data_6031 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N resonance assignments of human Notch-1 calcium binding EGF domains 11-13 ; _BMRB_accession_number 6031 _BMRB_flat_file_name bmr6031.str _Entry_type original _Submission_date 2003-12-03 _Accession_date 2003-12-03 _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 Muranyi Andreas . . 2 Hambleton Sophie . . 3 Knott Vroni . . 4 McMichael Andrew . . 5 Handford Penny . . 6 Downing 'A. Kristina' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 575 "13C chemical shifts" 382 "15N chemical shifts" 118 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-07-06 original BMRB . stop_ _Original_release_date 2003-12-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 13C, and 15N resonance assignments of human Notch-1 calcium binding EGF domains 11-13 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15213460 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Muranyi Andreas . . 2 Hambleton Sophie . . 3 Knott Vroni . . 4 McMichael Andrew . . 5 Handford Penny A. . 6 Downing A. Kristina . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 29 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 443 _Page_last 444 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_hNotch-1_cbEGF11-13 _Saveframe_category molecular_system _Mol_system_name 'hNotch-1 cbEGF11-13' _Abbreviation_common 'hNotch-1 cbEGF11-13' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hN11-13 $hNotch-1 'Calcium ion' $CA 'Calcium ion' $CA 'Calcium ion' $CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hNotch-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'human Notch-1' _Abbreviation_common hNotch-1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 118 _Mol_residue_sequence ; SAQDVDECSLGANPCEHAGK CINTLGSFECQCLQGYTGPR CEIDVNECVSNPCQNDATCL DQIGEFQCICMPGYEGVHCE VNTDECASSPCLHNGRCLDK INEFQCECPTGFTGHLCQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 409 SER 2 410 ALA 3 411 GLN 4 412 ASP 5 413 VAL 6 414 ASP 7 415 GLU 8 416 CYS 9 417 SER 10 418 LEU 11 419 GLY 12 420 ALA 13 421 ASN 14 422 PRO 15 423 CYS 16 424 GLU 17 425 HIS 18 426 ALA 19 427 GLY 20 428 LYS 21 429 CYS 22 430 ILE 23 431 ASN 24 432 THR 25 433 LEU 26 434 GLY 27 435 SER 28 436 PHE 29 437 GLU 30 438 CYS 31 439 GLN 32 440 CYS 33 441 LEU 34 442 GLN 35 443 GLY 36 444 TYR 37 445 THR 38 446 GLY 39 447 PRO 40 448 ARG 41 449 CYS 42 450 GLU 43 451 ILE 44 452 ASP 45 453 VAL 46 454 ASN 47 455 GLU 48 456 CYS 49 457 VAL 50 458 SER 51 459 ASN 52 460 PRO 53 461 CYS 54 462 GLN 55 463 ASN 56 464 ASP 57 465 ALA 58 466 THR 59 467 CYS 60 468 LEU 61 469 ASP 62 470 GLN 63 471 ILE 64 472 GLY 65 473 GLU 66 474 PHE 67 475 GLN 68 476 CYS 69 477 ILE 70 478 CYS 71 479 MET 72 480 PRO 73 481 GLY 74 482 TYR 75 483 GLU 76 484 GLY 77 485 VAL 78 486 HIS 79 487 CYS 80 488 GLU 81 489 VAL 82 490 ASN 83 491 THR 84 492 ASP 85 493 GLU 86 494 CYS 87 495 ALA 88 496 SER 89 497 SER 90 498 PRO 91 499 CYS 92 500 LEU 93 501 HIS 94 502 ASN 95 503 GLY 96 504 ARG 97 505 CYS 98 506 LEU 99 507 ASP 100 508 LYS 101 509 ILE 102 510 ASN 103 511 GLU 104 512 PHE 105 513 GLN 106 514 CYS 107 515 GLU 108 516 CYS 109 517 PRO 110 518 THR 111 519 GLY 112 520 PHE 113 521 THR 114 522 GLY 115 523 HIS 116 524 LEU 117 525 CYS 118 526 GLN stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1TOZ 'Nmr Structure Of The Human Notch-1 Ligand Binding Region' 98.31 116 100.00 100.00 3.32e-60 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 11:33:06 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hNotch-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_name $hNotch-1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_sample _Saveframe_category sample _Sample_type solution _Details '15mM CaCl2, 0.02% NaN3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hNotch-1 1.0 mM [U-15N] CaCl2 15 mM . NaN3 0.02 % . stop_ save_ save_13C_15N_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hNotch-1 0.5 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name FELIX _Version 2.3 loop_ _Task Processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0 loop_ _Task Analysis stop_ _Details . save_ save_CCPN_format_converter _Saveframe_category software _Name formatconverter _Version '1.0 b2' loop_ _Task 'Format conversion to NMRStar' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer GE _Model Omega _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer GE _Model Omega _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_TOCSY-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _Sample_label . save_ save_1H-15N_NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _Sample_label . save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(C0)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(C0)CA _Sample_label . save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.09 0.002 M pH 6.1 0.1 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 external direct . . . 0.251449530 HDO H 1 H ppm 4.765 internal indirect cylindrical internal parallel . DSS N 15 'methyl protons' ppm 0.00 external direct . . . 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N TOCSY-HSQC' '1H-15N NOESY-HSQC' HNCA HN(C0)CA HNCACB CBCA(CO)NH HNCO HCCH-TOCSY '1H-13C NOESY' stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name hN11-13 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 SER C C 170.539 0.3 1 2 . 2 ALA N N 124.206 0.3 1 3 . 2 ALA CA C 52.618 0.3 1 4 . 2 ALA C C 177.138 0.3 1 5 . 2 ALA CB C 19.252 0.3 1 6 . 2 ALA HA H 4.351 0.03 1 7 . 2 ALA H H 8.670 0.03 1 8 . 2 ALA HB H 1.380 0.03 1 9 . 3 GLN N N 119.210 0.3 1 10 . 3 GLN CA C 55.746 0.3 1 11 . 3 GLN C C 175.403 0.3 1 12 . 3 GLN CB C 29.496 0.3 1 13 . 3 GLN CG C 33.737 0.3 1 14 . 3 GLN NE2 N 111.985 0.3 1 15 . 3 GLN HA H 4.261 0.03 1 16 . 3 GLN HB2 H 2.026 0.03 2 17 . 3 GLN HB3 H 1.939 0.03 2 18 . 3 GLN HG2 H 2.341 0.03 1 19 . 3 GLN HG3 H 2.341 0.03 1 20 . 3 GLN HE21 H 6.822 0.03 1 21 . 3 GLN HE22 H 7.497 0.03 1 22 . 3 GLN H H 8.349 0.03 1 23 . 4 ASP N N 121.153 0.3 1 24 . 4 ASP CA C 54.746 0.3 1 25 . 4 ASP C C 175.243 0.3 1 26 . 4 ASP CB C 43.715 0.3 1 27 . 4 ASP HA H 4.649 0.03 1 28 . 4 ASP HB2 H 2.675 0.03 2 29 . 4 ASP HB3 H 2.375 0.03 2 30 . 4 ASP H H 8.335 0.03 1 31 . 5 VAL N N 122.818 0.3 1 32 . 5 VAL CA C 61.707 0.3 1 33 . 5 VAL C C 173.690 0.3 1 34 . 5 VAL CB C 33.854 0.3 1 35 . 5 VAL CG1 C 20.928 0.3 2 36 . 5 VAL CG2 C 20.993 0.3 2 37 . 5 VAL HA H 3.951 0.03 1 38 . 5 VAL HB H 1.874 0.03 1 39 . 5 VAL H H 7.914 0.03 1 40 . 5 VAL HG1 H 0.770 0.03 2 41 . 5 VAL HG2 H 0.891 0.03 2 42 . 6 ASP N N 125.316 0.3 1 43 . 6 ASP CA C 51.167 0.3 1 44 . 6 ASP C C 176.555 0.3 1 45 . 6 ASP CB C 39.110 0.3 1 46 . 6 ASP HA H 4.918 0.03 1 47 . 6 ASP HB2 H 2.847 0.03 2 48 . 6 ASP HB3 H 2.417 0.03 2 49 . 6 ASP H H 8.766 0.03 1 50 . 7 GLU N N 125.316 0.3 1 51 . 7 GLU CA C 60.807 0.3 1 52 . 7 GLU C C 176.972 0.3 1 53 . 7 GLU CB C 28.510 0.3 1 54 . 7 GLU CG C 37.956 0.3 1 55 . 7 GLU HA H 3.598 0.03 1 56 . 7 GLU HB2 H 1.551 0.03 2 57 . 7 GLU HB3 H 1.303 0.03 2 58 . 7 GLU HG2 H 2.615 0.03 2 59 . 7 GLU HG3 H 2.076 0.03 2 60 . 7 GLU H H 9.672 0.03 1 61 . 8 CYS N N 113.103 0.3 1 62 . 8 CYS CA C 53.381 0.3 1 63 . 8 CYS C C 176.180 0.3 1 64 . 8 CYS CB C 35.843 0.3 1 65 . 8 CYS HA H 4.313 0.03 1 66 . 8 CYS HB2 H 3.231 0.03 1 67 . 8 CYS HB3 H 3.231 0.03 1 68 . 8 CYS H H 8.074 0.03 1 69 . 9 SER N N 113.936 0.3 1 70 . 9 SER CA C 57.855 0.3 1 71 . 9 SER C C 174.215 0.3 1 72 . 9 SER CB C 64.294 0.3 1 73 . 9 SER HA H 4.634 0.03 1 74 . 9 SER HB2 H 3.821 0.03 2 75 . 9 SER HB3 H 3.714 0.03 2 76 . 9 SER H H 7.426 0.03 1 77 . 10 LEU N N 121.708 0.3 1 78 . 10 LEU CA C 55.540 0.3 1 79 . 10 LEU C C 177.109 0.3 1 80 . 10 LEU CB C 42.316 0.3 1 81 . 10 LEU CG C 26.288 0.3 1 82 . 10 LEU CD1 C 22.757 0.3 2 83 . 10 LEU CD2 C 25.226 0.3 2 84 . 10 LEU HA H 4.237 0.03 1 85 . 10 LEU HB2 H 1.544 0.03 1 86 . 10 LEU HB3 H 1.544 0.03 1 87 . 10 LEU HG H 1.608 0.03 1 88 . 10 LEU H H 7.362 0.03 1 89 . 10 LEU HD1 H 0.752 0.03 1 90 . 10 LEU HD2 H 0.752 0.03 1 91 . 11 GLY N N 108.107 0.3 1 92 . 11 GLY CA C 45.747 0.3 1 93 . 11 GLY C C 172.937 0.3 1 94 . 11 GLY HA2 H 3.911 0.03 2 95 . 11 GLY HA3 H 3.672 0.03 2 96 . 11 GLY H H 8.097 0.03 1 97 . 12 ALA N N 125.316 0.3 1 98 . 12 ALA CA C 51.687 0.3 1 99 . 12 ALA C C 176.818 0.3 1 100 . 12 ALA CB C 19.274 0.3 1 101 . 12 ALA HA H 4.232 0.03 1 102 . 12 ALA H H 7.948 0.03 1 103 . 12 ALA HB H 1.198 0.03 1 104 . 13 ASN N N 122.263 0.3 1 105 . 13 ASN CA C 50.960 0.3 1 106 . 13 ASN CB C 39.010 0.3 1 107 . 13 ASN ND2 N 107.771 0.3 1 108 . 13 ASN HA H 4.606 0.03 1 109 . 13 ASN HB2 H 2.819 0.03 1 110 . 13 ASN HB3 H 2.819 0.03 1 111 . 13 ASN HD22 H 7.138 0.03 1 112 . 13 ASN HD21 H 7.009 0.03 1 113 . 13 ASN H H 8.436 0.03 1 114 . 14 PRO CA C 63.396 0.3 1 115 . 14 PRO C C 176.316 0.3 1 116 . 14 PRO CB C 31.944 0.3 1 117 . 14 PRO CG C 26.923 0.3 1 118 . 14 PRO CD C 50.567 0.3 1 119 . 14 PRO HA H 4.307 0.03 1 120 . 14 PRO HB2 H 1.815 0.03 2 121 . 14 PRO HB3 H 1.653 0.03 2 122 . 14 PRO HG2 H 1.337 0.03 2 123 . 14 PRO HG3 H 0.952 0.03 2 124 . 14 PRO HD2 H 3.908 0.03 2 125 . 14 PRO HD3 H 3.625 0.03 2 126 . 15 CYS N N 118.655 0.3 1 127 . 15 CYS CA C 53.301 0.3 1 128 . 15 CYS C C 173.433 0.3 1 129 . 15 CYS CB C 39.121 0.3 1 130 . 15 CYS HA H 4.379 0.03 1 131 . 15 CYS HB2 H 2.777 0.03 2 132 . 15 CYS HB3 H 2.260 0.03 2 133 . 15 CYS H H 8.000 0.03 1 134 . 16 GLU N N 121.153 0.3 1 135 . 16 GLU CA C 55.795 0.3 1 136 . 16 GLU C C 175.996 0.3 1 137 . 16 GLU CB C 30.344 0.3 1 138 . 16 GLU CG C 36.044 0.3 1 139 . 16 GLU HA H 3.957 0.03 1 140 . 16 GLU HB2 H 1.572 0.03 2 141 . 16 GLU HB3 H 1.369 0.03 2 142 . 16 GLU HG2 H 2.225 0.03 2 143 . 16 GLU HG3 H 2.069 0.03 2 144 . 16 GLU H H 8.471 0.03 1 145 . 17 HIS N N 113.381 0.3 1 146 . 17 HIS CA C 57.276 0.3 1 147 . 17 HIS C C 175.027 0.3 1 148 . 17 HIS CB C 25.510 0.3 1 149 . 17 HIS CG C 130.364 0.3 1 150 . 17 HIS CD2 C 120.148 0.3 1 151 . 17 HIS HA H 3.906 0.03 1 152 . 17 HIS HB2 H 2.208 0.03 1 153 . 17 HIS HB3 H 2.208 0.03 1 154 . 17 HIS HD2 H 7.289 0.03 1 155 . 17 HIS HE1 H 6.877 0.03 1 156 . 17 HIS H H 8.748 0.03 1 157 . 18 ALA N N 116.712 0.3 1 158 . 18 ALA CA C 52.898 0.3 1 159 . 18 ALA C C 176.351 0.3 1 160 . 18 ALA CB C 16.766 0.3 1 161 . 18 ALA HA H 3.759 0.03 1 162 . 18 ALA H H 8.734 0.03 1 163 . 18 ALA HB H 1.402 0.03 1 164 . 19 GLY N N 102.556 0.3 1 165 . 19 GLY CA C 45.774 0.3 1 166 . 19 GLY C C 171.259 0.3 1 167 . 19 GLY HA2 H 4.084 0.03 2 168 . 19 GLY HA3 H 3.255 0.03 2 169 . 19 GLY H H 7.140 0.03 1 170 . 20 LYS N N 121.153 0.3 1 171 . 20 LYS CA C 55.305 0.3 1 172 . 20 LYS C C 174.272 0.3 1 173 . 20 LYS CB C 33.954 0.3 1 174 . 20 LYS CG C 24.853 0.3 1 175 . 20 LYS CD C 29.262 0.3 1 176 . 20 LYS CE C 42.189 0.3 1 177 . 20 LYS HA H 4.388 0.03 1 178 . 20 LYS HB2 H 1.864 0.03 1 179 . 20 LYS HB3 H 1.864 0.03 1 180 . 20 LYS HG2 H 1.429 0.03 2 181 . 20 LYS HG3 H 1.297 0.03 2 182 . 20 LYS HD2 H 1.695 0.03 1 183 . 20 LYS HD3 H 1.695 0.03 1 184 . 20 LYS HE2 H 2.956 0.03 1 185 . 20 LYS HE3 H 2.956 0.03 1 186 . 20 LYS H H 8.299 0.03 1 187 . 21 CYS N N 127.814 0.3 1 188 . 21 CYS CA C 57.868 0.3 1 189 . 21 CYS C C 174.032 0.3 1 190 . 21 CYS CB C 35.468 0.3 1 191 . 21 CYS HA H 5.049 0.03 1 192 . 21 CYS HB2 H 3.055 0.03 2 193 . 21 CYS HB3 H 2.926 0.03 2 194 . 21 CYS H H 8.762 0.03 1 195 . 22 ILE N N 131.700 0.3 1 196 . 22 ILE CA C 59.879 0.3 1 197 . 22 ILE C C 174.699 0.3 1 198 . 22 ILE CB C 39.934 0.3 1 199 . 22 ILE CG1 C 26.854 0.3 1 200 . 22 ILE CG2 C 17.161 0.3 1 201 . 22 ILE CD1 C 12.574 0.3 1 202 . 22 ILE HA H 4.292 0.03 1 203 . 22 ILE HB H 1.865 0.03 1 204 . 22 ILE HG12 H 1.432 0.03 2 205 . 22 ILE HG13 H 1.195 0.03 2 206 . 22 ILE H H 9.646 0.03 1 207 . 22 ILE HD1 H 0.753 0.03 1 208 . 22 ILE HG2 H 0.834 0.03 1 209 . 23 ASN N N 126.426 0.3 1 210 . 23 ASN CA C 54.513 0.3 1 211 . 23 ASN C C 175.158 0.3 1 212 . 23 ASN CB C 38.889 0.3 1 213 . 23 ASN ND2 N 111.622 0.3 1 214 . 23 ASN HA H 4.873 0.03 1 215 . 23 ASN HB2 H 3.069 0.03 2 216 . 23 ASN HB3 H 2.649 0.03 2 217 . 23 ASN HD22 H 7.635 0.03 1 218 . 23 ASN HD21 H 6.149 0.03 1 219 . 23 ASN H H 9.065 0.03 1 220 . 24 THR N N 116.989 0.3 1 221 . 24 THR CA C 59.378 0.3 1 222 . 24 THR C C 173.962 0.3 1 223 . 24 THR CB C 71.231 0.3 1 224 . 24 THR CG2 C 21.866 0.3 1 225 . 24 THR HA H 4.668 0.03 1 226 . 24 THR HB H 4.252 0.03 1 227 . 24 THR H H 7.977 0.03 1 228 . 24 THR HG2 H 1.001 0.03 1 229 . 25 LEU N N 123.373 0.3 1 230 . 25 LEU CA C 56.506 0.3 1 231 . 25 LEU C C 177.144 0.3 1 232 . 25 LEU CB C 40.185 0.3 1 233 . 25 LEU CG C 26.963 0.3 1 234 . 25 LEU CD1 C 24.443 0.3 2 235 . 25 LEU CD2 C 24.635 0.3 2 236 . 25 LEU HA H 4.160 0.03 1 237 . 25 LEU HB2 H 1.604 0.03 1 238 . 25 LEU HB3 H 1.604 0.03 1 239 . 25 LEU HG H 1.539 0.03 1 240 . 25 LEU H H 8.662 0.03 1 241 . 25 LEU HD1 H 0.865 0.03 1 242 . 25 LEU HD2 H 0.865 0.03 1 243 . 26 GLY N N 115.879 0.3 1 244 . 26 GLY CA C 45.940 0.3 1 245 . 26 GLY C C 174.352 0.3 1 246 . 26 GLY HA2 H 4.190 0.03 2 247 . 26 GLY HA3 H 3.814 0.03 2 248 . 26 GLY H H 9.134 0.03 1 249 . 27 SER N N 112.826 0.3 1 250 . 27 SER CA C 56.219 0.3 1 251 . 27 SER C C 173.124 0.3 1 252 . 27 SER CB C 62.584 0.3 1 253 . 27 SER HA H 4.494 0.03 1 254 . 27 SER HB2 H 3.839 0.03 2 255 . 27 SER HB3 H 3.497 0.03 2 256 . 27 SER H H 6.930 0.03 1 257 . 28 PHE N N 118.377 0.3 1 258 . 28 PHE CA C 56.972 0.3 1 259 . 28 PHE C C 172.471 0.3 1 260 . 28 PHE CB C 40.113 0.3 1 261 . 28 PHE HA H 5.189 0.03 1 262 . 28 PHE HB2 H 3.513 0.03 2 263 . 28 PHE HB3 H 3.096 0.03 2 264 . 28 PHE H H 8.884 0.03 1 265 . 28 PHE HD1 H 6.884 0.03 1 266 . 28 PHE CD1 C 131.850 0.3 1 267 . 28 PHE HE1 H 7.087 0.03 1 268 . 28 PHE CE1 C 130.412 0.3 1 269 . 29 GLU N N 119.487 0.3 1 270 . 29 GLU C C 174.292 0.3 1 271 . 29 GLU CB C 28.943 0.3 1 272 . 29 GLU CG C 33.700 0.3 1 273 . 29 GLU HA H 4.631 0.03 1 274 . 29 GLU HB2 H 1.995 0.03 2 275 . 29 GLU HB3 H 1.846 0.03 2 276 . 29 GLU HG2 H 2.111 0.03 1 277 . 29 GLU HG3 H 2.111 0.03 1 278 . 29 GLU H H 9.741 0.03 1 279 . 30 CYS N N 116.712 0.3 1 280 . 30 CYS CA C 53.516 0.3 1 281 . 30 CYS C C 174.233 0.3 1 282 . 30 CYS CB C 44.543 0.3 1 283 . 30 CYS HA H 5.601 0.03 1 284 . 30 CYS HB2 H 2.819 0.03 2 285 . 30 CYS HB3 H 2.645 0.03 2 286 . 30 CYS H H 8.764 0.03 1 287 . 31 GLN N N 124.761 0.3 1 288 . 31 GLN CA C 54.715 0.3 1 289 . 31 GLN C C 175.898 0.3 1 290 . 31 GLN CB C 33.390 0.3 1 291 . 31 GLN CG C 33.664 0.3 1 292 . 31 GLN NE2 N 110.991 0.3 1 293 . 31 GLN HA H 4.690 0.03 1 294 . 31 GLN HB2 H 2.026 0.03 2 295 . 31 GLN HB3 H 1.872 0.03 2 296 . 31 GLN HG2 H 2.287 0.03 2 297 . 31 GLN HG3 H 2.106 0.03 2 298 . 31 GLN HE21 H 6.782 0.03 1 299 . 31 GLN HE22 H 7.566 0.03 1 300 . 31 GLN H H 9.555 0.03 1 301 . 32 CYS N N 124.761 0.3 1 302 . 32 CYS CA C 54.932 0.3 1 303 . 32 CYS C C 175.553 0.3 1 304 . 32 CYS CB C 37.862 0.3 1 305 . 32 CYS HA H 4.728 0.03 1 306 . 32 CYS HB2 H 3.255 0.03 2 307 . 32 CYS HB3 H 2.702 0.03 2 308 . 32 CYS H H 8.919 0.03 1 309 . 33 LEU N N 122.540 0.3 1 310 . 33 LEU CA C 54.991 0.3 1 311 . 33 LEU C C 176.185 0.3 1 312 . 33 LEU CB C 42.480 0.3 1 313 . 33 LEU CG C 27.711 0.3 1 314 . 33 LEU CD1 C 22.757 0.3 2 315 . 33 LEU CD2 C 25.807 0.3 2 316 . 33 LEU HA H 4.368 0.03 1 317 . 33 LEU HB2 H 1.768 0.03 1 318 . 33 LEU HB3 H 1.768 0.03 1 319 . 33 LEU HG H 1.752 0.03 1 320 . 33 LEU H H 8.665 0.03 1 321 . 33 LEU HD1 H 0.994 0.03 1 322 . 33 LEU HD2 H 0.994 0.03 1 323 . 34 GLN N N 118.655 0.3 1 324 . 34 GLN CA C 57.868 0.3 1 325 . 34 GLN C C 175.591 0.3 1 326 . 34 GLN CB C 28.614 0.3 1 327 . 34 GLN CG C 33.712 0.3 1 328 . 34 GLN NE2 N 112.143 0.3 1 329 . 34 GLN HA H 4.009 0.03 1 330 . 34 GLN HB2 H 2.104 0.03 2 331 . 34 GLN HB3 H 1.956 0.03 2 332 . 34 GLN HG2 H 2.351 0.03 1 333 . 34 GLN HG3 H 2.351 0.03 1 334 . 34 GLN HE21 H 6.860 0.03 1 335 . 34 GLN HE22 H 7.605 0.03 1 336 . 34 GLN H H 8.180 0.03 1 337 . 35 GLY N N 110.050 0.3 1 338 . 35 GLY CA C 45.704 0.3 1 339 . 35 GLY C C 173.096 0.3 1 340 . 35 GLY HA2 H 4.012 0.03 2 341 . 35 GLY HA3 H 3.287 0.03 2 342 . 35 GLY H H 8.635 0.03 1 343 . 36 TYR N N 117.822 0.3 1 344 . 36 TYR CA C 56.576 0.3 1 345 . 36 TYR C C 174.776 0.3 1 346 . 36 TYR CB C 41.353 0.3 1 347 . 36 TYR HA H 5.815 0.03 1 348 . 36 TYR HB2 H 3.021 0.03 2 349 . 36 TYR HB3 H 2.704 0.03 2 350 . 36 TYR H H 7.990 0.03 1 351 . 36 TYR HD1 H 6.650 0.03 1 352 . 36 TYR CD1 C 133.211 0.3 1 353 . 36 TYR HE1 H 6.118 0.03 1 354 . 36 TYR CE1 C 116.143 0.3 1 355 . 37 THR N N 115.046 0.3 1 356 . 37 THR CA C 59.744 0.3 1 357 . 37 THR C C 172.805 0.3 1 358 . 37 THR CB C 70.022 0.3 1 359 . 37 THR CG2 C 19.431 0.3 1 360 . 37 THR HA H 4.726 0.03 1 361 . 37 THR HB H 3.962 0.03 1 362 . 37 THR H H 9.354 0.03 1 363 . 37 THR HG2 H 1.020 0.03 1 364 . 38 GLY N N 108.663 0.3 1 365 . 38 GLY CA C 43.530 0.3 1 366 . 38 GLY HA2 H 4.803 0.03 2 367 . 38 GLY HA3 H 3.967 0.03 2 368 . 38 GLY H H 7.864 0.03 1 369 . 39 PRO CA C 64.938 0.3 1 370 . 39 PRO C C 177.948 0.3 1 371 . 39 PRO CB C 31.890 0.3 1 372 . 39 PRO CG C 27.749 0.3 1 373 . 39 PRO CD C 50.055 0.3 1 374 . 39 PRO HA H 4.362 0.03 1 375 . 39 PRO HB2 H 2.345 0.03 2 376 . 39 PRO HB3 H 1.949 0.03 2 377 . 39 PRO HG2 H 2.104 0.03 1 378 . 39 PRO HG3 H 2.104 0.03 1 379 . 39 PRO HD2 H 3.633 0.03 1 380 . 39 PRO HD3 H 3.633 0.03 1 381 . 40 ARG N N 116.434 0.3 1 382 . 40 ARG CA C 54.063 0.3 1 383 . 40 ARG C C 175.712 0.3 1 384 . 40 ARG CB C 29.628 0.3 1 385 . 40 ARG CG C 27.998 0.3 1 386 . 40 ARG CD C 43.144 0.3 1 387 . 40 ARG HA H 5.108 0.03 1 388 . 40 ARG HB2 H 1.653 0.03 2 389 . 40 ARG HB3 H 1.546 0.03 2 390 . 40 ARG HG2 H 2.465 0.03 1 391 . 40 ARG HG3 H 2.465 0.03 1 392 . 40 ARG HD2 H 3.284 0.03 1 393 . 40 ARG HD3 H 3.284 0.03 1 394 . 40 ARG H H 9.301 0.03 1 395 . 41 CYS N N 111.993 0.3 1 396 . 41 CYS C C 174.940 0.3 1 397 . 41 CYS H H 7.915 0.03 1 398 . 42 GLU N N 120.875 0.3 1 399 . 42 GLU CA C 58.478 0.3 1 400 . 42 GLU C C 176.484 0.3 1 401 . 42 GLU CB C 30.850 0.3 1 402 . 42 GLU CG C 35.075 0.3 1 403 . 42 GLU HA H 4.169 0.03 1 404 . 42 GLU HB2 H 2.148 0.03 1 405 . 42 GLU HB3 H 2.148 0.03 1 406 . 42 GLU HG2 H 2.473 0.03 2 407 . 42 GLU HG3 H 2.372 0.03 2 408 . 42 GLU H H 10.958 0.03 1 409 . 43 ILE N N 123.373 0.3 1 410 . 43 ILE CA C 60.331 0.3 1 411 . 43 ILE C C 174.783 0.3 1 412 . 43 ILE CB C 38.314 0.3 1 413 . 43 ILE CG1 C 27.205 0.3 1 414 . 43 ILE CG2 C 16.607 0.3 1 415 . 43 ILE CD1 C 12.065 0.3 1 416 . 43 ILE HA H 4.194 0.03 1 417 . 43 ILE HB H 1.727 0.03 1 418 . 43 ILE HG12 H 1.479 0.03 2 419 . 43 ILE HG13 H 1.154 0.03 2 420 . 43 ILE H H 8.749 0.03 1 421 . 43 ILE HD1 H 0.811 0.03 1 422 . 43 ILE HG2 H 0.661 0.03 1 423 . 44 ASP N N 126.426 0.3 1 424 . 44 ASP CA C 52.430 0.3 1 425 . 44 ASP C C 176.391 0.3 1 426 . 44 ASP CB C 40.497 0.3 1 427 . 44 ASP HA H 4.491 0.03 1 428 . 44 ASP HB2 H 2.833 0.03 2 429 . 44 ASP HB3 H 2.327 0.03 2 430 . 44 ASP H H 8.407 0.03 1 431 . 45 VAL N N 128.924 0.3 1 432 . 45 VAL CA C 63.653 0.3 1 433 . 45 VAL C C 173.867 0.3 1 434 . 45 VAL CB C 32.779 0.3 1 435 . 45 VAL CG1 C 20.839 0.3 2 436 . 45 VAL CG2 C 22.268 0.3 2 437 . 45 VAL HA H 3.344 0.03 1 438 . 45 VAL HB H 1.690 0.03 1 439 . 45 VAL H H 7.904 0.03 1 440 . 45 VAL HG1 H 0.648 0.03 2 441 . 45 VAL HG2 H 0.738 0.03 2 442 . 46 ASN N N 124.761 0.3 1 443 . 46 ASN CA C 50.583 0.3 1 444 . 46 ASN C C 176.981 0.3 1 445 . 46 ASN CB C 37.217 0.3 1 446 . 46 ASN ND2 N 107.492 0.3 1 447 . 46 ASN HA H 5.243 0.03 1 448 . 46 ASN HB2 H 2.960 0.03 2 449 . 46 ASN HB3 H 2.691 0.03 2 450 . 46 ASN HD22 H 7.356 0.03 1 451 . 46 ASN HD21 H 6.731 0.03 1 452 . 46 ASN H H 8.551 0.03 1 453 . 47 GLU N N 126.704 0.3 1 454 . 47 GLU CA C 61.057 0.3 1 455 . 47 GLU C C 176.935 0.3 1 456 . 47 GLU CB C 28.620 0.3 1 457 . 47 GLU CG C 33.596 0.3 1 458 . 47 GLU HA H 3.914 0.03 1 459 . 47 GLU HB2 H 2.092 0.03 1 460 . 47 GLU HB3 H 2.092 0.03 1 461 . 47 GLU HG2 H 2.230 0.03 1 462 . 47 GLU HG3 H 2.230 0.03 1 463 . 47 GLU H H 8.815 0.03 1 464 . 48 CYS N N 113.381 0.3 1 465 . 48 CYS CA C 54.805 0.3 1 466 . 48 CYS C C 177.000 0.3 1 467 . 48 CYS CB C 41.244 0.3 1 468 . 48 CYS HA H 4.216 0.03 1 469 . 48 CYS HB2 H 3.227 0.03 2 470 . 48 CYS HB3 H 3.163 0.03 2 471 . 48 CYS H H 8.346 0.03 1 472 . 49 VAL N N 122.540 0.3 1 473 . 49 VAL CA C 65.488 0.3 1 474 . 49 VAL C C 175.545 0.3 1 475 . 49 VAL CB C 31.695 0.3 1 476 . 49 VAL CG1 C 20.248 0.3 2 477 . 49 VAL CG2 C 21.919 0.3 2 478 . 49 VAL HA H 3.754 0.03 1 479 . 49 VAL HB H 2.090 0.03 1 480 . 49 VAL H H 7.269 0.03 1 481 . 49 VAL HG1 H 0.917 0.03 2 482 . 49 VAL HG2 H 1.006 0.03 2 483 . 50 SER N N 113.659 0.3 1 484 . 50 SER CA C 57.944 0.3 1 485 . 50 SER C C 173.474 0.3 1 486 . 50 SER CB C 62.855 0.3 1 487 . 50 SER HA H 4.268 0.03 1 488 . 50 SER HB2 H 3.751 0.03 1 489 . 50 SER HB3 H 3.751 0.03 1 490 . 50 SER H H 7.578 0.03 1 491 . 51 ASN N N 115.324 0.3 1 492 . 51 ASN CA C 53.664 0.3 1 493 . 51 ASN CB C 37.328 0.3 1 494 . 51 ASN ND2 N 112.429 0.3 1 495 . 51 ASN HA H 4.429 0.03 1 496 . 51 ASN HB2 H 2.803 0.03 1 497 . 51 ASN HB3 H 2.803 0.03 1 498 . 51 ASN HD22 H 7.472 0.03 1 499 . 51 ASN HD21 H 6.691 0.03 1 500 . 51 ASN H H 7.856 0.03 1 501 . 52 PRO CA C 63.783 0.3 1 502 . 52 PRO C C 176.896 0.3 1 503 . 52 PRO CB C 32.255 0.3 1 504 . 52 PRO CG C 24.266 0.3 1 505 . 52 PRO CD C 50.273 0.3 1 506 . 52 PRO HA H 4.218 0.03 1 507 . 52 PRO HB2 H 1.251 0.03 2 508 . 52 PRO HB3 H 1.046 0.03 2 509 . 52 PRO HG2 H 1.555 0.03 1 510 . 52 PRO HG3 H 1.555 0.03 1 511 . 52 PRO HD2 H 3.412 0.03 2 512 . 52 PRO HD3 H 3.277 0.03 2 513 . 53 CYS N N 118.377 0.3 1 514 . 53 CYS CA C 56.555 0.3 1 515 . 53 CYS C C 173.721 0.3 1 516 . 53 CYS CB C 41.110 0.3 1 517 . 53 CYS HA H 4.609 0.03 1 518 . 53 CYS HB2 H 2.658 0.03 1 519 . 53 CYS HB3 H 2.658 0.03 1 520 . 53 CYS H H 7.972 0.03 1 521 . 54 GLN N N 121.708 0.3 1 522 . 54 GLN CA C 54.905 0.3 1 523 . 54 GLN C C 175.098 0.3 1 524 . 54 GLN CB C 31.151 0.3 1 525 . 54 GLN CG C 34.580 0.3 1 526 . 54 GLN NE2 N 111.397 0.3 1 527 . 54 GLN HA H 4.313 0.03 1 528 . 54 GLN HB2 H 2.075 0.03 2 529 . 54 GLN HB3 H 1.650 0.03 2 530 . 54 GLN HG2 H 2.320 0.03 1 531 . 54 GLN HG3 H 2.320 0.03 1 532 . 54 GLN HE21 H 6.732 0.03 1 533 . 54 GLN HE22 H 7.208 0.03 1 534 . 54 GLN H H 8.466 0.03 1 535 . 55 ASN N N 111.993 0.3 1 536 . 55 ASN CA C 55.222 0.3 1 537 . 55 ASN C C 175.400 0.3 1 538 . 55 ASN CB C 31.730 0.3 1 539 . 55 ASN ND2 N 110.464 0.3 1 540 . 55 ASN HA H 3.997 0.03 1 541 . 55 ASN HB2 H 2.060 0.03 2 542 . 55 ASN HB3 H 1.283 0.03 2 543 . 55 ASN HD22 H 7.568 0.03 1 544 . 55 ASN HD21 H 6.722 0.03 1 545 . 55 ASN H H 8.792 0.03 1 546 . 56 ASP N N 112.271 0.3 1 547 . 56 ASP CA C 55.675 0.3 1 548 . 56 ASP C C 173.976 0.3 1 549 . 56 ASP CB C 39.050 0.3 1 550 . 56 ASP HA H 4.098 0.03 1 551 . 56 ASP HB2 H 2.931 0.03 2 552 . 56 ASP HB3 H 2.739 0.03 2 553 . 56 ASP H H 8.594 0.03 1 554 . 57 ALA N N 118.377 0.3 1 555 . 57 ALA CA C 52.010 0.3 1 556 . 57 ALA C C 176.897 0.3 1 557 . 57 ALA CB C 23.348 0.3 1 558 . 57 ALA HA H 4.207 0.03 1 559 . 57 ALA H H 6.946 0.03 1 560 . 57 ALA HB H 1.366 0.03 1 561 . 58 THR N N 116.157 0.3 1 562 . 58 THR CA C 62.584 0.3 1 563 . 58 THR C C 172.141 0.3 1 564 . 58 THR CB C 70.802 0.3 1 565 . 58 THR CG2 C 21.549 0.3 1 566 . 58 THR HA H 4.208 0.03 1 567 . 58 THR HB H 3.955 0.03 1 568 . 58 THR H H 7.987 0.03 1 569 . 58 THR HG2 H 1.136 0.03 1 570 . 59 CYS N N 127.259 0.3 1 571 . 59 CYS CA C 56.945 0.3 1 572 . 59 CYS C C 173.238 0.3 1 573 . 59 CYS CB C 41.404 0.3 1 574 . 59 CYS HA H 5.195 0.03 1 575 . 59 CYS HB2 H 3.084 0.03 2 576 . 59 CYS HB3 H 2.842 0.03 2 577 . 59 CYS H H 8.895 0.03 1 578 . 60 LEU N N 131.145 0.3 1 579 . 60 LEU CA C 54.054 0.3 1 580 . 60 LEU C C 174.763 0.3 1 581 . 60 LEU CB C 42.888 0.3 1 582 . 60 LEU CG C 22.910 0.3 1 583 . 60 LEU CD1 C 23.590 0.3 2 584 . 60 LEU CD2 C 24.964 0.3 2 585 . 60 LEU HA H 4.680 0.03 1 586 . 60 LEU HB2 H 1.714 0.03 2 587 . 60 LEU HB3 H 1.512 0.03 2 588 . 60 LEU HG H 1.486 0.03 1 589 . 60 LEU H H 9.645 0.03 1 590 . 60 LEU HD1 H 0.802 0.03 1 591 . 60 LEU HD2 H 0.802 0.03 1 592 . 61 ASP N N 125.316 0.3 1 593 . 61 ASP CA C 54.436 0.3 1 594 . 61 ASP C C 176.156 0.3 1 595 . 61 ASP CB C 41.209 0.3 1 596 . 61 ASP HA H 4.525 0.03 1 597 . 61 ASP HB2 H 2.664 0.03 2 598 . 61 ASP HB3 H 2.549 0.03 2 599 . 61 ASP H H 8.392 0.03 1 600 . 62 GLN N N 125.871 0.3 1 601 . 62 GLN CA C 54.056 0.3 1 602 . 62 GLN C C 176.042 0.3 1 603 . 62 GLN CB C 29.804 0.3 1 604 . 62 GLN CG C 33.389 0.3 1 605 . 62 GLN NE2 N 109.439 0.3 1 606 . 62 GLN HA H 4.894 0.03 1 607 . 62 GLN HB2 H 1.739 0.03 1 608 . 62 GLN HB3 H 1.739 0.03 1 609 . 62 GLN HG2 H 2.118 0.03 1 610 . 62 GLN HG3 H 2.118 0.03 1 611 . 62 GLN HE21 H 6.688 0.03 1 612 . 62 GLN HE22 H 6.992 0.03 1 613 . 62 GLN H H 7.940 0.03 1 614 . 63 ILE N N 122.818 0.3 1 615 . 63 ILE CA C 61.369 0.3 1 616 . 63 ILE C C 176.527 0.3 1 617 . 63 ILE CB C 35.914 0.3 1 618 . 63 ILE CG1 C 27.066 0.3 1 619 . 63 ILE CG2 C 17.656 0.3 1 620 . 63 ILE CD1 C 11.541 0.3 1 621 . 63 ILE HA H 4.023 0.03 1 622 . 63 ILE HB H 1.900 0.03 1 623 . 63 ILE HG12 H 1.474 0.03 2 624 . 63 ILE HG13 H 1.196 0.03 2 625 . 63 ILE H H 8.463 0.03 1 626 . 63 ILE HD1 H 0.763 0.03 1 627 . 63 ILE HG2 H 0.820 0.03 1 628 . 64 GLY N N 118.099 0.3 1 629 . 64 GLY CA C 45.614 0.3 1 630 . 64 GLY C C 172.321 0.3 1 631 . 64 GLY HA2 H 3.827 0.03 2 632 . 64 GLY HA3 H 3.290 0.03 2 633 . 64 GLY H H 9.377 0.03 1 634 . 65 GLU N N 112.826 0.3 1 635 . 65 GLU CA C 54.553 0.3 1 636 . 65 GLU C C 172.021 0.3 1 637 . 65 GLU CB C 31.906 0.3 1 638 . 65 GLU CG C 33.951 0.3 1 639 . 65 GLU HA H 4.538 0.03 1 640 . 65 GLU HB2 H 2.076 0.03 2 641 . 65 GLU HB3 H 1.683 0.03 2 642 . 65 GLU HG2 H 1.880 0.03 1 643 . 65 GLU HG3 H 1.880 0.03 1 644 . 65 GLU H H 6.957 0.03 1 645 . 66 PHE N N 112.826 0.3 1 646 . 66 PHE CA C 54.792 0.3 1 647 . 66 PHE C C 173.884 0.3 1 648 . 66 PHE CB C 41.959 0.3 1 649 . 66 PHE HA H 5.529 0.03 1 650 . 66 PHE HB2 H 3.117 0.03 2 651 . 66 PHE HB3 H 2.624 0.03 2 652 . 66 PHE HZ H 7.227 0.03 1 653 . 66 PHE H H 7.004 0.03 1 654 . 66 PHE HD1 H 6.933 0.03 1 655 . 66 PHE CD1 C 132.357 0.3 1 656 . 66 PHE HE1 H 7.187 0.03 1 657 . 66 PHE CE1 C 130.802 0.3 1 658 . 67 GLN N N 118.099 0.3 1 659 . 67 GLN CA C 54.860 0.3 1 660 . 67 GLN C C 174.517 0.3 1 661 . 67 GLN CG C 32.974 0.3 1 662 . 67 GLN NE2 N 110.302 0.3 1 663 . 67 GLN HA H 4.473 0.03 1 664 . 67 GLN HB2 H 1.891 0.03 1 665 . 67 GLN HB3 H 1.891 0.03 1 666 . 67 GLN HG2 H 2.246 0.03 2 667 . 67 GLN HG3 H 2.108 0.03 2 668 . 67 GLN HE21 H 6.609 0.03 1 669 . 67 GLN HE22 H 7.405 0.03 1 670 . 67 GLN H H 8.531 0.03 1 671 . 68 CYS N N 122.263 0.3 1 672 . 68 CYS CA C 52.876 0.3 1 673 . 68 CYS C C 173.900 0.3 1 674 . 68 CYS CB C 40.632 0.3 1 675 . 68 CYS HA H 5.526 0.03 1 676 . 68 CYS HB2 H 2.949 0.03 2 677 . 68 CYS HB3 H 2.682 0.03 2 678 . 68 CYS H H 9.278 0.03 1 679 . 69 ILE N N 126.149 0.3 1 680 . 69 ILE CA C 59.357 0.3 1 681 . 69 ILE C C 176.034 0.3 1 682 . 69 ILE CB C 36.217 0.3 1 683 . 69 ILE CG1 C 26.126 0.3 1 684 . 69 ILE CG2 C 17.187 0.3 1 685 . 69 ILE CD1 C 11.087 0.3 1 686 . 69 ILE HA H 4.335 0.03 1 687 . 69 ILE HB H 2.003 0.03 1 688 . 69 ILE HG12 H 1.385 0.03 2 689 . 69 ILE HG13 H 1.265 0.03 2 690 . 69 ILE H H 9.429 0.03 1 691 . 69 ILE HD1 H 0.737 0.03 1 692 . 69 ILE HG2 H 0.874 0.03 1 693 . 70 CYS N N 123.928 0.3 1 694 . 70 CYS CA C 52.544 0.3 1 695 . 70 CYS C C 177.102 0.3 1 696 . 70 CYS CB C 35.734 0.3 1 697 . 70 CYS HA H 4.635 0.03 1 698 . 70 CYS HB2 H 3.366 0.03 2 699 . 70 CYS HB3 H 2.596 0.03 2 700 . 70 CYS H H 8.653 0.03 1 701 . 71 MET N N 120.875 0.3 1 702 . 71 MET CA C 53.499 0.3 1 703 . 71 MET CB C 36.040 0.3 1 704 . 71 MET HA H 4.720 0.03 1 705 . 71 MET HB2 H 2.249 0.03 2 706 . 71 MET HB3 H 2.159 0.03 2 707 . 71 MET HG2 H 2.797 0.03 1 708 . 71 MET HG3 H 2.797 0.03 1 709 . 71 MET H H 8.599 0.03 1 710 . 72 PRO CA C 64.353 0.3 1 711 . 72 PRO C C 176.527 0.3 1 712 . 72 PRO CB C 31.982 0.3 1 713 . 72 PRO CD C 50.275 0.3 1 714 . 72 PRO HA H 4.310 0.03 1 715 . 72 PRO HB2 H 2.237 0.03 1 716 . 72 PRO HB3 H 2.237 0.03 1 717 . 72 PRO HG2 H 1.875 0.03 2 718 . 72 PRO HG3 H 1.772 0.03 2 719 . 72 PRO HD2 H 3.657 0.03 1 720 . 72 PRO HD3 H 3.657 0.03 1 721 . 73 GLY N N 109.218 0.3 1 722 . 73 GLY CA C 44.325 0.3 1 723 . 73 GLY C C 173.472 0.3 1 724 . 73 GLY HA2 H 4.186 0.03 2 725 . 73 GLY HA3 H 3.405 0.03 2 726 . 73 GLY H H 8.479 0.03 1 727 . 74 TYR N N 117.822 0.3 1 728 . 74 TYR CA C 56.640 0.3 1 729 . 74 TYR C C 174.301 0.3 1 730 . 74 TYR CB C 41.059 0.3 1 731 . 74 TYR HA H 5.775 0.03 1 732 . 74 TYR HB2 H 3.007 0.03 2 733 . 74 TYR HB3 H 2.802 0.03 2 734 . 74 TYR H H 7.855 0.03 1 735 . 74 TYR HD1 H 6.825 0.03 1 736 . 74 TYR CD1 C 133.556 0.3 1 737 . 74 TYR HE1 H 6.610 0.03 1 738 . 74 TYR CE1 C 117.415 0.3 1 739 . 75 GLU N N 117.544 0.3 1 740 . 75 GLU CA C 54.896 0.3 1 741 . 75 GLU C C 174.048 0.3 1 742 . 75 GLU CB C 32.974 0.3 1 743 . 75 GLU HA H 4.951 0.03 1 744 . 75 GLU HB2 H 2.010 0.03 1 745 . 75 GLU HB3 H 2.010 0.03 1 746 . 75 GLU HG2 H 1.849 0.03 1 747 . 75 GLU HG3 H 1.849 0.03 1 748 . 75 GLU H H 9.447 0.03 1 749 . 76 GLY N N 106.165 0.3 1 750 . 76 GLY CA C 43.565 0.3 1 751 . 76 GLY C C 176.715 0.3 1 752 . 76 GLY HA2 H 4.911 0.03 2 753 . 76 GLY HA3 H 3.870 0.03 2 754 . 76 GLY H H 8.213 0.03 1 755 . 77 VAL N N 123.373 0.3 1 756 . 77 VAL CA C 65.868 0.3 1 757 . 77 VAL C C 176.658 0.3 1 758 . 77 VAL CB C 32.103 0.3 1 759 . 77 VAL CG1 C 20.337 0.3 2 760 . 77 VAL CG2 C 22.096 0.3 2 761 . 77 VAL HA H 3.672 0.03 1 762 . 77 VAL HB H 1.867 0.03 1 763 . 77 VAL H H 9.261 0.03 1 764 . 77 VAL HG1 H 0.561 0.03 2 765 . 77 VAL HG2 H 0.944 0.03 2 766 . 78 HIS N N 113.659 0.3 1 767 . 78 HIS CA C 54.281 0.3 1 768 . 78 HIS C C 174.447 0.3 1 769 . 78 HIS CB C 28.975 0.3 1 770 . 78 HIS CD2 C 119.823 0.3 1 771 . 78 HIS HA H 5.313 0.03 1 772 . 78 HIS HB2 H 3.849 0.03 2 773 . 78 HIS HB3 H 2.959 0.03 2 774 . 78 HIS HD2 H 7.147 0.03 1 775 . 78 HIS H H 9.055 0.03 1 776 . 79 CYS N N 115.324 0.3 1 777 . 79 CYS CA C 56.470 0.3 1 778 . 79 CYS C C 173.634 0.3 1 779 . 79 CYS CB C 37.327 0.3 1 780 . 79 CYS HA H 3.994 0.03 1 781 . 79 CYS HB2 H 3.125 0.03 2 782 . 79 CYS HB3 H 2.976 0.03 2 783 . 79 CYS H H 8.081 0.03 1 784 . 80 GLU N N 117.544 0.3 1 785 . 80 GLU CA C 57.254 0.3 1 786 . 80 GLU C C 176.027 0.3 1 787 . 80 GLU CG C 35.728 0.3 1 788 . 80 GLU HA H 3.994 0.03 1 789 . 80 GLU HB2 H 2.297 0.03 2 790 . 80 GLU HB3 H 2.171 0.03 2 791 . 80 GLU HG2 H 2.529 0.03 1 792 . 80 GLU HG3 H 2.529 0.03 1 793 . 80 GLU H H 10.584 0.03 1 794 . 81 VAL N N 125.038 0.3 1 795 . 81 VAL CA C 62.272 0.3 1 796 . 81 VAL C C 174.592 0.3 1 797 . 81 VAL CB C 32.974 0.3 1 798 . 81 VAL CG1 C 20.412 0.3 2 799 . 81 VAL CG2 C 21.428 0.3 2 800 . 81 VAL HA H 4.119 0.03 1 801 . 81 VAL HB H 1.852 0.03 1 802 . 81 VAL H H 8.847 0.03 1 803 . 81 VAL HG1 H 0.710 0.03 2 804 . 81 VAL HG2 H 0.937 0.03 2 805 . 82 ASN N N 125.871 0.3 1 806 . 82 ASN CA C 51.399 0.3 1 807 . 82 ASN C C 174.335 0.3 1 808 . 82 ASN CB C 37.437 0.3 1 809 . 82 ASN ND2 N 111.650 0.3 1 810 . 82 ASN HA H 4.498 0.03 1 811 . 82 ASN HB2 H 3.059 0.03 2 812 . 82 ASN HB3 H 2.666 0.03 2 813 . 82 ASN HD22 H 7.632 0.03 1 814 . 82 ASN HD21 H 6.857 0.03 1 815 . 82 ASN H H 8.651 0.03 1 816 . 83 THR N N 126.149 0.3 1 817 . 83 THR CA C 64.746 0.3 1 818 . 83 THR CB C 69.607 0.3 1 819 . 83 THR CG2 C 24.888 0.3 1 820 . 83 THR HA H 3.599 0.03 1 821 . 83 THR HB H 3.602 0.03 1 822 . 83 THR H H 8.219 0.03 1 823 . 83 THR HG2 H 0.976 0.03 1 824 . 84 ASP N N 127.959 0.3 1 825 . 84 ASP C C 177.481 0.3 1 826 . 84 ASP CB C 39.544 0.3 1 827 . 84 ASP HA H 4.703 0.03 1 828 . 84 ASP HB2 H 2.843 0.03 2 829 . 84 ASP HB3 H 2.513 0.03 2 830 . 84 ASP H H 8.999 0.03 1 831 . 85 GLU N N 128.369 0.3 1 832 . 85 GLU CA C 61.262 0.3 1 833 . 85 GLU C C 176.675 0.3 1 834 . 85 GLU CB C 27.635 0.3 1 835 . 85 GLU CG C 36.084 0.3 1 836 . 85 GLU HA H 4.020 0.03 1 837 . 85 GLU HB2 H 2.504 0.03 2 838 . 85 GLU HB3 H 2.404 0.03 2 839 . 85 GLU HG2 H 2.157 0.03 2 840 . 85 GLU HG3 H 2.011 0.03 2 841 . 85 GLU H H 8.880 0.03 1 842 . 86 CYS N N 113.936 0.3 1 843 . 86 CYS CA C 54.805 0.3 1 844 . 86 CYS C C 176.904 0.3 1 845 . 86 CYS CB C 40.060 0.3 1 846 . 86 CYS HA H 4.227 0.03 1 847 . 86 CYS HB2 H 3.359 0.03 2 848 . 86 CYS HB3 H 3.109 0.03 2 849 . 86 CYS H H 8.310 0.03 1 850 . 87 ALA N N 125.316 0.3 1 851 . 87 ALA CA C 58.327 0.3 1 852 . 87 ALA C C 178.041 0.3 1 853 . 87 ALA CB C 18.483 0.3 1 854 . 87 ALA HA H 3.945 0.03 1 855 . 87 ALA H H 7.205 0.03 1 856 . 87 ALA HB H 1.417 0.03 1 857 . 88 SER N N 109.773 0.3 1 858 . 88 SER CA C 62.272 0.3 1 859 . 88 SER C C 173.630 0.3 1 860 . 88 SER CB C 62.619 0.3 1 861 . 88 SER HA H 4.307 0.03 1 862 . 88 SER HB2 H 3.900 0.03 2 863 . 88 SER HB3 H 3.664 0.03 2 864 . 88 SER H H 7.724 0.03 1 865 . 89 SER N N 111.993 0.3 1 866 . 89 SER CA C 57.853 0.3 1 867 . 89 SER CB C 61.353 0.3 1 868 . 89 SER HA H 4.027 0.03 1 869 . 89 SER HB2 H 3.891 0.03 1 870 . 89 SER HB3 H 3.891 0.03 1 871 . 89 SER H H 7.886 0.03 1 872 . 90 PRO CA C 63.520 0.3 1 873 . 90 PRO C C 176.652 0.3 1 874 . 90 PRO CB C 32.837 0.3 1 875 . 90 PRO CG C 26.165 0.3 1 876 . 90 PRO CD C 50.059 0.3 1 877 . 90 PRO HA H 4.060 0.03 1 878 . 90 PRO HB2 H 1.048 0.03 2 879 . 90 PRO HB3 H 0.488 0.03 2 880 . 90 PRO HG2 H 1.552 0.03 2 881 . 90 PRO HG3 H 1.372 0.03 2 882 . 90 PRO HD2 H 3.267 0.03 2 883 . 90 PRO HD3 H 3.155 0.03 2 884 . 91 CYS N N 114.769 0.3 1 885 . 91 CYS CA C 54.466 0.3 1 886 . 91 CYS CB C 38.733 0.3 1 887 . 91 CYS HA H 4.352 0.03 1 888 . 91 CYS HB2 H 2.615 0.03 2 889 . 91 CYS HB3 H 2.463 0.03 2 890 . 91 CYS H H 7.398 0.03 1 891 . 92 LEU N N 124.575 0.3 1 892 . 92 LEU CA C 54.255 0.3 1 893 . 92 LEU C C 176.563 0.3 1 894 . 92 LEU CB C 42.562 0.3 1 895 . 92 LEU CG C 27.064 0.3 1 896 . 92 LEU CD1 C 22.120 0.3 2 897 . 92 LEU CD2 C 22.518 0.3 2 898 . 92 LEU HA H 4.165 0.03 1 899 . 92 LEU HB2 H 1.694 0.03 1 900 . 92 LEU HB3 H 1.694 0.03 1 901 . 92 LEU HG H 1.694 0.03 1 902 . 92 LEU H H 8.573 0.03 1 903 . 92 LEU HD1 H 0.687 0.03 2 904 . 92 LEU HD2 H 0.799 0.03 2 905 . 93 HIS N N 111.438 0.3 1 906 . 93 HIS C C 173.388 0.3 1 907 . 93 HIS CD2 C 120.162 0.3 1 908 . 93 HIS HB2 H 3.802 0.03 1 909 . 93 HIS HB3 H 3.802 0.03 1 910 . 93 HIS HD1 H 7.252 0.03 1 911 . 93 HIS HD2 H 7.252 0.03 1 912 . 93 HIS H H 8.484 0.03 1 913 . 94 ASN N N 107.830 0.3 1 914 . 94 ASN CA C 54.389 0.3 1 915 . 94 ASN C C 175.901 0.3 1 916 . 94 ASN CB C 37.388 0.3 1 917 . 94 ASN ND2 N 112.340 0.3 1 918 . 94 ASN HA H 4.169 0.03 1 919 . 94 ASN HB2 H 3.008 0.03 2 920 . 94 ASN HB3 H 2.807 0.03 2 921 . 94 ASN HD22 H 7.470 0.03 1 922 . 94 ASN HD21 H 6.833 0.03 1 923 . 94 ASN H H 8.612 0.03 1 924 . 95 GLY N N 104.499 0.3 1 925 . 95 GLY CA C 45.986 0.3 1 926 . 95 GLY HA2 H 4.153 0.03 2 927 . 95 GLY HA3 H 3.526 0.03 2 928 . 95 GLY H H 7.817 0.03 1 929 . 96 ARG N N 122.131 0.3 1 930 . 96 ARG C C 174.108 0.3 1 931 . 96 ARG CB C 35.127 0.3 1 932 . 96 ARG HA H 4.407 0.03 1 933 . 96 ARG HB2 H 1.841 0.03 2 934 . 96 ARG HB3 H 1.836 0.03 2 935 . 96 ARG HG2 H 2.091 0.03 1 936 . 96 ARG HG3 H 2.091 0.03 1 937 . 96 ARG H H 8.271 0.03 1 938 . 97 CYS N N 126.426 0.3 1 939 . 97 CYS C C 173.535 0.3 1 940 . 97 CYS CB C 39.727 0.3 1 941 . 97 CYS HA H 5.037 0.03 1 942 . 97 CYS HB2 H 3.058 0.03 2 943 . 97 CYS HB3 H 2.941 0.03 2 944 . 97 CYS H H 8.854 0.03 1 945 . 98 LEU N N 119.487 0.3 1 946 . 98 LEU CA C 54.822 0.3 1 947 . 98 LEU C C 174.660 0.3 1 948 . 98 LEU CB C 42.059 0.3 1 949 . 98 LEU CD1 C 21.099 0.3 1 950 . 98 LEU CD2 C 21.099 0.3 1 951 . 98 LEU HA H 4.646 0.03 1 952 . 98 LEU HB2 H 1.861 0.03 1 953 . 98 LEU HB3 H 1.861 0.03 1 954 . 98 LEU HG H 2.223 0.03 1 955 . 98 LEU H H 9.051 0.03 1 956 . 98 LEU HD1 H 0.850 0.03 1 957 . 98 LEU HD2 H 0.850 0.03 1 958 . 99 ASP N N 125.038 0.3 1 959 . 99 ASP C C 175.703 0.3 1 960 . 99 ASP CB C 43.070 0.3 1 961 . 99 ASP HA H 4.651 0.03 1 962 . 99 ASP HB2 H 2.684 0.03 2 963 . 99 ASP HB3 H 2.513 0.03 2 964 . 99 ASP H H 8.726 0.03 1 965 . 100 LYS N N 125.885 0.3 1 966 . 100 LYS CA C 54.382 0.3 1 967 . 100 LYS CB C 28.868 0.3 1 968 . 100 LYS CG C 24.588 0.3 1 969 . 100 LYS CD C 28.927 0.3 1 970 . 100 LYS CE C 41.856 0.3 1 971 . 100 LYS HA H 4.891 0.03 1 972 . 100 LYS HB2 H 1.316 0.03 1 973 . 100 LYS HB3 H 1.316 0.03 1 974 . 100 LYS HG2 H 1.526 0.03 1 975 . 100 LYS HG3 H 1.526 0.03 1 976 . 100 LYS HD2 H 1.564 0.03 1 977 . 100 LYS HD3 H 1.564 0.03 1 978 . 100 LYS HE2 H 2.827 0.03 2 979 . 100 LYS HE3 H 2.756 0.03 2 980 . 100 LYS H H 8.186 0.03 1 981 . 101 ILE N N 119.276 0.3 1 982 . 101 ILE CB C 39.193 0.3 1 983 . 101 ILE HB H 2.626 0.03 1 984 . 101 ILE H H 7.795 0.03 1 985 . 101 ILE HD1 H 0.805 0.03 1 986 . 101 ILE HG2 H 0.786 0.03 1 987 . 102 ASN N N 119.366 0.3 1 988 . 102 ASN C C 173.443 0.3 1 989 . 102 ASN H H 8.003 0.03 1 990 . 103 GLU N N 111.716 0.3 1 991 . 103 GLU C C 171.758 0.3 1 992 . 103 GLU HA H 4.381 0.03 1 993 . 103 GLU HB2 H 1.873 0.03 1 994 . 103 GLU HB3 H 1.873 0.03 1 995 . 103 GLU HG2 H 1.992 0.03 1 996 . 103 GLU HG3 H 1.992 0.03 1 997 . 103 GLU H H 7.127 0.03 1 998 . 104 PHE N N 114.214 0.3 1 999 . 104 PHE CA C 55.378 0.3 1 1000 . 104 PHE CB C 42.646 0.3 1 1001 . 104 PHE HA H 5.377 0.03 1 1002 . 104 PHE HB2 H 3.142 0.03 2 1003 . 104 PHE HB3 H 2.644 0.03 2 1004 . 104 PHE H H 7.582 0.03 1 1005 . 104 PHE HD1 H 6.858 0.03 1 1006 . 104 PHE HE1 H 6.757 0.03 1 1007 . 105 GLN N N 112.747 0.3 1 1008 . 105 GLN C C 174.282 0.3 1 1009 . 105 GLN CB C 32.974 0.3 1 1010 . 105 GLN HA H 4.651 0.03 1 1011 . 105 GLN HB2 H 2.011 0.03 2 1012 . 105 GLN HB3 H 1.870 0.03 2 1013 . 105 GLN HG2 H 2.249 0.03 2 1014 . 105 GLN HG3 H 2.260 0.03 2 1015 . 105 GLN H H 9.734 0.03 1 1016 . 106 CYS N N 120.320 0.3 1 1017 . 106 CYS CA C 54.040 0.3 1 1018 . 106 CYS CB C 43.546 0.3 1 1019 . 106 CYS HA H 5.497 0.03 1 1020 . 106 CYS HB2 H 2.927 0.03 2 1021 . 106 CYS HB3 H 2.639 0.03 2 1022 . 106 CYS H H 9.058 0.03 1 1023 . 107 GLU N N 125.549 0.3 1 1024 . 107 GLU C C 176.451 0.3 1 1025 . 107 GLU CB C 30.272 0.3 1 1026 . 107 GLU CG C 36.101 0.3 1 1027 . 107 GLU HA H 4.622 0.03 1 1028 . 107 GLU HB2 H 2.089 0.03 1 1029 . 107 GLU HB3 H 2.089 0.03 1 1030 . 107 GLU HG2 H 2.216 0.03 1 1031 . 107 GLU HG3 H 2.216 0.03 1 1032 . 107 GLU H H 9.546 0.03 1 1033 . 108 CYS N N 125.316 0.3 1 1034 . 108 CYS CA C 52.217 0.3 1 1035 . 108 CYS CB C 37.332 0.3 1 1036 . 108 CYS HA H 5.119 0.03 1 1037 . 108 CYS HB2 H 3.135 0.03 2 1038 . 108 CYS HB3 H 2.720 0.03 2 1039 . 108 CYS H H 8.985 0.03 1 1040 . 109 PRO CA C 61.600 0.3 1 1041 . 109 PRO CB C 31.992 0.3 1 1042 . 109 PRO CG C 27.524 0.3 1 1043 . 109 PRO CD C 50.598 0.3 1 1044 . 109 PRO HA H 4.741 0.03 1 1045 . 109 PRO HB2 H 2.490 0.03 2 1046 . 109 PRO HB3 H 2.137 0.03 2 1047 . 109 PRO HG2 H 2.352 0.03 2 1048 . 109 PRO HG3 H 2.138 0.03 2 1049 . 109 PRO HD2 H 3.730 0.03 1 1050 . 109 PRO HD3 H 3.730 0.03 1 1051 . 110 THR N N 114.476 0.3 1 1052 . 110 THR CA C 64.612 0.3 1 1053 . 110 THR C C 174.691 0.3 1 1054 . 110 THR CB C 69.170 0.3 1 1055 . 110 THR CG2 C 21.600 0.3 1 1056 . 110 THR HA H 3.948 0.03 1 1057 . 110 THR HB H 3.946 0.03 1 1058 . 110 THR H H 8.212 0.03 1 1059 . 110 THR HG2 H 1.191 0.03 1 1060 . 111 GLY N N 112.826 0.3 1 1061 . 111 GLY CA C 44.393 0.3 1 1062 . 111 GLY C C 173.225 0.3 1 1063 . 111 GLY HA2 H 3.914 0.03 2 1064 . 111 GLY HA3 H 3.368 0.03 2 1065 . 111 GLY H H 8.630 0.03 1 1066 . 112 PHE N N 118.932 0.3 1 1067 . 112 PHE CA C 57.231 0.3 1 1068 . 112 PHE CB C 40.471 0.3 1 1069 . 112 PHE HA H 4.770 0.03 1 1070 . 112 PHE HB2 H 2.894 0.03 2 1071 . 112 PHE HB3 H 2.619 0.03 2 1072 . 112 PHE H H 7.719 0.03 1 1073 . 112 PHE HD1 H 6.894 0.03 1 1074 . 112 PHE CD1 C 131.814 0.3 1 1075 . 113 THR HG2 H 1.074 0.03 1 stop_ save_