NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
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7026 |
1jvr   |
cing | 1-original | 4 | DYANA/DIANA | distance | NOE | simple |
#--------------------------------------------------------------- # HN[i]-HN[i+1] #--------------------------------------------------------------- 41 PHE HN 42 ASP HN 2.70 1.00E+00 # hn[i]-hn[i+1] 42 ASP HN 43 PHE HN 2.70 1.00E+00 # hn[i]-hn[i+1] 43 PHE HN 44 GLN HN 2.70 1.00E+00 # hn[i]-hn[i+1] 44 GLN HN 45 GLN HN 2.70 1.00E+00 # hn[i]-hn[i+1] 45 GLN HN 46 LEU HN 2.70 1.00E+00 # hn[i]-hn[i+1] 46 LEU HN 47 ARG HN 2.70 1.00E+00 # hn[i]-hn[i+1] 47 ARG HN 48 ARG HN 2.70 1.00E+00 # hn[i]-hn[i+1] 48 ARG HN 49 PHE HN 2.70 1.00E+00 # hn[i]-hn[i+1] 49 PHE HN 50 LEU HN 2.70 1.00E+00 # hn[i]-hn[i+1] 50 LEU HN 51 LYS HN 2.70 1.00E+00 # hn[i]-hn[i+1] 51 LYS HN 52 LEU HN 2.70 1.00E+00 # hn[i]-hn[i+1] 52 LEU HN 53 ALA HN 2.70 1.00E+00 # hn[i]-hn[i+1] 53 ALA HN 54 LEU HN 2.70 1.00E+00 # hn[i]-hn[i+1] 54 LEU HN 55 LYS HN 2.70 1.00E+00 # hn[i]-hn[i+1] 55 LYS HN 56 THR HN 2.70 1.00E+00 # hn[i]-hn[i+1] #--------------------------------------------------------------- # HN[i]-HN[i+2] #--------------------------------------------------------------- 41 PHE HN 43 PHE HN 5.00 1.00E+00 # hn[i]-hn[i+2] 42 ASP HN 44 GLN HN 5.00 1.00E+00 # hn[i]-hn[i+2] 43 PHE HN 45 GLN HN 5.00 1.00E+00 # hn[i]-hn[i+2] 45 GLN HN 47 ARG HN 5.00 1.00E+00 # hn[i]-hn[i+2] 46 LEU HN 48 ARG HN 5.00 1.00E+00 # hn[i]-hn[i+2] 48 ARG HN 50 LEU HN 5.00 1.00E+00 # hn[i]-hn[i+2] 49 PHE HN 51 LYS HN 5.00 1.00E+00 # hn[i]-hn[i+2] 50 LEU HN 52 LEU HN 5.00 1.00E+00 # hn[i]-hn[i+2] 51 LYS HN 53 ALA HN 5.00 1.00E+00 # hn[i]-hn[i+2] 52 LEU HN 54 LEU HN 5.00 1.00E+00 # hn[i]-hn[i+2] 53 ALA HN 55 LYS HN 5.00 1.00E+00 # hn[i]-hn[i+2] 54 LEU HN 56 THR HN 5.00 1.00E+00 # hn[i]-hn[i+2] #--------------------------------------------------------------- # HA[i]-HN[i+3] #--------------------------------------------------------------- 42 ASP HA 45 GLN HN 5.00 1.00E+00 # ha[i]-hn[i+3] 43 PHE HA 46 LEU HN 5.00 1.00E+00 # ha[i]-hn[i+3] 44 GLN HA 47 ARG HN 5.00 1.00E+00 # ha[i]-hn[i+3] 46 LEU HA 49 PHE HN 5.00 1.00E+00 # ha[i]-hn[i+3] 47 ARG HA 50 LEU HN 5.00 1.00E+00 # ha[i]-hn[i+3] 49 PHE HA 52 LEU HN 5.00 1.00E+00 # ha[i]-hn[i+3] 50 LEU HA 53 ALA HN 5.00 1.00E+00 # ha[i]-hn[i+3] #--------------------------------------------------------------- # HA[i]-HB[i+3] #--------------------------------------------------------------- 43 PHE HA 46 LEU HB2 3.30 1.00E+00 # ha[i]-hb[i+3] 43 PHE HA 46 LEU HB3 3.30 1.00E+00 # ha[i]-hb[i+3] 44 GLN HA 47 ARG HB2 3.30 1.00E+00 # ha[i]-hb[i+3] 44 GLN HA 47 ARG HB3 3.30 1.00E+00 # ha[i]-hb[i+3] # 46 LEU HA 49 PHE HB2 3.30 1.00E+00 # ha[i]-hb[i+3] 46 LEU HA 49 PHE HB3 3.30 1.00E+00 # ha[i]-hb[i+3] 47 ARG HA 50 LEU HB2 3.30 1.00E+00 # ha[i]-hb[i+3] # 47 ARG HA 50 LEU HB3 3.30 1.00E+00 # ha[i]-hb[i+3] 49 PHE HA 52 LEU HB2 3.30 1.00E+00 # ha[i]-hb[i+3] 49 PHE HA 52 LEU HB3 3.30 1.00E+00 # ha[i]-hb[i+3] 50 LEU HA 53 ALA QB 3.80 1.00E+00 # ha[i]-hb[i+3] 51 LYS HA 54 LEU HB3 3.30 1.00E+00 # ha[i]-hb[i+3] 51 LYS HA 54 LEU HB2 3.30 1.00E+00 # ha[i]-hb[i+3] #--------------------------------------------------------------- # Two tight turns #--------------------------------------------------------------- # HN[i]-HN[i+1] #--------------------------------------------------------------- 58 ILE HN 59 TRP HN 2.70 1.00E+00 # hn[i]-hn[i+1] 59 TRP HN 60 LEU HN 2.70 1.00E+00 # hn[i]-hn[i+1] 60 LEU HN 61 ASN HN 2.70 1.00E+00 # hn[i]-hn[i+1] #--------------------------------------------------------------- # HN[i]-HN[i+2] #--------------------------------------------------------------- 58 ILE HN 60 LEU HN 5.00 1.00E+00 # hn[i]-hn[i+2] 59 TRP HN 61 ASN HN 5.00 1.00E+00 # hn[i]-hn[i+2] 61 ASN HN 63 ILE HN 5.00 1.00E+00 # hn[i]-hn[i+2] #--------------------------------------------------------------- # HA[i]-HN[i+2] #--------------------------------------------------------------- 57 PRO HA 59 TRP HN 5.00 1.00E+00 # ha[i]-hn[i+2] 58 ILE HA 60 LEU HN 5.00 1.00E+00 # ha[i]-hn[i+2] 59 TRP HA 61 ASN HN 5.00 1.00E+00 # ha[i]-hn[i+2] 61 ASN HA 63 ILE HN 5.00 1.00E+00 # ha[i]-hn[i+2] #--------------------------------------------------------------- # HA[i]-HN[i+3] #--------------------------------------------------------------- 60 LEU HA 63 ILE HN 3.30 1.00E+00 # ha[i]-hn[i+3] #-------------------------------------------------------------- # HELIX III #------------------------------------------------------------- # HYDROGEN BONDS #------------------------------------------------------------- 65 TYR O 69 ALA HN 2.20 1.00E+00 # H-bond 66 SER O 70 SER HN 2.20 1.00E+00 # H-bond 67 LEU O 71 LEU HN 2.20 1.00E+00 # H-bond 68 LEU O 72 ILE HN 2.20 1.00E+00 # H-bond #------------------------------------------------------------- # HN[i]-HN[i+1] #------------------------------------------------------------- 65 TYR HN 66 SER HN 2.70 1.00E+00 66 SER HN 67 LEU HN 2.70 1.00E+00 67 LEU HN 68 LEU HN 2.70 1.00E+00 68 LEU HN 69 ALA HN 2.70 1.00E+00 69 ALA HN 70 SER HN 2.70 1.00E+00 70 SER HN 71 LEU HN 2.70 1.00E+00 71 LEU HN 72 ILE HN 2.70 1.00E+00 #------------------------------------------------------------- # HN[i]-HN[i+2] #------------------------------------------------------------- 65 TYR HN 67 LEU HN 5.00 1.00E+00 66 SER HN 68 LEU HN 5.00 1.00E+00 69 ALA HN 71 LEU HN 5.00 1.00E+00 70 SER HN 72 ILE HN 5.00 1.00E+00 #------------------------------------------------------------- # HA[i]-HN[i+3] #------------------------------------------------------------- 65 TYR HA 68 LEU HN 5.00 1.00E+00 68 LEU HA 71 LEU HN 5.00 1.00E+00 #------------------------------------------------------------- # HA-HB[i+3] #------------------------------------------------------------- # 66 SER HA 69 ALA QB 3.80 1.00E+00 66 SER HA 69 ALA QB 5.50 1.00E+00 67 LEU HA 70 SER HB3 3.30 1.00E+00 67 LEU HA 70 SER HB2 3.30 1.00E+00 69 ALA HA 72 ILE HB 3.30 1.00E+00 #------------------------------------------------------------- # HELIX IV #------------------------------------------------------------- # HYDROGEN BONDS #------------------------------------------------------------- 81 VAL O 85 ASN HN 2.20 1.00E+00 # H-bond 82 GLU O 86 ILE HN 2.20 1.00E+00 # H-bond 83 ILE O 87 LEU HN 2.20 1.00E+00 # H-bond 84 ILE O 88 VAL HN 2.20 1.00E+00 # H-bond 85 ASN O 89 LYS HN 2.20 1.00E+00 # H-bond 86 ILE O 90 ASN HN 2.20 1.00E+00 # H-bond 87 LEU O 91 GLN HN 2.20 1.00E+00 # H-bond 88 VAL O 92 VAL HN 2.20 1.00E+00 # H-bond 89 LYS O 93 SER HN 2.20 1.00E+00 # H-bond #------------------------------------------------------------ # HN[i]-HN[i+1] #------------------------------------------------------------ 79 ARG HN 80 VAL HN 2.70 1.00E+00 80 VAL HN 81 VAL HN 2.70 1.00E+00 81 VAL HN 82 GLU HN 2.70 1.00E+00 82 GLU HN 83 ILE HN 2.70 1.00E+00 83 ILE HN 84 ILE HN 2.70 1.00E+00 84 ILE HN 85 ASN HN 2.70 1.00E+00 85 ASN HN 86 ILE HN 2.70 1.00E+00 86 ILE HN 87 LEU HN 2.70 1.00E+00 87 LEU HN 88 VAL HN 2.70 1.00E+00 88 VAL HN 89 LYS HN 2.70 1.00E+00 89 LYS HN 90 ASN HN 2.70 1.00E+00 90 ASN HN 91 GLN HN 2.70 1.00E+00 91 GLN HN 92 VAL HN 2.70 1.00E+00 92 VAL HN 93 SER HN 2.70 1.00E+00 #------------------------------------------------------------ # HN[i]-HN[i+2] #------------------------------------------------------------ 79 ARG HN 81 VAL HN 5.00 1.00E+00 83 ILE HN 85 ASN HN 5.00 1.00E+00 84 ILE HN 86 ILE HN 5.00 1.00E+00 85 ASN HN 87 LEU HN 5.00 1.00E+00 86 ILE HN 88 VAL HN 5.00 1.00E+00 88 VAL HN 90 ASN HN 5.00 1.00E+00 91 GLN HN 93 SER HN 5.00 1.00E+00 #------------------------------------------------------------ # HA[i]-HN[i+3] #------------------------------------------------------------ 86 ILE HA 89 LYS HN 5.00 1.00E+00 80 VAL HA 83 ILE HN 5.00 1.00E+00 81 VAL HA 84 ILE HN 5.00 1.00E+00 83 ILE HA 86 ILE HN 5.00 1.00E+00 84 ILE HA 87 LEU HN 5.00 1.00E+00 85 ASN HA 88 VAL HN 5.00 1.00E+00 87 LEU HA 90 ASN HN 5.00 1.00E+00 88 VAL HA 91 GLN HN 5.00 1.00E+00 #------------------------------------------------------------ # HA[i]-HB[i+3] #------------------------------------------------------------ 80 VAL HA 83 ILE HB 3.30 1.00E+00 81 VAL HA 84 ILE HB 3.30 1.00E+00 83 ILE HA 86 ILE HB 3.30 1.00E+00 84 ILE HA 87 LEU HB2 3.30 1.00E+00 # 84 ILE HA 87 LEU HB3 3.30 1.00E+00 85 ASN HA 88 VAL HB 3.30 1.00E+00 86 ILE HA 89 LYS HB2 3.30 1.00E+00 86 ILE HA 89 LYS HB3 3.30 1.00E+00 87 LEU HA 90 ASN HB3 3.30 1.00E+00 87 LEU HA 90 ASN HB2 3.30 1.00E+00 #------------------------------------------------------------ # INTER- and INTRA-RESIDUE NOEs #------------------------------------------------------------ # Arg17 #------------------------------------------------------------ 17 ARG HA 18 GLY HN 2.70 1.00E+00 #------------------------------------------------------------ # Leu19 #------------------------------------------------------------ # 19 LEU HA 19 LEU QD2 3.20 1.00E+00 # spin diffusion 19 LEU HA 19 LEU QD1 3.20 1.00E+00 # downfield md = pro-R 19 LEU HN 19 LEU QD1 3.80 1.00E+00 19 LEU HN 19 LEU HB2 2.70 1.00E+00 # upfield hb = pro-R 20 SER HN 19 LEU QD2 5.50 1.00E+00 # 3.8->5.50 19 LEU HA 19 LEU HB2 5.00 1.00E+00 # noe's used to determine 19 LEU HA 19 LEU HB3 5.00 1.00E+00 # stereochemistry of L19 19 LEU HB3 20 SER HN 5.00 1.00E+00 # 19 LEU HB2 20 SER HN 5.00 1.00E+00 # spin diffusion 19 LEU HN 20 SER HN 5.00 1.00E+00 19 LEU HN 18 GLY HN 5.00 1.00E+00 19 LEU HA 20 SER HN 2.70 1.00E+00 # s/m 19 LEU HN 18 GLY CA 3.20 1.00E+00 # s/m 19 LEU QD1 60 LEU QD1 3.70 1.00E+00 19 LEU QD1 54 LEU QD1 3.70 1.00E+00 #------------------------------------------------------------ # His22 #------------------------------------------------------------ 22 HIS HA 25 LEU HN 5.00 1.00E+00 22 HIS HA 23 HIS HN 5.00 1.00E+00 22 HIS HA 25 LEU CB 4.30 1.00E+00 #------------------------------------------------------------ # Trp24 # Helix I #----------------------------------------------------------- 25 LEU HN 24 TRP HB3 2.70 1.00E+00 # s/ downfield Hb = pro-S 24 TRP HA 24 TRP HE3 2.70 1.00E+00 # s 24 TRP HE1 28 LEU QD2 3.20 1.00E+00 # s/m # 28 LEU HB3 24 TRP HE1 5.00 1.00E+00 # w spin diffusion # 28 LEU QD1 24 TRP HE1 5.50 1.00E+00 # w spin diffusion 25 LEU HN 24 TRP HD1 5.00 1.00E+00 # w/m 24 TRP HB2 19 LEU QD2 3.80 1.00E+00 # m/s 27 PHE HB3 24 TRP HE3 5.00 1.00E+00 # 27 PHE HB3 24 TRP HZ3 5.00 1.00E+00 # w/ spin diffusion 27 PHE HB3 24 TRP HZ2 5.00 1.00E+00 # w 50 LEU QD2 24 TRP HZ3 3.20 1.00E+00 # s 24 TRP HE1 28 LEU HB2 5.00 1.00E+00 # w 50 LEU QD2 24 TRP HE3 3.80 1.00E+00 # m/w 50 LEU QD2 24 TRP HH2 5.50 1.00E+00 # w/m 27 PHE QR 24 TRP HE3 7.80 1.00E+00 # w 24 TRP HH2 27 PHE QR 5.00 1.00E+00 # m/s 46 LEU QD1 24 TRP HZ3 5.50 1.00E+00 # w/m 24 TRP HN 24 TRP HB2 2.70 1.00E+00 # s 24 TRP HN 24 TRP HB3 2.70 1.00E+00 # s 24 TRP HA 24 TRP HB2 2.70 1.00E+00 # s/ upfield Hb = pro-R 24 TRP HA 50 LEU QD2 5.50 1.00E+00 24 TRP HA 27 PHE QR 7.30 1.00E+00 # s/m # 24 TRP HB2 19 LEU QD1 5.50 1.00E+00 # w/m spin diffusion # 24 TRP HB3 19 LEU QD2 5.50 1.00E+00 # w/m spin diffusion 24 TRP HB2 21 THR HA 5.00 1.00E+00 24 TRP HB3 21 THR HA 3.30 1.00E+00 #----------------------------------------------------------- # Leu25 # Helix I #----------------------------------------------------------- 25 LEU HN 21 THR QG2 5.50 1.00E+00 25 LEU HN 25 LEU HB3 2.70 1.00E+00 # s/ downfield Hb = pro-R # 25 LEU HA 25 LEU HB3 2.70 1.00E+00 # s 25 LEU HA 25 LEU HB2 2.70 1.00E+00 25 LEU HA 25 LEU QD1 3.20 1.00E+00 # s/ upfield md = pro-R 25 LEU HB2 25 LEU QD1 3.20 1.00E+00 # s 25 LEU HB3 25 LEU QD2 3.20 1.00E+00 # s/ 26 ASN HN 25 LEU HB3 3.30 1.00E+00 # m/s 25 LEU HN 21 THR QG2 5.50 1.00E+00 25 LEU HN 21 THR HA 5.00 1.00E+00 # HN to HA (i,i+3) 25 LEU HB3 21 THR QG2 5.50 1.00E+00 25 LEU QD2 21 THR QG2 4.30 1.00E+00 #3.7->4.3 #----------------------------------------------------------- # Leu28 # Helix I #----------------------------------------------------------- 28 LEU HN 27 PHE HB3 2.70 1.00E+00 # s 28 LEU HN 28 LEU HB2 2.70 1.00E+00 # s 28 LEU HN 28 LEU HB3 2.70 1.00E+00 # s/ upfield Hb = pro-R 28 LEU HA 28 LEU QD1 3.20 1.00E+00 # s/ upfield md = pro-R 28 LEU HA 28 LEU HG 5.00 1.00E+00 # w 28 LEU HA 28 LEU HB2 2.70 1.00E+00 # s 28 LEU HA 31 ALA QB 3.80 1.00E+00 31 ALA QB 28 LEU QD1 7.80 1.00E+00 25 LEU HA 28 LEU QD2 5.50 1.00E+00 # m/s, 3.8->5.5 25 LEU QD1 28 LEU QD2 4.30 1.00E+00 # s/m 3.7->4.3 # 25 LEU HA 28 LEU HG 5.00 1.00E+00 # spin diffusion #----------------------------------------------------------- # Gln29 # Helix I #----------------------------------------------------------- 29 GLN HG3 29 GLN HA 2.70 1.00E+00 29 GLN HG2 29 GLN HA 2.70 1.00E+00 # 29 GLN HG2 29 GLN HN 5.00 1.00E+00 # spin diffusion 29 GLN HG3 29 GLN HN 5.00 1.00E+00 29 GLN HB2 29 GLN HA 5.00 1.00E+00 # 29 GLN HB3 29 GLN HA 5.00 1.00E+00 spin diffusion 29 GLN HB2 29 GLN HN 2.70 1.00E+00 # stronger than the HG sees HN 5.0-> 2.7 # 29 GLN HB3 29 GLN HN 5.00 1.00E+00 spin diffusion #----------------------------------------------------------- # Ala30 # Helix I #----------------------------------------------------------- 30 ALA QB 31 ALA QB 6.00 1.00E+00 30 ALA HA 33 ARG HG3 5.00 1.00E+00 # a-b, g(i, i+1) 3.30->5.0 30 ALA HA 33 ARG HG2 5.00 1.00E+00 #3.30->5.0 #----------------------------------------------------------- # Tyr32 # Helix I #----------------------------------------------------------- 31 ALA QB 32 TYR QR 7.80 1.00E+00 # m/w 6.1 -> 7.8 28 LEU QD1 32 TYR QR 6.10 1.00E+00 # m/w # 31 ALA QB 32 TYR HB2 5.50 1.00E+00 31 ALA QB 32 TYR HA 5.50 1.00E+00 # 32 TYR HA 32 TYR HB2 2.70 1.00E+00 # upfield Hb = pro-R (system is weak) 32 TYR HN 32 TYR HB2 2.70 1.00E+00 32 TYR HN 32 TYR HB3 3.30 1.00E+00 32 TYR QR 29 GLN HA 5.60 1.00E+00 # m/s 32 TYR HB3 33 ARG HN 5.00 1.00E+00 #----------------------------------------------------------- # Arg33 # Helix I #----------------------------------------------------------- 33 ARG HN 33 ARG CB 3.30 1.00E+00 #----------------------------------------------------------- # Leu34 # Helix I #----------------------------------------------------------- 83 ILE HA 34 LEU QD1 5.50 1.00E+00 82 GLU CB 34 LEU QD1 4.30 1.00E+00 # m/w Hb = degenerate 34 LEU QD1 83 ILE QG2 4.30 1.00E+00 # s/m 3.7->4.3 34 LEU HA 34 LEU HB3 2.70 1.00E+00 # downfield Hb = pro-S # 34 LEU HA 34 LEU HG 3.30 1.00E+00 # m/w 34 LEU HA 34 LEU QD2 3.20 1.00E+00 # downfield md = pro-S, QD1->QD2 34 LEU HN 34 LEU HG 2.70 1.00E+00 # 34 LEU HN 34 LEU QD2 3.20 1.00E+00 35 GLN HN 34 LEU HB2 2.70 1.00E+00 31 ALA HA 34 LEU QD1 3.80 1.00E+00 # m/s # 31 ALA HA 34 LEU QD2 3.80 1.00E+00 # m/s 31 ALA HA 34 LEU HG 3.30 1.00E+00 # m/w 34 LEU HN 34 LEU QD1 5.50 1.00E+00 34 LEU HN 34 LEU HB2 5.00 1.00E+00 #----------------------------------------------------------- # Gly37 #----------------------------------------------------------- 37 GLY HN 36 PRO HA 2.70 1.00E+00 #----------------------------------------------------------- # Phe43 # Helix II #----------------------------------------------------------- 43 PHE HA 46 LEU QD1 3.80 1.00E+00 46 LEU QD1 43 PHE QR 6.10 1.00E+00 # m/w 28 LEU QD1 43 PHE QR 6.10 1.00E+00 # m/s 31 ALA QB 43 PHE QR 6.10 1.00E+00 # s/m 5.50->6.10 #----------------------------------------------------------- # Leu46 # Helix II #----------------------------------------------------------- 46 LEU QD1 28 LEU QD1 6.00 1.00E+00 # w/m 31 ALA QB 46 LEU QD1 4.30 1.00E+00 46 LEU QD2 50 LEU QD1 3.70 1.00E+00 46 LEU QD2 50 LEU HG 3.80 1.00E+00 # m/s 46 LEU QD2 27 PHE QR 7.80 1.00E+00 # w/ system is weak 46 LEU QD2 50 LEU HN 5.50 1.00E+00 # 46 LEU QD2 50 LEU HA 5.50 1.00E+00 # w/m spin diffusion 80 VAL QG2 46 LEU HA 5.50 1.00E+00 46 LEU QD2 83 ILE QD1 6.00 1.00E+00 # m/w 46 LEU QD2 50 LEU QD2 4.30 1.00E+00 # s/m 3.7->4.3 80 VAL QG2 46 LEU QD2 6.00 1.00E+00 # m/w 4.3->6.0 46 LEU QD1 27 PHE QR 7.80 1.00E+00 # 6.1->7.8 46 LEU HN 46 LEU HB2 2.70 1.00E+00 46 LEU HN 46 LEU HB3 3.30 1.00E+00 # 2.7->3.3 46 LEU HA 46 LEU HG 2.70 1.00E+00 46 LEU HA 46 LEU QD2 5.50 1.00E+00 # downfield md = pro-S 3.8->5.5 46 LEU QD1 47 ARG HN 5.50 1.00E+00 46 LEU HB3 47 ARG HN 3.30 1.00E+00 #----------------------------------------------------------- # Phe49 # Helix II #----------------------------------------------------------- 50 LEU HN 49 PHE QR 5.60 1.00E+00 # m/s # 50 LEU QD1 49 PHE QR 6.10 1.00E+00 # m/s spin diffusion 50 LEU QD2 49 PHE QR 6.10 1.00E+00 # m/s 80 VAL QG2 49 PHE HB2 5.50 1.00E+00 76 TYR QR 49 PHE QR 7.30 1.00E+00 # s/m 49 PHE HA 49 PHE QR 5.00 1.00E+00 # hd = upfield # 49 PHE QR 72 ILE HA 7.30 1.00E+00 # vw spin diffusion 49 PHE QR 52 LEU QD2 7.80 1.00E+00 #----------------------------------------------------------- # Leu50 # Helix II #----------------------------------------------------------- # 27 PHE HB3 50 LEU QD2 5.50 1.00E+00 spin diffusion 50 LEU HN 50 LEU HB2 2.70 1.00E+00 # upfield Hb = pro-R 50 LEU HA 50 LEU HB3 3.30 1.00E+00 50 LEU HA 50 LEU HG 3.30 1.00E+00 50 LEU HA 50 LEU QD2 3.20 1.00E+00 # upfield md = pro-S 50 LEU QD1 27 PHE QR 6.10 1.00E+00 50 LEU QD2 27 PHE QR 6.10 1.00E+00 # m/s L50 sees equally he[27] & he[49] 50 LEU QD1 47 ARG HA 3.80 1.00E+00 # m/w 50 LEU HA 68 LEU QD1 5.50 1.00E+00 #----------------------------------------------------------- # Leu52 # Helix II #----------------------------------------------------------- # 52 LEU HG 53 ALA QB 5.50 1.00E+00 #spin diff? # 52 LEU HA 52 LEU QD2 3.20 1.00E+00 53 ALA HA 52 LEU QD2 3.80 1.00E+00 53 ALA HA 52 LEU HG 5.00 1.00E+00 # 3.30->5.00 53 ALA HN 52 LEU QD2 3.20 1.00E+00 # degenerate, but model is consistent 52 LEU HN 52 LEU HB2 2.70 1.00E+00 # upfield Hb = pro-R 52 LEU HN 52 LEU HB3 2.70 1.00E+00 52 LEU HA 52 LEU HG 2.70 1.00E+00 # s/m # 53 ALA HN 52 LEU HG 3.30 1.00E+00 # m/ s spin diffusion? 53 ALA HN 52 LEU HB3 2.70 1.00E+00 #----------------------------------------------------------- # Ala53 # Helix II #----------------------------------------------------------- 50 LEU QD2 53 ALA QB 6.00 1.00E+00 # m/w 4.3->6.0 53 ALA QB 49 PHE QR 6.10 1.00E+00 # m/w 53 ALA QB 53 ALA HN 3.20 1.00E+00 53 ALA QB 54 LEU HN 3.80 1.00E+00 # 53 ALA QB 50 LEU QD1 6.00 1.00E+00 53 ALA QB 52 LEU QD2 6.00 1.00E+00 # mds[52] = mdr[52] #----------------------------------------------------------- # Leu54 # Helix II #----------------------------------------------------------- 51 LYS HA 54 LEU QD2 5.50 1.00E+00 # 3.80->5.50 54 LEU HA 54 LEU QD1 3.20 1.00E+00 # downfield md = pro-R 54 LEU HA 54 LEU HG 3.30 1.00E+00 # 2.7->3.3 54 LEU HA 54 LEU HB2 3.30 1.00E+00 # upfield Hb = pro-R 54 LEU HN 54 LEU QD1 5.50 1.00E+00 # 3.2->5.5 # 54 LEU HN 54 LEU QD2 3.80 1.00E+00 # just weaker than the other methyl #----------------------------------------------------------- # Thr56 #----------------------------------------------------------- 56 THR HA 57 PRO HD2 2.70 1.00E+00 56 THR HA 57 PRO HD3 2.70 1.00E+00 #----------------------------------------------------------- # Ile58 #----------------------------------------------------------- 58 ILE QG2 56 THR QG2 3.70 1.00E+00 # QD1->QG2 # 58 ILE HB 67 LEU QD1 3.80 1.00E+00 # m/w spin diffusion 58 ILE QG2 58 ILE HN 3.20 1.00E+00 # m/s 3.8->3.2, QD1->QG2 58 ILE QD1 58 ILE HA 3.20 1.00E+00 58 ILE QG2 58 ILE HB 3.20 1.00E+00 58 ILE HA 58 ILE HB 2.70 1.00E+00 # 58 ILE QG2 58 ILE HG12 3.20 1.00E+00 58 ILE QG2 58 ILE HG13 3.20 1.00E+00 58 ILE QG2 59 TRP HN 3.80 1.00E+00 # QD1->QG2 58 ILE HG13 59 TRP HN 3.30 1.00E+00 # m/w 58 ILE HG13 58 ILE HN 5.00 1.00E+00 58 ILE QD1 59 TRP HA 5.50 1.00E+00 # wk b/c of presaturation #----------------------------------------------------------- # Trp59 #----------------------------------------------------------- 59 TRP HA 67 LEU QD2 5.50 1.00E+00 # m/s ha system is weak due to presaturation (3.8->5.5) 67 LEU QD2 59 TRP HB3 3.80 1.00E+00 # m/w upfield Hb = pro-R 58 ILE HN 59 TRP HD1 2.70 1.00E+00 53 ALA QB 59 TRP HE1 3.20 1.00E+00 59 TRP HZ2 54 LEU HN 3.30 1.00E+00 # m/s # 59 TRP HZ2 50 LEU QD2 5.50 1.00E+00 CHECK!! maybe 24 TRP 59 TRP HH2 50 LEU QD2 5.50 1.00E+00 59 TRP HZ3 50 LEU QD2 5.50 1.00E+00 # w stronger of the preceding two 59 TRP HZ2 60 LEU QD2 5.50 1.00E+00 # m/w, 3.8->5.5 59 TRP HN 59 TRP HD1 2.70 1.00E+00 59 TRP HN 59 TRP HE1 5.00 1.00E+00 58 ILE HN 59 TRP HE1 5.00 1.00E+00 # w/m 54 LEU QD1 59 TRP HZ2 3.20 1.00E+00 # s/m 54 LEU QD1 59 TRP HH2 3.20 1.00E+00 # s/m 59 TRP HE1 56 THR HN 5.00 1.00E+00 59 TRP HH2 60 LEU QD1 3.80 1.00E+00 # m/w 59 TRP HZ3 60 LEU QD2 5.50 1.00E+00 # 59 TRP HZ3 54 LEU QD1 3.80 1.00E+00 # m/s spin diffusion 54 LEU HA 59 TRP HZ2 3.30 1.00E+00 # w/m 5.50->3.30 60 LEU QD1 59 TRP HZ3 3.80 1.00E+00 60 LEU QD1 59 TRP HZ2 5.50 1.00E+00 # w/m # 53 ALA HN 59 TRP HZ2 5.00 1.00E+00 spin diffusion 53 ALA QB 59 TRP HE3 5.50 1.00E+00 59 TRP HZ2 19 LEU QD1 3.80 1.00E+00 59 TRP HZ3 19 LEU QD1 3.80 1.00E+00 # m/s 59 TRP HH2 19 LEU QD1 3.80 1.00E+00 59 TRP HE1 58 ILE QG2 5.50 1.00E+00 #----------------------------------------------------------- # Leu60 #----------------------------------------------------------- 54 LEU QD1 60 LEU QD1 4.30 1.00E+00 # m/s 54 LEU QD1 60 LEU QD2 4.30 1.00E+00 # m/s mdr 54 sees equally mdr/s of 60 60 LEU HA 60 LEU QD1 3.20 1.00E+00 # downfield md = pro-R 60 LEU HA 60 LEU HG 5.00 1.00E+00 # serves no purpose, but orients L60 sidechain 60 LEU HA 60 LEU HB2 3.30 1.00E+00 # downfield Hb = pro-R # 60 LEU HN 60 LEU HB2 3.30 1.00E+00 # 2.7->3.30, spin diffusion 60 LEU HN 60 LEU HB3 3.30 1.00E+00 # 2.7-> 3.3 # 60 LEU HN 60 LEU HG 5.00 1.00E+00 # spin diffusion 60 LEU HB2 60 LEU QD1 3.20 1.00E+00 60 LEU HB3 60 LEU QD2 3.20 1.00E+00 # 61 ASN HN 60 LEU HB2 3.30 1.00E+00 # spin diffusion 61 ASN HN 60 LEU HB3 3.30 1.00E+00 60 LEU QD2 57 PRO HB2 5.50 1.00E+00 60 LEU QD2 57 PRO HB3 5.50 1.00E+00 #----------------------------------------------------------- # Ile63 #----------------------------------------------------------- 60 LEU HA 63 ILE QD1 3.80 1.00E+00 # m/w 63 ILE HA 64 ASP HN 2.70 1.00E+00 63 ILE HA 60 LEU HA 3.30 1.00E+00 # m/w 63 ILE QD1 60 LEU QD1 4.30 1.00E+00 # 3.7->4.3 63 ILE HA 60 LEU QD1 5.50 1.00E+00 63 ILE HN 60 LEU HA 5.00 1.00E+00 # m/w 3.3->5.0 63 ILE HN 61 ASN HA 5.00 1.00E+00 63 ILE HN 63 ILE HB 3.30 1.00E+00 # 2.7 ->3.3 63 ILE HA 63 ILE HB 2.70 1.00E+00 63 ILE HA 63 ILE QD1 3.20 1.00E+00 # downfield md = delta 63 ILE HN 63 ILE QG2 3.80 1.00E+00 # 3.2->3.8 64 ASP HN 63 ILE QD1 3.80 1.00E+00 #3.2->3.8 63 ILE HN 63 ILE HA 2.70 1.00E+00 # stronger than Hb 63 ILE QD1 19 LEU HA 5.50 1.00E+00 # w/m QG2->QD1 #----------------------------------------------------------- # Tyr65 # Helix III #----------------------------------------------------------- 64 ASP HA 65 TYR HN 2.70 1.00E+00 68 LEU QD1 65 TYR QR 6.10 1.00E+00 84 ILE QD1 65 TYR QR 5.50 1.00E+00 88 VAL QG2 65 TYR QR 7.80 1.00E+00 65 TYR QR 27 PHE QR 7.90 1.00E+00 # w/m 9.6 -> 7.9 65 TYR HA 68 LEU QD1 5.50 1.00E+00 # w/m 87 LEU QD1 65 TYR QR 5.50 1.00E+00 # s/m 65 TYR HA 65 TYR HB2 2.70 1.00E+00 # upfield Hb = pro-R 65 TYR HN 65 TYR HB3 2.70 1.00E+00 # 65 TYR HN 63 ILE QG2 5.50 1.0E+00 65 TYR HN 63 ILE QD1 5.50 1.0E+00 #----------------------------------------------------------- # Ser66 # Helix III #----------------------------------------------------------- 66 SER HN 64 ASP HA 5.00 1.00E+00 #----------------------------------------------------------- # Leu67 # Helix III #----------------------------------------------------------- 58 ILE QD1 67 LEU QD1 3.70 1.00E+00 # m/s QG2->QD1 67 LEU HA 67 LEU QD2 3.80 1.00E+00 # upfield md = pro-R 67 LEU HA 67 LEU HG 2.70 1.00E+00 67 LEU HN 67 LEU HB2 2.70 1.00E+00 67 LEU HN 67 LEU HB3 2.70 1.00E+00 67 LEU QD2 71 LEU QD1 4.30 1.00E+00 #----------------------------------------------------------- # Leu68 # Helix III #----------------------------------------------------------- 50 LEU QD2 68 LEU QD1 4.30 1.00E+00 # m/w # 50 LEU QD2 68 LEU QD2 6.00 1.00E+00 # slightly weaker than above (spin diffusion) # 59 TRP HE1 68 LEU QD2 5.50 1.00E+00 53 ALA HA 68 LEU QD2 5.50 1.00E+00 # 54 LEU HA 68 LEU QD2 5.50 1.00E+00 # same intensity as above 53 ALA QB 68 LEU QD2 3.70 1.00E+00 # upfield methyl = pro-S 49 PHE QR 68 LEU QD2 5.50 1.00E+00 # 53 ALA HN 68 LEU QD2 5.50 1.00E+00 # vw / spin diffusion # 68 LEU CB 68 LEU HA 5.00 1.00E+00 # vw / not useful 68 LEU HG 68 LEU HA 3.30 1.00E+00 68 LEU HA 68 LEU QD2 3.20 1.00E+00 # upfield mb = pro-S 68 LEU QD1 49 PHE QR 6.10 1.00E+00 # m/s 68 LEU HN 68 LEU QD1 5.50 1.00E+00 # 3.2->5.5 68 LEU HA 68 LEU HB2 5.00 1.00E+00 68 LEU HA 68 LEU HB3 5.00 1.00E+00 68 LEU HN 68 LEU HB2 2.70 1.00E+00 # downfield Hb = pro-S # 68 LEU HN 68 LEU QD2 5.50 1.00E+00 # w/m / spin diffusion 69 ALA HN 68 LEU HB3 2.70 1.00E+00 69 ALA HN 68 LEU HB2 2.70 1.00E+00 69 ALA HN 68 LEU QD2 5.50 1.00E+00 68 LEU HA 67 LEU QD2 3.80 1.00E+00 # 68 LEU QD1 84 ILE QG2 6.00 1.00E+00 # w spin diffusion # 68 LEU QD1 84 ILE QD1 6.00 1.00E+00 # m/w weak in model 65 TYR QR 68 LEU HN 7.30 1.00E+00 68 LEU HG 53 ALA QB 5.50 1.00E+00 # w/m 68 LEU HN 68 LEU HG 3.30 1.00E+00 68 LEU QD1 65 TYR HA 5.50 1.00E+00 71 LEU HB2 68 LEU QD2 5.50 1.00E+00 71 LEU HB3 68 LEU QD2 5.50 1.00E+00 68 LEU QD1 27 PHE QR 6.10 1.00E+00 # appears weak in model #----------------------------------------------------------- # Leu71 # Helix III #----------------------------------------------------------- # 71 LEU HN 49 PHE QR 7.30 1.00E+00 # w/m # 71 LEU HN 72 ILE QG2 5.50 1.00E+00 # w could be spin diffusion 53 ALA HA 71 LEU QD1 3.80 1.00E+00 # m/s 71 LEU QD1 53 ALA QB 4.30 1.00E+00 # s/m 71 LEU QD1 56 THR QG2 4.30 1.00E+00 # m/w # 71 LEU QD2 56 THR QG2 6.00 1.00E+00 # slightly weak/spin diffusion 71 LEU QD2 52 LEU HG 5.50 1.00E+00 # m/s (3.8->5.5) 71 LEU HA 71 LEU HG 2.70 1.00E+00 # m/s 71 LEU HA 71 LEU HB3 5.00 1.00E+00 # downfield Hb = pro-R /3.3->5.0 71 LEU HA 71 LEU QD1 3.80 1.00E+00 # upfield md = pro-R (3.2->3.8) 71 LEU HN 71 LEU QD1 3.80 1.00E+00 # m/w 71 LEU HN 71 LEU HB2 2.70 1.00E+00 71 LEU QD1 71 LEU HB2 3.20 1.00E+00 # 72 ILE HN 71 LEU HB3 2.70 1.00E+00 # m/s #----------------------------------------------------------- # Ile72 # Helix III #----------------------------------------------------------- 84 ILE QD1 72 ILE QD1 4.30 1.00E+00 # QG2 84 -> QD1 84 # 69 ALA QB 72 ILE QD1 4.30 1.00E+00 # m/s # 80 VAL QG1 72 ILE QG1 6.00 1.00E+00 # vw/ spin diffusion 49 PHE QR 72 ILE QD1 6.10 1.00E+00 # m/w 49 PHE QR 72 ILE QG2 6.10 1.00E+00 # m/w # 72 ILE HA 49 PHE QR 7.30 1.00E+00 # vw same intensity as it sees its own hn/spin diffusion 72 ILE QG2 72 ILE QD1 3.70 1.00E+00 # 72 ILE HN 72 ILE HB 2.70 1.00E+00 72 ILE HN 49 PHE QR 7.30 1.00E+00 # 72 ILE HA 72 ILE QD1 3.20 1.00E+00 # downfield methyl = md1 72 ILE HA 72 ILE QG2 3.20 1.00E+00 72 ILE HA 72 ILE HB 5.00 1.00E+00 # just as weak as hg 72 ILE HN 72 ILE QD1 5.50 1.00E+00 # 3.2->3.8->5.5 72 ILE QG2 72 ILE HB 3.20 1.00E+00 # 69 ALA HA 72 ILE QG2 3.80 1.00E+00 # m/w 69 ALA HA 72 ILE QD1 5.50 1.00E+00 # QG2->QD1 #----------------------------------------------------------- # Lys74 #----------------------------------------------------------- 74 LYS HN 73 PRO HA 2.70 1.00E+00 75 GLY HN 74 LYS HA 2.70 1.00E+00 #----------------------------------------------------------- # Tyr76 #----------------------------------------------------------- 76 TYR HN 75 GLY HA1 3.30 1.00E+00 # m/s 76 TYR HN 75 GLY HA2 3.30 1.00E+00 # m/s 76 TYR HN 72 ILE QG2 3.20 1.00E+00 80 VAL QG1 76 TYR QR 6.10 1.00E+00 # m/s 76 TYR QR 52 LEU QD1 6.10 1.00E+00 # s/m #----------------------------------------------------------- # Loop 2 # most of the noe's are already entered # I changed the CA of GLY 78 -> ha1, ha2 #----------------------------------------------------------- 78 GLY HN 78 GLY HA1 2.70 1.00E+00 78 GLY HN 78 GLY HA2 2.70 1.00E+00 79 ARG HN 78 GLY HA1 2.70 1.00E+00 79 ARG HN 78 GLY HA2 2.70 1.00E+00 74 LYS HN 72 LEU QG2 5.50 1.00E+00 76 TYR HN 72 LEU QG2 5.50 1.00E+00 #----------------------------------------------------------- # Gly78 #----------------------------------------------------------- 78 GLY HN 77 PRO HB2 3.30 1.00E+00 # m/w 78 GLY HN 77 PRO HB3 3.30 1.00E+00 # m/w 78 GLY HN 77 PRO HA 2.70 1.00E+00 #----------------------------------------------------------- # Val80 # Helix IV #----------------------------------------------------------- 46 LEU QD2 80 VAL QG2 6.00 1.00E+00 # 4.30->6.00 46 LEU HA 80 VAL QG2 3.80 1.00E+00 # m/w # 84 ILE QD1 80 VAL QG2 6.00 1.00E+00 # m/w spin diffusion 80 VAL QG1 84 ILE QD1 4.30 1.00E+00 # m/s # 80 VAL HA 46 LEU QD2 5.50 1.00E+00 # spin diffusion # 80 VAL QG2 46 LEU QD1 6.00 1.00E+00 # spin diffusion 80 VAL QG1 81 VAL QG2 3.70 1.00E+00 80 VAL QG2 49 PHE QR 7.80 1.00E+00 # m/w 6.1->7.8 80 VAL QG1 49 PHE QR 7.80 1.00E+00 # w/m 80 VAL HN 80 VAL QG2 3.80 1.00E+00 # upfield mg = pro-S (3.2->3.8) 80 VAL HN 80 VAL HB 2.70 1.00E+00 # 80 VAL HA 80 VAL HB 5.00 1.00E+00 spin diffusion 80 VAL HA 80 VAL QG2 3.20 1.00E+00 81 VAL HN 80 VAL QG1 3.20 1.00E+00 # m/s # 79 ARG HN 80 VAL QG2 5.00 1.00E+00 # w/m /spin diffusion #----------------------------------------------------------- # Val81 # Helix IV #----------------------------------------------------------- 82 GLU HA 81 VAL QG1 5.50 1.00E+00 # m/w 3.8->5.5 81 VAL QG2 72 ILE QG2 4.30 1.00E+00 # m/s QD1->QG2 81 VAL HA 72 ILE QD1 3.20 1.00E+00 72 ILE HB 81 VAL QG2 5.50 1.00E+00 # 81 VAL HA 84 ILE QD1 5.50 1.00E+00 # w/m 81 VAL HN 81 VAL HB 2.70 1.00E+00 81 VAL HN 81 VAL QG2 3.80 1.00E+00 # downfield methyl = pro-S (3.2->3.8) 81 VAL HA 81 VAL HB 5.00 1.00E+00 81 VAL HA 81 VAL QG1 3.20 1.00E+00 81 VAL HA 81 VAL QG2 3.20 1.00E+00 82 GLU HN 81 VAL HB 2.70 1.00E+00 #----------------------------------------------------------- # Ile83 # Helix IV #----------------------------------------------------------- 83 ILE HA 30 ALA QB 5.50 1.00E+00 30 ALA QB 83 ILE QG2 4.30 1.00E+00 # 30 ALA HA 83 ILE QG2 5.50 1.00E+00 # w/m spin diffusion # 83 ILE HA 87 LEU CB 3.30 1.00E+00 # m/s # 31 ALA HA 83 ILE HA 5.00 1.00E+00 # vw spin diffusion 31 ALA QB 83 ILE QD1 4.30 1.00E+00 # m/w 83 ILE HN 83 ILE QD1 3.80 1.00E+00 # upfield methyl = md1 / 3.2->3.8 # 83 ILE HN 83 ILE HB 2.70 1.00E+00 83 ILE HA 83 ILE QG2 3.20 1.00E+00 80 VAL HA 83 ILE QD1 3.20 1.00E+00 # s/m 31 ALA HA 83 ILE QD1 5.50 1.00E+00 31 ALA QB 83 ILE QG2 4.30 1.00E+00 # m/s #----------------------------------------------------------- # Ile84 # Helix IV #----------------------------------------------------------- 84 ILE QD1 27 PHE QR 6.10 1.00E+00 # s/m 5.50->6.1 84 ILE QG2 69 ALA HA 3.80 1.00E+00 # m/w 84 ILE QG2 69 ALA QB 4.30 1.00E+00 # m/w # 84 ILE QD1 50 LEU QD2 6.00 1.00E+00 84 ILE QD1 68 LEU QD1 6.00 1.00E+00 # m/w QD2->QD1 L68, 4.3->6.0 87 LEU QD1 84 ILE QG2 4.30 1.00E+00 # w/m 6.0->4.3 # 84 ILE QG2 68 LEU QD2 6.00 1.00E+00 # w/m /spin diffusion 69 ALA QB 84 ILE QG2 3.70 1.00E+00 84 ILE HA 87 LEU QD1 3.80 1.00E+00 # m/s 84 ILE HN 84 ILE HB 3.30 1.00E+00 # 2.7->3.3 84 ILE HN 84 ILE QD1 5.50 1.00E+00 # upfield methyl = md1, 3.2->3.8->5.5 84 ILE HA 84 ILE HG12 2.70 1.00E+00 # CG1 -> HG12 #----------------------------------------------------------- # Ile86 # Helix IV #----------------------------------------------------------- 86 ILE QD1 34 LEU QD1 3.70 1.00E+00 # s/m 82 GLU CB 86 ILE QD1 6.00 1.00E+00 # w/m 30 ALA QB 86 ILE QG2 3.70 1.00E+00 30 ALA HA 86 ILE QG2 5.50 1.00E+00 # w spin diffusion 86 ILE HN 86 ILE QD1 5.50 1.00E+00 # upfield methyl = md1, 3.2->3.8->5.5 86 ILE HN 86 ILE HB 3.30 1.00E+00 # 2.7->3.3 86 ILE HA 86 ILE HG12 2.70 1.00E+00 86 ILE HN 86 ILE HG13 2.70 1.00E+00 86 ILE HA 86 ILE QG2 3.20 1.00E+00 83 ILE HA 86 ILE QD1 3.20 1.00E+00 # 87 LEU HA 86 ILE QG2 5.50 1.00E+00 # spin diffusion #----------------------------------------------------------- # Leu87 # Helix IV #----------------------------------------------------------- 87 LEU QD2 30 ALA QB 3.70 1.00E+00 87 LEU QD1 27 PHE HN 5.50 1.00E+00 # w spin diffusion? 30 ALA HN 87 LEU QD1 5.50 1.00E+00 # 30 ALA HN 87 LEU HG 5.00 1.00E+00 # spin diffusion # 30 ALA HN 87 LEU QD2 5.50 1.00E+00 # w/m, spin diffusion 87 LEU HN 87 LEU HB2 5.00 1.00E+00 # CB->HB2, 3.2->3.3->5.0 27 PHE QR 87 LEU QD1 6.10 1.00E+00 # m slightly weaker than he 27 PHE HA 87 LEU QD1 3.80 1.00E+00 # s/m 87 LEU HN 87 LEU HG 2.70 1.00E+00 87 LEU HN 87 LEU QD2 3.80 1.00E+00 # s/m 87 LEU HA 87 LEU QD2 3.20 1.00E+00 # downfield methyl = pro-S 87 LEU HA 87 LEU HB3 5.00 1.00E+00 87 LEU HA 87 LEU HG 5.00 1.00E+00 # sidechain is a bit sideways 87 LEU HB3 87 LEU QD1 3.20 1.00E+00 # upfield methyl stronger 84 ILE HA 87 LEU QD2 5.00 1.00E+00 # m/w sees upfield stronger/spin diffusion 88 VAL HN 87 LEU HB2 2.70 1.00E+00 # HB3->HB2 86 ILE QG2 87 LEU QD2 6.00 1.00E+00 87 LEU QD1 26 ASN HB2 5.50 1.00E+00 # hbr/s sees both methyls wk and equally 87 LEU QD2 26 ASN HB3 5.50 1.00E+00 87 LEU QD2 26 ASN HB2 5.50 1.00E+00 87 LEU QD1 26 ASN HB3 5.50 1.00E+00 #----------------------------------------------------------- # Val88 # Helix IV #----------------------------------------------------------- # 88 VAL QG2 66 SER HA 5.50 1.00E+00 # m/w 3.8->5.5 overlap 69 ALA QB 88 VAL QG2 6.00 1.00E+00 88 VAL HN 88 VAL HB 2.70 1.00E+00 88 VAL HN 88 VAL QG2 3.80 1.00E+00 # downfield methyl = pro-S 3.2->3.8 88 VAL HA 88 VAL HB 5.00 1.00E+00 88 VAL HA 88 VAL QG1 3.20 1.00E+00 # 5.00-> 3.20 88 VAL HA 88 VAL QG2 3.20 1.00E+00 # 5.00-> 3.20 89 LYS HN 88 VAL HB 2.70 1.00E+00 89 LYS HN 88 VAL QG1 3.80 1.00E+00 # m/s 3.2->3.8 #----------------------------------------------------------
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