232 4 ASN N N 117.264 0.3 1 24 232 4 ASN ND2 N 112.238 0.3 1 25 233 5 LEU H H 8.428 0.01 1 26 233 5 LEU HA H 4.393 0.01 1 27 233 5 LEU HB2 H 1.543 0.01 2 28 233 5 LEU HB3 H 1.515 0.01 2 29 233 5 LEU HG H 1.449 0.01 1 30 233 5 LEU HD1 H 0.709 0.01 4 31 233 5 LEU C C 177.943 0.3 1 32 233 5 LEU CA C 54.480 0.3 1 33 233 5 LEU CB C 40.484 0.3 1 34 233 5 LEU CG C 26.553 0.3 1 35 233 5 LEU CD1 C 24.923 0.3 2 36 233 5 LEU CD2 C 22.989 0.3 2 37 233 5 LEU N N 123.247 0.3 1 38 234 6 GLN H H 8.358 0.01 1 39 234 6 GLN HA H 4.110 0.01 1 40 234 6 GLN HB2 H 2.015 0.01 2 41 234 6 GLN HG2 H 2.329 0.01 2 42 234 6 GLN HE21 H 7.438 0.01 2 43 234 6 GLN HE22 H 6.769 0.01 2 44 234 6 GLN C C 176.356 0.3 1 45 234 6 GLN CA C 56.738 0.3 1 46 234 6 GLN CB C 28.059 0.3 1 47 234 6 GLN CG C 33.361 0.3 1 48 234 6 GLN CD C 180.191 0.3 1 49 234 6 GLN N N 119.262 0.3 1 50 234 6 GLN NE2 N 111.587 0.3 1 51 235 7 ASN H H 8.150 0.01 1 52 235 7 ASN HA H 4.831 0.01 1 53 235 7 ASN HB2 H 2.941 0.01 2 54 235 7 ASN HB3 H 2.690 0.01 2 55 235 7 ASN HD21 H 7.608 0.01 2 56 235 7 ASN C C 174.509 0.3 1 57 235 7 ASN CA C 52.179 0.3 1 58 235 7 ASN CB C 37.233 0.3 1 59 235 7 ASN CG C 177.030 0.3 1 60 235 7 ASN N N 116.429 0.3 1 61 235 7 ASN ND2 N 112.312 0.3 1 62 236 8 GLY H H 7.584 0.01 1 63 236 8 GLY HA2 H 4.319 0.01 2 64 236 8 GLY HA3 H 3.881 0.01 2 65 236 8 GLY CA C 43.790 0.3 1 66 236 8 GLY N N 108.343 0.3 1 67 237 9 PRO HA H 4.368 0.01 1 68 237 9 PRO HB2 H 2.016 0.01 2 69 237 9 PRO HB3 H 1.497 0.01 2 70 237 9 PRO HG2 H 2.001 0.01 2 71 237 9 PRO HD2 H 3.590 0.01 2 72 237 9 PRO C C 175.644 0.3 1 73 237 9 PRO CA C 62.285 0.3 1 74 237 9 PRO CB C 31.922 0.3 1 75 237 9 PRO CG C 26.473 0.3 1 76 237 9 PRO CD C 48.917 0.3 1 77 238 10 ILE H H 7.740 0.01 1 78 238 10 ILE HA H 4.454 0.01 1 79 238 10 ILE HB H 1.796 0.01 1 80 238 10 ILE HG12 H 1.412 0.01 9 81 238 10 ILE HG13 H 1.062 0.01 9 82 238 10 ILE HG2 H 0.893 0.01 4 83 238 10 ILE HD1 H 0.750 0.01 1 84 238 10 ILE C C 173.588 0.3 1 85 238 10 ILE CA C 58.785 0.3 1 86 238 10 ILE CB C 39.778 0.3 1 87 238 10 ILE CG1 C 25.815 0.3 2 88 238 10 ILE CG2 C 17.338 0.3 2 89 238 10 ILE CD1 C 12.965 0.3 1 90 238 10 ILE N N 118.161 0.3 1 91 239 11 TYR H H 8.866 0.01 1 92 239 11 TYR HA H 5.553 0.01 1 93 239 11 TYR HB2 H 2.895 0.01 2 94 239 11 TYR HB3 H 2.806 0.01 2 95 239 11 TYR HD1 H 7.031 0.01 2 96 239 11 TYR HE1 H 6.760 0.01 2 97 239 11 TYR C C 174.645 0.3 1 98 239 11 TYR CA C 56.453 0.3 1 99 239 11 TYR CB C 41.558 0.3 1 100 239 11 TYR CD1 C 133.213 0.3 2 101 239 11 TYR CE1 C 117.823 0.3 2 102 239 11 TYR N N 121.753 0.3 1 103 240 12 ALA H H 9.402 0.01 1 104 240 12 ALA HA H 5.155 0.01 1 105 240 12 ALA HB H 1.207 0.01 1 106 240 12 ALA C C 174.047 0.3 1 107 240 12 ALA CA C 49.501 0.3 1 108 240 12 ALA CB C 22.928 0.3 1 109 240 12 ALA N N 121.621 0.3 1 110 241 13 ARG H H 8.814 0.01 1 111 241 13 ARG HA H 5.221 0.01 1 112 241 13 ARG HB2 H 1.676 0.01 2 113 241 13 ARG HG2 H 1.537 0.01 2 114 241 13 ARG HD2 H 3.129 0.01 2 115 241 13 ARG HD3 H 3.081 0.01 2 116 241 13 ARG C C 176.128 0.3 1 117 241 13 ARG CA C 52.262 0.3 1 118 241 13 ARG CB C 31.921 0.3 1 119 241 13 ARG CG C 26.006 0.3 1 120 241 13 ARG CD C 41.883 0.3 1 121 241 13 ARG N N 120.198 0.3 1 122 242 14 VAL H H 8.889 0.01 1 123 242 14 VAL HA H 4.015 0.01 1 124 242 14 VAL HB H 2.275 0.01 1 125 242 14 VAL HG1 H 0.889 0.01 4 126 242 14 VAL HG2 H 0.716 0.01 4 127 242 14 VAL C C 177.716 0.3 1 128 242 14 VAL CA C 63.509 0.3 1 129 242 14 VAL CB C 31.311 0.3 1 130 242 14 VAL CG1 C 23.262 0.3 2 131 242 14 VAL N N 124.657 0.3 1 132 243 15 ILE H H 8.920 0.01 1 133 243 15 ILE HA H 4.556 0.01 1 134 243 15 ILE HB H 2.050 0.01 1 135 243 15 ILE HG12 H 0.599 0.01 1 136 243 15 ILE HG13 H 1.007 0.01 9 137 243 15 ILE HG2 H 0.596 0.01 4 138 243 15 ILE HD1 H 0.717 0.01 1 139 243 15 ILE C C 174.602 0.3 1 140 243 15 ILE CA C 60.149 0.3 1 141 243 15 ILE CB C 38.952 0.3 1 142 243 15 ILE CG1 C 26.068 0.3 2 143 243 15 ILE CG2 C 18.232 0.3 2 144 243 15 ILE CD1 C 13.236 0.3 1 145 243 15 ILE N N 122.186 0.3 1 146 244 16 GLN H H 7.407 0.01 1 147 244 16 GLN HA H 4.305 0.01 1 148 244 16 GLN HB2 H 1.585 0.01 2 149 244 16 GLN HB3 H 1.360 0.01 2 150 244 16 GLN HG2 H 2.158 0.01 2 151 244 16 GLN HE21 H 6.909 0.01 2 152 244 16 GLN HE22 H 6.495 0.01 2 153 244 16 GLN C C 172.157 0.3 1 154 244 16 GLN CA C 54.483 0.3 1 155 244 16 GLN CB C 30.770 0.3 1 156 244 16 GLN CG C 32.422 0.3 1 157 244 16 GLN CD C 178.783 0.3 1 158 244 16 GLN N N 123.474 0.3 1 159 244 16 GLN NE2 N 109.205 0.3 1 160 245 17 LYS H H 8.394 0.01 1 161 245 17 LYS HA H 3.879 0.01 1 162 245 17 LYS HB2 H 1.938 0.01 2 163 245 17 LYS HB3 H 1.683 0.01 2 164 245 17 LYS HG2 H 1.632 0.01 2 165 245 17 LYS HG3 H 1.254 0.01 2 166 245 17 LYS HD2 H 1.697 0.01 2 167 245 17 LYS HE2 H 2.973 0.01 2 168 245 17 LYS HE3 H 2.713 0.01 2 169 245 17 LYS C C 175.287 0.3 1 170 245 17 LYS CA C 56.272 0.3 1 171 245 17 LYS CB C 33.004 0.3 1 172 245 17 LYS CG C 24.128 0.3 1 173 245 17 LYS CD C 29.219 0.3 1 174 245 17 LYS CE C 41.315 0.3 1 175 245 17 LYS N N 126.103 0.3 1 176 246 18 ARG H H 9.018 0.01 1 177 246 18 ARG HA H 4.663 0.01 1 178 246 18 ARG HB2 H 1.859 0.01 2 179 246 18 ARG HB3 H 1.423 0.01 2 180 246 18 ARG HG2 H 1.591 0.01 2 181 246 18 ARG CA C 55.040 0.3 1 182 246 18 ARG CB C 33.260 0.3 1 183 246 18 ARG N N 126.031 0.3 1 184 247 19 VAL H H 9.047 0.01 1 185 247 19 VAL HA H 4.481 0.01 1 186 247 19 VAL HG1 H 0.908 0.01 2 187 247 19 VAL N N 129.211 0.3 1 188 248 20 PRO HA H 4.234 0.01 1 189 248 20 PRO HB2 H 2.049 0.01 2 190 248 20 PRO HB3 H 1.879 0.01 2 191 248 20 PRO HG2 H 1.879 0.01 2 192 248 20 PRO HG3 H 1.561 0.01 2 193 248 20 PRO HD2 H 3.880 0.01 2 194 248 20 PRO HD3 H 3.761 0.01 2 195 248 20 PRO C C 175.579 0.3 1 196 248 20 PRO CA C 61.571 0.3 1 197 248 20 PRO CB C 32.258 0.3 1 198 248 20 PRO CG C 26.434 0.3 1 199 248 20 PRO CD C 50.335 0.3 1 200 249 21 ASN H H 8.812 0.01 1 201 249 21 ASN HA H 4.526 0.01 1 202 249 21 ASN HB2 H 2.709 0.01 2 203 249 21 ASN HB3 H 2.637 0.01 2 204 249 21 ASN HD21 H 7.711 0.01 2 205 249 21 ASN HD22 H 7.065 0.01 2 206 249 21 ASN C C 176.225 0.3 1 207 249 21 ASN CA C 52.357 0.3 1 208 249 21 ASN CB C 38.606 0.3 1 209 249 21 ASN N N 120.197 0.3 1 210 249 21 ASN ND2 N 113.393 0.3 1 211 250 22 ALA H H 8.657 0.01 1 212 250 22 ALA HA H 3.905 0.01 1 213 250 22 ALA HB H 1.159 0.01 1 214 250 22 ALA C C 177.663 0.3 1 215 250 22 ALA CA C 53.568 0.3 1 216 250 22 ALA CB C 17.700 0.3 1 217 250 22 ALA N N 125.323 0.3 1 218 251 23 TYR H H 7.748 0.01 1 219 251 23 TYR HA H 4.477 0.01 1 220 251 23 TYR HB2 H 3.175 0.01 2 221 251 23 TYR HB3 H 2.990 0.01 2 222 251 23 TYR HD1 H 7.142 0.01 2 223 251 23 TYR HE1 H 6.857 0.01 2 224 251 23 TYR C C 175.230 0.3 1 225 251 23 TYR CA C 56.676 0.3 1 226 251 23 TYR CB C 36.930 0.3 1 227 251 23 TYR CD1 C 133.369 0.3 2 228 251 23 TYR CE1 C 118.463 0.3 2 229 251 23 TYR N N 112.342 0.3 1 230 252 24 ASP H H 7.459 0.01 1 231 252 24 ASP HA H 4.873 0.01 1 232 252 24 ASP HB2 H 2.948 0.01 2 233 252 24 ASP HB3 H 2.455 0.01 2 234 252 24 ASP C C 176.314 0.3 1 235 252 24 ASP CA C 51.913 0.3 1 236 252 24 ASP CB C 39.705 0.3 1 237 252 24 ASP N N 120.010 0.3 1 238 253 25 LYS H H 8.544 0.01 1 239 253 25 LYS HA H 4.247 0.01 1 240 253 25 LYS HB2 H 2.010 0.01 2 241 253 25 LYS HB3 H 1.880 0.01 2 242 253 25 LYS HG2 H 1.557 0.01 2 243 253 25 LYS HD2 H 1.714 0.01 2 244 253 25 LYS HE2 H 3.047 0.01 2 245 253 25 LYS C C 177.327 0.3 1 246 253 25 LYS CA C 57.050 0.3 1 247 253 25 LYS CB C 31.455 0.3 1 248 253 25 LYS CG C 24.267 0.3 1 249 253 25 LYS CD C 28.094 0.3 1 250 253 25 LYS CE C 41.549 0.3 1 251 253 25 LYS N N 122.830 0.3 1 252 254 26 THR H H 8.214 0.01 1 253 254 26 THR HA H 4.549 0.01 1 254 254 26 THR HB H 4.626 0.01 1 255 254 26 THR HG2 H 1.250 0.01 1 256 254 26 THR C C 173.028 0.3 1 257 254 26 THR CA C 60.759 0.3 1 258 254 26 THR CB C 68.538 0.3 1 259 254 26 THR CG2 C 21.613 0.3 1 260 254 26 THR N N 107.679 0.3 1 261 255 27 ALA H H 6.943 0.01 1 262 255 27 ALA HA H 3.373 0.01 1 263 255 27 ALA HB H 1.189 0.01 1 264 255 27 ALA C C 176.421 0.3 1 265 255 27 ALA CA C 50.549 0.3 1 266 255 27 ALA CB C 18.797 0.3 1 267 255 27 ALA N N 123.797 0.3 1 268 256 28 LEU H H 8.419 0.01 1 269 256 28 LEU HA H 4.188 0.01 1 270 256 28 LEU HB2 H 1.439 0.01 2 271 256 28 LEU HB3 H 0.907 0.01 2 272 256 28 LEU HG H 1.323 0.01 1 273 256 28 LEU HD1 H 0.707 0.01 2 274 256 28 LEU HD2 H 0.576 0.01 4 275 256 28 LEU C C 175.922 0.3 1 276 256 28 LEU CA C 53.657 0.3 1 277 256 28 LEU CB C 43.301 0.3 1 278 256 28 LEU CG C 25.436 0.3 1 279 256 28 LEU CD1 C 27.908 0.3 1 280 256 28 LEU CD2 C 24.038 0.3 2 281 256 28 LEU N N 123.699 0.3 1 282 257 29 ALA H H 8.564 0.01 1 283 257 29 ALA HA H 4.345 0.01 1 284 257 29 ALA HB H 1.350 0.01 1 285 257 29 ALA C C 176.035 0.3 1 286 257 29 ALA CA C 51.041 0.3 1 287 257 29 ALA CB C 18.146 0.3 1 288 257 29 ALA N N 129.104 0.3 1 289 258 30 LEU H H 8.337 0.01 1 290 258 30 LEU HA H 4.770 0.01 1 291 258 30 LEU HB2 H 1.624 0.01 2 292 258 30 LEU HB3 H 1.497 0.01 2 293 258 30 LEU HG H 1.502 0.01 1 294 258 30 LEU HD1 H 0.537 0.01 4 295 258 30 LEU HD2 H 0.450 0.01 4 296 258 30 LEU C C 175.507 0.3 1 297 258 30 LEU CA C 53.047 0.3 1 298 258 30 LEU CB C 44.796 0.3 1 299 258 30 LEU CG C 22.330 0.3 1 300 258 30 LEU CD1 C 24.933 0.3 1 301 258 30 LEU N N 119.937 0.3 1 302 259 31 GLU H H 8.569 0.01 1 303 259 31 GLU HA H 4.574 0.01 1 304 259 31 GLU HB2 H 1.897 0.01 2 305 259 31 GLU HB3 H 1.552 0.01 2 306 259 31 GLU HG2 H 2.268 0.01 2 307 259 31 GLU HG3 H 2.131 0.01 2 308 259 31 GLU C C 175.177 0.3 1 309 259 31 GLU CA C 52.761 0.3 1 310 259 31 GLU CB C 30.392 0.3 1 311 259 31 GLU CG C 34.608 0.3 1 312 259 31 GLU N N 122.158 0.3 1 313 260 32 VAL H H 8.862 0.01 1 314 260 32 VAL HA H 2.902 0.01 1 315 260 32 VAL HB H 1.833 0.01 1 316 260 32 VAL HG1 H 0.840 0.01 4 317 260 32 VAL C C 177.133 0.3 1 318 260 32 VAL CA C 65.012 0.3 1 319 260 32 VAL CB C 30.387 0.3 1 320 260 32 VAL CG1 C 22.499 0.3 2 321 260 32 VAL CG2 C 20.651 0.3 2 322 260 32 VAL N N 121.748 0.3 1 323 261 33 GLY H H 8.547 0.01 1 324 261 33 GLY HA2 H 4.443 0.01 2 325 261 33 GLY HA3 H 3.553 0.01 2 326 261 33 GLY C C 174.564 0.3 1 327 261 33 GLY CA C 43.968 0.3 1 328 261 33 GLY N N 113.836 0.3 1 329 262 34 GLU H H 7.692 0.01 1 330 262 34 GLU HA H 4.172 0.01 1 331 262 34 GLU HB2 H 2.164 0.01 2 332 262 34 GLU HB3 H 1.851 0.01 2 333 262 34 GLU HG2 H 2.295 0.01 2 334 262 34 GLU HG3 H 2.065 0.01 2 335 262 34 GLU C C 174.466 0.3 1 336 262 34 GLU CA C 56.551 0.3 1 337 262 34 GLU CB C 29.996 0.3 1 338 262 34 GLU CG C 37.789 0.3 1 339 262 34 GLU N N 120.074 0.3 1 340 263 35 LEU H H 8.505 0.01 1 341 263 35 LEU HA H 4.962 0.01 1 342 263 35 LEU HB2 H 1.732 0.01 2 343 263 35 LEU HB3 H 1.512 0.01 2 344 263 35 LEU HG H 1.536 0.01 1 345 263 35 LEU HD1 H 0.810 0.01 4 346 263 35 LEU HD2 H 0.748 0.01 4 347 263 35 LEU C C 175.599 0.3 1 348 263 35 LEU CA C 53.226 0.3 1 349 263 35 LEU CB C 43.428 0.3 1 350 263 35 LEU CG C 26.629 0.3 1 351 263 35 LEU CD1 C 24.605 0.3 2 352 263 35 LEU CD2 C 23.722 0.3 2 353 263 35 LEU N N 121.378 0.3 1 354 264 36 VAL H H 9.367 0.01 1 355 264 36 VAL HA H 4.430 0.01 1 356 264 36 VAL HB H 1.592 0.01 1 357 264 36 VAL HG1 H 0.422 0.01 4 358 264 36 VAL C C 174.531 0.3 1 359 264 36 VAL CA C 59.573 0.3 1 360 264 36 VAL CB C 34.259 0.3 1 361 264 36 VAL CG1 C 21.519 0.3 2 362 264 36 VAL CG2 C 20.379 0.3 2 363 264 36 VAL N N 125.568 0.3 1 364 265 37 LYS H H 8.769 0.01 1 365 265 37 LYS HA H 4.292 0.01 1 366 265 37 LYS HB2 H 1.820 0.01 2 367 265 37 LYS HB3 H 1.706 0.01 2 368 265 37 LYS HG2 H 0.842 0.01 2 369 265 37 LYS HD2 H 1.566 0.01 2 370 265 37 LYS HE2 H 2.781 0.01 2 371 265 37 LYS C C 175.028 0.3 1 372 265 37 LYS CA C 54.521 0.3 1 373 265 37 LYS CB C 32.991 0.3 1 374 265 37 LYS CG C 24.390 0.3 1 375 265 37 LYS CD C 28.902 0.3 1 376 265 37 LYS CE C 41.412 0.3 1 377 265 37 LYS N N 127.716 0.3 1 378 266 38 VAL H H 9.110 0.01 1 379 266 38 VAL HA H 4.190 0.01 1 380 266 38 VAL HB H 2.054 0.01 1 381 266 38 VAL HG1 H 1.139 0.01 4 382 266 38 VAL HG2 H 0.891 0.01 4 383 266 38 VAL C C 175.214 0.3 1 384 266 38 VAL CA C 63.485 0.3 1 385 266 38 VAL CB C 30.975 0.3 1 386 266 38 VAL CG1 C 21.600 0.3 2 387 266 38 VAL N N 129.400 0.3 1 388 267 39 THR H H 9.153 0.01 1 389 267 39 THR HA H 4.428 0.01 1 390 267 39 THR HB H 4.222 0.01 1 391 267 39 THR HG2 H 1.060 0.01 1 392 267 39 THR C C 175.506 0.3 1 393 267 39 THR CA C 61.236 0.3 1 394 267 39 THR CB C 68.431 0.3 1 395 267 39 THR CG2 C 21.239 0.3 1 396 267 39 THR N N 116.966 0.3 1 397 268 40 LYS H H 7.641 0.01 1 398 268 40 LYS HA H 4.122 0.01 1 399 268 40 LYS HB2 H 1.718 0.01 2 400 268 40 LYS HB3 H 1.460 0.01 2 401 268 40 LYS HG2 H 1.201 0.01 2 402 268 40 LYS HD2 H 1.598 0.01 2 403 268 40 LYS HE2 H 2.932 0.01 2 404 268 40 LYS C C 173.266 0.3 1 405 268 40 LYS CA C 56.858 0.3 1 406 268 40 LYS CB C 35.622 0.3 1 407 268 40 LYS CG C 24.419 0.3 1 408 268 40 LYS CD C 28.488 0.3 1 409 268 40 LYS CE C 41.446 0.3 1 410 268 40 LYS N N 122.348 0.3 1 411 269 41 ILE H H 8.171 0.01 1 412 269 41 ILE HA H 2.883 0.01 1 413 269 41 ILE HB H 1.068 0.01 1 414 269 41 ILE HG12 H -0.624 0.01 1 415 269 41 ILE HG13 H 0.656 0.01 1 416 269 41 ILE HG2 H 0.088 0.01 1 417 269 41 ILE HD1 H 0.088 0.01 1 418 269 41 ILE C C 174.124 0.3 1 419 269 41 ILE CA C 59.719 0.3 1 420 269 41 ILE CB C 37.969 0.3 1 421 269 41 ILE CG1 C 26.105 0.3 2 422 269 41 ILE CG2 C 15.330 0.3 1 423 269 41 ILE CD1 C 12.170 0.3 1 424 269 41 ILE N N 124.757 0.3 1 425 270 42 ASN H H 6.272 0.01 1 426 270 42 ASN HA H 5.002 0.01 1 427 270 42 ASN HB2 H 2.944 0.01 2 428 270 42 ASN HD21 H 7.821 0.01 2 429 270 42 ASN HD22 H 7.065 0.01 2 430 270 42 ASN CA C 51.406 0.3 1 431 270 42 ASN CB C 41.054 0.3 1 432 270 42 ASN N N 122.208 0.3 1 433 270 42 ASN ND2 N 113.403 0.3 1 434 271 43 VAL HA H 3.985 0.01 1 435 271 43 VAL HB H 2.204 0.01 1 436 271 43 VAL HG1 H 1.008 0.01 4 437 271 43 VAL HG2 H 0.993 0.01 4 438 271 43 VAL C C 176.246 0.3 1 439 271 43 VAL CA C 63.620 0.3 1 440 271 43 VAL CB C 30.887 0.3 1 441 271 43 VAL CG1 C 19.944 0.3 2 442 272 44 SER H H 8.334 0.01 1 443 272 44 SER HA H 4.281 0.01 1 444 272 44 SER HB2 H 3.956 0.01 2 445 272 44 SER C C 175.399 0.3 1 446 272 44 SER CA C 58.234 0.3 1 447 272 44 SER CB C 62.981 0.3 1 448 272 44 SER N N 115.684 0.3 1 449 273 45 GLY H H 7.961 0.01 1 450 273 45 GLY HA2 H 4.418 0.01 2 451 273 45 GLY HA3 H 3.707 0.01 2 452 273 45 GLY C C 172.432 0.3 1 453 273 45 GLY CA C 44.443 0.3 1 454 273 45 GLY N N 108.510 0.3 1 455 274 46 GLN H H 8.004 0.01 1 456 274 46 GLN HA H 4.652 0.01 1 457 274 46 GLN HB2 H 1.927 0.01 2 458 274 46 GLN HB3 H 1.792 0.01 2 459 274 46 GLN HG2 H 2.191 0.01 2 460 274 46 GLN HG3 H 2.056 0.01 2 461 274 46 GLN HE21 H 7.267 0.01 2 462 274 46 GLN HE22 H 6.407 0.01 2 463 274 46 GLN C C 174.755 0.3 1 464 274 46 GLN CA C 53.874 0.3 1 465 274 46 GLN CB C 27.429 0.3 1 466 274 46 GLN CG C 33.198 0.3 1 467 274 46 GLN CD C 179.373 0.3 1 468 274 46 GLN N N 120.776 0.3 1 469 274 46 GLN NE2 N 111.154 0.3 1 470 275 47 TRP H H 8.407 0.01 1 471 275 47 TRP HA H 4.854 0.01 1 472 275 47 TRP HB2 H 3.097 0.01 2 473 275 47 TRP HB3 H 2.052 0.01 2 474 275 47 TRP HD1 H 6.911 0.01 1 475 275 47 TRP HE1 H 9.898 0.01 2 476 275 47 TRP HE3 H 7.503 0.01 3 477 275 47 TRP HZ2 H 7.156 0.01 2 478 275 47 TRP HZ3 H 6.944 0.01 3 479 275 47 TRP HH2 H 7.152 0.01 1 480 275 47 TRP C C 173.576 0.3 1 481 275 47 TRP CA C 53.611 0.3 1 482 275 47 TRP CB C 31.083 0.3 1 483 275 47 TRP CD1 C 121.362 0.3 2 484 275 47 TRP CE3 C 120.900 0.3 3 485 275 47 TRP CZ2 C 115.646 0.3 2 486 275 47 TRP CZ3 C 120.722 0.3 3 487 275 47 TRP CH2 C 125.268 0.3 1 488 275 47 TRP N N 127.463 0.3 1 489 275 47 TRP NE1 N 127.000 0.3 1 490 276 48 GLU H H 8.607 0.01 1 491 276 48 GLU HA H 5.262 0.01 1 492 276 48 GLU HB2 H 1.988 0.01 2 493 276 48 GLU HB3 H 1.731 0.01 2 494 276 48 GLU HG2 H 2.015 0.01 2 495 276 48 GLU C C 176.588 0.3 1 496 276 48 GLU CA C 53.726 0.3 1 497 276 48 GLU CB C 32.457 0.3 1 498 276 48 GLU CG C 35.919 0.3 1 499 276 48 GLU N N 115.689 0.3 1 500 277 49 GLY H H 8.961 0.01 1 501 277 49 GLY HA2 H 5.020 0.01 2 502 277 49 GLY HA3 H 4.265 0.01 2 503 277 49 GLY C C 170.617 0.3 1 504 277 49 GLY CA C 46.204 0.3 1 505 277 49 GLY N N 108.438 0.3 1 506 278 50 GLU H H 9.033 0.01 1 507 278 50 GLU HA H 5.580 0.01 1 508 278 50 GLU HB2 H 1.988 0.01 2 509 278 50 GLU HB3 H 1.878 0.01 2 510 278 50 GLU HG2 H 2.119 0.01 2 511 278 50 GLU C C 175.407 0.3 1 512 278 50 GLU CA C 53.162 0.3 1 513 278 50 GLU CB C 33.188 0.3 1 514 278 50 GLU CG C 35.634 0.3 1 515 278 50 GLU N N 117.972 0.3 1 516 279 51 CYS H H 9.063 0.01 1 517 279 51 CYS HA H 4.696 0.01 1 518 279 51 CYS HB2 H 2.598 0.01 2 519 279 51 CYS C C 174.747 0.3 1 520 279 51 CYS CA C 57.848 0.3 1 521 279 51 CYS CB C 28.774 0.3 1 522 279 51 CYS N N 123.743 0.3 1 523 280 52 ASN H H 9.804 0.01 1 524 280 52 ASN HA H 4.493 0.01 1 525 280 52 ASN HB2 H 3.124 0.01 2 526 280 52 ASN HB3 H 2.814 0.01 2 527 280 52 ASN HD21 H 7.625 0.01 2 528 280 52 ASN HD22 H 7.019 0.01 2 529 280 52 ASN C C 174.774 0.3 1 530 280 52 ASN CA C 53.640 0.3 1 531 280 52 ASN CB C 36.935 0.3 1 532 280 52 ASN CG C 177.750 0.3 1 533 280 52 ASN N N 129.084 0.3 1 534 280 52 ASN ND2 N 113.989 0.3 1 535 281 53 GLY H H 8.879 0.01 1 536 281 53 GLY HA2 H 4.161 0.01 2 537 281 53 GLY HA3 H 3.645 0.01 2 538 281 53 GLY C C 173.571 0.3 1 539 281 53 GLY CA C 44.774 0.3 1 540 281 53 GLY N N 103.541 0.3 1 541 282 54 LYS H H 7.756 0.01 1 542 282 54 LYS HA H 4.642 0.01 1 543 282 54 LYS HB2 H 1.822 0.01 2 544 282 54 LYS HG2 H 1.446 0.01 2 545 282 54 LYS HD2 H 1.823 0.01 2 546 282 54 LYS HD3 H 1.721 0.01 2 547 282 54 LYS HE2 H 3.047 0.01 2 548 282 54 LYS C C 174.363 0.3 1 549 282 54 LYS CA C 53.817 0.3 1 550 282 54 LYS CB C 33.759 0.3 1 551 282 54 LYS CG C 24.194 0.3 1 552 282 54 LYS CD C 28.112 0.3 1 553 282 54 LYS CE C 41.627 0.3 1 554 282 54 LYS N N 120.605 0.3 1 555 283 55 ARG H H 8.477 0.01 1 556 283 55 ARG HA H 5.507 0.01 1 557 283 55 ARG HB2 H 1.831 0.01 2 558 283 55 ARG HB3 H 1.751 0.01 2 559 283 55 ARG HG2 H 1.564 0.01 2 560 283 55 ARG HD2 H 3.169 0.01 2 561 283 55 ARG C C 175.974 0.3 1 562 283 55 ARG CA C 53.598 0.3 1 563 283 55 ARG CB C 32.701 0.3 1 564 283 55 ARG CG C 26.546 0.3 1 565 283 55 ARG CD C 42.848 0.3 1 566 283 55 ARG N N 119.375 0.3 1 567 284 56 GLY H H 8.588 0.01 1 568 284 56 GLY HA2 H 4.393 0.01 2 569 284 56 GLY HA3 H 4.212 0.01 2 570 284 56 GLY C C 171.243 0.3 1 571 284 56 GLY CA C 45.410 0.3 1 572 284 56 GLY N N 109.473 0.3 1 573 285 57 HIS H H 8.296 0.01 1 574 285 57 HIS HA H 6.073 0.01 1 575 285 57 HIS HB2 H 3.002 0.01 2 576 285 57 HIS HD2 H 6.940 0.01 2 577 285 57 HIS HE1 H 7.696 0.01 3 578 285 57 HIS C C 176.291 0.3 1 579 285 57 HIS CA C 53.295 0.3 1 580 285 57 HIS CB C 32.888 0.3 1 581 285 57 HIS CD2 C 120.514 0.3 1 582 285 57 HIS CE1 C 138.690 0.3 1 583 285 57 HIS N N 115.706 0.3 1 584 286 58 PHE H H 9.028 0.01 1 585 286 58 PHE HA H 5.116 0.01 1 586 286 58 PHE HB2 H 3.005 0.01 2 587 286 58 PHE HB3 H 2.680 0.01 2 588 286 58 PHE HD1 H 6.906 0.01 2 589 286 58 PHE HE1 H 6.950 0.01 3 590 286 58 PHE HZ H 7.275 0.01 1 591 286 58 PHE CA C 54.889 0.3 1 592 286 58 PHE CB C 38.436 0.3 1 593 286 58 PHE CD1 C 133.619 0.3 2 594 286 58 PHE CE1 C 130.046 0.3 2 595 286 58 PHE CZ C 128.812 0.3 1 596 286 58 PHE N N 118.414 0.3 1 597 287 59 PRO HA H 4.893 0.01 1 598 287 59 PRO HB2 H 2.220 0.01 2 599 287 59 PRO HB3 H 2.014 0.01 2 600 287 59 PRO HG2 H 1.578 0.01 2 601 287 59 PRO HD2 H 3.682 0.01 2 602 287 59 PRO HD3 H 3.243 0.01 2 603 287 59 PRO C C 179.368 0.3 1 604 287 59 PRO CA C 60.230 0.3 1 605 287 59 PRO CB C 30.869 0.3 1 606 287 59 PRO CG C 26.250 0.3 1 607 287 59 PRO CD C 49.702 0.3 1 608 288 60 PHE H H 8.368 0.01 1 609 288 60 PHE HA H 3.488 0.01 1 610 288 60 PHE HB2 H 1.281 0.01 2 611 288 60 PHE HD1 H 6.929 0.01 2 612 288 60 PHE HE1 H 7.294 0.01 2 613 288 60 PHE C C 174.661 0.3 1 614 288 60 PHE CA C 58.551 0.3 1 615 288 60 PHE CB C 35.161 0.3 1 616 288 60 PHE CD1 C 132.159 0.3 2 617 288 60 PHE CE1 C 130.173 0.3 2 618 288 60 PHE N N 124.101 0.3 1 619 289 61 THR H H 6.625 0.01 1 620 289 61 THR HA H 3.563 0.01 1 621 289 61 THR HB H 4.145 0.01 1 622 289 61 THR HG2 H 0.796 0.01 1 623 289 61 THR C C 175.884 0.3 1 624 289 61 THR CA C 61.768 0.3 1 625 289 61 THR CB C 68.727 0.3 1 626 289 61 THR CG2 C 21.362 0.3 1 627 289 61 THR N N 106.933 0.3 1 628 290 62 HIS H H 7.729 0.01 1 629 290 62 HIS HA H 4.218 0.01 1 630 290 62 HIS HB2 H 3.746 0.01 2 631 290 62 HIS HB3 H 2.823 0.01 2 632 290 62 HIS HD2 H 6.925 0.01 3 633 290 62 HIS HE1 H 7.578 0.01 3 634 290 62 HIS C C 174.863 0.3 1 635 290 62 HIS CA C 56.816 0.3 1 636 290 62 HIS CB C 29.041 0.3 1 637 290 62 HIS CD2 C 120.490 0.3 1 638 290 62 HIS CE1 C 138.699 0.3 1 639 290 62 HIS N N 118.625 0.3 1 640 291 63 VAL H H 7.571 0.01 1 641 291 63 VAL HA H 5.338 0.01 1 642 291 63 VAL HB H 1.885 0.01 1 643 291 63 VAL HG1 H 0.833 0.01 4 644 291 63 VAL HG2 H 0.534 0.01 4 645 291 63 VAL C C 172.706 0.3 1 646 291 63 VAL CA C 57.612 0.3 1 647 291 63 VAL CB C 35.002 0.3 1 648 291 63 VAL CG1 C 20.496 0.3 2 649 291 63 VAL CG2 C 17.814 0.3 2 650 291 63 VAL N N 110.189 0.3 1 651 292 64 ARG H H 8.929 0.01 1 652 292 64 ARG HA H 4.797 0.01 1 653 292 64 ARG HB2 H 1.688 0.01 2 654 292 64 ARG HG2 H 1.584 0.01 2 655 292 64 ARG HD2 H 3.201 0.01 2 656 292 64 ARG C C 175.751 0.3 1 657 292 64 ARG CA C 53.294 0.3 1 658 292 64 ARG CB C 32.556 0.3 1 659 292 64 ARG CG C 26.373 0.3 1 660 292 64 ARG CD C 42.693 0.3 1 661 292 64 ARG N N 119.117 0.3 1 662 293 65 LEU H H 9.143 0.01 1 663 293 65 LEU HA H 4.388 0.01 1 664 293 65 LEU HB2 H 1.893 0.01 2 665 293 65 LEU HB3 H 1.685 0.01 2 666 293 65 LEU HG H 2.054 0.01 1 667 293 65 LEU HD1 H 1.174 0.01 4 668 293 65 LEU HD2 H 1.092 0.01 4 669 293 65 LEU C C 177.034 0.3 1 670 293 65 LEU CA C 55.504 0.3 1 671 293 65 LEU CB C 41.276 0.3 1 672 293 65 LEU CG C 26.962 0.3 1 673 293 65 LEU CD1 C 24.989 0.3 2 674 293 65 LEU CD2 C 23.183 0.3 2 675 293 65 LEU N N 126.376 0.3 1 676 294 66 LEU H H 8.491 0.01 1 677 294 66 LEU HA H 4.463 0.01 1 678 294 66 LEU HB2 H 1.697 0.01 2 679 294 66 LEU HB3 H 1.530 0.01 2 680 294 66 LEU HG H 1.632 0.01 1 681 294 66 LEU HD1 H 0.810 0.01 4 682 294 66 LEU C C 177.017 0.3 1 683 294 66 LEU CA C 54.097 0.3 1 684 294 66 LEU CB C 41.167 0.3 1 685 294 66 LEU CG C 27.048 0.3 1 686 294 66 LEU CD1 C 25.035 0.3 2 687 294 66 LEU CD2 C 22.399 0.3 2 688 294 66 LEU N N 122.361 0.3 1 689 295 67 ASP H H 8.624 0.01 1 690 295 67 ASP HA H 4.651 0.01 1 691 295 67 ASP HB2 H 2.799 0.01 2 692 295 67 ASP HB3 H 2.657 0.01 2 693 295 67 ASP C C 176.371 0.3 1 694 295 67 ASP CA C 53.503 0.3 1 695 295 67 ASP CB C 40.714 0.3 1 696 295 67 ASP N N 120.856 0.3 1 697 296 68 GLN H H 8.343 0.01 1 698 296 68 GLN HA H 4.309 0.01 1 699 296 68 GLN HB2 H 2.155 0.01 2 700 296 68 GLN HB3 H 2.008 0.01 2 701 296 68 GLN HG2 H 2.367 0.01 2 702 296 68 GLN HE21 H 7.546 0.01 2 703 296 68 GLN HE22 H 6.843 0.01 2 704 296 68 GLN C C 175.756 0.3 1 705 296 68 GLN CA C 54.973 0.3 1 706 296 68 GLN CB C 28.832 0.3 1 707 296 68 GLN CG C 33.480 0.3 1 708 296 68 GLN CD C 180.190 0.3 1 709 296 68 GLN N N 119.972 0.3 1 710 296 68 GLN NE2 N 112.061 0.3 1 711 297 69 GLN H H 8.433 0.01 1 712 297 69 GLN HA H 4.282 0.01 1 713 297 69 GLN HB2 H 2.111 0.01 2 714 297 69 GLN HB3 H 1.996 0.01 2 715 297 69 GLN HG2 H 2.335 0.01 2 716 297 69 GLN HE21 H 7.546 0.01 2 717 297 69 GLN HE22 H 6.805 0.01 2 718 297 69 GLN C C 175.187 0.3 1 719 297 69 GLN CA C 55.295 0.3 1 720 297 69 GLN CB C 28.685 0.3 1 721 297 69 GLN CG C 33.456 0.3 1 722 297 69 GLN N N 119.498 0.3 1 723 297 69 GLN NE2 N 112.058 0.3 1 724 298 70 ASN H H 8.294 0.01 1 725 298 70 ASN HA H 4.924 0.01 1 726 298 70 ASN HB2 H 2.839 0.01 2 727 298 70 ASN HB3 H 2.641 0.01 2 728 298 70 ASN HD21 H 7.669 0.01 2 729 298 70 ASN HD22 H 6.947 0.01 2 730 298 70 ASN CA C 52.912 0.3 1 731 298 70 ASN CB C 38.410 0.3 1 732 298 70 ASN CG C 176.920 0.3 1 733 298 70 ASN N N 119.341 0.3 1 734 298 70 ASN ND2 N 112.643 0.3 1 735 299 71 PRO HA H 4.367 0.01 1 736 299 71 PRO HB2 H 2.215 0.01 2 737 299 71 PRO HB3 H 1.934 0.01 2 738 299 71 PRO HG2 H 1.935 0.01 2 739 299 71 PRO HD2 H 3.728 0.01 2 740 299 71 PRO C C 176.423 0.3 1 741 299 71 PRO CA C 63.064 0.3 1 742 299 71 PRO CB C 31.360 0.3 1 743 299 71 PRO CG C 26.425 0.3 1 744 299 71 PRO CD C 50.064 0.3 1 745 300 72 ASP H H 8.116 0.01 1 746 300 72 ASP HA H 4.545 0.01 1 747 300 72 ASP HB2 H 2.714 0.01 2 748 300 72 ASP HB3 H 2.547 0.01 2 749 300 72 ASP C C 175.949 0.3 1 750 300 72 ASP CA C 53.786 0.3 1 751 300 72 ASP CB C 40.269 0.3 1 752 300 72 ASP N N 118.080 0.3 1 753 301 73 GLU H H 7.813 0.01 1 754 301 73 GLU HA H 4.170 0.01 1 755 301 73 GLU HB2 H 1.919 0.01 2 756 301 73 GLU HB3 H 1.846 0.01 2 757 301 73 GLU HG2 H 2.110 0.01 2 758 301 73 GLU C C 175.178 0.3 1 759 301 73 GLU CA C 55.573 0.3 1 760 301 73 GLU CB C 29.919 0.3 1 761 301 73 GLU CG C 35.663 0.3 1 762 301 73 GLU N N 119.786 0.3 1 763 302 74 ASP H H 8.168 0.01 1 764 302 74 ASP HA H 4.544 0.01 1 765 302 74 ASP HB2 H 2.608 0.01 2 766 302 74 ASP HB3 H 2.492 0.01 2 767 302 74 ASP C C 175.527 0.3 1 768 302 74 ASP CA C 53.292 0.3 1 769 302 74 ASP CB C 40.640 0.3 1 770 302 74 ASP N N 120.952 0.3 1 771 303 75 PHE H H 8.158 0.01 1 772 303 75 PHE HA H 4.608 0.01 1 773 303 75 PHE HB2 H 3.173 0.01 2 774 303 75 PHE HB3 H 2.892 0.01 2 775 303 75 PHE HD1 H 7.178 0.01 2 776 303 75 PHE HE1 H 7.274 0.01 2 777 303 75 PHE C C 174.690 0.3 1 778 303 75 PHE CA C 56.784 0.3 1 779 303 75 PHE CB C 38.582 0.3 1 780 303 75 PHE CD1 C 132.027 0.3 2 781 303 75 PHE CE1 C 131.444 0.3 2 782 303 75 PHE N N 121.280 0.3 1 783 304 76 SER H H 7.843 0.01 1 784 304 76 SER CA C 59.766 0.3 1 785 304 76 SER CB C 64.272 0.3 1 786 304 76 SER N N 122.226 0.3 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 30 '30,30' '82,82,82' '125,125,125,126,126,126' '137,137,137' '274,274,274' '294,294,294,295,295,295' '316,316,316' '345,345,345,346,346,346' '357,357,357' '381,381,381,382,382,382' '436,436,436,437,437,437' '643,643,643,644,644,644' '667,667,667,668,668,668' '681,681,681' stop_ save_