Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
518188 | 2l8t RC | 17425 | cing | 1-original | 1 | DYANA/DIANA | distance | NOE | simple |
########### # See DIF statements for notes on assignments SaPI1-His-gp6 ########### # Strong Medium Weak #NOEs 2.7 3.3 5 # The following adjustments are made AUTOMATICALLY to Q-containing # psequdoatom names with CYANA: #Methyl(CH3) add 0.5/methyl 3.2 3.8 5.5 #Methylene(CH2) add 0.8 3.5 4.1 5.8 #Pseduomethyls (2 -CH3) add 1.5 4.2 4.8 6.5 #Aromatic qr add 2.3 5 5.6 7.3 #Degenerate NOEs are additive. #CHAIN A IS RESIDUE NUMBERS 2 THROUGH 72 #CHAIN B IS RESIDUE NUMBERS 174 THROUGH 244 ##################### CHAIN A IS RESIDUE NUMBERS 2 THROUGH 72 ############## #========================================= # Helix I (residues 3-16) #========================================= # # NH(i)-NH(i+1) 3 THR H 4 LYS H 3.3 1.00E+00 # 4 LYS H 5 TYR H 3.3 1.00E+00 5 TYR H 6 GLU H 3.3 1.00E+00 # residue 7 unknown location 6 GLU H 7 LEU H 2.9 1.00E+00 # 7 was not found in HSQC 7 LEU H 8 ASN H 2.9 1.00E+00 # 7 was not found in HSQC 8 ASN H 9 ASN H 2.9 1.00E+00 9 ASN H 10 THR H 2.9 1.00E+00 10 THR H 11 LYS H 2.9 1.00E+00 11 LYS H 12 LYS H 2.9 1.00E+00 # residue 36 is nearby, unlabeled peaks belong to it 12 LYS H 13 VAL H 2.9 1.00E+00 13 VAL H 14 ALA H 2.9 1.00E+00 # helix 1 continues, location of loop unclear 14 ALA H 15 ASN H 2.9 1.00E+00 15 ASN H 16 ALA H 2.9 1.00E+00 # NH(i)-NH(i+2) 3 THR H 5 TYR H 5.0 1.00E+00 8 ASN H 10 THR H 5.0 1.00E+00 9 ASN H 11 LYS H 5.0 1.00E+00 12 LYS H 14 ALA H 5.0 1.00E+00 13 VAL H 15 ASN H 5.0 1.00E+00 #14 ALA H 16 ALA H 5.0 1.00E+00 # 16pk ovlp 13pk, but 16pk sees back to 14pk #15 ASN H 17 PHE H 5.0 1.00E+00 # PRESENT IN NOESY # NH(i)-NH(i+3) # aH(i)-NH(i+1) CNNOE 2 GLU HA 3 THR H 5.0 1.00E+00 # 3 THR HA 4 LYS H 5.0 1.00E+00 # 4 LYS HA 5 TYR H 5.0 1.00E+00 # 5 TYR HA 6 GLU H 5.0 1.00E+00 # 7 LEU HA 8 ASN H 5.0 1.00E+00 # 7HA IDd in cnnoe 8 ASN HA 9 ASN H 5.0 1.00E+00 # 9 ASN HA 10 THR H 5.0 1.00E+00 # 10 THR HA 11 LYS H 5.0 1.00E+00 # 11 LYS HA 12 LYS H 5.0 1.00E+00 # 12 LYS HA 13 VAL H 5.0 1.00E+00 # 13 VAL HA 14 ALA H 5.0 1.00E+00 # 14 ALA HA 15 ASN H 5.0 1.00E+00 # 15 ASN HA 16 ALA H 5.0 1.00E+00 # 16 ALA HA 17 PHE H 5.0 1.00E+00 # PRESENT IN CNNOE # aH(i)-NH(i+2) 3 THR HA 5 TYR H 5.0 1.00E+00 # 6 GLU HA 8 ASN H 5.0 1.00E+00 7 LEU HA 9 ASN H 5.0 1.00E+00 # 7HA IDd in cnnoe 8 ASN HA 10 THR H 5.0 1.00E+00 # 9 ASN HA 11 LYS H 5.0 1.00E+00 # CROWDED, MAYBE PRESENT 10 THR HA 12 LYS H 5.0 1.00E+00 # 11 LYS HA 13 VAL H 5.0 1.00E+00 # 12 LYS HA 14 ALA H 5.0 1.00E+00 # CROWDED, MAYBE PRESENT 13 VAL HA 15 ASN H 5.0 1.00E+00 # #14 ALA HA 16 ALA H 5.0 1.00E+00 # #15 ASN HA 17 PHE H 5.0 1.00E+00 # #16 ALA HA 18 GLY H 5.0 1.00E+00 # PRESENT IN CNNOE # aH(i)-NH(i+3) 7 LEU HA 10 THR H 5.0 1.00E+00 #7HA IDd in cnnoe 8 ASN HA 11 LYS H 5.0 1.00E+00 # CROWDED, MAYBE PRESENT 9 ASN HA 12 LYS H 5.0 1.00E+00 # 10 THR HA 13 VAL H 5.0 1.00E+00 # 11 LYS HA 14 ALA H 5.0 1.00E+00 # 12 LYS HA 15 ASN H 5.0 1.00E+00 # 13 VAL HA 16 ALA H 5.0 1.00E+00 # #14 ALA HA 17 PHE H 5.0 1.00E+00 # #15 ASN HA 18 GLY H 5.0 1.00E+00 # # aH(i)-NH(i+4) 7 LEU HA 11 LYS H 5.0 1.00E+00 # not observed in CNNOE 8 ASN HA 12 LYS H 5.0 1.00E+00 # 9 ASN HA 13 VAL H 5.0 1.00E+00 # 10 THR HA 14 ALA H 5.0 1.00E+00 # 11 LYS HA 15 ASN H 5.0 1.00E+00 # 12 LYS HA 16 ALA H 5.0 1.00E+00 # #13 VAL HA 17 PHE H 5.0 1.00E+00 # #14 ALA HA 18 GLY H 5.0 1.00E+00 # #15 ASN HA 19 LEU H 5.0 1.00E+00 # # aH(i)-bH(i+3) 7 LEU HA 10 THR HB 3.3 1.00E+00 # VERY WEAK 8 ASN HA 11 LYS QB 3.3 1.00E+00 # 10 THR HA 13 VAL HB 3.3 1.00E+00 # 11 LYS HA 14 ALA QB 3.3 1.00E+00 # 12 LYS HA 15 ASN QB 3.3 1.00E+00 # 13 VAL HA 16 ALA QB 3.3 1.00E+00 # #14 ALA HA 17 PHE HB3 3.3 1.00E+00 # #==================================================== # Linker (residues 16-21) #==================================================== 16 ALA H 17 PHE H 3.3 1.00E+00 17 PHE H 18 GLY H 3.3 1.00E+00 18 GLY H 19 LEU H 3.3 1.00E+00 19 LEU H 20 ASN H 3.3 1.00E+00 20 ASN H 21 GLU H 3.3 1.00E+00 21 GLU H 22 GLU H 3.3 1.00E+00 #17 PHE HA 18 GLY H 3.5 1.00E+00 # PRESENT IN CNNOE #18 GLY HA 19 LEU H 3.5 1.00E+00 # PRESENT IN CNNOE #19 LEU HA 20 ASN H 3.5 1.00E+00 # PRESENT IN CNNOE #17 PHE HA 19 LEU H 5.0 1.00E+00 # INTERMOLECULAR, DO NOT USE HERE #=============================== # Helix II (residues 21-41) #=============================== # Sequential NH(i)-NH(i+1) NOEs 22 GLU H 23 ASP H 2.9 1.00E+00 23 ASP H 24 THR H 2.9 1.00E+00 24 THR H 25 ASN H 2.9 1.00E+00 25 ASN H 26 LEU H 2.9 1.00E+00 26 LEU H 27 LEU H 2.9 1.00E+00 27 LEU H 28 ILE H 2.9 1.00E+00 28 ILE H 29 ASN H 2.9 1.00E+00 29 ASN H 30 ALA H 2.9 1.00E+00 30 ALA H 31 VAL H 2.9 1.00E+00 31 VAL H 32 ASP H 2.9 1.00E+00 32 ASP H 33 LEU H 2.9 1.00E+00 33 LEU H 34 ASP H 2.9 1.00E+00 34 ASP H 35 ILE H 2.9 1.00E+00 35 ILE H 36 LYS H 2.9 1.00E+00 36 LYS H 37 ASN H 2.9 1.00E+00 37 ASN H 38 ASN H 2.9 1.00E+00 38 ASN H 39 MET H 2.9 1.00E+00 39 MET H 40 GLN H 2.9 1.00E+00 40 GLN H 41 GLU H 2.9 1.00E+00 # NH(i) - NH(i+2) --- 21 GLU H 23 ASP H 5.0 1.00E+00 22 GLU H 24 THR H 5.0 1.00E+00 23 ASP H 25 ASN H 5.0 1.00E+00 26 LEU H 28 ILE H 5.0 1.00E+00 28 ILE H 30 ALA H 5.0 1.00E+00 30 ALA H 32 ASP H 5.0 1.00E+00 31 VAL H 33 LEU H 5.0 1.00E+00 # Unclear if is peak 32 ASP H 34 ASP H 5.0 1.00E+00 # 32 and 34 same shift 33 LEU H 35 ILE H 5.0 1.00E+00 34 ASP H 36 LYS H 5.0 1.00E+00 35 ILE H 37 ASN H 5.0 1.00E+00 # 34 and 37 same shift # NH(i) -NH(i+3) #20 ASN H 23 ASP H 5.0 1.00E+00 # ENTRIES FOR RESIDUE 20 IN LINKER REGION #21 DOES NOT SEE 24 22 GLU H 25 ASN H 5.0 1.00E+00 #23 DOES NOT SEE 26 #24 DOES NOT SEE 27 #25 ASN H 28 ILE H 5.0 1.00E+00 #26 DOES NOT SEE 29 27 LEU H 30 ALA H 5.0 1.00E+00 # #28 DOES NOT SEE 31 29 ASN H 32 ASP H 5.0 1.00E+00 # # aH(i)-NH(i+1) #20 ASN HA 21 GLU H 5.0 1.00E+00 # 21 GLU HA 22 GLU H 5.0 1.00E+00 # 22 GLU HA 23 ASP H 5.0 1.00E+00 # 23 ASP HA 24 THR H 5.0 1.00E+00 # 24 THR HA 25 ASN H 5.0 1.00E+00 # 25 ASN HA 26 LEU H 5.0 1.00E+00 # 26 LEU HA 27 LEU H 5.0 1.00E+00 # 27 LEU HA 28 ILE H 5.0 1.00E+00 # 28 ILE HA 29 ASN H 5.0 1.00E+00 # 29 ASN HA 30 ALA H 5.0 1.00E+00 # 30 ALA HA 31 VAL H 5.0 1.00E+00 # 31 VAL HA 32 ASP H 5.0 1.00E+00 # 32 ASP HA 33 LEU H 5.0 1.00E+00 # 33 LEU HA 34 ASP H 5.0 1.00E+00 # 34 ASP HA 35 ILE H 5.0 1.00E+00 # 35 ILE HA 36 LYS H 5.0 1.00E+00 # 36 LYS HA 37 ASN H 5.0 1.00E+00 # 37 ASN HA 38 ASN H 5.0 1.00E+00 # 38 ASN HA 39 MET H 5.0 1.00E+00 # 39 MET HA 40 GLN H 5.0 1.00E+00 # 39HA OVLP 40HA #40 GLN HA 41 GLU H 5.0 1.00E+00 # #41 GLU HA 42 ILE H 5.0 1.00E+00 # # aH(i)-NH(i+2) #20 ASN HA 22 GLU H 5.0 1.00E+00 # 21 GLU HA 23 ASP H 5.0 1.00E+00 # 22 GLU HA 24 THR H 5.0 1.00E+00 # 23 ASP HA 25 ASN H 5.0 1.00E+00 # 24 THR HA 26 LEU H 5.0 1.00E+00 # 25 ASN HA 27 LEU H 5.0 1.00E+00 # 26 LEU HA 28 ILE H 5.0 1.00E+00 # 27 LEU HA 29 ASN H 5.0 1.00E+00 # 28 ILE HA 30 ALA H 5.0 1.00E+00 # 29 ASN HA 31 VAL H 5.0 1.00E+00 # 30 ALA HA 32 ASP H 5.0 1.00E+00 # 31 VAL HA 33 LEU H 5.0 1.00E+00 # 32 ASP HA 34 ASP H 5.0 1.00E+00 # 33 LEU HA 35 ILE H 5.0 1.00E+00 # 35 ILE HA 37 ASN H 5.0 1.00E+00 # 36 LYS HA 38 ASN H 5.0 1.00E+00 # 37 ASN HA 39 MET H 5.0 1.00E+00 # #38 ASN HA 40 GLN H 5.0 1.00E+00 # #39 MET HA 41 GLU H 5.0 1.00E+00 # 39HA OVLP 40HA #40 GLN HA 42 ILE H 5.0 1.00E+00 # CROWDED, MAYBE THERE # aH(i)-NH(i+3) #19 LEU HA 22 GLU H 5.0 1.00E+00 # #20 ASN HA 23 ASP H 5.0 1.00E+00 # 21 GLU HA 24 THR H 5.0 1.00E+00 # 22 GLU HA 25 ASN H 5.0 1.00E+00 # 23 ASP HA 26 LEU H 5.0 1.00E+00 # 24 THR HA 27 LEU H 5.0 1.00E+00 # 25 ASN HA 28 ILE H 5.0 1.00E+00 # 26 LEU HA 29 ASN H 5.0 1.00E+00 # 27 LEU HA 30 ALA H 5.0 1.00E+00 # 28 ILE HA 31 VAL H 5.0 1.00E+00 # 29 ASN HA 32 ASP H 5.0 1.00E+00 # 30 ALA HA 33 LEU H 5.0 1.00E+00 # 31 VAL HA 34 ASP H 5.0 1.00E+00 # 32 ASP HA 35 ILE H 5.0 1.00E+00 # 34 ASP HA 37 ASN H 5.0 1.00E+00 # 35 ILE HA 38 ASN H 5.0 1.00E+00 # 36 LYS HA 39 MET H 5.0 1.00E+00 # #38 ASN HA 41 GLU H 5.0 1.00E+00 # 39HA OVLP 40HA #39 MET HA 42 ILE H 5.0 1.00E+00 # CROWDED, MAYBE THERE # aH(i)-NH(i+4) #19 LEU HA 23 ASP H 5.0 1.00E+00 # #20 ASN HA 24 THR H 5.0 1.00E+00 # VERY WEAK 21 GLU HA 25 ASN H 5.0 1.00E+00 # 22 GLU HA 26 LEU H 5.0 1.00E+00 # 23 ASP HA 27 LEU H 5.0 1.00E+00 # 24 THR HA 28 ILE H 5.0 1.00E+00 # #25 ASN HA 29 ASN H 5.0 1.00E+00 # OVLP 28HA #26 LEU HA 30 ALA H 5.0 1.00E+00 # OVLP 27HA 27 LEU HA 31 VAL H 5.0 1.00E+00 # 28 ILE HA 32 ASP H 5.0 1.00E+00 # 29 ASN HA 33 LEU H 5.0 1.00E+00 # 30 ALA HA 34 ASP H 5.0 1.00E+00 # 31 VAL HA 35 ILE H 5.0 1.00E+00 # 33 LEU HA 37 ASN H 5.0 1.00E+00 # 34 ASP HA 38 ASN H 5.0 1.00E+00 # 35 ILE HA 39 MET H 5.0 1.00E+00 # WEAK 38 ASN HA 42 ILE H 5.0 1.00E+00 # # aH(i)-bH(i+3) #19 LEU HA 22 GLU QB 3.3 1.00E+00 # #20 ASN HA 23 ASP QB 3.3 1.00E+00 # VERY WEAK 21 GLU HA 24 THR HB 3.3 1.00E+00 # 22 GLU HA 25 ASN QB 3.3 1.00E+00 # 23 ASP HA 26 LEU HB2 3.3 1.00E+00 # 23 ASP HA 26 LEU HB3 3.3 1.00E+00 # 24 THR HA 27 LEU HB3 3.3 1.00E+00 # 25 ASN HA 28 ILE HB 3.3 1.00E+00 # 26 LEU HA 29 ASN QB 3.3 1.00E+00 # 27 LEU HA 30 ALA QB 3.3 1.00E+00 # 28 ILE HA 31 VAL HB 3.3 1.00E+00 # 29 ASN HA 32 ASP QB 3.3 1.00E+00 # 30 ALA HA 33 LEU QB 3.3 1.00E+00 # VERY WEAK 31 VAL HA 34 ASP QB 3.3 1.00E+00 # 32 ASP HA 35 ILE HB 3.3 1.00E+00 # 33 LEU HA 36 LYS QB 3.3 1.00E+00 # 34 ASP HA 37 ASN QB 3.3 1.00E+00 # 35 ILE HA 38 ASN QB 3.3 1.00E+00 # VERY WEAK 36 LYS HA 39 MET HB2 3.3 1.00E+00 # #37 ASN HA 40 GLN QB 3.3 1.00E+00 # VERY WEAK #38 ASN HA 41 GLU QB 3.3 1.00E+00 # VERY WEAK, CLEARLY IN HMQC INTRAMOLECULAR #39 MET HA 42 ILE HB 3.3 1.00E+00 # #=================================================== # Structurally ambiguous region (residues 41-71) #=================================================== # Sequential NH(i)-NH(i+1) NOEs 41 GLU H 42 ILE H 3.3 1.00E+00 #42 ILE H 43 SER H 3.3 1.00E+00 # ovlp with 63 #43 SER H 44 SER H 3.3 1.00E+00 # weak and unclear #44 SER H 45 GLU H 3.3 1.00E+00 # ovlp with 29 45 GLU H 46 LEU H 3.3 1.00E+00 #46 LEU H 47 GLN H 3.3 1.00E+00 # no pk 47 #47 GLN H 48 GLN H 3.3 1.00E+00 # weak and unclear #48 GLN H 49 SER H 3.3 1.00E+00 # weak and unclear #49 SER H 50 GLU H 3.3 1.00E+00 # weak and unclear #50 GLU H 51 GLN H 3.3 1.00E+00 # no pk 51 #51 GLN H 52 SER H 3.3 1.00E+00 # weak and unclear #52 SER H 53 LYS H 3.3 1.00E+00 # no pk 53 #53 LYS H 54 GLN H 3.3 1.00E+00 # weak and unclear 54 GLN H 55 LYS H 3.3 1.00E+00 #55 LYS H 56 GLN H 3.3 1.00E+00 # pk not found #56 GLN H 57 TYR H 3.3 1.00E+00 # weak and unclear #57 TYR H 58 GLY H 3.3 1.00E+00 # weak and unclear #58 GLY H 59 THR H 3.3 1.00E+00 # no pks in NOESY #59 THR H 60 THR H 3.3 1.00E+00 # no pks in NOESY #60 THR H 61 LEU H 3.3 1.00E+00 # pk not found #61 LEU H 62 GLN H 3.3 1.00E+00 # no pks in NOESY #62 GLN H 63 ASN H 3.3 1.00E+00 # no 63 pk 63 ASN H 64 LEU H 3.3 1.00E+00 64 LEU H 65 ALA H 3.3 1.00E+00 #65 ALA H 66 LYS H 3.3 1.00E+00 # no 66 pk #66 LYS H 67 GLN H 3.3 1.00E+00 # weak and unclear #67 GLN H 68 ASN H 3.3 1.00E+00 # pk not found #68 ASN H 69 ARG H 3.3 1.00E+00 # pk not found #69 ARG H 70 ILE H 3.3 1.00E+00 # pk not found 70 ILE H 71 ILE H 3.3 1.00E+00 #71 ILE H 72 LYS H 3.3 1.00E+00 #CHECK CNNOE FOR 72 # =========================================== # # specific residues (obs from cnnoe) # # =========================================== ##GLU 2 #2 GLU H 2 GLU HA 3.3 1.00e+00 # SELF #2 GLU H 2 GLU QB 3.3 1.00e+00 # SELF #2 GLU H 2 GLU QG 5.0 1.00e+00 # SELF ##THR 3 (SEES UNK ALA?, MULTIPLE UNK PKS, CHECK 38) #3 THR H 2 GLU HA 2.7 1.00e+00 # NEAR #3 THR H 2 GLU QB 3.3 1.00e+00 # NEAR #3 THR H 2 GLU QB 3.3 1.00e+00 # NEAR #3 THR H 3 THR HA 3.3 1.00e+00 # SELF #3 THR H 3 THR HB 3.3 1.00e+00 # SELF #3 THR H 3 THR QG2 3.3 1.00e+00 # SELF #3 THR H 28 ILE HG1 5.0 1.00e+00 # DISTANCE CONTACT #3 THR H 28 ILE QG2 5.0 1.00e+00 # DISTANCE CONTACT #3 THR H 28 ILE QD1 5.0 1.00e+00 # DISTANCE CONTACT #3 THR H 35 ILE HA 5.0 1.00e+00 # ARTIFACT #3 THR H 35 ILE QG2 5.0 1.00e+00 # ARTIFACT #3 THR H 35 ILE QD1 5.0 1.00e+00 # ARTIFACT #3 THR H 37 ASN HB2 3.3 1.00e+00 # ARTIFACT #3 THR H 37 ASN HB3 3.3 1.00e+00 # ARTIFACT #3 THR H 38 ASN HA 2.7 1.00e+00 # ARTIFACT #3 THR H 38 ASN HB2 2.7 1.00e+00 # ARTIFACT #3 THR H 38 ASN HB3 3.3 1.00e+00 # ARTIFACT #THR 3 CCNOE (CG2 shifts the same as THR 24 CG2, however HA and HB pks are distinct) ##3 THR HB 32 ASP HB3 5.0 1.00e+00 # VERY FAINT INTRAMOLECULAR ##LYS 4 #4 LYS H 3 THR HA 3.3 1.00e+00 # NEAR #4 LYS H 3 THR HB 3.3 1.00e+00 # NEAR #4 LYS H 3 THR QG2 3.3 1.00e+00 # NEAR #4 LYS H 4 LYS HA 3.3 1.00e+00 # SELF #4 LYS H 4 LYS QB 3.3 1.00e+00 # SELF #4 LYS H 4 LYS QG 5.0 1.00e+00 # SELF #4 LYS H 4 LYS QD 3.3 1.00e+00 # SELF #LYS 4 CCNOE (4HG OVLPS W/ 42HG12, DISTANCE CONTACT IS ARTIFACT) #4 LYS QG 5 TYR QD 5.0 1.00e+00 # BARELY. NEAR #4 LYS QG 5 TYR QE 5.0 1.00e+00 # NEAR #4 LYS QG 42 ILE HA 3.3 1.00e+00 # ARTIFACT #4 LYS QG 42 ILE HG13 3.3 1.00e+00 # ARTIFACT #4 LYS QG 42 ILE QG2 3.3 1.00e+00 # ARTIFACT #4 LYS QG 42 ILE QD1 3.3 1.00e+00 # ARTIFACT 4 LYS QG 28 ILE QG2 5.0 1.00e+00 # INTRAMOLECULAR 4 LYS QD 28 ILE QD1 5.0 1.00e+00 # INTRAMOLECULAR 4 LYS HB2 32 ASP HB3 5.0 1.00e+00 # INTRAMOLECULAR 4 LYS HB3 32 ASP HB3 5.0 1.00e+00 # INTRAMOLECULAR ##TYR 5 #5 TYR H 3 THR HA 3.3 1.00e+00 # NEAR #5 TYR H 3 THR HB 3.3 1.00e+00 # NEAR #5 TYR H 3 THR QG2 3.3 1.00e+00 # NEAR #5 TYR H 4 LYS HA 2.7 1.00e+00 # NEAR #5 TYR H 4 LYS QB 3.3 1.00e+00 # NEAR #5 TYR H 4 LYS QG 3.3 1.00e+00 # NEAR #5 TYR H 4 LYS QD 3.3 1.00e+00 # NEAR #5 TYR H 5 TYR HA 3.3 1.00e+00 # SELF #5 TYR H 5 TYR QB 3.3 1.00e+00 # SELF #5 TYR H 5 TYR QD 3.3 1.00e+00 # SELF #5 TYR H 5 TYR QE 5.0 1.00e+00 # SELF #TYR 5 CCNOE (ASN15 HA and HB2 shift similarly, some overlap may be present) 5 TYR QD 35 ILE QG2 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTRAMOLECULAR 5 TYR QD 35 ILE QD1 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTRAMOLECULAR 5 TYR QE 7 LEU QD1 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTRAMOLECULAR 5 TYR QE 32 ASP HB2 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTRAMOLECULAR ##5 TYR QE 32 ASP HB3 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTRAMOLECULAR. EXTREMELY WEAK ## 5QD ALSO SEES 32 HB2 AND HB3 THOUGH EXTREMELY WEAKLY 5 TYR QE 35 ILE QG2 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTRAMOLECULAR 5 TYR QE 35 ILE QD1 5.0 1.00e+00 # CONFIRMED RECIPROCAL #5 TYR QE 42 ILE HA 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTERMOLECULAR #5 TYR QE 42 ILE QG2 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTERMOLECULAR V.WEAK #5 TYR QE 42 ILE QD1 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTERMOLECULAR ##GLU 6 #6 GLU H 5 TYR HA 3.3 1.00e+00 # #6 GLU H 5 TYR HB2 3.3 1.00e+00 # #6 GLU H 5 TYR HB3 3.3 1.00e+00 # #6 GLU H 5 TYR QD 3.3 1.00e+00 # #6 GLU H 5 TYR QE 5.0 1.00e+00 # #6 GLU H 6 GLU HA 3.3 1.00e+00 # #6 GLU H 6 GLU QB 3.3 1.00e+00 # #6 GLU H 6 GLU QG 2.7 1.00e+00 # #6 GLU H 38 ASN HA 5.0 1.00e+00 # DISTANCE CONTACT V. FAINT #GLU 6 CCNOE #6 GLU HA 28 ILE QG2 3.3 1.00e+00 # ARTIFACT 6HA OVLP 25HA #6 GLU HA 28 ILE QD1 5.0 1.00e+00 # ARTIFACT 6HA OVLP 25HA #6 GLU HA 32 ASP HB3 3.3 1.00e+00 # DISTANCE CONTACT MAYBE ARTIFACT ##LEU 7 (LOCATION UNK) ##ASN 8 #8 ASN H 7 LEU HA 3.3 1.00e+00 # #8 ASN H 7 LEU HB2 5.0 1.00e+00 # #8 ASN H 7 LEU HB3 5.0 1.00e+00 # #8 ASN H 7 LEU 5.0 1.00e+00 # OTHER 7PKS #8 ASN H 8 ASN HA 3.3 1.00e+00 # #8 ASN H 8 ASN QB 3.3 1.00e+00 # #8 ASN H 9 ASN HB2 3.7 1.00e+00 # #8 ASN H 9 ASN HB3 5.0 1.00e+00 # #8 ASN H 10 THR HB 5.0 1.00e+00 # V. FAINT #8 ASN H 10 THR QG2 5.0 1.00e+00 # #8 ASN H 11 LYS HB3 5.0 1.00e+00 # #8 ASN H 11 LYS QD 3.3 1.00e+00 # #8 ASN H ALA QB 5.0 1.00e+00 # UNK ALANINE #8 ASN H 34 ASP HA 5.0 1.00e+00 # DISTANCE CONTACT V. FAINT #8 ASN H 34 ASP HB3 5.0 1.00e+00 # DISTANCE CONTACT ##ASN 8 NOESY HSQC #8 ASN HD21 27 LEU H 5.0 1.00e+00 # SIDE CHAIN PEAK INTRAMOLECULAR #8 ASN HD22 27 LEU H 5.0 1.00e+00 # SIDE CHAIN PEAK INTRAMOLECULAR #ASN 8 CCNOE #8 ASN HA 32 ASP HB2 3.3 1.00e+00 # VALIDATE PRIOR TO REINTRODUCTION ##ASN 9 #9 ASN H 7 LEU HA 5.0 1.00e+00 # #9 ASN H 8 ASN HA 3.3 1.00e+00 # #9 ASN H 9 ASN HA 3.3 1.00e+00 # #9 ASN H 10 THR HA 5.0 1.00e+00 # #9 ASN H 10 THR HB 5.0 1.00e+00 # #9 ASN H 10 THR QG2 5.0 1.00e+00 # #9 ASN H 11 LYS HB3 5.0 1.00e+00 # OR 12 #9 ASN H 11 LYS QD 3.3 1.00e+00 # OR 12 #9 ASN H 30 ALA HA 5.0 1.00e+00 # DISTANCE CONTACT #9 ASN H 30 ALA QB 5.0 1.00e+00 # DISTANCE CONTACT ##ASN 9 NOESY HSQC #9 ASN HD21 26 LEU H 5.0 1.00e+00 # SIDE CHAIN PEAK INTERMOLECULAR? #9 ASN HD22 26 LEU H 5.0 1.00e+00 # SIDE CHAIN PEAK INTERMOLECULAR? #9 ASN HD21 27 LEU H 5.0 1.00e+00 # SIDE CHAIN PEAK INTERMOLECULAR? #9 ASN HD22 27 LEU H 5.0 1.00e+00 # SIDE CHAIN PEAK INTERMOLECULAR? #ASN 9 CCNOE (Caution 9HA shifts similar to 32HA) #9 ASN HA 30 ALA QB 5.0 1.00e+00 # DISTANCE CONTACT #9 ASN HA 32 ASP HB2 5.0 1.00e+00 # DISTANCE CONTACT CONFIRM PRIOR TO REINTRODUCTION #9 ASN HA 32 ASP HB3 5.0 1.00e+00 # DISTANCE CONTACT CONFIRM PRIOR TO REINTRODUCTION #9 ASN HA 35 ILE HB 3.3 1.00e+00 # DISTANCE CONTACT #9 ASN HA 35 ILE HG12 3.3 1.00e+00 # DISTANCE CONTACT #9 ASN HA 35 ILE QG2 3.3 1.00e+00 # DISTANCE CONTACT #9 ASN HA 35 ILE QD1 5.0 1.00e+00 # DISTANCE CONTACT #9 ASN HA 36 LYS HB3 5.0 1.00e+00 # DISTANCE CONTACT #9 ASN HA 36 LYS QD 5.0 1.00e+00 # DISTANCE CONTACT #9 ASN HB2 30 ALA HA 5.0 1.00e+00 # DISTANCE CONTACT INTERMOLECULAR #9 ASN HB2 30 ALA QB 3.3 1.00e+00 # DISTANCE CONTACT INTERMOLECULAR #9 ASN HB2 34 ASP HA 5.0 1.00e+00 # DISTANCE CONTACT #9 ASN HB2 36 LYS HB3 5.0 1.00e+00 # DISTANCE CONTACT #9 ASN HB3 30 ALA QB 5.0 1.00e+00 # DISTANCE CONTACT ##THR 10 #10 THR H 7 LEU HA 5.0 1.00e+00 # #10 THR H 7 LEU QB 5.0 1.00e+00 # V. FAINT #10 THR H 7 LEU 5.0 1.00e+00 # OTHER 7PKS #10 THR H 8 ASN QB 5.0 1.00e+00 # #10 THR H 9 ASN HA 3.3 1.00e+00 # #10 THR H 9 ASN HB2 5.0 1.00e+00 # #10 THR H 9 ASN HB3 5.0 1.00e+00 # #10 THR H 10 THR HA 3.3 1.00e+00 # #10 THR H 10 THR HB 3.3 1.00e+00 # #10 THR H 10 THR QG2 3.3 1.00e+00 # #10 THR H 11 LYS QB 5.0 1.00e+00 # #10 THR H 11 LYS QD 5.0 1.00e+00 # #10 THR H 13 VAL QG2 3.3 1.00e+00 # POSSIBLE ID #10 THR H 14 ALA QB 3.3 1.00e+00 # OFF PK #10 THR H 30 ALA HA 5.0 1.00e+00 # DISTANCE CONTACT #10 THR H 31 VAL HA 5.0 1.00e+00 # DISTANCE CONTACT INTERMOLECULAR ##THR 10 NOESY HSQC #10 THR HG1 31 VAL H 5.0 1.00e+00 # SIDE CHAIN PEAK INTERMOLECULAR #10 THR HG1 34 ASP H 5.0 1.00e+00 # SIDE CHAIN PEAK INTERMOLECULAR #THR 10 CCNOE (CONFIRMED VAL IS NOT 31) #10 THR HA 13 VAL HB 5.0 1.00e+00 # #10 THR HA 13 VAL QG1 5.0 1.00e+00 # #10 THR HA 13 VAL QG2 5.0 1.00e+00 # #10 THR HA 14 ALA QB 5.0 1.00e+00 # #10 THR QG2 14 ALA QB 3.3 1.00e+00 # ##LYS 11 #11 LYS H 10 THR HA 3.3 1.00e+00 # #11 LYS H 10 THR HB 3.3 1.00e+00 # #11 LYS H 10 THR QG2 3.3 1.00e+00 # #11 LYS H 11 LYS HA 3.3 1.00e+00 # #11 LYS H 11 LYS HB2 3.3 1.00e+00 # #11 LYS H 11 LYS HB3 3.3 1.00e+00 # #11 LYS H 11 LYS QD 3.3 1.00e+00 # #11 LYS H 12 LYS HA 5.0 1.00e+00 # CROWDED #11 LYS H 14 ALA QB 5.0 1.00e+00 # 11 LYS H 28 ILE QG2 5.0 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION 11 LYS H 28 ILE QD1 5.0 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #11 LYS H 35 ILE QG2 2.7 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #11 LYS H 35 ILE QD1 3.3 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #LYS 11 CCNOE ##LYS 12 #12 LYS H 10 THR HA 5.0 1.00e+00 # #12 LYS H 10 THR QG2 5.0 1.00e+00 # #12 LYS H 11 LYS HA 3.3 1.00e+00 # #12 LYS H 11 LYS HG2 5.0 1.00e+00 # #12 LYS H 11 LYS HG3 5.0 1.00e+00 # #12 LYS H 12 LYS HA 3.3 1.00e+00 # #12 LYS H 12 LYS HB2 3.3 1.00e+00 # #12 LYS H 12 LYS HB3 3.3 1.00e+00 # #12 LYS H 12 LYS HG2 5.0 1.00e+00 # #12 LYS H 12 LYS HG3 5.0 1.00e+00 # #12 LYS H 12 LYS QD 3.3 1.00e+00 # #12 LYS H 13 VAL HA 5.0 1.00e+00 # #12 LYS H 13 VAL QG1 5.0 1.00e+00 # #12 LYS H 13 VAL QG2 5.0 1.00e+00 # #12 LYS H 14 ALA QB 5.0 1.00e+00 # #12 LYS H 15 ASN QB 5.0 1.00e+00 # ##VAL 13 #13 VAL H 10 THR HA 5.0 1.00e+00 # #13 VAL H 10 THR HB 5.0 1.00e+00 # #13 VAL H 10 THR QG2 3.3 1.00e+00 # #13 VAL H 11 LYS HA 5.0 1.00e+00 # #13 VAL H 11 LYS HB2 5.0 1.00e+00 # #13 VAL H 12 LYS HA 3.3 1.00e+00 # #13 VAL H 12 LYS HB2 5.0 1.00e+00 # #13 VAL H 12 LYS HB3 5.0 1.00e+00 # #13 VAL H 13 VAL HA 3.3 1.00e+00 # #13 VAL H 13 VAL HB 3.3 1.00e+00 # #13 VAL H 13 VAL QG1 3.3 1.00e+00 # #13 VAL H 13 VAL QG2 3.3 1.00e+00 # #13 VAL H 14 ALA HA 5.0 1.00e+00 # #13 VAL H 14 ALA QB 3.3 1.00e+00 # #13 VAL H 15 ASN QB 5.0 1.00e+00 # #VAL 13 CCNOE (13qg2 interaction with 17 unclear, ovlp w/ 19qd1) #13 VAL HA 10 THR HA 5.0 1.00e+00 # #13 VAL HA 10 THR HB 5.0 1.00e+00 # #13 VAL H 10 THR HB 5.0 1.00e+00 # ##ALA 14 #14 ALA H 10 THR HA 5.0 1.00e+00 # #14 ALA H 10 THR QG2 3.3 1.00e+00 # #14 ALA H 11 LYS HA 3.3 1.00e+00 # #14 ALA H 11 LYS QB 3.3 1.00e+00 # OR 12 #14 ALA H 11 LYS HG2 5.0 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #14 ALA H 11 LYS HG3 5.0 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #14 ALA H 13 VAL HA 3.3 1.00e+00 # #14 ALA H 13 VAL HB 3.3 1.00e+00 # #14 ALA H 13 VAL QG1 3.3 1.00e+00 # #14 ALA H 13 VAL QG2 3.3 1.00e+00 # #14 ALA H 14 ALA HA 3.3 1.00e+00 # #14 ALA H 14 ALA QB 3.3 1.00e+00 # #14 ALA H 15 ASN QB 3.3 1.00e+00 # #ALA 14 CCNOE #14 ALA QB 11 LYS HA 5.0 1.00e+00 # #14 ALA QB 13 VAL QG1 5.0 1.00e+00 # CONFIRMED INTRAMOLECULAR #14 ALA QB 13 VAL QG2 5.0 1.00e+00 # CONFIRMED INTRAMOLECULAR 14 ALA QB 24 THR QG2 5.0 1.00e+00 # CONFIRMED INTRAMOLECULAR 14 ALA QB 27 LEU QD1 5.0 1.00e+00 # CONFIRMED INTRAMOLECULAR 14 ALA QB 27 LEU QD2 5.0 1.00e+00 # CONFIRMED INTRAMOLECULAR ##ASN 15 #15 ASN H 11 LYS HA 5.0 1.00e+00 # #15 ASN H 11 LYS QB 5.0 1.00e+00 # OR 12 #15 ASN H 11 LYS QD 5.0 1.00e+00 # OR 12 #15 ASN H 12 LYS HA 3.3 1.00e+00 # #15 ASN H 13 VAL HA 3.3 1.00e+00 # #15 ASN H 13 VAL QG1 5.0 1.00e+00 # #15 ASN H 13 VAL QG2 5.0 1.00e+00 # #15 ASN H 14 ALA HA 3.3 1.00e+00 # #15 ASN H 14 ALA QB 3.3 1.00e+00 # OVLP 16QB #15 ASN H 15 ASN HA 3.3 1.00e+00 # #15 ASN H 15 ASN QB 2.7 1.00e+00 # #15 ASN H 16 ALA HA 5.0 1.00e+00 # #15 ASN H 16 ALA QB 5.0 1.00e+00 # OVLP 14QB #ASN 15 CCNOE 15 ASN HA 24 THR QG2 5.0 1.00e+00 # INTRAMOLECULAR 15 ASN QB 21 GLU HA 5.0 1.00e+00 # INTRAMOLECULAR ##ALA 16 #16 ALA H 12 LYS HA 5.0 1.00e+00 # #16 ALA H 12 LYS QB 5.0 1.00e+00 # #16 ALA H 12 LYS QD 5.0 1.00e+00 # #16 ALA H 13 VAL HA 3.3 1.00e+00 # #16 ALA H 13 VAL HB 5.0 1.00e+00 # #16 ALA H 13 VAL QG1 5.0 1.00e+00 # #16 ALA H 13 VAL QG2 5.0 1.00e+00 # #16 ALA H 14 ALA HA 5.0 1.00e+00 # #16 ALA H 15 ASN HA 3.3 1.00e+00 # #16 ALA H 15 ASN QB 2.7 1.00e+00 # #16 ALA H 16 ALA HA 3.3 1.00e+00 # #16 ALA H 16 ALA QB 2.7 1.00e+00 # #16 ALA H 17 PHE QD 5.0 1.00e+00 # ##PHE 17 #17 PHE H 13 VAL HA 5.0 1.00e+00 # #17 PHE H 13 VAL QG1 5.0 1.00e+00 # #17 PHE H 13 VAL QG2 5.0 1.00e+00 # #17 PHE H 14 ALA HA 3.3 1.00e+00 # #17 PHE H 15 ASN HA 5.0 1.00e+00 # CROWDED #17 PHE H 15 ASN QB 5.0 1.00e+00 # #17 PHE H 16 ALA HA 3.3 1.00e+00 # #17 PHE H 16 ALA QB 2.7 1.00e+00 # #17 PHE H 17 PHE HA 3.3 1.00e+00 # #17 PHE H 17 PHE HB2 2.7 1.00e+00 # #17 PHE H 17 PHE HB3 2.7 1.00e+00 # #17 PHE H 17 PHE QD 3.3 1.00e+00 # #17 PHE H 17 PHE QE 5.0 1.00e+00 # #17 PHE H 18 GLY QA 5.0 1.00e+00 # #17 PHE H 19 LEU HB2 5.0 1.00e+00 # INTERMOLECULAR #17 PHE H 19 LEU HG 3.3 1.00e+00 # INTERMOLECULAR #17 PHE H 19 LEU QD1 3.3 1.00e+00 # INTERMOLECULAR #17 PHE H 19 LEU QD2 3.3 1.00e+00 # INTERMOLECULAR #PHE 17 CCNOE #17 PHE HA 19 LEU QD1 3.3 1.00e+00 # INTERMOLECULAR #17 PHE HA 19 LEU QD2 5.0 1.00e+00 # INTERMOLECULAR #17 PHE HB2 19 LEU QD1 5.0 1.00e+00 # INTERMOLECULAR #17 PHE HB2 19 LEU QD2 5.0 1.00e+00 # INTERMOLECULAR #17 PHE HB3 19 LEU QD1 5.0 1.00e+00 # INTERMOLECULAR #17 PHE HB3 19 LEU QD2 5.0 1.00e+00 # INTERMOLECULAR #17 PHE QD 19 LEU QD1 5.0 1.00e+00 # INTERMOLECULAR #17 PHE QD 19 LEU QD2 5.0 1.00e+00 # INTERMOLECULAR #17 PHE QE 19 LEU HB3 5.0 1.00e+00 # INTERMOLECULAR #17 PHE QE 19 LEU QD1 5.0 1.00e+00 # INTERMOLECULAR #17 PHE QE 19 LEU QD2 5.0 1.00e+00 # INTERMOLECULAR ##GLY 18 #18 GLY H 14 ALA HA 5.0 1.00e+00 # #18 GLY H 15 ASN HA 5.0 1.00e+00 # #18 GLY H 15 ASN QB 5.0 1.00e+00 # #18 GLY H 16 ALA HA 3.3 1.00e+00 # #18 GLY H 16 ALA QB 5.0 1.00e+00 # #18 GLY H 17 PHE HA 4.0 1.00e+00 # #18 GLY H 17 PHE HB2 3.3 1.00e+00 # #18 GLY H 17 PHE HB3 3.3 1.00e+00 # #18 GLY H 17 PHE QD 3.3 1.00e+00 # #18 GLY H 18 GLY QA 2.7 1.00e+00 # #18 GLY H 19 LEU HB2 5.0 1.00e+00 # #18 GLY H 19 LEU HG 5.0 1.00e+00 # #18 GLY H 19 LEU QD1 3.3 1.00e+00 # #18 GLY H 19 LEU QD2 3.3 1.00e+00 # ##LEU 19 #19 LEU H 14 ALA HA 5.0 1.00e+00 # #19 LEU H 15 ASN HA 5.0 1.00e+00 # #19 LEU H 15 ASN QB 5.0 1.00e+00 # #19 LEU H 16 ALA QB 5.0 1.00e+00 # #19 LEU H 17 PHE HA 5.0 1.00e+00 # #19 LEU H 17 PHE HB2 5.0 1.00e+00 # #19 LEU H 17 PHE HB3 5.0 1.00e+00 # #19 LEU H 17 PHE QD 5.0 1.00e+00 # #19 LEU H 18 GLY QA 3.3 1.00e+00 # #19 LEU H 19 LEU HA 3.3 1.00e+00 # #19 LEU H 19 LEU HB2 3.3 1.00e+00 # #19 LEU H 19 LEU HB3 5.0 1.00e+00 # #19 LEU H 19 LEU HG 2.7 1.00e+00 # #19 LEU H 19 LEU QD1 2.7 1.00e+00 # #19 LEU H 19 LEU QD2 2.7 1.00e+00 # #LEU 19 CCNOE (WARNING !!! 19QD1 OVLP 13QG2) #19 LEU QD1 17 PHE HA 5.0 1.00e+00 # INTERMOLECULAR #19 LEU QD1 17 PHE HB2 5.0 1.00e+00 # INTERMOLECULAR #19 LEU QD1 17 PHE HB3 5.0 1.00e+00 # INTERMOLECULAR #19 LEU QD1 17 PHE QD 5.0 1.00e+00 # INTERMOLECULAR #19 LEU QD1 17 PHE QE 5.0 1.00e+00 # INTERMOLECULAR #19 LEU QD2 23 ASP HB2 5.0 1.00e+00 # INTRAMOLECULAR #19 LEU QD2 23 ASP HB3 5.0 1.00e+00 # INTRAMOLECULAR ##ASN 20 #20 ASN H 16 ALA QB 5.0 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #20 ASN H 19 LEU HA 2.7 1.00e+00 # #20 ASN H 19 LEU HB2 3.3 1.00e+00 # #20 ASN H 19 LEU HB3 3.3 1.00e+00 # #20 ASN H 19 LEU HG 5.0 1.00e+00 # #20 ASN H 19 LEU QD1 3.3 1.00e+00 # #20 ASN H 19 LEU QD2 2.7 1.00e+00 # #20 ASN H 20 ASN HA 3.3 1.00e+00 # #20 ASN H 20 ASN HB2 3.3 1.00e+00 # CONFIRM IN TOCSY #20 ASN H 20 ASN HB3 3.3 1.00e+00 # CONFIRM IN TOCSY #20 ASN H 21 GLU QB 5.0 1.00e+00 # #ASN 20 CCNOE #20 ASN HB2 19 LEU HG 5.0 1.00e+00 # #20 ASN HB2 19 LEU QD1 5.0 1.00e+00 # #20 ASN HB2 19 LEU QD2 3.3 1.00e+00 # ##GLU 21 #21 GLU H 20 ASN HA 3.3 1.00e+00 # #21 GLU H 20 ASN HB2 5.0 1.00e+00 # CONFIRM IN TOCSY #21 GLU H 20 ASN HB3 3.3 1.00e+00 # CONFIRM IN TOCSY #21 GLU H 21 GLU HA 3.3 1.00e+00 # #21 GLU H 21 GLU HB2 3.3 1.00e+00 # #21 GLU H 21 GLU HB3 3.3 1.00e+00 # #21 GLU H 21 GLU QG 2.7 1.00e+00 # OR 22QG ##GLU 22 (UNK ILE IS OVLP WITH ILE42) #22 GLU H 20 ASN HA 3.3 1.00e+00 # #22 GLU H 20 ASN HB2 3.3 1.00e+00 # CONFIRM IN TOCSY #22 GLU H 20 ASN HB3 3.3 1.00e+00 # CONFIRM IN TOCSY #22 GLU H 21 GLU HA 3.3 1.00e+00 # #22 GLU H 21 GLU QB 2.7 1.00e+00 # #22 GLU H 21 GLU QG 2.7 1.00e+00 # OR 22QG #22 GLU H 22 GLU HA 3.3 1.00e+00 # #22 GLU H 22 GLU QB 2.7 1.00e+00 # CONFIRM IN TOCSY #22 GLU H 22 GLU QG 2.7 1.00e+00 # OR 22QG #22 GLU H 24 THR QG2 5.0 1.00e+00 # ##ASP 23 #23 ASP H 19 LEU HA 5.0 1.00e+00 # #23 ASP H 19 LEU HB2 5.0 1.00e+00 # #23 ASP H 19 LEU HB3 5.0 1.00e+00 # #23 ASP H 19 LEU QD1 5.0 1.00e+00 # #23 ASP H 19 LEU QD2 3.3 1.00e+00 # #23 ASP H 20 ASN HA 5.0 1.00e+00 # #23 ASP H 20 ASN HB2 5.0 1.00e+00 # CONFIRM IN TOCSY #23 ASP H 20 ASN HB3 5.0 1.00e+00 # CONFIRM IN TOCSY #23 ASP H 21 GLU HA 5.0 1.00e+00 # #23 ASP H 22 GLU HA 3.3 1.00e+00 # #23 ASP H 22 GLU QB 2.7 1.00e+00 # #23 ASP H 22 GLU QG 2.7 1.00e+00 # #23 ASP H 23 ASP HA 3.3 1.00e+00 # #23 ASP H 23 ASP HB2 2.7 1.00e+00 # #23 ASP H 23 ASP HB3 2.7 1.00e+00 # #23 ASP H 24 THR HA 5.0 1.00e+00 # #23 ASP H 24 THR HB 5.0 1.00e+00 # #23 ASP H 24 THR QG2 5.0 1.00e+00 # #23 ASP H 25 ASN HB3 5.0 1.00e+00 # OVLP W/ 24HB3 #23 ASP H 26 LEU HB2 5.0 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #23 ASP H 26 LEU HG 5.0 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #23 ASP H 26 LEU QD1 3.3 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #ASP 23 CCNOE #23 ASP HA 19 LEU HG 3.3 1.00e+00 # #23 ASP HA 19 LEU QD1 5.0 1.00e+00 # #23 ASP HA 19 LEU QD2 3.3 1.00e+00 # #23 ASP HB3 19 LEU QD1 5.0 1.00e+00 # #23 ASP HB3 19 LEU QD2 3.3 1.00e+00 # ##THR 24 #24 THR H 14 ALA QB 5.0 1.00e+00 # INTERMOLECULAR #24 THR H 21 GLU HA 5.0 1.00e+00 # #24 THR H 22 GLU HA 3.3 1.00e+00 # #24 THR H 22 GLU QB 3.3 1.00e+00 # #24 THR H 22 GLU QG 3.3 1.00e+00 # #24 THR H 23 ASP HA 3.3 1.00e+00 # #24 THR H 23 ASP HB2 5.0 1.00e+00 # #24 THR H 23 ASP HB3 5.0 1.00e+00 # #24 THR H 24 THR HA 3.3 1.00e+00 # #24 THR H 24 THR HB 3.3 1.00e+00 # #24 THR H 24 THR QG2 2.7 1.00e+00 # #24 THR H 25 ASN HA 5.0 1.00e+00 # #24 THR H 25 ASN HB2 3.3 1.00e+00 # #24 THR H 25 ASN HB3 3.3 1.00e+00 # #24 THR H 26 LEU HG 5.0 1.00e+00 # #24 THR H 26 LEU QD1 5.0 1.00e+00 # OR 27QD1 #24 THR H 27 LEU HB3 3.3 1.00e+00 # #24 THR H 28 ILE HA 5.0 1.00e+00 # #24 THR H 28 ILE QG2 5.0 1.00e+00 # #24 THR H 28 ILE QD1 5.0 1.00e+00 # #THR 24 CCNOE #24 THR QG2 14 ALA HA 5.0 1.00e+00 # INTRAMOLECULAR REDUNDANT #24 THR QG2 14 ALA QB 5.0 1.00e+00 # INTRAMOLECULAR REDUNDANT ##ASN 25 #25 ASN H 21 GLU HA 5.0 1.00e+00 # V. FAINT #25 ASN H 22 GLU HA 3.3 1.00e+00 # #25 ASN H 22 GLU QB 3.3 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #25 ASN H 22 GLU QG 3.3 1.00e+00 # #25 ASN H 23 ASP HA 5.0 1.00e+00 # #25 ASN H 24 THR HA 3.3 1.00e+00 # #25 ASN H 24 THR HB 5.0 1.00e+00 # #25 ASN H 24 THR QG2 2.7 1.00e+00 # #25 ASN H 25 ASN HA 3.3 1.00e+00 # #25 ASN H 25 ASN HB2 2.7 1.00e+00 # #25 ASN H 25 ASN HB3 2.7 1.00e+00 # #25 ASN H 26 LEU HA 3.3 1.00e+00 # OR 27HA CONFIRM PRIOR TO REINTRODUCTION #25 ASN H 26 LEU HB2 3.3 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #25 ASN H 26 LEU HB3 3.3 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #25 ASN H 26 LEU HG 3.3 1.00e+00 # #25 ASN H 26 LEU QD1 3.3 1.00e+00 # OR 27QD1 CONFIRM PRIOR TO REINTRODUCTION #25 ASN H 26 LEU QD2 3.3 1.00e+00 # #25 ASN H 27 LEU HB2 5.0 1.00e+00 # #25 ASN H 27 LEU HB3 5.0 1.00e+00 # #25 ASN H 28 ILE HA 5.0 1.00e+00 # #25 ASN H 28 ILE QG2 5.0 1.00e+00 # #25 ASN H 28 ILE QD1 5.0 1.00e+00 # #ASN 25 CCNOE (25HB2 and 25HB3 shift like some from 20 and 35) #25 ASN HA 28 ILE HB 5.0 1.00e+00 # #25 ASN HA 28 ILE QG1 5.0 1.00e+00 # #25 ASN HA 28 ILE QG2 5.0 1.00e+00 # #25 ASN HA 28 ILE QD1 5.0 1.00e+00 # #25 ASN HB2 22 GLU HA 3.3 1.00e+00 # #25 ASN HB2 22 GLU QB 5.0 1.00e+00 # #25 ASN HB2 22 GLU QG 5.0 1.00e+00 # #25 ASN HB3 22 GLU HA 5.0 1.00e+00 # #25 ASN HB3 22 GLU QB 5.0 1.00e+00 # #25 ASN HB3 22 GLU QG 5.0 1.00e+00 # ##LEU 26 (SEES UNK ALA QB) #26 LEU H 22 GLU HA 3.3 1.00e+00 # CROWDED #26 LEU H 22 GLU QB 3.3 1.00e+00 # #26 LEU H 22 GLU QG 3.3 1.00e+00 # #26 LEU H 23 ASP HA 3.3 1.00e+00 # #26 LEU H 24 THR HA 5.0 1.00e+00 # #26 LEU H 24 THR QG2 4.0 1.00e+00 # #26 LEU H 25 ASN HA 3.3 1.00e+00 # #26 LEU H 25 ASN HB2 2.7 1.00e+00 # #26 LEU H 25 ASN HB3 2.7 1.00e+00 # #26 LEU H 26 LEU HA 3.3 1.00e+00 # #26 LEU H 26 LEU HB2 3.3 1.00e+00 # #26 LEU H 26 LEU HB3 3.3 1.00e+00 # #26 LEU H 26 LEU HG 2.7 1.00e+00 # #26 LEU H 26 LEU QD1 2.7 1.00e+00 # #26 LEU H 26 LEU QD2 3.3 1.00e+00 # #26 LEU H 27 LEU HB2 5.0 1.00e+00 # #26 LEU H 27 LEU HB3 5.0 1.00e+00 # #26 LEU H 28 ILE QG1 5.0 1.00e+00 # OFF PK #26 LEU H 28 ILE QG2 5.0 1.00e+00 # OFF PK #26 LEU H 28 ILE QD1 5.0 1.00e+00 # OFF PK ##LEU 27 (SEES UNK ALA QB) #27 LEU H 24 THR HA 5.0 1.00e+00 # #27 LEU H 24 THR HB 5.0 1.00e+00 # TOO FAR #27 LEU H 24 THR QG2 5.0 1.00e+00 # #27 LEU H 25 ASN HA 3.3 1.00e+00 # #27 LEU H 25 ASN HB2 3.3 1.00e+00 # #27 LEU H 25 ASN HB3 3.3 1.00e+00 # #26 LEU H 26 LEU HA 3.3 1.00e+00 # OVLP #26 LEU H 26 LEU HB2 3.3 1.00e+00 # #26 LEU H 26 LEU HB3 3.3 1.00e+00 # #27 LEU H 26 LEU HG 3.3 1.00e+00 # #27 LEU H 26 LEU QD1 3.3 1.00e+00 # OR 27QD1 #27 LEU H 26 LEU QD2 5.0 1.00e+00 # OR 27QD2 #27 LEU H 27 LEU HA 3.3 1.00e+00 # #27 LEU H 27 LEU HB2 3.3 1.00e+00 # #27 LEU H 27 LEU HB3 3.3 1.00e+00 # #27 LEU H 28 ILE HA 5.0 1.00e+00 # #27 LEU H 28 ILE HB 5.0 1.00e+00 # #27 LEU H 28 ILE QG2 3.3 1.00e+00 # #27 LEU H 28 ILE QD1 5.0 1.00e+00 # #LEU 27 CCNOE #27 LEU HA 42 ILE QG2 5.0 1.00e+00 # ARTIFACT. 27HA OVLP 40HA #27 LEU HA 42 ILE QD1 3.3 1.00e+00 # ARTIFACT. 27HA OVLP 40HA #27 LEU HB3 28 ILE QG2 5.0 1.00e+00 # #27 LEU HG 28 ILE QG2 5.0 1.00e+00 # #27 LEU HG 28 ILE QD1 5.0 1.00e+00 # #27 LEU HG 42 ILE QD1 5.0 1.00e+00 # DISTANCE CONTACT ##ILE 28 #28 ILE H 24 THR HA 5.0 1.00e+00 # #28 ILE H 25 ASN HA 3.3 1.00e+00 # OVLP 29HA #28 ILE H 25 THR QB 5.0 1.00e+00 # OVLP 29QB #28 ILE H 27 LEU HA 3.3 1.00e+00 # #28 ILE H 27 LEU HB2 3.3 1.00e+00 # #28 ILE H 27 LEU HB3 3.3 1.00e+00 # #28 ILE H 27 LEU HG 5.0 1.00e+00 # #28 ILE H 27 LEU QD1 5.0 1.00e+00 # #28 ILE H 27 LEU QD2 5.0 1.00e+00 # #28 ILE H 28 ILE HA 3.3 1.00e+00 # #28 ILE H 28 ILE HB 2.7 1.00e+00 # #28 ILE H 28 ILE QG1 5.0 1.00e+00 # #28 ILE H 28 ILE QG2 3.3 1.00e+00 # #28 ILE H 28 ILE QD1 5.0 1.00e+00 # #28 ILE H 29 ASN HA 5.0 1.00e+00 # OVLP 25HA #28 ILE H 29 ASN QB 5.0 1.00e+00 # OVLP 25QB #28 ILE H 30 ALA QB 5.0 1.00e+00 # #28 ILE H 32 ASP QB 5.0 1.00e+00 # #ILE 28 CCNOE #28 ILE QD1 11 LYS HA 3.3 1.00e+00 # DISTANCE CONTACT #28 ILE QD1 10 THR HB 5.0 1.00e+00 # RECIPROCAL INTRA OR INTER-? 28 ILE QG1 32 ASP QB 5.0 1.00e+00 # INTRAMOLECULAR 28 ILE QD1 32 ASP QB 5.0 1.00e+00 # INTRAMOLECULAR ##ASN 29 (HSQC OVLP W/ 44) #29 ASN H 26 LEU HG 5.0 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #29 ASN H 27 LEU HA 3.3 1.00e+00 # #29 ASN H 28 ILE HA 3.3 1.00e+00 # #29 ASN H 28 ILE HB 5.0 1.00e+00 # #29 ASN H 28 ILE QG1 5.0 1.00e+00 # #29 ASN H 28 ILE QG2 3.3 1.00e+00 # #29 ASN H 28 ILE QD1 5.0 1.00e+00 # #29 ASN H 29 ASN HA 3.3 1.00e+00 # #29 ASN H 29 ASN QB 2.7 1.00e+00 # #29 ASN H 30 ALA HA 5.0 1.00e+00 # #29 ASN H 30 ALA QB 5.0 1.00e+00 # #29 ASN H 32 ASP QB 5.0 1.00e+00 # ##ALA 30 #30 ALA H 9 ASN HB3 5.0 1.00e+00 # DISTANCE CONTACT #30 ALA H 10 THR QG2 3.3 1.00e+00 # DISTANCE CONTACT #30 ALA H 26 LEU HG 5.0 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #30 ALA H 27 LEU HA 3.3 1.00e+00 # #30 ALA H 27 LEU HG 5.0 1.00e+00 # #30 ALA H 27 LEU QD1 5.0 1.00e+00 # #30 ALA H 27 LEU QD2 5.0 1.00e+00 # #30 ALA H 28 ILE HA 5.0 1.00e+00 # #30 ALA H 28 ILE QG2 5.0 1.00e+00 # #30 ALA H 28 ILE QD1 5.0 1.00e+00 # #30 ALA H 29 ASN HA 3.3 1.00e+00 # #30 ALA H 29 ASN QB 2.7 1.00e+00 # #30 ALA H 30 ALA HA 3.3 1.00e+00 # #30 ALA H 30 ALA QB 2.7 1.00e+00 # #30 ALA H 31 VAL HA 5.0 1.00e+00 # #30 ALA H 31 VAL HB 5.0 1.00e+00 # #30 ALA H 31 VAL QG1 5.0 1.00e+00 # CONFIRM VS VAL #30 ALA H 31 VAL QG2 5.0 1.00e+00 # CONFIRM VS VAL #30 ALA H 32 ASP QB 5.0 1.00e+00 # #30 ALA H 33 LEU QB 5.0 1.00e+00 # #ALA 30 CCNOE #30 ALA HA 9 ASN HB2 5.0 1.00e+00 # DISTANCE CONTACT #30 ALA HA 9 ASN HB3 5.0 1.00e+00 # DISTANCE CONTACT #30 ALA HA 33 LEU HB2 3.3 1.00e+00 # #30 ALA HA 33 LEU HB3 3.3 1.00e+00 # #30 ALA HA 33 LEU HG 3.3 1.00e+00 # #30 ALA HA 33 LEU QD1 3.3 1.00e+00 # #30 ALA HA 33 LEU QD2 5.0 1.00e+00 # #30 ALA QB 9 ASN HA 5.0 1.00e+00 # DISTANCE CONTACT DUPLICATE #30 ALA QB 9 ASN HB2 3.3 1.00e+00 # DISTANCE CONTACT DUPLICATE #30 ALA QB 9 ASN HB3 3.3 1.00e+00 # DISTANCE CONTACT #30 ALA QB 33 LEU HB2 5.0 1.00e+00 # #30 ALA QB 33 LEU HG 5.0 1.00e+00 # #30 ALA QB 33 LEU QD2 2.7 1.00e+00 # ##VAL 31 #31 VAL H 10 THR H 5.0 1.00e+00 # INTERMOLECULAR #31 VAL H 10 THR HA 5.0 1.00e+00 # INTERMOLECULAR #31 VAL H 10 THR HG1 5.0 1.00e+00 # THR 10OH INTERMOLECULAR #31 VAL H 10 THR QG2 5.0 1.00e+00 # DISTANCE CONTACT INTERMOLECULAR #31 VAL H 29 ASN HB2 5.0 1.00e+00 # #31 VAL H 30 ALA HA 5.0 1.00e+00 # #31 VAL H 30 ALA QB 5.0 1.00e+00 # #31 VAL H 31 VAL HA 3.3 1.00e+00 # #31 VAL H 31 VAL HB 3.3 1.00e+00 # #31 VAL H 31 VAL QG1 3.3 1.00e+00 # CONFIRM VS VAL #31 VAL H 31 VAL QG2 3.3 1.00e+00 # CONFIRM VS VAL #31 VAL H 32 ASP HA 5.0 1.00e+00 # #31 VAL H 32 ASP QB 5.0 1.00e+00 # #31 VAL H 33 LEU QB 5.0 1.00e+00 # #VAL 31 CCNOE #31 VAL HB 7 LEU QD1 5.0 1.00e+00 # INTERMOLECULAR #31 VAL HB 10 THR HG2 5.0 1.00e+00 # INTERMOLECULAR #31 VAL HB 28 ILE HA 5.0 1.00e+00 ## aH(i)-bH(i+3) #31 VAL QG1 28 ILE HA 5.0 1.00e+00 # HELIX ##ASP 32 #32 ASP H 28 ILE HA 5.0 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #32 ASP H 28 ILE QG1 5.0 1.00e+00 # #32 ASP H 28 ILE QG2 5.0 1.00e+00 # #32 ASP H 28 ILE QD1 5.0 1.00e+00 # #32 ASP H 29 ASN HA 5.0 1.00e+00 # #32 ASP H 29 ASN QB 3.3 1.00e+00 # OFF PK. ASN 9QB? #32 ASP H 30 ALA HA 5.0 1.00e+00 # #32 ASP H 30 ALA QB 3.3 1.00e+00 # #32 ASP H 31 VAL HA 3.3 1.00e+00 # #32 ASP H 31 VAL HB 3.3 1.00e+00 # #32 ASP H 31 VAL QG1 3.3 1.00e+00 # CONFIRM VS VAL #32 ASP H 31 VAL QG2 3.3 1.00e+00 # CONFIRM VS VAL #32 ASP H 32 ASP HA 3.3 1.00e+00 # #32 ASP H 32 ASP QB 2.7 1.00e+00 # #32 ASP H 33 LEU HA 5.0 1.00e+00 # OVLP W/ 32HA #32 ASP H 33 LEU HB2 5.0 1.00e+00 # #32 ASP H 33 LEU HB3 3.3 1.00e+00 # #32 ASP H 33 LEU HG 3.3 1.00e+00 # #32 ASP H 34 ASP HA 5.0 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #32 ASP H 34 ASP HB2 5.0 1.00e+00 # #32 ASP H 34 ASP HB3 5.0 1.00e+00 # #ASP 32 CCNOE (MAYBE SEES LYS12 QB AND QD?) #32 ASP HA 8 ASN QB 5.0 1.00e+00 # DISTANCE CONTACT #32 ASP HA 9 ASN HB2 5.0 1.00e+00 # DISTANCE CONTACT #32 ASP HA 9 ASN HB3 5.0 1.00e+00 # DISTANCE CONTACT #32 ASP HA 30 ALA QB 5.0 1.00e+00 # #32 ASP HA 35 ILE HB 5.0 1.00e+00 # INTERMOLECULAR #32 ASP HA 35 ILE QG2 5.0 1.00e+00 # INTERMOLECULAR #32 ASP HA 35 ILE QD1 3.3 1.00e+00 # INTERMOLECULAR #32 ASP HA 36 LYS HB2 5.0 1.00e+00 # #32 ASP HA 36 LYS HB3 3.3 1.00e+00 # #32 ASP HA 36 LYS QD 3.3 1.00e+00 # #32 ASP HB2 28 ILE QG2 5.0 1.00e+00 # #32 ASP HB2 28 ILE QD1 5.0 1.00e+00 # #32 ASP HB2 36 LYS QD 3.3 1.00e+00 # #32 ASP HB3 36 LYS QD 5.0 1.00e+00 # ##LEU 33 (COMPARE PEAKS HERE VS 8, 9, 10) #33 LEU H 9 ASN H 5.0 1.00e+00 # DISTANCE CONTACT #33 LEU H 9 ASN QB 3.3 1.00e+00 # CONFIRM VS 9QB #33 LEU H 28 ILE HA 3.3 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #33 LEU H 28 ILE QG2 5.0 1.00e+00 # #33 LEU H 29 ASN HA 3.3 1.00e+00 # OR ? ASN #33 LEU H 30 ALA HA 3.3 1.00e+00 # #33 LEU H 30 ALA QB 3.3 1.00e+00 # #33 LEU H 31 VAL HA 5.0 1.00e+00 # #33 LEU H 32 ASP HA 3.3 1.00e+00 # #33 LEU H 32 ASP QB 2.7 1.00e+00 # #33 LEU H 33 LEU HA 3.3 1.00e+00 # #33 LEU H 33 LEU HB2 2.7 1.00e+00 # #33 LEU H 33 LEU HB3 2.7 1.00e+00 # #33 LEU H 33 LEU HG 3.3 1.00e+00 # #33 LEU H 33 LEU QD1 3.3 1.00e+00 # CONFIRM ID #33 LEU H 33 LEU QD2 3.3 1.00e+00 # CONFIRM ID #33 LEU H 34 ASP HA 5.0 1.00e+00 # #33 LEU H 34 ASP HB3 5.0 1.00e+00 # #LEU 33 CCNOE #33 LEU HA 36 LYS HB3 3.3 1.00e+00 # #33 LEU HA 36 LYS QD 3.3 1.00e+00 # #33 LEU HG 11 LYS HG3 3.3 1.00e+00 # ARTIFACT #33 LEU HG 13 VAL HA 5.0 1.00e+00 # ARTIFACT #33 LEU HG 13 VAL HB 3.3 1.00e+00 # ARTIFACT #33 LEU HG 13 VAL QG2 5.0 1.00e+00 # ARTIFACT #33 LEU QD1 10 THR HA 5.0 1.00e+00 # ARTIFACT #33 LEU QD1 11 LYS HG2 3.3 1.00e+00 # ARTIFACT #33 LEU QD1 13 VAL HA 3.3 1.00e+00 # ARTIFACT #33 LEU QD1 13 VAL HB 3.3 1.00e+00 # ARTIFACT #33 LEU QD1 13 VAL QG2 3.3 1.00e+00 # ARTIFACT #33 LEU QD1 30 ALA QB 3.3 1.00e+00 # #33 LEU QD2 11 LYS HG2 5.0 1.00e+00 # ARTIFACT #33 LEU QD2 13 VAL HA 5.0 1.00e+00 # ARTIFACT #33 LEU QD2 13 VAL HB 3.3 1.00e+00 # ARTIFACT #33 LEU QD2 13 VAL QG2 3.3 1.00e+00 # ARTIFACT #33 LEU QD2 30 ALA QB 3.3 1.00e+00 # ##ASP 34 (COMPARE PEAKS HERE VS 7, 8, 9, 10) #34 ASP H 7 LEU HA 5.0 1.00e+00 # DISTANCE CONTACT V. FAINT #34 ASP H 9 ASN H 3.3 1.00e+00 # DISTANCE CONTACT #34 ASP H 10 THR H 3.3 1.00e+00 # DISTANCE CONTACT #34 ASP H 30 ALA HA 3.3 1.00e+00 # #34 ASP H 30 ALA QB 3.3 1.00e+00 # #34 ASP H 31 VAL HA 5.0 1.00e+00 # #34 ASP H 31 VAL HB 5.0 1.00e+00 # #34 ASP H 32 ASP QB 5.0 1.00e+00 # #34 ASP H 33 LEU HA 3.3 1.00e+00 # #34 ASP H 33 LEU HB2 3.3 1.00e+00 # #34 ASP H 33 LEU HB3 3.3 1.00e+00 # #34 ASP H 34 ASP HA 3.3 1.00e+00 # #34 ASP H 34 ASP HB2 3.3 1.00e+00 # #34 ASP H 34 ASP HB3 3.3 1.00e+00 # #34 ASP H 35 ILE HA 5.0 1.00e+00 # #34 ASP H 35 ILE HB 5.0 1.00e+00 # #34 ASP H 35 ILE HG12 5.0 1.00e+00 # #34 ASP H 35 ILE HG13 5.0 1.00e+00 # #34 ASP H 35 ILE QG2 3.3 1.00e+00 # #34 ASP H 35 ILE QD1 3.3 1.00e+00 # #ASP 34 CCNOE #34 ASP HA 9 ASN HA 5.0 1.00e+00 # DISTANCE CONTACT #34 ASP HA 5.0 1.00e+00 # #34 ASP HA 5.0 1.00e+00 # #34 ASP HB2 31 VAL HA 5.0 1.00e+00 # #34 ASP HB3 31 VAL HA 5.0 1.00e+00 # #34 ASP HB3 8 ASN QB 5.0 1.00e+00 # DISTANCE CONTACT #34 ASP HB3 38 ASN HA 5.0 1.00e+00 # 34HB3 OVLP 38HB3 ##ILE 35 #35 ILE H 31 VAL HA 5.0 1.00e+00 # #35 ILE H 32 ASP QB 5.0 1.00e+00 # #35 ILE H 34 ASP HA 3.3 1.00e+00 # #35 ILE H 34 ASP HB2 3.3 1.00e+00 # #35 ILE H 34 ASP HB3 3.3 1.00e+00 # #35 ILE H 35 ILE HA 3.3 1.00e+00 # #35 ILE H 35 ILE HB 3.3 1.00e+00 # #35 ILE H 35 ILE HG12 2.7 1.00e+00 # #35 ILE H 35 ILE HG13 3.3 1.00e+00 # #35 ILE H 35 ILE QG2 2.7 1.00e+00 # #35 ILE H 35 ILE QD1 2.7 1.00e+00 # #35 ILE H 36 LYS HB3 3.3 1.00e+00 # #ILE 35 CCNOE #35 ILE HB 9 ASN HA 3.3 1.00e+00 # DISTANCE CONTACT DUPLICATE #35 ILE QG2 9 ASN HA 3.3 1.00e+00 # DISTANCE CONTACT ### QG2 ALSO SEES 5QD AND QE INTRAMOLECULARLY. #35 ILE QD1 9 ASN HA 3.3 1.00e+00 # DISTANCE CONTACT ## QD1 ALSO SEES 5QD AND QE INTRAMOLECULARLY. ##LYS 36 #36 LYS H 8 ASN QB 5.0 1.00e+00 # DISTANCE CONTACT #36 LYS H 9 ASN HB2 3.3 1.00e+00 # DISTANCE CONTACT #36 LYS H 10 THR HA 3.3 1.00e+00 # DISTANCE CONTACT CONFIRM PRIOR TO REINTRODUCTION #36 LYS H 10 THR HB 3.3 1.00e+00 # DISTANCE CONTACT CONFIRM PRIOR TO REINTRODUCTION #36 LYS H 10 THR QG2 3.3 1.00e+00 # DISTANCE CONTACT CONFIRM PRIOR TO REINTRODUCTION #36 LYS H 35 ILE HA 3.3 1.00e+00 # #36 LYS H 35 ILE HB 3.3 1.00e+00 # #36 LYS H 35 ILE HG12 5.0 1.00e+00 # CROWDED, OVLP 36QD #36 LYS H 35 ILE HG13 5.0 1.00e+00 # #36 LYS H 35 ILE QG2 2.7 1.00e+00 # #36 LYS H 35 ILE QD1 3.3 1.00e+00 # #36 LYS H 36 LYS HA 3.3 1.00e+00 # #36 LYS H 36 LYS HB2 5.0 1.00e+00 # #36 LYS H 36 LYS HB3 3.3 1.00e+00 # #36 LYS H 36 LYS QG 3.3 1.00e+00 # #36 LYS H 36 LYS QD 3.3 1.00e+00 # ##ASN 37 #37 ASN H 35 ILE HA 5.0 1.00e+00 # #37 ASN H 35 ILE QG2 5.0 1.00e+00 # #37 ASN H 35 ILE QD1 5.0 1.00e+00 # #37 ASN H 36 LYS HA 3.3 1.00e+00 # #37 ASN H 36 LYS HB2 5.0 1.00e+00 # #37 ASN H 36 LYS HB3 5.0 1.00e+00 # #37 ASN H 36 LYS QG 3.3 1.00e+00 # #37 ASN H 36 LYS QD 3.3 1.00e+00 # #37 ASN H 37 ASN HA 3.3 1.00e+00 # #37 ASN H 37 ASN HB2 3.3 1.00e+00 # #37 ASN H 37 ASN HB3 3.3 1.00e+00 # #37 ASN H 38 ASN HA 5.0 1.00e+00 # #37 ASN H 38 ASN HB3 5.0 1.00e+00 # ##ASN 38 #38 ASN H 35 ILE HA 5.0 1.00e+00 # #38 ASN H 35 ILE QG2 5.0 1.00e+00 # #38 ASN H 36 LYS HA 5.0 1.00e+00 # #38 ASN H 36 LYS QG 5.0 1.00e+00 # #38 ASN H 37 ASN HA 3.3 1.00e+00 # #38 ASN H 37 ASN HB2 3.3 1.00e+00 # #38 ASN H 37 ASN HB3 3.3 1.00e+00 # #38 ASN H 38 ASN HA 3.3 1.00e+00 # SELF #38 ASN H 38 ASN HB2 3.3 1.00e+00 # SELF #38 ASN H 38 ASN HB3 3.3 1.00e+00 # SELF #38 ASN H 39 MET HA 5.0 1.00e+00 # #38 ASN H 39 MET HB2 5.0 1.00e+00 # OVLP W/ 36HB2 #38 ASN H 39 MET HB3 5.0 1.00e+00 # OVLP W/ 36HB3 #38 ASN H 42 ILE QG2 5.0 1.00e+00 # #38 ASN H 42 ILE QD1 5.0 1.00e+00 # #ASN 38 CCNOE #38 ASN HA 41 GLU QB 5.0 1.00e+00 ## aH(i)-bH(i+3) #38 ASN HA 41 GLU QG 5.0 1.00e+00 # #38 ASN HB2 41 GLU QB 5.0 1.00e+00 # #38 ASN HB2 41 GLU QG 5.0 1.00e+00 # ##MET 39 #39 MET H 35 ILE QG2 5.0 1.00e+00 # #39 MET H 36 LYS HA 5.0 1.00e+00 # #39 MET H 37 ASN HA 5.0 1.00e+00 # #39 MET H 37 ASN QB 5.0 1.00e+00 # #39 MET H 38 ASN HA 3.3 1.00e+00 # #39 MET H 38 ASN HB2 3.3 1.00e+00 # #39 MET H 38 ASN HB3 3.3 1.00e+00 # #39 MET H 39 MET HA 3.3 1.00e+00 # SELF #39 MET H 39 MET HB2 2.7 1.00e+00 # SELF #39 MET H 39 MET HB3 2.7 1.00e+00 # SELF #39 MET H 40 GLN HA 5.0 1.00e+00 # OVLP W/ 39HA #39 MET H 40 GLN QB 5.0 1.00e+00 # #39 MET H 42 ILE QG2 5.0 1.00e+00 # #39 MET H 42 ILE QD1 5.0 1.00e+00 # ##GLN 40 #40 GLN H 39 MET HA 5.0 1.00e+00 # #40 GLN H 39 MET HB2 5.0 1.00e+00 # #40 GLN H 39 MET HB3 3.3 1.00e+00 # #40 GLN H 40 GLN HA 3.3 1.00e+00 # SELF #40 GLN H 40 GLN QB 2.7 1.00e+00 # SELF #40 GLN H 42 ILE QG2 5.0 1.00e+00 # ##GLU 41 #41 GLU H 38 ASN HA 5.0 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #41 GLU H 40 GLN HA 5.0 1.00e+00 # OVLP W/ 40HA #41 GLU H 40 GLN QB 2.7 1.00e+00 # #41 GLU H 40 GLN QG 3.3 1.00e+00 # #41 GLU H 41 GLU HA 3.3 1.00e+00 # SELF #41 GLU H 41 GLU QB 2.7 1.00e+00 # SELF #41 GLU H 41 GLU QG 2.7 1.00e+00 # SELF #41 GLU H 42 ILE HA 3.3 1.00e+00 # #41 GLU H 42 ILE HB 5.0 1.00e+00 # #41 GLU H 42 ILE HG12 3.3 1.00e+00 # #41 GLU H 42 ILE HG13 5.0 1.00e+00 # #41 GLU H 42 ILE QG2 5.0 1.00e+00 # #41 GLU H 42 ILE QD1 5.0 1.00e+00 # ##ILE 42 (HSQC OVLP W/ 22 AND 63) #42 ILE H 40 GLN QG 5.0 1.00e+00 # #42 ILE H 41 GLU HA 3.3 1.00e+00 # #42 ILE H 41 GLU HG 2.7 1.00e+00 # #42 ILE H 42 ILE HA 3.3 1.00e+00 # SELF #42 ILE H 42 ILE HB 2.7 1.00e+00 # SELF #42 ILE H 42 ILE HG12 3.3 1.00e+00 # SELF #42 ILE H 42 ILE HG13 3.3 1.00e+00 # SELF #42 ILE H 42 ILE QG2 2.7 1.00e+00 # SELF #42 ILE H 42 ILE QD1 2.7 1.00e+00 # SELF #ILE 42 CCNOE ##42 ILE QD1 5 TYR QD 5.0 1.00e+00 # INTERMOLECULAR V.VEAK #42 ILE QD1 5 TYR QE 5.0 1.00e+00 # INTERMOLECULAR #42 ILE QD1 35 ILE HA 5.0 1.00e+00 # INTERMOLECULAR #42 ILE QD1 39 MET HA 5.0 1.00e+00 # INTERMOLECULAR #42 ILE QD1 42 ILE HB 5.0 1.00e+00 # INTERMOLECULAR #42 ILE QD1 35 ILE QG2 5.0 1.00e+00 # INTERMOLECULAR ##SER 43 #43 SER H 41 GLU HB 5.0 1.00e+00 # #43 SER H 42 ILE HA 2.7 1.00e+00 # #43 SER H 42 ILE HB 3.3 1.00e+00 # #43 SER H 42 ILE HG12 5.0 1.00e+00 # #43 SER H 42 ILE QG2 3.3 1.00e+00 # #43 SER H 42 ILE QD1 5.0 1.00e+00 # #43 SER H 43 SER HA 3.3 1.00e+00 # SELF #43 SER H 43 SER QB 3.3 1.00e+00 # SELF #43 SER H 45 GLU HA 3.3 1.00e+00 # #SER 43 CCNOE #43 SER HA 42 ILE QG2 3.3 1.00e+00 # #43 SER HA 42 ILE QD1 5.0 1.00e+00 # ##SER 44 (HSQC OVLP W/ 29) #44 SER H 44 SER HA 3.3 1.00e+00 # OVLP W/ 43HA #44 SER H 44 SER QB 3.3 1.00e+00 # OVLP W/ 43QB ##GLU 45 (SEES UNK ALA) #45 GLU H 44 SER HA 3.3 1.00e+00 # OVLP W/ 43HA #45 GLU H 44 SER QB 3.3 1.00e+00 # OVLP W/ 43HA #45 GLU H 45 GLU HA 3.3 1.00e+00 # SELF #45 GLU H 45 GLU QB 2.7 1.00e+00 # SELF #45 GLU H 45 GLU HG2 3.3 1.00e+00 # SELF #45 GLU H 45 GLU HG3 3.3 1.00e+00 # SELF #45 GLU H 46 LEU HA 5.0 1.00e+00 # #45 GLU H 46 LEU QB 5.0 1.00e+00 # #45 GLU H 46 LEU QD1 5.0 1.00e+00 # #45 GLU H 46 LEU QD2 5.0 1.00e+00 # ##LEU 46 (SEES UNK ALA) #46 LEU H 43 SER HA 3.3 1.00e+00 # HELICAL #46 LEU H 43 SER QB 3.3 1.00e+00 # HELICAL #46 LEU H 45 GLU HA 3.3 1.00e+00 # #46 LEU H 45 GLU QB 2.7 1.00e+00 # #46 LEU H 45 GLU QG 3.3 1.00e+00 # #46 LEU H 46 LEU HA 3.3 1.00e+00 # #46 LEU H 46 LEU QB 2.7 1.00e+00 # #46 LEU H 46 LEU HG 2.7 1.00e+00 # #46 LEU H 46 LEU QD1 2.7 1.00e+00 # #46 LEU H 46 LEU QD2 3.3 1.00e+00 # #46 LEU H 47 GLN QG 3.3 1.00e+00 # #LEU 46 CCNOE #46 LEU QB 43 SER HA 5.0 1.00e+00 # HELICAL #46 LEU QB 43 SER QB 5.0 1.00e+00 # HELICAL ##GLN 47 (SEES UNK ALA AND 2 UNK ILE) #47 GLN H 44 SER HA 3.3 1.00e+00 # #47 GLN H 44 SER QB 3.3 1.00e+00 # #47 GLN H 45 GLU QG 5.0 1.00e+00 # #47 GLN H 46 LEU HA 3.3 1.00e+00 # #47 GLN H 46 LEU QB 2.7 1.00e+00 # #47 GLN H 46 LEU QG 3.3 1.00e+00 # #47 GLN H 46 LEU QD1 3.3 1.00e+00 # #47 GLN H 47 GLN HA 3.3 1.00e+00 # OVLP 48HA #47 GLN H 47 GLN QB 2.7 1.00e+00 # #47 GLN H 47 GLN QG 3.3 1.00e+00 # ##GLN 48 (MULTIPLE UNIDENTIFIED PKS IN CNNOE) #48 GLN H 48 GLN HA 3.3 1.00e+00 # OVLP 47HA #48 GLN H 48 GLN QB 3.3 1.00e+00 # OVLP 47QB #48 GLN H 48 GLN QG 3.3 1.00e+00 # OVLP 47QG ##SER 49 (ALL PKS VERY WEAK) #49 SER H 48 GLN HA 5.0 1.00e+00 # #49 SER H 49 SER HA 5.0 1.00e+00 # #49 SER H 49 SER QB 3.3 1.00e+00 # ##GLU 50 (CNNOE FAIRLY WEAK) #50 GLU H 49 SER HA 5.0 1.00e+00 # #50 GLU H 49 SER QB 5.0 1.00e+00 # #50 GLU H 50 GLU HA 5.0 1.00e+00 # #50 GLU H 50 GLU QB 3.3 1.00e+00 # #50 GLU H 50 GLU QG 5.0 1.00e+00 # ##GLN 51 (OTHER UNK PKS, NOT ALL ACCOUNTED FOR BY NEARBY 31, 48, AND 62. SEES UNK ALA?) #51 GLN H 50 GLU HA 3.3 1.00e+00 # #51 GLN H 50 GLU QB 5.0 1.00e+00 # #51 GLN H 50 GLU QB 3.3 1.00e+00 # #51 GLN H 51 GLN HA 3.3 1.00e+00 # #51 GLN H 51 GLN QB 3.3 1.00e+00 # #51 GLN H 51 GLN QG 5.0 1.00e+00 # ##SER 52 (MULTIPLE UNIDENTIFIED PKS, POSSIBLY OVLP HSQC PK17) #52 SER H 50 GLU HA 5.0 1.00e+00 # #52 SER H 52 SER QB 3.3 1.00e+00 # #52 SER H 54 GLN HA 5.0 1.00e+00 # ##LYS 53 (SEES A LEU) #53 LYS H 52 SER HA 5.0 1.00e+00 # #53 LYS H 52 SER QB 5.0 1.00e+00 # ##GLN 54 (MULTIPLE UNIDENTIFIED PKS, MANY OVLP HSQC 5, 25, or 36) #54 GLN H 53 LYS HA 3.3 1.00e+00 # #54 GLN H 53 LYS QB 5.0 1.00e+00 # #54 GLN H 54 GLN HA 3.3 1.00e+00 # #54 GLN H 54 GLN QB 3.3 1.00e+00 # #54 GLN H 54 GLN QG 3.3 1.00e+00 # ##LYS 55 (LOCATION UNK) ##GLN 56 (OVLP WITH 57 AND 25) #56 GLN H 55 LYS QB 5.0 1.00e+00 # #56 GLN H 56 GLN HA 3.3 1.00e+00 # #56 GLN H 56 GLN QB 2.7 1.00e+00 # ##TYR 57 (HSQC OVLP WITH 56 AND ALSO 25) ##GLY 58 (NO PKS IN CNNOE) ##THR 59 (NO PKS IN CNNOE) ##THR 60 (LOCATION UNK) ##LEU 61 #61 LEU H 60 THR HA 3.3 1.00e+00 # #61 LEU H 60 THR HB 5.0 1.00e+00 # #61 LEU H 61 LEU HA 3.3 1.00e+00 # #61 LEU H 61 LEU QB 2.7 1.00e+00 # #61 LEU H 61 LEU HG 3.3 1.00e+00 # #61 LEU H 61 LEU QD1 5.0 1.00e+00 # ##GLN 62 (HSQC OVLP W/ MANY PKS) #62 GLN H 61 LEU HA 3.3 1.00e+00 # #62 GLN H 61 LEU QB 5.0 1.00e+00 # #62 GLN H 61 LEU HG 5.0 1.00e+00 # #62 GLN H 61 LEU QD1 3.3 1.00e+00 # #62 GLN H 62 GLN HA 3.3 1.00e+00 # #62 GLN H 62 GLN QB 2.7 1.00e+00 # #62 GLN H 62 GLN QG 2.7 1.00e+00 # ##ASN 63 (HSQC OVLP W/ 42) #63 ASN H 63 ASN HA 5.0 1.00e+00 # #63 ASN H 63 ASN QB 5.0 1.00e+00 # #63 ASN H 64 LEU HA 3.3 1.00e+00 # #63 ASN H 64 LEU QB 5.0 1.00e+00 # #63 ASN H 64 LEU QD1 3.3 1.00e+00 # ##LEU 64 #64 LEU H 63 ASN HA 3.3 1.00e+00 # #64 LEU H 63 ASN QB 5.0 1.00e+00 # #64 LEU H 64 LEU HA 3.3 1.00e+00 # #64 LEU H 64 LEU QB 2.7 1.00e+00 # #64 LEU H 64 LEU HG 3.3 1.00e+00 # #64 LEU H 64 LEU QD1 3.3 1.00e+00 # #64 LEU H 65 ALA HA 3.3 1.00e+00 # #64 LEU H 65 ALA QB 3.3 1.00e+00 # ##ALA 65 #65 ALA H 64 LEU HA 3.3 1.00e+00 # #65 ALA H 64 LEU QB 3.3 1.00e+00 # #65 ALA H 64 LEU HG 5.0 1.00e+00 # #65 ALA H 64 LEU QD1 5.0 1.00e+00 # #65 ALA H 65 ALA HA 5.0 1.00e+00 # #65 ALA H 65 ALA QB 3.3 1.00e+00 # ##LYS 66 #66 LYS H 65 ALA HA 5.0 1.00e+00 # #66 LYS H 65 ALA QB 5.0 1.00e+00 # #66 LYS H 66 LYS HA 3.3 1.00e+00 # #66 LYS H 66 LYS QB 3.3 1.00e+00 # #66 LYS H 66 LYS QD 3.3 1.00e+00 # ##GLN 67 (LOCATION UNK) ##ASN 68 (LOCATION UNK) ##ARG 69 (LOCATION UNK) ##ILE 70 #70 ILE H 69 ARG HA 3.3 1.00e+00 # #70 ILE H 69 ARG QB 3.3 1.00e+00 # #70 ILE H 70 ILE HA 3.3 1.00e+00 # #70 ILE H 70 ILE HB 3.3 1.00e+00 # #70 ILE H 70 ILE HG12 5.0 1.00e+00 # #70 ILE H 70 ILE HG13 5.0 1.00e+00 # #70 ILE H 70 ILE QG2 3.3 1.00e+00 # #70 ILE H 70 ILE QD1 5.0 1.00e+00 # ##ILE 71 #71 ILE H 70 ILE HA 3.3 1.00e+00 # #71 ILE H 70 ILE HB 3.3 1.00e+00 # #71 ILE H 70 ILE HG12 3.3 1.00e+00 # #71 ILE H 70 ILE HG13 3.3 1.00e+00 # #71 ILE H 71 ILE HA 3.3 1.00e+00 # #71 ILE H 71 ILE HB 3.3 1.00e+00 # #71 ILE H 71 ILE HG12 3.3 1.00e+00 # #71 ILE H 71 ILE HG13 3.3 1.00e+00 # #71 ILE H 71 ILE QG2 3.3 1.00e+00 # #71 ILE H 71 ILE QD1 3.3 1.00e+00 # ##LYS 72 (LOCATION UNK) ##################### CHAIN B IS RESIDUE NUMBERS 174 THROUGH 244 ############## #========================================= # Helix I (residues 3-16) #========================================= # # NH(i)-NH(i+1) 175 THR H 176 LYS H 3.3 1.00E+00 # 176 LYS H 177 TYR H 3.3 1.00E+00 177 TYR H 178 GLU H 3.3 1.00E+00 # residue 7 unknown location 178 GLU H 179 LEU H 2.9 1.00E+00 # 7 was not found in HSQC 179 LEU H 180 ASN H 2.9 1.00E+00 # 7 was not found in HSQC 180 ASN H 181 ASN H 2.9 1.00E+00 181 ASN H 182 THR H 2.9 1.00E+00 182 THR H 183 LYS H 2.9 1.00E+00 183 LYS H 184 LYS H 2.9 1.00E+00 # residue 36 is nearby, unlabeled peaks belong to it 184 LYS H 185 VAL H 2.9 1.00E+00 185 VAL H 186 ALA H 2.9 1.00E+00 # helix 1 continues, location of loop unclear 186 ALA H 187 ASN H 2.9 1.00E+00 187 ASN H 188 ALA H 2.9 1.00E+00 # NH(i)-NH(i+2) 175 THR H 177 TYR H 5.0 1.00E+00 180 ASN H 182 THR H 5.0 1.00E+00 181 ASN H 183 LYS H 5.0 1.00E+00 184 LYS H 186 ALA H 5.0 1.00E+00 185 VAL H 187 ASN H 5.0 1.00E+00 #14 ALA H 16 ALA H 5.0 1.00E+00 # 16pk ovlp 13pk, but 16pk sees back to 14pk #15 ASN H 17 PHE H 5.0 1.00E+00 # PRESENT IN NOESY # NH(i)-NH(i+3) # aH(i)-NH(i+1) CNNOE 174 GLU HA 175 THR H 5.0 1.00E+00 # 175 THR HA 176 LYS H 5.0 1.00E+00 # 176 LYS HA 177 TYR H 5.0 1.00E+00 # 177 TYR HA 178 GLU H 5.0 1.00E+00 # 179 LEU HA 180 ASN H 5.0 1.00E+00 # 7HA IDd in cnnoe 180 ASN HA 181 ASN H 5.0 1.00E+00 # 181 ASN HA 182 THR H 5.0 1.00E+00 # 182 THR HA 183 LYS H 5.0 1.00E+00 # 183 LYS HA 184 LYS H 5.0 1.00E+00 # 184 LYS HA 185 VAL H 5.0 1.00E+00 # 185 VAL HA 186 ALA H 5.0 1.00E+00 # 186 ALA HA 187 ASN H 5.0 1.00E+00 # 187 ASN HA 188 ALA H 5.0 1.00E+00 # #16 ALA HA 189 PHE H 5.0 1.00E+00 # PRESENT IN CNNOE # aH(i)-NH(i+2) 175 THR HA 177 TYR H 5.0 1.00E+00 # 178 GLU HA 180 ASN H 5.0 1.00E+00 179 LEU HA 181 ASN H 5.0 1.00E+00 # 7HA IDd in cnnoe 180 ASN HA 182 THR H 5.0 1.00E+00 # 181 ASN HA 183 LYS H 5.0 1.00E+00 # CROWDED, MAYBE PRESENT 182 THR HA 184 LYS H 5.0 1.00E+00 # 183 LYS HA 185 VAL H 5.0 1.00E+00 # 184 LYS HA 186 ALA H 5.0 1.00E+00 # CROWDED, MAYBE PRESENT 185 VAL HA 187 ASN H 5.0 1.00E+00 # #14 ALA HA 16 ALA H 5.0 1.00E+00 # #15 ASN HA 17 PHE H 5.0 1.00E+00 # #16 ALA HA 18 GLY H 5.0 1.00E+00 # PRESENT IN CNNOE # aH(i)-NH(i+3) 179 LEU HA 182 THR H 5.0 1.00E+00 #7HA IDd in cnnoe 180 ASN HA 183 LYS H 5.0 1.00E+00 # CROWDED, MAYBE PRESENT 181 ASN HA 184 LYS H 5.0 1.00E+00 # 182 THR HA 185 VAL H 5.0 1.00E+00 # 183 LYS HA 186 ALA H 5.0 1.00E+00 # 184 LYS HA 187 ASN H 5.0 1.00E+00 # 185 VAL HA 188 ALA H 5.0 1.00E+00 # #14 ALA HA 17 PHE H 5.0 1.00E+00 # #15 ASN HA 18 GLY H 5.0 1.00E+00 # # aH(i)-NH(i+4) 179 LEU HA 183 LYS H 5.0 1.00E+00 #7HA IDd in cnnoe 180 ASN HA 184 LYS H 5.0 1.00E+00 # 181 ASN HA 185 VAL H 5.0 1.00E+00 # 182 THR HA 186 ALA H 5.0 1.00E+00 # 183 LYS HA 187 ASN H 5.0 1.00E+00 # 184 LYS HA 188 ALA H 5.0 1.00E+00 # #13 VAL HA 17 PHE H 5.0 1.00E+00 # #14 ALA HA 18 GLY H 5.0 1.00E+00 # #15 ASN HA 19 LEU H 5.0 1.00E+00 # # aH(i)-bH(i+3) 179 LEU HA 182 THR HB 3.3 1.00E+00 # VERY WEAK 180 ASN HA 183 LYS QB 3.3 1.00E+00 # 182 THR HA 185 VAL HB 3.3 1.00E+00 # 183 LYS HA 186 ALA QB 3.3 1.00E+00 # 184 LYS HA 187 ASN QB 3.3 1.00E+00 # 185 VAL HA 188 ALA QB 3.3 1.00E+00 # #14 ALA HA 17 PHE HB3 3.3 1.00E+00 # #==================================================== # Linker (residues 16-21) #==================================================== 188 ALA H 189 PHE H 3.3 1.00E+00 189 PHE H 190 GLY H 3.3 1.00E+00 190 GLY H 191 LEU H 3.3 1.00E+00 191 LEU H 192 ASN H 3.3 1.00E+00 192 ASN H 193 GLU H 3.3 1.00E+00 193 GLU H 194 GLU H 3.3 1.00E+00 #17 PHE HA 18 GLY H 3.5 1.00E+00 # PRESENT IN CNNOE #18 GLY HA 19 LEU H 3.5 1.00E+00 # PRESENT IN CNNOE #19 LEU HA 20 ASN H 3.5 1.00E+00 # PRESENT IN CNNOE #17 PHE HA 19 LEU H 5.0 1.00E+00 # INTERMOLECULAR, DO NOT USE HERE #=============================== # Helix II (residues 21-41) #=============================== # Sequential NH(i)-NH(i+1) NOEs 193 GLU H 194 GLU H 2.9 1.00E+00 194 GLU H 195 ASP H 2.9 1.00E+00 195 ASP H 196 THR H 2.9 1.00E+00 196 THR H 197 ASN H 2.9 1.00E+00 197 ASN H 198 LEU H 2.9 1.00E+00 198 LEU H 199 LEU H 2.9 1.00E+00 199 LEU H 200 ILE H 2.9 1.00E+00 200 ILE H 201 ASN H 2.9 1.00E+00 201 ASN H 202 ALA H 2.9 1.00E+00 202 ALA H 203 VAL H 2.9 1.00E+00 203 VAL H 204 ASP H 2.9 1.00E+00 204 ASP H 205 LEU H 2.9 1.00E+00 205 LEU H 206 ASP H 2.9 1.00E+00 206 ASP H 207 ILE H 2.9 1.00E+00 207 ILE H 208 LYS H 2.9 1.00E+00 208 LYS H 209 ASN H 2.9 1.00E+00 209 ASN H 210 ASN H 2.9 1.00E+00 210 ASN H 211 MET H 2.9 1.00E+00 211 MET H 212 GLN H 2.9 1.00E+00 212 GLN H 213 GLU H 2.9 1.00E+00 # NH(i) - NH(i+2) --- 193 GLU H 195 ASP H 5.0 1.00E+00 194 GLU H 196 THR H 5.0 1.00E+00 195 ASP H 197 ASN H 5.0 1.00E+00 198 LEU H 200 ILE H 5.0 1.00E+00 200 ILE H 202 ALA H 5.0 1.00E+00 202 ALA H 204 ASP H 5.0 1.00E+00 203 VAL H 205 LEU H 5.0 1.00E+00 # Unclear if is peak 204 ASP H 206 ASP H 5.0 1.00E+00 # 32 and 34 same shift 205 LEU H 207 ILE H 5.0 1.00E+00 206 ASP H 208 LYS H 5.0 1.00E+00 207 ILE H 209 ASN H 5.0 1.00E+00 # 34 and 37 same shift # NH(i) -NH(i+3) #192 ASN H 195 ASP H 5.0 1.00E+00 # ENTRIES FOR RESIDUE 20(192) IN LINKER REGION #21 DOES NOT SEE 24 194 GLU H 197 ASN H 5.0 1.00E+00 #23 DOES NOT SEE 26 #24 DOES NOT SEE 27 #197 ASN H 200 ILE H 5.0 1.00E+00 #26 DOES NOT SEE 29 199 LEU H 202 ALA H 5.0 1.00E+00 # #28 DOES NOT SEE 31 201 ASN H 204 ASP H 5.0 1.00E+00 # # aH(i)-NH(i+1) #192 ASN HA 193 GLU H 5.0 1.00E+00 # 193 GLU HA 194 GLU H 5.0 1.00E+00 # 194 GLU HA 195 ASP H 5.0 1.00E+00 # 195 ASP HA 196 THR H 5.0 1.00E+00 # 196 THR HA 197 ASN H 5.0 1.00E+00 # 197 ASN HA 198 LEU H 5.0 1.00E+00 # 198 LEU HA 199 LEU H 5.0 1.00E+00 # 199 LEU HA 200 ILE H 5.0 1.00E+00 # 200 ILE HA 201 ASN H 5.0 1.00E+00 # 201 ASN HA 202 ALA H 5.0 1.00E+00 # 202 ALA HA 203 VAL H 5.0 1.00E+00 # 203 VAL HA 204 ASP H 5.0 1.00E+00 # 204 ASP HA 205 LEU H 5.0 1.00E+00 # 205 LEU HA 206 ASP H 5.0 1.00E+00 # 206 ASP HA 207 ILE H 5.0 1.00E+00 # 207 ILE HA 208 LYS H 5.0 1.00E+00 # 208 LYS HA 209 ASN H 5.0 1.00E+00 # 209 ASN HA 210 ASN H 5.0 1.00E+00 # 210 ASN HA 211 MET H 5.0 1.00E+00 # #39 MET HA 40 GLN H 2.7 1.00E+00 # 39HA OVLP 40HA #40 GLN HA 41 GLU H 2.7 1.00E+00 # #41 GLU HA 42 ILE H 2.7 1.00E+00 # # aH(i)-NH(i+2) #192 ASN HA 194 GLU H 5.0 1.00E+00 # 193 GLU HA 195 ASP H 5.0 1.00E+00 # 194 GLU HA 196 THR H 5.0 1.00E+00 # 195 ASP HA 197 ASN H 5.0 1.00E+00 # 196 THR HA 198 LEU H 5.0 1.00E+00 # 197 ASN HA 199 LEU H 5.0 1.00E+00 # 198 LEU HA 200 ILE H 5.0 1.00E+00 # 199 LEU HA 201 ASN H 5.0 1.00E+00 # 200 ILE HA 202 ALA H 5.0 1.00E+00 # 201 ASN HA 203 VAL H 5.0 1.00E+00 # 202 ALA HA 204 ASP H 5.0 1.00E+00 # 203 VAL HA 205 LEU H 5.0 1.00E+00 # 204 ASP HA 206 ASP H 5.0 1.00E+00 # 205 LEU HA 207 ILE H 5.0 1.00E+00 # 207 ILE HA 209 ASN H 5.0 1.00E+00 # 208 LYS HA 210 ASN H 5.0 1.00E+00 # 209 ASN HA 211 MET H 5.0 1.00E+00 # #38 ASN HA 40 GLN H 5.0 1.00E+00 # #39 MET HA 41 GLU H 5.0 1.00E+00 # 39HA OVLP 40HA #40 GLN HA 42 ILE H 5.0 1.00E+00 # CROWDED, MAYBE THERE # aH(i)-NH(i+3) #191 LEU HA 194 GLU H 5.0 1.00E+00 # #192 ASN HA 195 ASP H 5.0 1.00E+00 # 193 GLU HA 196 THR H 5.0 1.00E+00 # 194 GLU HA 197 ASN H 5.0 1.00E+00 # 195 ASP HA 198 LEU H 5.0 1.00E+00 # 196 THR HA 199 LEU H 5.0 1.00E+00 # 197 ASN HA 200 ILE H 5.0 1.00E+00 # 198 LEU HA 201 ASN H 5.0 1.00E+00 # 199 LEU HA 202 ALA H 5.0 1.00E+00 # 200 ILE HA 203 VAL H 5.0 1.00E+00 # 201 ASN HA 204 ASP H 5.0 1.00E+00 # 202 ALA HA 205 LEU H 5.0 1.00E+00 # 203 VAL HA 206 ASP H 5.0 1.00E+00 # 204 ASP HA 207 ILE H 5.0 1.00E+00 # 206 ASP HA 209 ASN H 5.0 1.00E+00 # 207 ILE HA 210 ASN H 5.0 1.00E+00 # 208 LYS HA 211 MET H 5.0 1.00E+00 # #38 ASN HA 41 GLU H 5.0 1.00E+00 # 39HA OVLP 40HA #39 MET HA 42 ILE H 5.0 1.00E+00 # CROWDED, MAYBE THERE # aH(i)-NH(i+4) #191 LEU HA 195 ASP H 5.0 1.00E+00 # #192 ASN HA 196 THR H 5.0 1.00E+00 # VERY WEAK 193 GLU HA 197 ASN H 5.0 1.00E+00 # 194 GLU HA 198 LEU H 5.0 1.00E+00 # 195 ASP HA 199 LEU H 5.0 1.00E+00 # 196 THR HA 200 ILE H 5.0 1.00E+00 # #25 ASN HA 201 ASN H 5.0 1.00E+00 # OVLP 28HA #26 LEU HA 202 ALA H 5.0 1.00E+00 # OVLP 27HA 199 LEU HA 203 VAL H 5.0 1.00E+00 # 200 ILE HA 204 ASP H 5.0 1.00E+00 # 201 ASN HA 205 LEU H 5.0 1.00E+00 # 202 ALA HA 206 ASP H 5.0 1.00E+00 # 203 VAL HA 207 ILE H 5.0 1.00E+00 # 205 LEU HA 209 ASN H 5.0 1.00E+00 # 206 ASP HA 210 ASN H 5.0 1.00E+00 # 207 ILE HA 211 MET H 5.0 1.00E+00 # WEAK #38 ASN HA 42 ILE H 5.0 1.00E+00 # # aH(i)-bH(i+3) #191 LEU HA 194 GLU QB 3.3 1.00E+00 # #192 ASN HA 195 ASP QB 3.3 1.00E+00 # VERY WEAK 193 GLU HA 196 THR HB 3.3 1.00E+00 # 194 GLU HA 197 ASN QB 3.3 1.00E+00 # 195 ASP HA 198 LEU HB2 3.3 1.00E+00 # 195 ASP HA 198 LEU HB3 3.3 1.00E+00 # 196 THR HA 199 LEU HB3 3.3 1.00E+00 # 197 ASN HA 200 ILE HB 3.3 1.00E+00 # 198 LEU HA 201 ASN QB 3.3 1.00E+00 # 199 LEU HA 202 ALA QB 3.3 1.00E+00 # 200 ILE HA 203 VAL HB 3.3 1.00E+00 # 201 ASN HA 204 ASP QB 3.3 1.00E+00 # 202 ALA HA 205 LEU QB 3.3 1.00E+00 # VERY WEAK 203 VAL HA 206 ASP QB 3.3 1.00E+00 # 204 ASP HA 207 ILE HB 3.3 1.00E+00 # 205 LEU HA 208 LYS QB 3.3 1.00E+00 # 206 ASP HA 209 ASN QB 3.3 1.00E+00 # 207 ILE HA 210 ASN QB 3.3 1.00E+00 # VERY WEAK 208 LYS HA 211 MET HB2 3.3 1.00E+00 # #37 ASN HA 40 GLN QB 3.3 1.00E+00 # VERY WEAK #38 ASN HA 41 GLU QB 3.3 1.00E+00 # VERY WEAK, CLEARLY IN HMQC INTRAMOLECULAR #39 MET HA 42 ILE HB 3.3 1.00E+00 # #=================================================== # Structurally ambiguous region (residues 41-71) #=================================================== # Sequential NH(i)-NH(i+1) NOEs 213 GLU H 214 ILE H 3.3 1.00E+00 #42 ILE H 43 SER H 3.3 1.00E+00 # ovlp with 63 #43 SER H 44 SER H 3.3 1.00E+00 # weak and unclear #44 SER H 45 GLU H 3.3 1.00E+00 # ovlp with 29 217 GLU H 218 LEU H 3.3 1.00E+00 #46 LEU H 47 GLN H 3.3 1.00E+00 # no pk 47 #47 GLN H 48 GLN H 3.3 1.00E+00 # weak and unclear #48 GLN H 49 SER H 3.3 1.00E+00 # weak and unclear #49 SER H 50 GLU H 3.3 1.00E+00 # weak and unclear #50 GLU H 51 GLN H 3.3 1.00E+00 # no pk 51 #51 GLN H 52 SER H 3.3 1.00E+00 # weak and unclear #52 SER H 53 LYS H 3.3 1.00E+00 # no pk 53 #53 LYS H 54 GLN H 3.3 1.00E+00 # weak and unclear 226 GLN H 227 LYS H 3.3 1.00E+00 #55 LYS H 56 GLN H 3.3 1.00E+00 # pk not found #56 GLN H 57 TYR H 3.3 1.00E+00 # weak and unclear #57 TYR H 58 GLY H 3.3 1.00E+00 # weak and unclear #58 GLY H 59 THR H 3.3 1.00E+00 # no pks in NOESY #59 THR H 60 THR H 3.3 1.00E+00 # no pks in NOESY #60 THR H 61 LEU H 3.3 1.00E+00 # pk not found #61 LEU H 62 GLN H 3.3 1.00E+00 # no pks in NOESY #62 GLN H 63 ASN H 3.3 1.00E+00 # no 63 pk 235 ASN H 236 LEU H 3.3 1.00E+00 236 LEU H 237 ALA H 3.3 1.00E+00 #65 ALA H 66 LYS H 3.3 1.00E+00 # no 66 pk #66 LYS H 67 GLN H 3.3 1.00E+00 # weak and unclear #67 GLN H 68 ASN H 3.3 1.00E+00 # pk not found #68 ASN H 69 ARG H 3.3 1.00E+00 # pk not found #69 ARG H 70 ILE H 3.3 1.00E+00 # pk not found 242 ILE H 243 ILE H 3.3 1.00E+00 #71 ILE H 72 LYS H 3.3 1.00E+00 #CHECK CNNOE FOR 72 # =========================================== # # specific residues (obs from cnnoe) # # =========================================== ##GLU 174-2 #2 GLU H 2 GLU HA 3.3 1.00e+00 # SELF #2 GLU H 2 GLU QB 3.3 1.00e+00 # SELF #2 GLU H 2 GLU QG 5.0 1.00e+00 # SELF ##THR 175-3 (SEES UNK ALA?, MULTIPLE UNK PKS, CHECK 38) #3 THR H 2 GLU HA 2.7 1.00e+00 # NEAR #3 THR H 2 GLU QB 3.3 1.00e+00 # NEAR #3 THR H 2 GLU QB 3.3 1.00e+00 # NEAR #3 THR H 3 THR HA 3.3 1.00e+00 # SELF #3 THR H 3 THR HB 3.3 1.00e+00 # SELF #3 THR H 3 THR QG2 3.3 1.00e+00 # SELF #3 THR H 28 ILE HG1 5.0 1.00e+00 # DISTANCE CONTACT #3 THR H 28 ILE QG2 5.0 1.00e+00 # DISTANCE CONTACT #3 THR H 28 ILE QD1 5.0 1.00e+00 # DISTANCE CONTACT #3 THR H 35 ILE HA 5.0 1.00e+00 # ARTIFACT #3 THR H 35 ILE QG2 5.0 1.00e+00 # ARTIFACT #3 THR H 35 ILE QD1 5.0 1.00e+00 # ARTIFACT #3 THR H 37 ASN HB2 3.3 1.00e+00 # ARTIFACT #3 THR H 37 ASN HB3 3.3 1.00e+00 # ARTIFACT #3 THR H 38 ASN HA 2.7 1.00e+00 # ARTIFACT #3 THR H 38 ASN HB2 2.7 1.00e+00 # ARTIFACT #3 THR H 38 ASN HB3 3.3 1.00e+00 # ARTIFACT #THR 175-3 CCNOE (CG2 shifts the same as THR 24 CG2, however HA and HB pks are distinct) ##3 THR HB 32 ASP HB3 5.0 1.00e+00 # VERY FAINT INTRAMOLECULAR ##LYS 176-4 #4 LYS H 3 THR HA 3.3 1.00e+00 # NEAR #4 LYS H 3 THR HB 3.3 1.00e+00 # NEAR #4 LYS H 3 THR QG2 3.3 1.00e+00 # NEAR #4 LYS H 4 LYS HA 3.3 1.00e+00 # SELF #4 LYS H 4 LYS QB 3.3 1.00e+00 # SELF #4 LYS H 4 LYS QG 5.0 1.00e+00 # SELF #4 LYS H 4 LYS QD 3.3 1.00e+00 # SELF #LYS 176-4 CCNOE (4HG OVLPS W/ 42HG12, DISTANCE CONTACT IS ARTIFACT) #4 LYS QG 5 TYR QD 5.0 1.00e+00 # BARELY. NEAR #4 LYS QG 5 TYR QE 5.0 1.00e+00 # NEAR #4 LYS QG 42 ILE HA 3.3 1.00e+00 # ARTIFACT #4 LYS QG 42 ILE HG13 3.3 1.00e+00 # ARTIFACT #4 LYS QG 42 ILE QG2 3.3 1.00e+00 # ARTIFACT #4 LYS QG 42 ILE QD1 3.3 1.00e+00 # ARTIFACT 176 LYS QG 200 ILE QG2 5.0 1.00e+00 # INTRAMOLECULAR 176 LYS QD 200 ILE QD1 5.0 1.00e+00 # INTRAMOLECULAR 176 LYS HB2 204 ASP HB3 5.0 1.00e+00 # INTRAMOLECULAR 176 LYS HB3 204 ASP HB3 5.0 1.00e+00 # INTRAMOLECULAR ##TYR 177-5 #5 TYR H 3 THR HA 3.3 1.00e+00 # NEAR #5 TYR H 3 THR HB 3.3 1.00e+00 # NEAR #5 TYR H 3 THR QG2 3.3 1.00e+00 # NEAR #5 TYR H 4 LYS HA 2.7 1.00e+00 # NEAR #5 TYR H 4 LYS QB 3.3 1.00e+00 # NEAR #5 TYR H 4 LYS QG 3.3 1.00e+00 # NEAR #5 TYR H 4 LYS QD 3.3 1.00e+00 # NEAR #5 TYR H 5 TYR HA 3.3 1.00e+00 # SELF #5 TYR H 5 TYR QB 3.3 1.00e+00 # SELF #5 TYR H 5 TYR QD 3.3 1.00e+00 # SELF #5 TYR H 5 TYR QE 5.0 1.00e+00 # SELF #TYR 177-5 CCNOE (ASN15 HA and HB2 shift similarly, some overlap may be present) 177 TYR QD 207 ILE QG2 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTRAMOLECULAR 177 TYR QD 207 ILE QD1 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTRAMOLECULAR 177 TYR QE 179 LEU QD1 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTRAMOLECULAR 177 TYR QE 204 ASP HB2 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTRAMOLECULAR ##5 TYR QE 204 ASP HB3 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTRAMOLECULAR. EXTREMELY WEAK ## 5QD ALSO SEES 32 HB2 AND HB3 THOUGH EXTREMELY WEAKLY 177 TYR QE 207 ILE QG2 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTRAMOLECULAR 177 TYR QE 207 ILE QD1 5.0 1.00e+00 # CONFIRMED RECIPROCAL #5 TYR QE 42 ILE HA 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTERMOLECULAR #5 TYR QE 42 ILE QG2 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTERMOLECULAR V.WEAK #5 TYR QE 42 ILE QD1 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTERMOLECULAR ##GLU 178-6 #6 GLU H 5 TYR HA 3.3 1.00e+00 # #6 GLU H 5 TYR HB2 3.3 1.00e+00 # #6 GLU H 5 TYR HB3 3.3 1.00e+00 # #6 GLU H 5 TYR QD 3.3 1.00e+00 # #6 GLU H 5 TYR QE 5.0 1.00e+00 # #6 GLU H 6 GLU HA 3.3 1.00e+00 # #6 GLU H 6 GLU QB 3.3 1.00e+00 # #6 GLU H 6 GLU QG 2.7 1.00e+00 # #6 GLU H 38 ASN HA 5.0 1.00e+00 # DISTANCE CONTACT V. FAINT #GLU 178-6 CCNOE #6 GLU HA 28 ILE QG2 3.3 1.00e+00 # ARTIFACT 6HA OVLP 25HA #6 GLU HA 28 ILE QD1 5.0 1.00e+00 # ARTIFACT 6HA OVLP 25HA #6 GLU HA 32 ASP HB3 3.3 1.00e+00 # DISTANCE CONTACT MAYBE ARTIFACT ##LEU 179-7 (LOCATION UNK) ##ASN 180-8 #8 ASN H 7 LEU HA 3.3 1.00e+00 # #8 ASN H 7 LEU HB2 5.0 1.00e+00 # #8 ASN H 7 LEU HB3 5.0 1.00e+00 # #8 ASN H 7 LEU 5.0 1.00e+00 # OTHER 7PKS #8 ASN H 8 ASN HA 3.3 1.00e+00 # #8 ASN H 8 ASN QB 3.3 1.00e+00 # #8 ASN H 9 ASN HB2 3.7 1.00e+00 # #8 ASN H 9 ASN HB3 5.0 1.00e+00 # #8 ASN H 10 THR HB 5.0 1.00e+00 # V. FAINT #8 ASN H 10 THR QG2 5.0 1.00e+00 # #8 ASN H 11 LYS HB3 5.0 1.00e+00 # #8 ASN H 11 LYS QD 3.3 1.00e+00 # #8 ASN H ALA QB 5.0 1.00e+00 # UNK ALANINE #8 ASN H 34 ASP HA 5.0 1.00e+00 # DISTANCE CONTACT V. FAINT #8 ASN H 34 ASP HB3 5.0 1.00e+00 # DISTANCE CONTACT ##ASN 180-8 NOESY HSQC #8 ASN HD21 27 LEU H 5.0 1.00e+00 # SIDE CHAIN PEAK INTRAMOLECULAR #180 ASN HD22 199 LEU H 5.0 1.00e+00 # SIDE CHAIN PEAK INTRAMOLECULAR #ASN 180-8 CCNOE #8 ASN HA 32 ASP HB2 3.3 1.00e+00 # VALIDATE PRIOR TO REINTRODUCTION ##ASN 181-9 #9 ASN H 7 LEU HA 5.0 1.00e+00 # #9 ASN H 8 ASN HA 3.3 1.00e+00 # #9 ASN H 9 ASN HA 3.3 1.00e+00 # #9 ASN H 10 THR HA 5.0 1.00e+00 # #9 ASN H 10 THR HB 5.0 1.00e+00 # #9 ASN H 10 THR QG2 5.0 1.00e+00 # #9 ASN H 11 LYS HB3 5.0 1.00e+00 # OR 12 #9 ASN H 11 LYS QD 3.3 1.00e+00 # OR 12 #9 ASN H 30 ALA HA 5.0 1.00e+00 # DISTANCE CONTACT #9 ASN H 30 ALA QB 5.0 1.00e+00 # DISTANCE CONTACT ##ASN 181-9 NOESY HSQC #9 ASN HD21 26 LEU H 5.0 1.00e+00 # SIDE CHAIN PEAK INTERMOLECULAR? #9 ASN HD22 26 LEU H 5.0 1.00e+00 # SIDE CHAIN PEAK INTERMOLECULAR? #9 ASN HD21 27 LEU H 5.0 1.00e+00 # SIDE CHAIN PEAK INTERMOLECULAR? #9 ASN HD22 27 LEU H 5.0 1.00e+00 # SIDE CHAIN PEAK INTERMOLECULAR? #ASN 181-9 CCNOE (Caution 9HA shifts similar to 32HA) #9 ASN HA 30 ALA QB 5.0 1.00e+00 # DISTANCE CONTACT #9 ASN HA 32 ASP HB2 5.0 1.00e+00 # DISTANCE CONTACT CONFIRM PRIOR TO REINTRODUCTION #9 ASN HA 32 ASP HB3 5.0 1.00e+00 # DISTANCE CONTACT CONFIRM PRIOR TO REINTRODUCTION #9 ASN HA 35 ILE HB 3.3 1.00e+00 # DISTANCE CONTACT #9 ASN HA 35 ILE HG12 3.3 1.00e+00 # DISTANCE CONTACT #9 ASN HA 35 ILE QG2 3.3 1.00e+00 # DISTANCE CONTACT #9 ASN HA 35 ILE QD1 5.0 1.00e+00 # DISTANCE CONTACT #9 ASN HA 36 LYS HB3 5.0 1.00e+00 # DISTANCE CONTACT #9 ASN HA 36 LYS QD 5.0 1.00e+00 # DISTANCE CONTACT #9 ASN HB2 30 ALA HA 5.0 1.00e+00 # DISTANCE CONTACT #9 ASN HB2 30 ALA QB 3.3 1.00e+00 # DISTANCE CONTACT #9 ASN HB2 34 ASP HA 5.0 1.00e+00 # DISTANCE CONTACT #9 ASN HB2 36 LYS HB3 5.0 1.00e+00 # DISTANCE CONTACT #9 ASN HB3 30 ALA QB 5.0 1.00e+00 # DISTANCE CONTACT ##THR 182-10 #10 THR H 7 LEU HA 5.0 1.00e+00 # #10 THR H 7 LEU QB 5.0 1.00e+00 # V. FAINT #10 THR H 7 LEU 5.0 1.00e+00 # OTHER 7PKS #10 THR H 8 ASN QB 5.0 1.00e+00 # #10 THR H 9 ASN HA 3.3 1.00e+00 # #10 THR H 9 ASN HB2 5.0 1.00e+00 # #10 THR H 9 ASN HB3 5.0 1.00e+00 # #10 THR H 10 THR HA 3.3 1.00e+00 # #10 THR H 10 THR HB 3.3 1.00e+00 # #10 THR H 10 THR QG2 3.3 1.00e+00 # #10 THR H 11 LYS QB 5.0 1.00e+00 # #10 THR H 11 LYS QD 5.0 1.00e+00 # #10 THR H 13 VAL QG2 3.3 1.00e+00 # POSSIBLE ID #10 THR H 14 ALA QB 3.3 1.00e+00 # OFF PK #10 THR H 30 ALA HA 5.0 1.00e+00 # DISTANCE CONTACT #10 THR H 31 VAL HA 5.0 1.00e+00 # DISTANCE CONTACT INTERMOLECULAR ##THR 182-10 NOESY HSQC #10 THR HG1 31 VAL H 5.0 1.00e+00 # SIDE CHAIN PEAK INTERMOLECULAR #10 THR HG1 34 ASP H 5.0 1.00e+00 # SIDE CHAIN PEAK INTERMOLECULAR #THR 182-10 CCNOE (CONFIRMED VAL IS NOT 31) #10 THR HA 13 VAL HB 5.0 1.00e+00 # #10 THR HA 13 VAL QG1 5.0 1.00e+00 # #10 THR HA 13 VAL QG2 5.0 1.00e+00 # #10 THR HA 14 ALA QB 5.0 1.00e+00 # #10 THR QG2 14 ALA QB 3.3 1.00e+00 # ##LYS 183-11 #11 LYS H 10 THR HA 3.3 1.00e+00 # #11 LYS H 10 THR HB 3.3 1.00e+00 # #11 LYS H 10 THR QG2 3.3 1.00e+00 # #11 LYS H 11 LYS HA 3.3 1.00e+00 # #11 LYS H 11 LYS HB2 3.3 1.00e+00 # #11 LYS H 11 LYS HB3 3.3 1.00e+00 # #11 LYS H 11 LYS QD 3.3 1.00e+00 # #11 LYS H 12 LYS HA 5.0 1.00e+00 # CROWDED #11 LYS H 14 ALA QB 5.0 1.00e+00 # 183 LYS H 200 ILE QG2 5.0 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION 183 LYS H 200 ILE QD1 5.0 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #11 LYS H 35 ILE QG2 2.7 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #11 LYS H 35 ILE QD1 3.3 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #LYS 183-11 CCNOE ##LYS 184-12 #12 LYS H 10 THR HA 5.0 1.00e+00 # #12 LYS H 10 THR QG2 5.0 1.00e+00 # #12 LYS H 11 LYS HA 3.3 1.00e+00 # #12 LYS H 11 LYS HG2 5.0 1.00e+00 # #12 LYS H 11 LYS HG3 5.0 1.00e+00 # #12 LYS H 12 LYS HA 3.3 1.00e+00 # #12 LYS H 12 LYS HB2 3.3 1.00e+00 # #12 LYS H 12 LYS HB3 3.3 1.00e+00 # #12 LYS H 12 LYS HG2 5.0 1.00e+00 # #12 LYS H 12 LYS HG3 5.0 1.00e+00 # #12 LYS H 12 LYS QD 3.3 1.00e+00 # #12 LYS H 13 VAL HA 5.0 1.00e+00 # #12 LYS H 13 VAL QG1 5.0 1.00e+00 # #12 LYS H 13 VAL QG2 5.0 1.00e+00 # #12 LYS H 14 ALA QB 5.0 1.00e+00 # #12 LYS H 15 ASN QB 5.0 1.00e+00 # ##VAL 185-13 #13 VAL H 10 THR HA 5.0 1.00e+00 # #13 VAL H 10 THR HB 5.0 1.00e+00 # #13 VAL H 10 THR QG2 3.3 1.00e+00 # #13 VAL H 11 LYS HA 5.0 1.00e+00 # #13 VAL H 11 LYS HB2 5.0 1.00e+00 # #13 VAL H 12 LYS HA 3.3 1.00e+00 # #13 VAL H 12 LYS HB2 5.0 1.00e+00 # #13 VAL H 12 LYS HB3 5.0 1.00e+00 # #13 VAL H 13 VAL HA 3.3 1.00e+00 # #13 VAL H 13 VAL HB 3.3 1.00e+00 # #13 VAL H 13 VAL QG1 3.3 1.00e+00 # #13 VAL H 13 VAL QG2 3.3 1.00e+00 # #13 VAL H 14 ALA HA 5.0 1.00e+00 # #13 VAL H 14 ALA QB 3.3 1.00e+00 # #13 VAL H 15 ASN QB 5.0 1.00e+00 # #VAL 185-13 CCNOE (13qg2 interaction with 17 unclear, ovlp w/ 19qd1) #13 VAL HA 10 THR HA 5.0 1.00e+00 # #13 VAL HA 10 THR HB 5.0 1.00e+00 # #13 VAL H 10 THR HB 5.0 1.00e+00 # ##ALA 186-14 #14 ALA H 10 THR HA 5.0 1.00e+00 # #14 ALA H 10 THR QG2 3.3 1.00e+00 # #14 ALA H 11 LYS HA 3.3 1.00e+00 # #14 ALA H 11 LYS QB 3.3 1.00e+00 # OR 12 #14 ALA H 11 LYS HG2 5.0 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #14 ALA H 11 LYS HG3 5.0 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #14 ALA H 13 VAL HA 3.3 1.00e+00 # #14 ALA H 13 VAL HB 3.3 1.00e+00 # #14 ALA H 13 VAL QG1 3.3 1.00e+00 # #14 ALA H 13 VAL QG2 3.3 1.00e+00 # #14 ALA H 14 ALA HA 3.3 1.00e+00 # #14 ALA H 14 ALA QB 3.3 1.00e+00 # #14 ALA H 15 ASN QB 3.3 1.00e+00 # #ALA 186-14 CCNOE #14 ALA QB 11 LYS HA 5.0 1.00e+00 # #14 ALA QB 13 VAL QG1 5.0 1.00e+00 # CONFIRMED INTRAMOLECULAR #14 ALA QB 13 VAL QG2 5.0 1.00e+00 # CONFIRMED INTRAMOLECULAR 186 ALA QB 196 THR QG2 5.0 1.00e+00 # CONFIRMED INTRAMOLECULAR 186 ALA QB 199 LEU QD1 5.0 1.00e+00 # CONFIRMED INTRAMOLECULAR 186 ALA QB 199 LEU QD2 5.0 1.00e+00 # CONFIRMED INTRAMOLECULAR ##ASN 187-15 #15 ASN H 11 LYS HA 5.0 1.00e+00 # #15 ASN H 11 LYS QB 5.0 1.00e+00 # OR 12 #15 ASN H 11 LYS QD 5.0 1.00e+00 # OR 12 #15 ASN H 12 LYS HA 3.3 1.00e+00 # #15 ASN H 13 VAL HA 3.3 1.00e+00 # #15 ASN H 13 VAL QG1 5.0 1.00e+00 # #15 ASN H 13 VAL QG2 5.0 1.00e+00 # #15 ASN H 14 ALA HA 3.3 1.00e+00 # #15 ASN H 14 ALA QB 3.3 1.00e+00 # OVLP 16QB #15 ASN H 15 ASN HA 3.3 1.00e+00 # #15 ASN H 15 ASN QB 2.7 1.00e+00 # #15 ASN H 16 ALA HA 5.0 1.00e+00 # #15 ASN H 16 ALA QB 5.0 1.00e+00 # OVLP 14QB #ASN 187-15 CCNOE 187 ASN HA 196 THR QG2 5.0 1.00e+00 # INTRAMOLECULAR 187 ASN QB 193 GLU HA 5.0 1.00e+00 # INTRAMOLECULAR ##ALA 188-16 #16 ALA H 12 LYS HA 5.0 1.00e+00 # #16 ALA H 12 LYS QB 5.0 1.00e+00 # #16 ALA H 12 LYS QD 5.0 1.00e+00 # #16 ALA H 13 VAL HA 3.3 1.00e+00 # #16 ALA H 13 VAL HB 5.0 1.00e+00 # #16 ALA H 13 VAL QG1 5.0 1.00e+00 # #16 ALA H 13 VAL QG2 5.0 1.00e+00 # #16 ALA H 14 ALA HA 5.0 1.00e+00 # #16 ALA H 15 ASN HA 3.3 1.00e+00 # #16 ALA H 15 ASN QB 2.7 1.00e+00 # #16 ALA H 16 ALA HA 3.3 1.00e+00 # #16 ALA H 16 ALA QB 2.7 1.00e+00 # #16 ALA H 17 PHE QD 5.0 1.00e+00 # ##PHE 189-17 #17 PHE H 13 VAL HA 5.0 1.00e+00 # #17 PHE H 13 VAL QG1 5.0 1.00e+00 # #17 PHE H 13 VAL QG2 5.0 1.00e+00 # #17 PHE H 14 ALA HA 3.3 1.00e+00 # #17 PHE H 15 ASN HA 5.0 1.00e+00 # CROWDED #17 PHE H 15 ASN QB 5.0 1.00e+00 # #17 PHE H 16 ALA HA 3.3 1.00e+00 # #17 PHE H 16 ALA QB 2.7 1.00e+00 # #17 PHE H 17 PHE HA 3.3 1.00e+00 # #17 PHE H 17 PHE HB2 2.7 1.00e+00 # #17 PHE H 17 PHE HB3 2.7 1.00e+00 # #17 PHE H 17 PHE QD 3.3 1.00e+00 # #17 PHE H 17 PHE QE 5.0 1.00e+00 # #17 PHE H 18 GLY QA 5.0 1.00e+00 # #17 PHE H 19 LEU HB2 5.0 1.00e+00 # INTERMOLECULAR #17 PHE H 19 LEU HG 3.3 1.00e+00 # INTERMOLECULAR #17 PHE H 19 LEU QD1 3.3 1.00e+00 # INTERMOLECULAR #17 PHE H 19 LEU QD2 3.3 1.00e+00 # INTERMOLECULAR #PHE 189-17 CCNOE #17 PHE HA 19 LEU QD1 3.3 1.00e+00 # INTERMOLECULAR #17 PHE HA 19 LEU QD2 5.0 1.00e+00 # INTERMOLECULAR #17 PHE HB2 19 LEU QD1 5.0 1.00e+00 # INTERMOLECULAR #17 PHE HB2 19 LEU QD2 5.0 1.00e+00 # INTERMOLECULAR #17 PHE HB3 19 LEU QD1 5.0 1.00e+00 # INTERMOLECULAR #17 PHE HB3 19 LEU QD2 5.0 1.00e+00 # INTERMOLECULAR #17 PHE QD 19 LEU QD1 5.0 1.00e+00 # INTERMOLECULAR #17 PHE QD 19 LEU QD2 5.0 1.00e+00 # INTERMOLECULAR #17 PHE QE 19 LEU HB3 5.0 1.00e+00 # INTERMOLECULAR #17 PHE QE 19 LEU QD1 5.0 1.00e+00 # INTERMOLECULAR #17 PHE QE 19 LEU QD2 5.0 1.00e+00 # INTERMOLECULAR ##GLY 190-18 #18 GLY H 14 ALA HA 5.0 1.00e+00 # #18 GLY H 15 ASN HA 5.0 1.00e+00 # #18 GLY H 15 ASN QB 5.0 1.00e+00 # #18 GLY H 16 ALA HA 3.3 1.00e+00 # #18 GLY H 16 ALA QB 5.0 1.00e+00 # #18 GLY H 17 PHE HA 4.0 1.00e+00 # #18 GLY H 17 PHE HB2 3.3 1.00e+00 # #18 GLY H 17 PHE HB3 3.3 1.00e+00 # #18 GLY H 17 PHE QD 3.3 1.00e+00 # #18 GLY H 18 GLY QA 2.7 1.00e+00 # #18 GLY H 19 LEU HB2 5.0 1.00e+00 # #18 GLY H 19 LEU HG 5.0 1.00e+00 # #18 GLY H 19 LEU QD1 3.3 1.00e+00 # #18 GLY H 19 LEU QD2 3.3 1.00e+00 # ##LEU 191-19 #19 LEU H 14 ALA HA 5.0 1.00e+00 # #19 LEU H 15 ASN HA 5.0 1.00e+00 # #19 LEU H 15 ASN QB 5.0 1.00e+00 # #19 LEU H 16 ALA QB 5.0 1.00e+00 # #19 LEU H 17 PHE HA 5.0 1.00e+00 # #19 LEU H 17 PHE HB2 5.0 1.00e+00 # #19 LEU H 17 PHE HB3 5.0 1.00e+00 # #19 LEU H 17 PHE QD 5.0 1.00e+00 # #19 LEU H 18 GLY QA 3.3 1.00e+00 # #19 LEU H 19 LEU HA 3.3 1.00e+00 # #19 LEU H 19 LEU HB2 3.3 1.00e+00 # #19 LEU H 19 LEU HB3 5.0 1.00e+00 # #19 LEU H 19 LEU HG 2.7 1.00e+00 # #19 LEU H 19 LEU QD1 2.7 1.00e+00 # #19 LEU H 19 LEU QD2 2.7 1.00e+00 # #LEU 191-19 CCNOE (WARNING !!! 19QD1 OVLP 13QG2) #19 LEU QD1 17 PHE HA 5.0 1.00e+00 # INTERMOLECULAR #19 LEU QD1 17 PHE HB2 5.0 1.00e+00 # INTERMOLECULAR #19 LEU QD1 17 PHE HB3 5.0 1.00e+00 # INTERMOLECULAR #19 LEU QD1 17 PHE QD 5.0 1.00e+00 # INTERMOLECULAR #19 LEU QD1 17 PHE QE 5.0 1.00e+00 # INTERMOLECULAR #19 LEU QD2 23 ASP HB2 5.0 1.00e+00 # INTRAMOLECULAR #19 LEU QD2 23 ASP HB3 5.0 1.00e+00 # INTRAMOLECULAR ##ASN 192-20 #20 ASN H 16 ALA QB 5.0 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #20 ASN H 19 LEU HA 2.7 1.00e+00 # #20 ASN H 19 LEU HB2 3.3 1.00e+00 # #20 ASN H 19 LEU HB3 3.3 1.00e+00 # #20 ASN H 19 LEU HG 5.0 1.00e+00 # #20 ASN H 19 LEU QD1 3.3 1.00e+00 # #20 ASN H 19 LEU QD2 2.7 1.00e+00 # #20 ASN H 20 ASN HA 3.3 1.00e+00 # #20 ASN H 20 ASN HB2 3.3 1.00e+00 # CONFIRM IN TOCSY #20 ASN H 20 ASN HB3 3.3 1.00e+00 # CONFIRM IN TOCSY #20 ASN H 21 GLU QB 5.0 1.00e+00 # #ASN 192-20 CCNOE #20 ASN HB2 19 LEU HG 5.0 1.00e+00 # #20 ASN HB2 19 LEU QD1 5.0 1.00e+00 # #20 ASN HB2 19 LEU QD2 3.3 1.00e+00 # ##GLU 193-21 #21 GLU H 20 ASN HA 3.3 1.00e+00 # #21 GLU H 20 ASN HB2 5.0 1.00e+00 # CONFIRM IN TOCSY #21 GLU H 20 ASN HB3 3.3 1.00e+00 # CONFIRM IN TOCSY #21 GLU H 21 GLU HA 3.3 1.00e+00 # #21 GLU H 21 GLU HB2 3.3 1.00e+00 # #21 GLU H 21 GLU HB3 3.3 1.00e+00 # #21 GLU H 21 GLU QG 2.7 1.00e+00 # OR 22QG ##GLU 194-22 (UNK ILE IS OVLP WITH ILE42) #22 GLU H 20 ASN HA 3.3 1.00e+00 # #22 GLU H 20 ASN HB2 3.3 1.00e+00 # CONFIRM IN TOCSY #22 GLU H 20 ASN HB3 3.3 1.00e+00 # CONFIRM IN TOCSY #22 GLU H 21 GLU HA 3.3 1.00e+00 # #22 GLU H 21 GLU QB 2.7 1.00e+00 # #22 GLU H 21 GLU QG 2.7 1.00e+00 # OR 22QG #22 GLU H 22 GLU HA 3.3 1.00e+00 # #22 GLU H 22 GLU QB 2.7 1.00e+00 # CONFIRM IN TOCSY #22 GLU H 22 GLU QG 2.7 1.00e+00 # OR 22QG #22 GLU H 24 THR QG2 5.0 1.00e+00 # ##ASP 195-23 #23 ASP H 19 LEU HA 5.0 1.00e+00 # #23 ASP H 19 LEU HB2 5.0 1.00e+00 # #23 ASP H 19 LEU HB3 5.0 1.00e+00 # #23 ASP H 19 LEU QD1 5.0 1.00e+00 # #23 ASP H 19 LEU QD2 3.3 1.00e+00 # #23 ASP H 20 ASN HA 5.0 1.00e+00 # #23 ASP H 20 ASN HB2 5.0 1.00e+00 # CONFIRM IN TOCSY #23 ASP H 20 ASN HB3 5.0 1.00e+00 # CONFIRM IN TOCSY #23 ASP H 21 GLU HA 5.0 1.00e+00 # #23 ASP H 22 GLU HA 3.3 1.00e+00 # #23 ASP H 22 GLU QB 2.7 1.00e+00 # #23 ASP H 22 GLU QG 2.7 1.00e+00 # #23 ASP H 23 ASP HA 3.3 1.00e+00 # #23 ASP H 23 ASP HB2 2.7 1.00e+00 # #23 ASP H 23 ASP HB3 2.7 1.00e+00 # #23 ASP H 24 THR HA 5.0 1.00e+00 # #23 ASP H 24 THR HB 5.0 1.00e+00 # #23 ASP H 24 THR QG2 5.0 1.00e+00 # #23 ASP H 25 ASN HB3 5.0 1.00e+00 # OVLP W/ 24HB3 #23 ASP H 26 LEU HB2 5.0 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #23 ASP H 26 LEU HG 5.0 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #23 ASP H 26 LEU QD1 3.3 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #ASP 195-23 CCNOE #23 ASP HA 19 LEU HG 3.3 1.00e+00 # #23 ASP HA 19 LEU QD1 5.0 1.00e+00 # #23 ASP HA 19 LEU QD2 3.3 1.00e+00 # #23 ASP HB3 19 LEU QD1 5.0 1.00e+00 # #23 ASP HB3 19 LEU QD2 3.3 1.00e+00 # ##THR 196-24 #24 THR H 14 ALA QB 5.0 1.00e+00 # INTERMOLECULAR #24 THR H 21 GLU HA 5.0 1.00e+00 # #24 THR H 22 GLU HA 3.3 1.00e+00 # #24 THR H 22 GLU QB 3.3 1.00e+00 # #24 THR H 22 GLU QG 3.3 1.00e+00 # #24 THR H 23 ASP HA 3.3 1.00e+00 # #24 THR H 23 ASP HB2 5.0 1.00e+00 # #24 THR H 23 ASP HB3 5.0 1.00e+00 # #24 THR H 24 THR HA 3.3 1.00e+00 # #24 THR H 24 THR HB 3.3 1.00e+00 # #24 THR H 24 THR QG2 2.7 1.00e+00 # #24 THR H 25 ASN HA 5.0 1.00e+00 # #24 THR H 25 ASN HB2 3.3 1.00e+00 # #24 THR H 25 ASN HB3 3.3 1.00e+00 # #24 THR H 26 LEU HG 5.0 1.00e+00 # #24 THR H 26 LEU QD1 5.0 1.00e+00 # OR 27QD1 #24 THR H 27 LEU HB3 3.3 1.00e+00 # #24 THR H 28 ILE HA 5.0 1.00e+00 # #24 THR H 28 ILE QG2 5.0 1.00e+00 # #24 THR H 28 ILE QD1 5.0 1.00e+00 # #THR 196-24 CCNOE #196 THR QG2 186 ALA HA 5.0 1.00e+00 # INTRAMOLECULAR REDUNDANT #196 THR QG2 186 ALA QB 5.0 1.00e+00 # INTRAMOLECULAR REDUNDANT ##ASN 197-25 #25 ASN H 21 GLU HA 5.0 1.00e+00 # V. FAINT #25 ASN H 22 GLU HA 3.3 1.00e+00 # #25 ASN H 22 GLU QB 3.3 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #25 ASN H 22 GLU QG 3.3 1.00e+00 # #25 ASN H 23 ASP HA 5.0 1.00e+00 # #25 ASN H 24 THR HA 3.3 1.00e+00 # #25 ASN H 24 THR HB 5.0 1.00e+00 # #25 ASN H 24 THR QG2 2.7 1.00e+00 # #25 ASN H 25 ASN HA 3.3 1.00e+00 # #25 ASN H 25 ASN HB2 2.7 1.00e+00 # #25 ASN H 25 ASN HB3 2.7 1.00e+00 # #25 ASN H 26 LEU HA 3.3 1.00e+00 # OR 27HA CONFIRM PRIOR TO REINTRODUCTION #25 ASN H 26 LEU HB2 3.3 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #25 ASN H 26 LEU HB3 3.3 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #25 ASN H 26 LEU HG 3.3 1.00e+00 # #25 ASN H 26 LEU QD1 3.3 1.00e+00 # OR 27QD1 CONFIRM PRIOR TO REINTRODUCTION #25 ASN H 26 LEU QD2 3.3 1.00e+00 # #25 ASN H 27 LEU HB2 5.0 1.00e+00 # #25 ASN H 27 LEU HB3 5.0 1.00e+00 # #25 ASN H 28 ILE HA 5.0 1.00e+00 # #25 ASN H 28 ILE QG2 5.0 1.00e+00 # #25 ASN H 28 ILE QD1 5.0 1.00e+00 # #ASN 197-25 CCNOE (25HB2 and 25HB3 shift like some from 20 and 35) #25 ASN HA 28 ILE HB 5.0 1.00e+00 # #25 ASN HA 28 ILE QG1 5.0 1.00e+00 # #25 ASN HA 28 ILE QG2 5.0 1.00e+00 # #25 ASN HA 28 ILE QD1 5.0 1.00e+00 # #25 ASN HB2 22 GLU HA 3.3 1.00e+00 # #25 ASN HB2 22 GLU QB 5.0 1.00e+00 # #25 ASN HB2 22 GLU QG 5.0 1.00e+00 # #25 ASN HB3 22 GLU HA 5.0 1.00e+00 # #25 ASN HB3 22 GLU QB 5.0 1.00e+00 # #25 ASN HB3 22 GLU QG 5.0 1.00e+00 # ##LEU 198-26 (SEES UNK ALA QB) #26 LEU H 22 GLU HA 3.3 1.00e+00 # CROWDED #26 LEU H 22 GLU QB 3.3 1.00e+00 # #26 LEU H 22 GLU QG 3.3 1.00e+00 # #26 LEU H 23 ASP HA 3.3 1.00e+00 # #26 LEU H 24 THR HA 5.0 1.00e+00 # #26 LEU H 24 THR QG2 4.0 1.00e+00 # #26 LEU H 25 ASN HA 3.3 1.00e+00 # #26 LEU H 25 ASN HB2 2.7 1.00e+00 # #26 LEU H 25 ASN HB3 2.7 1.00e+00 # #26 LEU H 26 LEU HA 3.3 1.00e+00 # #26 LEU H 26 LEU HB2 3.3 1.00e+00 # #26 LEU H 26 LEU HB3 3.3 1.00e+00 # #26 LEU H 26 LEU HG 2.7 1.00e+00 # #26 LEU H 26 LEU QD1 2.7 1.00e+00 # #26 LEU H 26 LEU QD2 3.3 1.00e+00 # #26 LEU H 27 LEU HB2 5.0 1.00e+00 # #26 LEU H 27 LEU HB3 5.0 1.00e+00 # #26 LEU H 28 ILE QG1 5.0 1.00e+00 # OFF PK #26 LEU H 28 ILE QG2 5.0 1.00e+00 # OFF PK #26 LEU H 28 ILE QD1 5.0 1.00e+00 # OFF PK ##LEU 199-27 (SEES UNK ALA QB) #27 LEU H 24 THR HA 5.0 1.00e+00 # #27 LEU H 24 THR HB 5.0 1.00e+00 # TOO FAR #27 LEU H 24 THR QG2 5.0 1.00e+00 # #27 LEU H 25 ASN HA 3.3 1.00e+00 # #27 LEU H 25 ASN HB2 3.3 1.00e+00 # #27 LEU H 25 ASN HB3 3.3 1.00e+00 # #26 LEU H 26 LEU HA 3.3 1.00e+00 # OVLP #26 LEU H 26 LEU HB2 3.3 1.00e+00 # #26 LEU H 26 LEU HB3 3.3 1.00e+00 # #27 LEU H 26 LEU HG 3.3 1.00e+00 # #27 LEU H 26 LEU QD1 3.3 1.00e+00 # OR 27QD1 #27 LEU H 26 LEU QD2 5.0 1.00e+00 # OR 27QD2 #27 LEU H 27 LEU HA 3.3 1.00e+00 # #27 LEU H 27 LEU HB2 3.3 1.00e+00 # #27 LEU H 27 LEU HB3 3.3 1.00e+00 # #27 LEU H 28 ILE HA 5.0 1.00e+00 # #27 LEU H 28 ILE HB 5.0 1.00e+00 # #27 LEU H 28 ILE QG2 3.3 1.00e+00 # #27 LEU H 28 ILE QD1 5.0 1.00e+00 # #LEU 199-27 CCNOE #27 LEU HA 42 ILE QG2 5.0 1.00e+00 # ARTIFACT. 27HA OVLP 40HA #27 LEU HA 42 ILE QD1 3.3 1.00e+00 # ARTIFACT. 27HA OVLP 40HA #27 LEU HB3 28 ILE QG2 5.0 1.00e+00 # #27 LEU HG 28 ILE QG2 5.0 1.00e+00 # #27 LEU HG 28 ILE QD1 5.0 1.00e+00 # #27 LEU HG 42 ILE QD1 5.0 1.00e+00 # DISTANCE CONTACT ##ILE 200-28 #28 ILE H 24 THR HA 5.0 1.00e+00 # #28 ILE H 25 ASN HA 3.3 1.00e+00 # OVLP 29HA #28 ILE H 25 THR QB 5.0 1.00e+00 # OVLP 29QB #28 ILE H 27 LEU HA 3.3 1.00e+00 # #28 ILE H 27 LEU HB2 3.3 1.00e+00 # #28 ILE H 27 LEU HB3 3.3 1.00e+00 # #28 ILE H 27 LEU HG 5.0 1.00e+00 # #28 ILE H 27 LEU QD1 5.0 1.00e+00 # #28 ILE H 27 LEU QD2 5.0 1.00e+00 # #28 ILE H 28 ILE HA 3.3 1.00e+00 # #28 ILE H 28 ILE HB 2.7 1.00e+00 # #28 ILE H 28 ILE QG1 5.0 1.00e+00 # #28 ILE H 28 ILE QG2 3.3 1.00e+00 # #28 ILE H 28 ILE QD1 5.0 1.00e+00 # #28 ILE H 29 ASN HA 5.0 1.00e+00 # OVLP 25HA #28 ILE H 29 ASN QB 5.0 1.00e+00 # OVLP 25QB #28 ILE H 30 ALA QB 5.0 1.00e+00 # #28 ILE H 32 ASP QB 5.0 1.00e+00 # #ILE 200-28 CCNOE #28 ILE QD1 11 LYS HA 3.3 1.00e+00 # DISTANCE CONTACT #28 ILE QD1 10 THR HB 5.0 1.00e+00 # RECIPROCAL INTRA OR INTER-? 200 ILE QG1 204 ASP QB 5.0 1.00e+00 # INTRAMOLECULAR 200 ILE QD1 204 ASP QB 5.0 1.00e+00 # INTRAMOLECULAR ##ASN 201-29 (HSQC OVLP W/ 44) #29 ASN H 26 LEU HG 5.0 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #29 ASN H 27 LEU HA 3.3 1.00e+00 # #29 ASN H 28 ILE HA 3.3 1.00e+00 # #29 ASN H 28 ILE HB 5.0 1.00e+00 # #29 ASN H 28 ILE QG1 5.0 1.00e+00 # #29 ASN H 28 ILE QG2 3.3 1.00e+00 # #29 ASN H 28 ILE QD1 5.0 1.00e+00 # #29 ASN H 29 ASN HA 3.3 1.00e+00 # #29 ASN H 29 ASN QB 2.7 1.00e+00 # #29 ASN H 30 ALA HA 5.0 1.00e+00 # #29 ASN H 30 ALA QB 5.0 1.00e+00 # #29 ASN H 32 ASP QB 5.0 1.00e+00 # ##ALA 202-30 #30 ALA H 9 ASN HB3 5.0 1.00e+00 # DISTANCE CONTACT #30 ALA H 10 THR QG2 3.3 1.00e+00 # DISTANCE CONTACT #30 ALA H 26 LEU HG 5.0 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #30 ALA H 27 LEU HA 3.3 1.00e+00 # #30 ALA H 27 LEU HG 5.0 1.00e+00 # #30 ALA H 27 LEU QD1 5.0 1.00e+00 # #30 ALA H 27 LEU QD2 5.0 1.00e+00 # #30 ALA H 28 ILE HA 5.0 1.00e+00 # #30 ALA H 28 ILE QG2 5.0 1.00e+00 # #30 ALA H 28 ILE QD1 5.0 1.00e+00 # #30 ALA H 29 ASN HA 3.3 1.00e+00 # #30 ALA H 29 ASN QB 2.7 1.00e+00 # #30 ALA H 30 ALA HA 3.3 1.00e+00 # #30 ALA H 30 ALA QB 2.7 1.00e+00 # #30 ALA H 31 VAL HA 5.0 1.00e+00 # #30 ALA H 31 VAL HB 5.0 1.00e+00 # #30 ALA H 31 VAL QG1 5.0 1.00e+00 # CONFIRM VS VAL #30 ALA H 31 VAL QG2 5.0 1.00e+00 # CONFIRM VS VAL #30 ALA H 32 ASP QB 5.0 1.00e+00 # #30 ALA H 33 LEU QB 5.0 1.00e+00 # #ALA 202-30 CCNOE #30 ALA HA 9 ASN HB2 5.0 1.00e+00 # DISTANCE CONTACT #30 ALA HA 9 ASN HB3 5.0 1.00e+00 # DISTANCE CONTACT #30 ALA HA 33 LEU HB2 3.3 1.00e+00 # #30 ALA HA 33 LEU HB3 3.3 1.00e+00 # #30 ALA HA 33 LEU HG 3.3 1.00e+00 # #30 ALA HA 33 LEU QD1 3.3 1.00e+00 # #30 ALA HA 33 LEU QD2 5.0 1.00e+00 # #30 ALA QB 9 ASN HA 5.0 1.00e+00 # DISTANCE CONTACT DUPLICATE #30 ALA QB 9 ASN HB2 3.3 1.00e+00 # DISTANCE CONTACT DUPLICATE #30 ALA QB 9 ASN HB3 3.3 1.00e+00 # DISTANCE CONTACT #30 ALA QB 33 LEU HB2 5.0 1.00e+00 # #30 ALA QB 33 LEU HG 5.0 1.00e+00 # #30 ALA QB 33 LEU QD2 2.7 1.00e+00 # ##VAL 203-31 #31 VAL H 10 THR H 5.0 1.00e+00 # INTERMOLECULAR #31 VAL H 10 THR HA 5.0 1.00e+00 # INTERMOLECULAR #31 VAL H 10 THR HG1 5.0 1.00e+00 # THR 10OH INTERMOLECULAR #31 VAL H 10 THR QG2 5.0 1.00e+00 # DISTANCE CONTACT INTERMOLECULAR #31 VAL H 29 ASN HB2 5.0 1.00e+00 # #31 VAL H 30 ALA HA 5.0 1.00e+00 # #31 VAL H 30 ALA QB 5.0 1.00e+00 # #31 VAL H 31 VAL HA 3.3 1.00e+00 # #31 VAL H 31 VAL HB 3.3 1.00e+00 # #31 VAL H 31 VAL QG1 3.3 1.00e+00 # CONFIRM VS VAL #31 VAL H 31 VAL QG2 3.3 1.00e+00 # CONFIRM VS VAL #31 VAL H 32 ASP HA 5.0 1.00e+00 # #31 VAL H 32 ASP QB 5.0 1.00e+00 # #31 VAL H 33 LEU QB 5.0 1.00e+00 # #VAL 203-31 CCNOE #31 VAL HB 7 LEU QD1 5.0 1.00e+00 # INTERMOLECULAR #31 VAL HB 10 THR HG2 5.0 1.00e+00 # INTERMOLECULAR #31 VAL HB 28 ILE HA 5.0 1.00e+00 ## aH(i)-bH(i+3) #31 VAL QG1 28 ILE HA 5.0 1.00e+00 # HELIX ##ASP 204-32 #32 ASP H 28 ILE HA 5.0 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #32 ASP H 28 ILE QG1 5.0 1.00e+00 # #32 ASP H 28 ILE QG2 5.0 1.00e+00 # #32 ASP H 28 ILE QD1 5.0 1.00e+00 # #32 ASP H 29 ASN HA 5.0 1.00e+00 # #32 ASP H 29 ASN QB 3.3 1.00e+00 # OFF PK. ASN 9QB? #32 ASP H 30 ALA HA 5.0 1.00e+00 # #32 ASP H 30 ALA QB 3.3 1.00e+00 # #32 ASP H 31 VAL HA 3.3 1.00e+00 # #32 ASP H 31 VAL HB 3.3 1.00e+00 # #32 ASP H 31 VAL QG1 3.3 1.00e+00 # CONFIRM VS VAL #32 ASP H 31 VAL QG2 3.3 1.00e+00 # CONFIRM VS VAL #32 ASP H 32 ASP HA 3.3 1.00e+00 # #32 ASP H 32 ASP QB 2.7 1.00e+00 # #32 ASP H 33 LEU HA 5.0 1.00e+00 # OVLP W/ 32HA #32 ASP H 33 LEU HB2 5.0 1.00e+00 # #32 ASP H 33 LEU HB3 3.3 1.00e+00 # #32 ASP H 33 LEU HG 3.3 1.00e+00 # #32 ASP H 34 ASP HA 5.0 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #32 ASP H 34 ASP HB2 5.0 1.00e+00 # #32 ASP H 34 ASP HB3 5.0 1.00e+00 # #ASP 204-32 CCNOE (MAYBE SEES LYS12 QB AND QD?) #32 ASP HA 8 ASN QB 5.0 1.00e+00 # DISTANCE CONTACT #32 ASP HA 9 ASN HB2 5.0 1.00e+00 # DISTANCE CONTACT #32 ASP HA 9 ASN HB3 5.0 1.00e+00 # DISTANCE CONTACT #32 ASP HA 30 ALA QB 5.0 1.00e+00 # #32 ASP HA 35 ILE HB 5.0 1.00e+00 # INTERMOLECULAR #32 ASP HA 35 ILE QG2 5.0 1.00e+00 # INTERMOLECULAR #32 ASP HA 35 ILE QD1 3.3 1.00e+00 # INTERMOLECULAR #32 ASP HA 36 LYS HB2 5.0 1.00e+00 # #32 ASP HA 36 LYS HB3 3.3 1.00e+00 # #32 ASP HA 36 LYS QD 3.3 1.00e+00 # #32 ASP HB2 28 ILE QG2 5.0 1.00e+00 # #32 ASP HB2 28 ILE QD1 5.0 1.00e+00 # #32 ASP HB2 36 LYS QD 3.3 1.00e+00 # #32 ASP HB3 36 LYS QD 5.0 1.00e+00 # ##LEU 205-33 (COMPARE PEAKS HERE VS 8, 9, 10) #33 LEU H 9 ASN H 5.0 1.00e+00 # DISTANCE CONTACT #33 LEU H 9 ASN QB 3.3 1.00e+00 # CONFIRM VS 9QB #33 LEU H 28 ILE HA 3.3 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #33 LEU H 28 ILE QG2 5.0 1.00e+00 # #33 LEU H 29 ASN HA 3.3 1.00e+00 # OR ? ASN #33 LEU H 30 ALA HA 3.3 1.00e+00 # #33 LEU H 30 ALA QB 3.3 1.00e+00 # #33 LEU H 31 VAL HA 5.0 1.00e+00 # #33 LEU H 32 ASP HA 3.3 1.00e+00 # #33 LEU H 32 ASP QB 2.7 1.00e+00 # #33 LEU H 33 LEU HA 3.3 1.00e+00 # #33 LEU H 33 LEU HB2 2.7 1.00e+00 # #33 LEU H 33 LEU HB3 2.7 1.00e+00 # #33 LEU H 33 LEU HG 3.3 1.00e+00 # #33 LEU H 33 LEU QD1 3.3 1.00e+00 # CONFIRM ID #33 LEU H 33 LEU QD2 3.3 1.00e+00 # CONFIRM ID #33 LEU H 34 ASP HA 5.0 1.00e+00 # #33 LEU H 34 ASP HB3 5.0 1.00e+00 # #LEU 205-33 CCNOE #33 LEU HA 36 LYS HB3 3.3 1.00e+00 # #33 LEU HA 36 LYS QD 3.3 1.00e+00 # #33 LEU HG 11 LYS HG3 3.3 1.00e+00 # ARTIFACT #33 LEU HG 13 VAL HA 5.0 1.00e+00 # ARTIFACT #33 LEU HG 13 VAL HB 3.3 1.00e+00 # ARTIFACT #33 LEU HG 13 VAL QG2 5.0 1.00e+00 # ARTIFACT #33 LEU QD1 10 THR HA 5.0 1.00e+00 # ARTIFACT #33 LEU QD1 11 LYS HG2 3.3 1.00e+00 # ARTIFACT #33 LEU QD1 13 VAL HA 3.3 1.00e+00 # ARTIFACT #33 LEU QD1 13 VAL HB 3.3 1.00e+00 # ARTIFACT #33 LEU QD1 13 VAL QG2 3.3 1.00e+00 # ARTIFACT #33 LEU QD1 30 ALA QB 3.3 1.00e+00 # #33 LEU QD2 11 LYS HG2 5.0 1.00e+00 # ARTIFACT #33 LEU QD2 13 VAL HA 5.0 1.00e+00 # ARTIFACT #33 LEU QD2 13 VAL HB 3.3 1.00e+00 # ARTIFACT #33 LEU QD2 13 VAL QG2 3.3 1.00e+00 # ARTIFACT #33 LEU QD2 30 ALA QB 3.3 1.00e+00 # ##ASP 206-34 (COMPARE PEAKS HERE VS 7, 8, 9, 10) #34 ASP H 7 LEU HA 5.0 1.00e+00 # DISTANCE CONTACT V. FAINT #34 ASP H 9 ASN H 3.3 1.00e+00 # DISTANCE CONTACT #34 ASP H 10 THR H 3.3 1.00e+00 # DISTANCE CONTACT #34 ASP H 30 ALA HA 3.3 1.00e+00 # #34 ASP H 30 ALA QB 3.3 1.00e+00 # #34 ASP H 31 VAL HA 5.0 1.00e+00 # #34 ASP H 31 VAL HB 5.0 1.00e+00 # #34 ASP H 32 ASP QB 5.0 1.00e+00 # #34 ASP H 33 LEU HA 3.3 1.00e+00 # #34 ASP H 33 LEU HB2 3.3 1.00e+00 # #34 ASP H 33 LEU HB3 3.3 1.00e+00 # #34 ASP H 34 ASP HA 3.3 1.00e+00 # #34 ASP H 34 ASP HB2 3.3 1.00e+00 # #34 ASP H 34 ASP HB3 3.3 1.00e+00 # #34 ASP H 35 ILE HA 5.0 1.00e+00 # #34 ASP H 35 ILE HB 5.0 1.00e+00 # #34 ASP H 35 ILE HG12 5.0 1.00e+00 # #34 ASP H 35 ILE HG13 5.0 1.00e+00 # #34 ASP H 35 ILE QG2 3.3 1.00e+00 # #34 ASP H 35 ILE QD1 3.3 1.00e+00 # #ASP 206-34 CCNOE #34 ASP HA 9 ASN HA 5.0 1.00e+00 # DISTANCE CONTACT #34 ASP HA 5.0 1.00e+00 # #34 ASP HA 5.0 1.00e+00 # #34 ASP HB2 31 VAL HA 5.0 1.00e+00 # #34 ASP HB3 31 VAL HA 5.0 1.00e+00 # #34 ASP HB3 8 ASN QB 5.0 1.00e+00 # DISTANCE CONTACT #34 ASP HB3 38 ASN HA 5.0 1.00e+00 # 34HB3 OVLP 38HB3 ##ILE 207-35 #35 ILE H 31 VAL HA 5.0 1.00e+00 # #35 ILE H 32 ASP QB 5.0 1.00e+00 # #35 ILE H 34 ASP HA 3.3 1.00e+00 # #35 ILE H 34 ASP HB2 3.3 1.00e+00 # #35 ILE H 34 ASP HB3 3.3 1.00e+00 # #35 ILE H 35 ILE HA 3.3 1.00e+00 # #35 ILE H 35 ILE HB 3.3 1.00e+00 # #35 ILE H 35 ILE HG12 2.7 1.00e+00 # #35 ILE H 35 ILE HG13 3.3 1.00e+00 # #35 ILE H 35 ILE QG2 2.7 1.00e+00 # #35 ILE H 35 ILE QD1 2.7 1.00e+00 # #35 ILE H 36 LYS HB3 3.3 1.00e+00 # #ILE 207-35 CCNOE #35 ILE HB 9 ASN HA 3.3 1.00e+00 # DISTANCE CONTACT DUPLICATE #35 ILE QG2 9 ASN HA 3.3 1.00e+00 # DISTANCE CONTACT ### QG2 ALSO SEES 5QD AND QE INTRAMOLECULARLY. #35 ILE QD1 9 ASN HA 3.3 1.00e+00 # DISTANCE CONTACT ## QD1 ALSO SEES 5QD AND QE INTRAMOLECULARLY. ##LYS 208-36 #36 LYS H 8 ASN QB 5.0 1.00e+00 # DISTANCE CONTACT #36 LYS H 9 ASN HB2 3.3 1.00e+00 # DISTANCE CONTACT #36 LYS H 10 THR HA 3.3 1.00e+00 # DISTANCE CONTACT CONFIRM PRIOR TO REINTRODUCTION #36 LYS H 10 THR HB 3.3 1.00e+00 # DISTANCE CONTACT CONFIRM PRIOR TO REINTRODUCTION #36 LYS H 10 THR QG2 3.3 1.00e+00 # DISTANCE CONTACT CONFIRM PRIOR TO REINTRODUCTION #36 LYS H 35 ILE HA 3.3 1.00e+00 # #36 LYS H 35 ILE HB 3.3 1.00e+00 # #36 LYS H 35 ILE HG12 5.0 1.00e+00 # CROWDED, OVLP 36QD #36 LYS H 35 ILE HG13 5.0 1.00e+00 # #36 LYS H 35 ILE QG2 2.7 1.00e+00 # #36 LYS H 35 ILE QD1 3.3 1.00e+00 # #36 LYS H 36 LYS HA 3.3 1.00e+00 # #36 LYS H 36 LYS HB2 5.0 1.00e+00 # #36 LYS H 36 LYS HB3 3.3 1.00e+00 # #36 LYS H 36 LYS QG 3.3 1.00e+00 # #36 LYS H 36 LYS QD 3.3 1.00e+00 # ##ASN 209-37 #37 ASN H 35 ILE HA 5.0 1.00e+00 # #37 ASN H 35 ILE QG2 5.0 1.00e+00 # #37 ASN H 35 ILE QD1 5.0 1.00e+00 # #37 ASN H 36 LYS HA 3.3 1.00e+00 # #37 ASN H 36 LYS HB2 5.0 1.00e+00 # #37 ASN H 36 LYS HB3 5.0 1.00e+00 # #37 ASN H 36 LYS QG 3.3 1.00e+00 # #37 ASN H 36 LYS QD 3.3 1.00e+00 # #37 ASN H 37 ASN HA 3.3 1.00e+00 # #37 ASN H 37 ASN HB2 3.3 1.00e+00 # #37 ASN H 37 ASN HB3 3.3 1.00e+00 # #37 ASN H 38 ASN HA 5.0 1.00e+00 # #37 ASN H 38 ASN HB3 5.0 1.00e+00 # ##ASN 210-38 #38 ASN H 35 ILE HA 5.0 1.00e+00 # #38 ASN H 35 ILE QG2 5.0 1.00e+00 # #38 ASN H 36 LYS HA 5.0 1.00e+00 # #38 ASN H 36 LYS QG 5.0 1.00e+00 # #38 ASN H 37 ASN HA 3.3 1.00e+00 # #38 ASN H 37 ASN HB2 3.3 1.00e+00 # #38 ASN H 37 ASN HB3 3.3 1.00e+00 # #38 ASN H 38 ASN HA 3.3 1.00e+00 # SELF #38 ASN H 38 ASN HB2 3.3 1.00e+00 # SELF #38 ASN H 38 ASN HB3 3.3 1.00e+00 # SELF #38 ASN H 39 MET HA 5.0 1.00e+00 # #38 ASN H 39 MET HB2 5.0 1.00e+00 # OVLP W/ 36HB2 #38 ASN H 39 MET HB3 5.0 1.00e+00 # OVLP W/ 36HB3 #38 ASN H 42 ILE QG2 5.0 1.00e+00 # #38 ASN H 42 ILE QD1 5.0 1.00e+00 # #ASN 210-38 CCNOE #38 ASN HA 41 GLU QB 5.0 1.00e+00 ## aH(i)-bH(i+3) #38 ASN HA 41 GLU QG 5.0 1.00e+00 # #38 ASN HB2 41 GLU QB 5.0 1.00e+00 # #38 ASN HB2 41 GLU QG 5.0 1.00e+00 # ##MET 211-39 #39 MET H 35 ILE QG2 5.0 1.00e+00 # #39 MET H 36 LYS HA 5.0 1.00e+00 # #39 MET H 37 ASN HA 5.0 1.00e+00 # #39 MET H 37 ASN QB 5.0 1.00e+00 # #39 MET H 38 ASN HA 3.3 1.00e+00 # #39 MET H 38 ASN HB2 3.3 1.00e+00 # #39 MET H 38 ASN HB3 3.3 1.00e+00 # #39 MET H 39 MET HA 3.3 1.00e+00 # SELF #39 MET H 39 MET HB2 2.7 1.00e+00 # SELF #39 MET H 39 MET HB3 2.7 1.00e+00 # SELF #39 MET H 40 GLN HA 5.0 1.00e+00 # OVLP W/ 39HA #39 MET H 40 GLN QB 5.0 1.00e+00 # #39 MET H 42 ILE QG2 5.0 1.00e+00 # #39 MET H 42 ILE QD1 5.0 1.00e+00 # ##GLN 212-40 #40 GLN H 39 MET HA 5.0 1.00e+00 # #40 GLN H 39 MET HB2 5.0 1.00e+00 # #40 GLN H 39 MET HB3 3.3 1.00e+00 # #40 GLN H 40 GLN HA 3.3 1.00e+00 # SELF #40 GLN H 40 GLN QB 2.7 1.00e+00 # SELF #40 GLN H 42 ILE QG2 5.0 1.00e+00 # ##GLU 213-41 #41 GLU H 38 ASN HA 5.0 1.00e+00 # CONFIRM PRIOR TO REINTRODUCTION #41 GLU H 40 GLN HA 5.0 1.00e+00 # OVLP W/ 40HA #41 GLU H 40 GLN QB 2.7 1.00e+00 # #41 GLU H 40 GLN QG 3.3 1.00e+00 # #41 GLU H 41 GLU HA 3.3 1.00e+00 # SELF #41 GLU H 41 GLU QB 2.7 1.00e+00 # SELF #41 GLU H 41 GLU QG 2.7 1.00e+00 # SELF #41 GLU H 42 ILE HA 3.3 1.00e+00 # #41 GLU H 42 ILE HB 5.0 1.00e+00 # #41 GLU H 42 ILE HG12 3.3 1.00e+00 # #41 GLU H 42 ILE HG13 5.0 1.00e+00 # #41 GLU H 42 ILE QG2 5.0 1.00e+00 # #41 GLU H 42 ILE QD1 5.0 1.00e+00 # ##ILE 214-42 (HSQC OVLP W/ 22 AND 63) #42 ILE H 40 GLN QG 5.0 1.00e+00 # #42 ILE H 41 GLU HA 3.3 1.00e+00 # #42 ILE H 41 GLU HG 2.7 1.00e+00 # #42 ILE H 42 ILE HA 3.3 1.00e+00 # SELF #42 ILE H 42 ILE HB 2.7 1.00e+00 # SELF #42 ILE H 42 ILE HG12 3.3 1.00e+00 # SELF #42 ILE H 42 ILE HG13 3.3 1.00e+00 # SELF #42 ILE H 42 ILE QG2 2.7 1.00e+00 # SELF #42 ILE H 42 ILE QD1 2.7 1.00e+00 # SELF #ILE 214-42 CCNOE ##42 ILE QD1 5 TYR QD 5.0 1.00e+00 # INTERMOLECULAR V.VEAK #42 ILE QD1 5 TYR QE 5.0 1.00e+00 # INTERMOLECULAR #42 ILE QD1 35 ILE HA 5.0 1.00e+00 # INTERMOLECULAR #42 ILE QD1 39 MET HA 5.0 1.00e+00 # INTERMOLECULAR #42 ILE QD1 42 ILE HB 5.0 1.00e+00 # INTERMOLECULAR #42 ILE QD1 35 ILE QG2 5.0 1.00e+00 # INTERMOLECULAR ##SER 215-43 #43 SER H 41 GLU HB 5.0 1.00e+00 # #43 SER H 42 ILE HA 2.7 1.00e+00 # #43 SER H 42 ILE HB 3.3 1.00e+00 # #43 SER H 42 ILE HG12 5.0 1.00e+00 # #43 SER H 42 ILE QG2 3.3 1.00e+00 # #43 SER H 42 ILE QD1 5.0 1.00e+00 # #43 SER H 43 SER HA 3.3 1.00e+00 # SELF #43 SER H 43 SER QB 3.3 1.00e+00 # SELF #43 SER H 45 GLU HA 3.3 1.00e+00 # #SER 215-43 CCNOE #43 SER HA 42 ILE QG2 3.3 1.00e+00 # #43 SER HA 42 ILE QD1 5.0 1.00e+00 # ##SER 216-44 (HSQC OVLP W/ 29) #44 SER H 44 SER HA 3.3 1.00e+00 # OVLP W/ 43HA #44 SER H 44 SER QB 3.3 1.00e+00 # OVLP W/ 43QB ##GLU 217-45 (SEES UNK ALA) #45 GLU H 44 SER HA 3.3 1.00e+00 # OVLP W/ 43HA #45 GLU H 44 SER QB 3.3 1.00e+00 # OVLP W/ 43HA #45 GLU H 45 GLU HA 3.3 1.00e+00 # SELF #45 GLU H 45 GLU QB 2.7 1.00e+00 # SELF #45 GLU H 45 GLU HG2 3.3 1.00e+00 # SELF #45 GLU H 45 GLU HG3 3.3 1.00e+00 # SELF #45 GLU H 46 LEU HA 5.0 1.00e+00 # #45 GLU H 46 LEU QB 5.0 1.00e+00 # #45 GLU H 46 LEU QD1 5.0 1.00e+00 # #45 GLU H 46 LEU QD2 5.0 1.00e+00 # ##LEU 218-46 (SEES UNK ALA) #46 LEU H 43 SER HA 3.3 1.00e+00 # HELICAL #46 LEU H 43 SER QB 3.3 1.00e+00 # HELICAL #46 LEU H 45 GLU HA 3.3 1.00e+00 # #46 LEU H 45 GLU QB 2.7 1.00e+00 # #46 LEU H 45 GLU QG 3.3 1.00e+00 # #46 LEU H 46 LEU HA 3.3 1.00e+00 # #46 LEU H 46 LEU QB 2.7 1.00e+00 # #46 LEU H 46 LEU HG 2.7 1.00e+00 # #46 LEU H 46 LEU QD1 2.7 1.00e+00 # #46 LEU H 46 LEU QD2 3.3 1.00e+00 # #46 LEU H 47 GLN QG 3.3 1.00e+00 # #LEU 46 CCNOE #46 LEU QB 43 SER HA 5.0 1.00e+00 # HELICAL #46 LEU QB 43 SER QB 5.0 1.00e+00 # HELICAL ##GLN 219-47 (SEES UNK ALA AND 2 UNK ILE) #47 GLN H 44 SER HA 3.3 1.00e+00 # #47 GLN H 44 SER QB 3.3 1.00e+00 # #47 GLN H 45 GLU QG 5.0 1.00e+00 # #47 GLN H 46 LEU HA 3.3 1.00e+00 # #47 GLN H 46 LEU QB 2.7 1.00e+00 # #47 GLN H 46 LEU QG 3.3 1.00e+00 # #47 GLN H 46 LEU QD1 3.3 1.00e+00 # #47 GLN H 47 GLN HA 3.3 1.00e+00 # OVLP 48HA #47 GLN H 47 GLN QB 2.7 1.00e+00 # #47 GLN H 47 GLN QG 3.3 1.00e+00 # ##GLN 220-48 (MULTIPLE UNIDENTIFIED PKS IN CNNOE) #48 GLN H 48 GLN HA 3.3 1.00e+00 # OVLP 47HA #48 GLN H 48 GLN QB 3.3 1.00e+00 # OVLP 47QB #48 GLN H 48 GLN QG 3.3 1.00e+00 # OVLP 47QG ##SER 221-49 (ALL PKS VERY WEAK) #49 SER H 48 GLN HA 5.0 1.00e+00 # #49 SER H 49 SER HA 5.0 1.00e+00 # #49 SER H 49 SER QB 3.3 1.00e+00 # ##GLU 222-50 (CNNOE FAIRLY WEAK) #50 GLU H 49 SER HA 5.0 1.00e+00 # #50 GLU H 49 SER QB 5.0 1.00e+00 # #50 GLU H 50 GLU HA 5.0 1.00e+00 # #50 GLU H 50 GLU QB 3.3 1.00e+00 # #50 GLU H 50 GLU QG 5.0 1.00e+00 # ##GLN 223-51 (OTHER UNK PKS, NOT ALL ACCOUNTED FOR BY NEARBY 31, 48, AND 62. SEES UNK ALA?) #51 GLN H 50 GLU HA 3.3 1.00e+00 # #51 GLN H 50 GLU QB 5.0 1.00e+00 # #51 GLN H 50 GLU QB 3.3 1.00e+00 # #51 GLN H 51 GLN HA 3.3 1.00e+00 # #51 GLN H 51 GLN QB 3.3 1.00e+00 # #51 GLN H 51 GLN QG 5.0 1.00e+00 # ##SER 224-52 (MULTIPLE UNIDENTIFIED PKS, POSSIBLY OVLP HSQC PK17) #52 SER H 50 GLU HA 5.0 1.00e+00 # #52 SER H 52 SER QB 3.3 1.00e+00 # #52 SER H 54 GLN HA 5.0 1.00e+00 # ##LYS 225-53 (SEES A LEU) #53 LYS H 52 SER HA 5.0 1.00e+00 # #53 LYS H 52 SER QB 5.0 1.00e+00 # ##GLN 226-54 (MULTIPLE UNIDENTIFIED PKS, MANY OVLP HSQC 5, 25, or 36) #54 GLN H 53 LYS HA 3.3 1.00e+00 # #54 GLN H 53 LYS QB 5.0 1.00e+00 # #54 GLN H 54 GLN HA 3.3 1.00e+00 # #54 GLN H 54 GLN QB 3.3 1.00e+00 # #54 GLN H 54 GLN QG 3.3 1.00e+00 # ##LYS 227-55 (LOCATION UNK) ##GLN 228-56 (OVLP WITH 57 AND 25) #56 GLN H 55 LYS QB 5.0 1.00e+00 # #56 GLN H 56 GLN HA 3.3 1.00e+00 # #56 GLN H 56 GLN QB 2.7 1.00e+00 # ##TYR 229-57 (HSQC OVLP WITH 56 AND ALSO 25) ##GLY 230-58 (NO PKS IN CNNOE) ##THR 231-59 (NO PKS IN CNNOE) ##THR 232-60 (LOCATION UNK) ##LEU 233-61 #61 LEU H 60 THR HA 3.3 1.00e+00 # #61 LEU H 60 THR HB 5.0 1.00e+00 # #61 LEU H 61 LEU HA 3.3 1.00e+00 # #61 LEU H 61 LEU QB 2.7 1.00e+00 # #61 LEU H 61 LEU HG 3.3 1.00e+00 # #61 LEU H 61 LEU QD1 5.0 1.00e+00 # ##GLN 234-62 (HSQC OVLP W/ MANY PKS) #62 GLN H 61 LEU HA 3.3 1.00e+00 # #62 GLN H 61 LEU QB 5.0 1.00e+00 # #62 GLN H 61 LEU HG 5.0 1.00e+00 # #62 GLN H 61 LEU QD1 3.3 1.00e+00 # #62 GLN H 62 GLN HA 3.3 1.00e+00 # #62 GLN H 62 GLN QB 2.7 1.00e+00 # #62 GLN H 62 GLN QG 2.7 1.00e+00 # ##ASN 235-63 (HSQC OVLP W/ 42) #63 ASN H 63 ASN HA 5.0 1.00e+00 # #63 ASN H 63 ASN QB 5.0 1.00e+00 # #63 ASN H 64 LEU HA 3.3 1.00e+00 # #63 ASN H 64 LEU QB 5.0 1.00e+00 # #63 ASN H 64 LEU QD1 3.3 1.00e+00 # ##LEU 236-64 #64 LEU H 63 ASN HA 3.3 1.00e+00 # #64 LEU H 63 ASN QB 5.0 1.00e+00 # #64 LEU H 64 LEU HA 3.3 1.00e+00 # #64 LEU H 64 LEU QB 2.7 1.00e+00 # #64 LEU H 64 LEU HG 3.3 1.00e+00 # #64 LEU H 64 LEU QD1 3.3 1.00e+00 # #64 LEU H 65 ALA HA 3.3 1.00e+00 # #64 LEU H 65 ALA QB 3.3 1.00e+00 # ##ALA 237-65 #65 ALA H 64 LEU HA 3.3 1.00e+00 # #65 ALA H 64 LEU QB 3.3 1.00e+00 # #65 ALA H 64 LEU HG 5.0 1.00e+00 # #65 ALA H 64 LEU QD1 5.0 1.00e+00 # #65 ALA H 65 ALA HA 5.0 1.00e+00 # #65 ALA H 65 ALA QB 3.3 1.00e+00 # ##LYS 238-66 #66 LYS H 65 ALA HA 5.0 1.00e+00 # #66 LYS H 65 ALA QB 5.0 1.00e+00 # #66 LYS H 66 LYS HA 3.3 1.00e+00 # #66 LYS H 66 LYS QB 3.3 1.00e+00 # #66 LYS H 66 LYS QD 3.3 1.00e+00 # ##GLN 239-67 (LOCATION UNK) ##ASN 240-68 (LOCATION UNK) ##ARG 241-69 (LOCATION UNK) ##ILE 242-70 #70 ILE H 69 ARG HA 3.3 1.00e+00 # #70 ILE H 69 ARG QB 3.3 1.00e+00 # #70 ILE H 70 ILE HA 3.3 1.00e+00 # #70 ILE H 70 ILE HB 3.3 1.00e+00 # #70 ILE H 70 ILE HG12 5.0 1.00e+00 # #70 ILE H 70 ILE HG13 5.0 1.00e+00 # #70 ILE H 70 ILE QG2 3.3 1.00e+00 # #70 ILE H 70 ILE QD1 5.0 1.00e+00 # ##ILE 243-71 #71 ILE H 70 ILE HA 3.3 1.00e+00 # #71 ILE H 70 ILE HB 3.3 1.00e+00 # #71 ILE H 70 ILE HG12 3.3 1.00e+00 # #71 ILE H 70 ILE HG13 3.3 1.00e+00 # #71 ILE H 71 ILE HA 3.3 1.00e+00 # #71 ILE H 71 ILE HB 3.3 1.00e+00 # #71 ILE H 71 ILE HG12 3.3 1.00e+00 # #71 ILE H 71 ILE HG13 3.3 1.00e+00 # #71 ILE H 71 ILE QG2 3.3 1.00e+00 # #71 ILE H 71 ILE QD1 3.3 1.00e+00 # ##LYS 244-72 (LOCATION UNK) ##################### INTERMOLECULAR INTERACTIONS ############################ 5 TYR QD 210 ASN QB 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTERMOLECULAR 5 TYR QD 210 ASN H 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTERMOLECULAR 5 TYR QE 214 ILE HA 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTERMOLECULAR 5 TYR QE 214 ILE QG2 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTERMOLECULAR V.WEAK 5 TYR QE 214 ILE QD1 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTERMOLECULAR 6 GLU H 210 ASN HD21 5.0 1.00e+00 # SIDE CHAIN PEAK 6 GLU H 210 ASN HD22 5.0 1.00e+00 # SIDE CHAIN PEAK 9 ASN HB2 202 ALA QB 5.0 1.00e+00 # CONFIRMED INTERMOLECULAR 9 ASN HB3 202 ALA QB 5.0 1.00e+00 # CONFIRMED INTERMOLECULAR #9 ASN HD21 198 LEU H 5.0 1.00e+00 # SIDE CHAIN PEAK INTERMOLECULAR? #9 ASN HD22 198 LEU H 5.0 1.00e+00 # SIDE CHAIN PEAK INTERMOLECULAR? #9 ASN HD21 199 LEU H 5.0 1.00e+00 # SIDE CHAIN PEAK INTERMOLECULAR? #9 ASN HD22 199 LEU H 5.0 1.00e+00 # SIDE CHAIN PEAK INTERMOLECULAR? 10 THR HA 202 ALA QB 3.3 1.00e+00 # DR. SAAD REQUESTED 13 VAL QG1 199 LEU HB2 5.0 1.00e+00 # DHF 13 VAL QG1 199 LEU HB3 5.0 1.00e+00 # DHF 13 VAL QG1 199 LEU QD1 5.0 1.00e+00 # CLOSEST 13 VAL QG1 199 LEU QD2 5.0 1.00e+00 # DHF 13 VAL QG2 202 ALA QB 3.3 1.00e+00 # DR. SAAD REQUESTED 13 VAL QG1 202 ALA QB 5.0 1.00e+00 # DR. SAAD REQUESTED 17 PHE QD 186 ALA HA 5.0 1.00e+00 # INTERMOLECULAR FAINT #17 PHE QD 186 ALA QB 5.0 1.00e+00 # INTERMOLECULAR V.FAINT 17 PHE QD 189 PHE QE 3.3 1.00e+00 # INTERMOLECULAR 17 PHE QE 189 PHE QD 3.3 1.00e+00 # INTERMOLECULAR RECIPROCAL 17 PHE QD 191 LEU QD1 3.3 1.00e+00 # INTERMOLECULAR 17 PHE QD 191 LEU QD2 5.0 1.00e+00 # INTERMOLECULAR 17 PHE QE 191 LEU QD1 3.3 1.00e+00 # INTERMOLECULAR 17 PHE QE 195 ASP HB3 5.0 1.00e+00 # INTERMOLECULAR 17 PHE HZ 195 ASP HA 5.0 1.00e+00 # INTERMOLECULAR 17 PHE HZ 195 ASP HB3 5.0 1.00e+00 # INTERMOLECULAR 17 PHE HZ 195 ASP HB2 5.0 1.00e+00 # INTERMOLECULAR #19 LEU HG 188 ALA QB 5.0 1.00e+00 # INTERMOLECULAR V. FAINT OVERLAP W/ VAL 13? 31 VAL HB 179 LEU QD1 5.0 1.00e+00 # INTERMOLECULAR 31 VAL HB 182 THR HG2 5.0 1.00e+00 # INTERMOLECULAR #31 VAL H 182 THR H 5.0 1.00e+00 # INTERMOLECULAR #31 VAL H 182 THR HA 5.0 1.00e+00 # INTERMOLECULAR 31 VAL H 182 THR HG1 5.0 1.00e+00 # THR 10OH INTERMOLECULAR 31 VAL H 182 THR QG2 5.0 1.00e+00 # DISTANCE CONTACT INTERMOLECULAR 32 ASP HA 207 ILE HB 5.0 1.00e+00 # INTERMOLECULAR 32 ASP HA 207 ILE QG2 5.0 1.00e+00 # INTERMOLECULAR 32 ASP HA 207 ILE QD1 3.3 1.00e+00 # INTERMOLECULAR 34 ASP HA 179 LEU QD2 5.0 1.00e+00 # INTERMOLECULAR 34 ASP HB2 179 LEU QD1 5.0 1.00e+00 # INTERMOLECULAR 34 ASP HB2 179 LEU QD2 5.0 1.00e+00 # INTERMOLECULAR QD2 is stronger than QD1 34 ASP HB3 179 LEU QD1 5.0 1.00e+00 # INTERMOLECULAR 34 ASP HB3 179 LEU QD2 5.0 1.00e+00 # INTERMOLECULAR QD2 is stronger than QD1 34 ASP HB3 182 THR QG2 5.0 1.00e+00 # INTERMOLECULAR OVLP w/ 7QD1 confirm prior to inclusion #42 ILE QD1 207 ILE HA 5.0 1.00e+00 # INTERMOLECULAR OVERLAP 42 ILE QD1 211 MET HA 5.0 1.00e+00 # INTERMOLECULAR #42 ILE QD1 214 ILE HA 5.0 1.00e+00 # INTERMOLECULAR #43 SER HA 218 LEU HG 5.0 1.00e+00 # INTERMOLECULAR #43 SER HA 218 LEU QD1 5.0 1.00e+00 # INTERMOLECULAR #43 SER HA 218 LEU QD2 5.0 1.00e+00 # INTERMOLECULAR ############################################################################## 177 TYR QD 38 ASN QB 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTERMOLECULAR 177 TYR QD 38 ASN H 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTERMOLECULAR 177 TYR QE 42 ILE HA 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTERMOLECULAR 177 TYR QE 42 ILE QG2 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTERMOLECULAR V.WEAK 177 TYR QE 42 ILE QD1 5.0 1.00e+00 # CONFIRMED RECIPROCAL INTERMOLECULAR 178 GLU H 38 ASN HD21 5.0 1.00e+00 # SIDE CHAIN PEAK 178 GLU H 38 ASN HD22 5.0 1.00e+00 # SIDE CHAIN PEAK 181 ASN HB2 30 ALA QB 5.0 1.00e+00 # CONFIRMED INTERMOLECULAR 181 ASN HB3 30 ALA QB 5.0 1.00e+00 # CONFIRMED INTERMOLECULAR #181 ASN HD21 26 LEU H 5.0 1.00e+00 # SIDE CHAIN PEAK INTERMOLECULAR? #181 ASN HD22 26 LEU H 5.0 1.00e+00 # SIDE CHAIN PEAK INTERMOLECULAR? #181 ASN HD21 27 LEU H 5.0 1.00e+00 # SIDE CHAIN PEAK INTERMOLECULAR? #181 ASN HD22 27 LEU H 5.0 1.00e+00 # SIDE CHAIN PEAK INTERMOLECULAR? 182 THR HA 30 ALA QB 3.3 1.00e+00 # DR. SAAD REQUESTED 185 VAL QG1 27 LEU HB2 5.0 1.00e+00 # DHF 185 VAL QG1 27 LEU HB3 5.0 1.00e+00 # DHF 185 VAL QG1 27 LEU QD1 5.0 1.00e+00 # CLOSEST 185 VAL QG1 27 LEU QD2 5.0 1.00e+00 # DHF 185 VAL QG2 30 ALA QB 3.3 1.00e+00 # DR. SAAD REQUESTED 185 VAL QG1 30 ALA QB 5.0 1.00e+00 # DR. SAAD REQUESTED 189 PHE QD 14 ALA HA 5.0 1.00e+00 # INTERMOLECULAR FAINT #189 PHE QD 14 ALA QB 5.0 1.00e+00 # INTERMOLECULAR V.FAINT 189 PHE QD 17 PHE QE 3.3 1.00e+00 # INTERMOLECULAR 189 PHE QE 17 PHE QD 3.3 1.00e+00 # INTERMOLECULAR RECIPROCAL 189 PHE QD 19 LEU QD1 3.3 1.00e+00 # INTERMOLECULAR 189 PHE QD 19 LEU QD2 5.0 1.00e+00 # INTERMOLECULAR 189 PHE QE 19 LEU QD1 3.3 1.00e+00 # INTERMOLECULAR 189 PHE QE 23 ASP HB3 5.0 1.00e+00 # INTERMOLECULAR 189 PHE HZ 23 ASP HA 5.0 1.00e+00 # INTERMOLECULAR 189 PHE HZ 23 ASP HB3 5.0 1.00e+00 # INTERMOLECULAR 189 PHE HZ 23 ASP HB2 5.0 1.00e+00 # INTERMOLECULAR #191 LEU HG 16 ALA QB 5.0 1.00e+00 # INTERMOLECULAR V. FAINT OVERLAP W/ VAL 13? 203 VAL HB 7 LEU QD1 5.0 1.00e+00 # INTERMOLECULAR 203 VAL HB 10 THR HG2 5.0 1.00e+00 # INTERMOLECULAR #203 VAL H 10 THR H 5.0 1.00e+00 # INTERMOLECULAR #203 VAL H 10 THR HA 5.0 1.00e+00 # INTERMOLECULAR 203 VAL H 10 THR HG1 5.0 1.00e+00 # THR 10OH INTERMOLECULAR 203 VAL H 10 THR QG2 5.0 1.00e+00 # DISTANCE CONTACT INTERMOLECULAR 204 ASP HA 35 ILE HB 5.0 1.00e+00 # INTERMOLECULAR 204 ASP HA 35 ILE QG2 5.0 1.00e+00 # INTERMOLECULAR 204 ASP HA 35 ILE QD1 3.3 1.00e+00 # INTERMOLECULAR 206 ASP HA 7 LEU QD2 5.0 1.00e+00 # INTERMOLECULAR 206 ASP HB2 7 LEU QD1 5.0 1.00e+00 # INTERMOLECULAR 206 ASP HB2 7 LEU QD2 5.0 1.00e+00 # INTERMOLECULAR QD2 is stronger than QD1 206 ASP HB3 7 LEU QD1 5.0 1.00e+00 # INTERMOLECULAR 206 ASP HB3 7 LEU QD2 5.0 1.00e+00 # INTERMOLECULAR QD2 is stronger than QD1 206 ASP HB3 10 THR QG2 5.0 1.00e+00 # INTERMOLECULAR OVLP w/ 7QD1 confirm prior to inclusion #214 ILE QD1 35 ILE HA 5.0 1.00e+00 # INTERMOLECULAR OVERLAP 214 ILE QD1 39 MET HA 5.0 1.00e+00 # INTERMOLECULAR #214 ILE QD1 42 ILE HA 5.0 1.00e+00 # INTERMOLECULAR #215 SER HA 46 LEU HG 5.0 1.00e+00 # INTERMOLECULAR #215 SER HA 46 LEU QD1 5.0 1.00e+00 # INTERMOLECULAR #215 SER HA 46 LEU QD2 5.0 1.00e+00 # INTERMOLECULAR#Output file generated from talos output(pred.tab) manually, not with talos2aco.perl which belongs to MFS