============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 9 0.840 -13.069 -1.671 -3.134 -99.200 -91.000 TYR 17 0.840 2.320 5.135 3.310 -99.200 -91.000 TRP 23 1.040 1.357 -8.249 3.438 -99.200 -91.000 TRP6 23 1.020 1.315 -10.575 4.015 -99.200 -91.000 TRP 25 1.040 -0.422 -2.737 4.362 -99.200 -91.000 TRP6 25 1.020 0.328 -4.738 5.439 -99.200 -91.000 TRP 32 1.040 13.876 -3.435 -5.870 -99.200 -91.000 TRP6 32 1.020 15.614 -4.862 -5.041 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qk7A9 GLY 1 HA2 0.21 -0.02 0.12 -0.51 4.01 3.81 1qk7A9 GLY 1 HA3 0.16 -0.07 0.18 -0.51 4.01 3.76 1qk7A9 CYS 2 H -0.61 0.08 -0.02 -0.55 8.50 7.41 1qk7A9 CYS 2 HA -0.18 0.27 0.81 -0.75 4.58 4.73 1qk7A9 CYS 2 HB2 -0.15 -0.01 0.16 -0.04 2.97 2.93 1qk7A9 CYS 2 HB3 -0.13 0.06 0.01 -0.04 2.97 2.87 1qk7A9 LEU 3 H -0.22 0.26 -0.30 -0.55 8.37 7.56 1qk7A9 LEU 3 HA -0.03 0.33 0.65 -0.75 4.35 4.55 1qk7A9 LEU 3 HB2 0.23 -0.05 0.03 -0.04 1.64 1.81 1qk7A9 LEU 3 HB3 0.02 0.02 0.06 -0.04 1.64 1.70 1qk7A9 LEU 3 HG 0.56 0.25 0.21 -0.04 1.64 2.62 1qk7A9 LEU 3 HD13 0.31 -0.02 0.02 -0.04 0.93 1.20 1qk7A9 LEU 3 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.77 1qk7A9 GLY 4 H 0.09 0.33 0.17 -0.55 8.43 8.47 1qk7A9 GLY 4 HA2 -0.27 0.22 0.81 -0.51 4.01 4.26 1qk7A9 GLY 4 HA3 -0.70 -0.02 0.30 -0.51 4.01 3.07 1qk7A9 ASP 5 H -0.04 0.23 -0.27 -0.55 8.40 7.77 1qk7A9 ASP 5 HA 0.02 0.04 0.40 -0.75 4.63 4.33 1qk7A9 ASP 5 HB2 -0.02 0.14 0.14 -0.04 2.71 2.93 1qk7A9 ASP 5 HB3 0.04 0.02 -0.06 -0.04 2.70 2.65 1qk7A9 LYS 6 H 0.08 0.09 0.22 -0.55 8.42 8.25 1qk7A9 LYS 6 HA 0.17 0.26 0.74 -0.75 4.32 4.75 1qk7A9 LYS 6 HB2 0.08 -0.10 0.18 -0.04 1.87 1.99 1qk7A9 LYS 6 HB3 0.05 0.06 0.05 -0.04 1.79 1.91 1qk7A9 LYS 6 HG2 0.15 0.11 -0.02 -0.04 1.46 1.66 1qk7A9 LYS 6 HG3 0.08 -0.05 0.11 -0.04 1.46 1.56 1qk7A9 LYS 6 HD2 0.07 -0.03 0.02 -0.04 1.69 1.70 1qk7A9 LYS 6 HD3 0.11 0.07 0.00 -0.04 1.68 1.81 1qk7A9 LYS 6 HE2 0.07 -0.05 0.04 -0.04 2.99 3.01 1qk7A9 LYS 6 HE3 0.07 -0.01 0.01 -0.04 2.99 3.02 1qk7A9 CYS 7 H 0.07 0.73 0.19 -0.55 8.50 8.95 1qk7A9 CYS 7 HA 0.02 0.00 0.87 -0.75 4.58 4.72 1qk7A9 CYS 7 HB2 0.02 -0.07 -0.07 -0.04 2.97 2.81 1qk7A9 CYS 7 HB3 0.06 0.01 -0.21 -0.04 2.97 2.79 1qk7A9 ASP 8 H -0.11 -0.05 0.10 -0.55 8.40 7.79 1qk7A9 ASP 8 HA -0.13 0.23 0.67 -0.75 4.63 4.66 1qk7A9 ASP 8 HB2 -0.59 -0.09 -0.05 -0.04 2.71 1.93 1qk7A9 ASP 8 HB3 -0.45 0.05 -0.05 -0.04 2.70 2.20 1qk7A9 TYR 9 H -0.45 0.04 0.16 -0.55 8.29 7.49 1qk7A9 TYR 9 HA 0.01 0.15 0.47 -0.75 4.56 4.45 1qk7A9 TYR 9 HB2 0.02 -0.09 0.16 -0.04 3.06 3.11 1qk7A9 TYR 9 HB3 0.01 0.07 0.06 -0.04 2.98 3.09 1qk7A9 TYR 9 HD2 0.02 0.03 0.04 -0.04 7.15 7.20 1qk7A9 TYR 9 HE2 0.02 0.03 -0.00 -0.04 6.85 6.86 1qk7A9 ASN 10 H 0.13 -0.10 0.04 -0.55 8.53 8.06 1qk7A9 ASN 10 HA 0.07 0.24 0.70 -0.75 4.76 5.02 1qk7A9 ASN 10 HB2 0.10 -0.09 0.09 -0.04 2.88 2.94 1qk7A9 ASN 10 HB3 0.06 0.04 -0.09 -0.04 2.79 2.75 1qk7A9 ASN 10 HD21 0.09 -0.10 -0.20 -0.04 7.03 6.78 1qk7A9 ASN 10 HD22 0.04 0.02 -0.05 -0.04 7.74 7.72 1qk7A9 ASN 11 H 0.03 -0.21 -0.15 -0.55 8.53 7.66 1qk7A9 ASN 11 HA 0.01 -0.06 0.08 -0.75 4.76 4.04 1qk7A9 ASN 11 HB2 0.00 0.05 -0.56 -0.04 2.88 2.34 1qk7A9 ASN 11 HB3 0.01 0.15 0.09 -0.04 2.79 3.00 1qk7A9 ASN 11 HD21 0.01 0.01 0.08 -0.04 7.03 7.09 1qk7A9 ASN 11 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.68 1qk7A9 GLY 12 H 0.04 -0.01 -0.31 -0.55 8.43 7.60 1qk7A9 GLY 12 HA2 0.04 0.05 0.22 -0.51 4.01 3.81 1qk7A9 GLY 12 HA3 0.04 0.12 0.61 -0.51 4.01 4.26 1qk7A9 CYS 13 H 0.07 0.13 -0.07 -0.55 8.50 8.08 1qk7A9 CYS 13 HA 0.04 0.06 0.43 -0.75 4.58 4.36 1qk7A9 CYS 13 HB2 0.15 0.40 -0.04 -0.04 2.97 3.44 1qk7A9 CYS 13 HB3 0.08 -0.13 0.10 -0.04 2.97 2.99 1qk7A9 CYS 14 H 0.05 0.03 0.09 -0.55 8.50 8.12 1qk7A9 CYS 14 HA 0.07 0.13 0.45 -0.75 4.58 4.47 1qk7A9 CYS 14 HB2 0.24 -0.04 0.01 -0.04 2.97 3.13 1qk7A9 CYS 14 HB3 0.12 0.03 0.12 -0.04 2.97 3.20 1qk7A9 SER 15 H 0.10 0.11 0.13 -0.55 8.46 8.25 1qk7A9 SER 15 HA 0.07 0.07 0.42 -0.75 4.49 4.29 1qk7A9 SER 15 HB2 0.04 0.03 0.04 -0.04 3.95 4.02 1qk7A9 SER 15 HB3 0.05 0.03 0.13 -0.04 3.93 4.10 1qk7A9 GLY 16 H 0.04 0.20 0.13 -0.55 8.43 8.25 1qk7A9 GLY 16 HA2 -0.08 0.16 0.70 -0.51 4.01 4.27 1qk7A9 GLY 16 HA3 -0.04 0.02 0.35 -0.51 4.01 3.83 1qk7A9 TYR 17 H 0.19 0.39 -0.62 -0.55 8.29 7.70 1qk7A9 TYR 17 HA 0.05 0.21 0.60 -0.75 4.56 4.67 1qk7A9 TYR 17 HB2 0.05 0.05 -0.02 -0.04 3.06 3.10 1qk7A9 TYR 17 HB3 0.08 -0.04 -0.14 -0.04 2.98 2.83 1qk7A9 TYR 17 HD2 0.09 0.06 -0.52 -0.04 7.15 6.74 1qk7A9 TYR 17 HE2 0.08 0.03 -0.10 -0.04 6.85 6.81 1qk7A9 VAL 18 H 0.08 0.58 0.18 -0.55 8.24 8.53 1qk7A9 VAL 18 HA 0.06 0.14 0.67 -0.75 4.13 4.24 1qk7A9 VAL 18 HB 0.01 0.00 -0.10 -0.04 2.12 1.98 1qk7A9 VAL 18 HG13 0.01 0.02 -0.04 -0.04 0.97 0.92 1qk7A9 VAL 18 HG23 0.01 0.04 -0.16 -0.04 0.95 0.79 1qk7A9 CYS 19 H 0.02 0.18 0.05 -0.55 8.50 8.20 1qk7A9 CYS 19 HA 0.02 0.10 0.52 -0.75 4.58 4.47 1qk7A9 CYS 19 HB2 0.02 -0.06 -0.06 -0.04 2.97 2.82 1qk7A9 CYS 19 HB3 -0.01 0.01 0.13 -0.04 2.97 3.06 1qk7A9 SER 20 H -0.13 0.51 0.22 -0.55 8.46 8.50 1qk7A9 SER 20 HA -0.18 0.07 0.43 -0.75 4.49 4.05 1qk7A9 SER 20 HB2 -0.37 0.08 0.14 -0.04 3.95 3.76 1qk7A9 SER 20 HB3 -0.48 0.27 0.26 -0.04 3.93 3.94 1qk7A9 ARG 21 H -0.24 0.12 0.22 -0.55 8.46 8.01 1qk7A9 ARG 21 HA -0.14 0.23 0.63 -0.75 4.34 4.30 1qk7A9 ARG 21 HB2 -0.15 -0.02 0.17 -0.04 1.90 1.86 1qk7A9 ARG 21 HB3 -0.18 0.02 -0.02 -0.04 1.80 1.58 1qk7A9 ARG 21 HG2 -0.09 0.06 0.01 -0.04 1.67 1.61 1qk7A9 ARG 21 HG3 -0.09 -0.00 0.03 -0.04 1.67 1.57 1qk7A9 ARG 21 HD2 -0.11 0.02 0.16 -0.04 3.22 3.25 1qk7A9 ARG 21 HD3 -0.07 0.02 0.04 -0.04 3.22 3.16 1qk7A9 THR 22 H -0.53 -0.03 0.06 -0.55 8.28 7.23 1qk7A9 THR 22 HA -0.47 0.17 0.52 -0.75 4.39 3.87 1qk7A9 THR 22 HB -1.97 -0.10 0.13 -0.04 4.32 2.34 1qk7A9 THR 22 HG23 -1.55 0.03 -0.05 -0.04 1.22 -0.40 1qk7A9 TRP 23 H -0.89 -0.06 -0.05 -0.55 7.97 6.42 1qk7A9 TRP 23 HA 0.06 0.22 0.64 -0.75 4.62 4.79 1qk7A9 TRP 23 HB2 -0.60 -0.09 -0.04 -0.04 3.23 2.47 1qk7A9 TRP 23 HB3 0.49 0.07 0.04 -0.04 3.23 3.80 1qk7A9 TRP 23 HD1 -1.48 0.00 0.02 -0.04 7.22 5.72 1qk7A9 TRP 23 HE1 -0.23 0.03 0.01 -0.04 10.20 9.97 1qk7A9 TRP 23 HE3 0.09 0.11 -0.16 -0.04 7.59 7.59 1qk7A9 TRP 23 HZ2 -0.00 0.01 -0.01 -0.04 7.44 7.40 1qk7A9 TRP 23 HZ3 0.05 0.04 -0.05 -0.04 7.13 7.12 1qk7A9 TRP 23 HH2 0.03 0.02 -0.02 -0.04 7.19 7.17 1qk7A9 LYS 24 H -0.13 -0.10 -0.46 -0.55 8.42 7.18 1qk7A9 LYS 24 HA -0.03 0.38 0.30 -0.75 4.32 4.22 1qk7A9 LYS 24 HB2 0.11 0.25 -0.05 -0.04 1.87 2.14 1qk7A9 LYS 24 HB3 0.02 -0.06 0.14 -0.04 1.79 1.85 1qk7A9 LYS 24 HG2 -0.06 0.05 -0.30 -0.04 1.46 1.10 1qk7A9 LYS 24 HG3 0.01 0.04 -0.38 -0.04 1.46 1.09 1qk7A9 LYS 24 HD2 -0.03 -0.07 -0.02 -0.04 1.69 1.52 1qk7A9 LYS 24 HD3 -0.05 0.03 0.03 -0.04 1.68 1.65 1qk7A9 LYS 24 HE2 -0.06 0.12 0.01 -0.04 2.99 3.02 1qk7A9 LYS 24 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.85 1qk7A9 TRP 25 H -0.03 -0.06 -0.18 -0.55 7.97 7.16 1qk7A9 TRP 25 HA 0.05 0.25 0.97 -0.75 4.62 5.14 1qk7A9 TRP 25 HB2 0.06 0.20 -0.23 -0.04 3.23 3.22 1qk7A9 TRP 25 HB3 0.12 0.06 -0.27 -0.04 3.23 3.10 1qk7A9 TRP 25 HD1 0.09 0.09 -0.81 -0.04 7.22 6.55 1qk7A9 TRP 25 HE1 0.12 -0.02 -0.20 -0.04 10.20 10.06 1qk7A9 TRP 25 HE3 0.17 0.10 -0.08 -0.04 7.59 7.74 1qk7A9 TRP 25 HZ2 -0.00 -0.01 -0.03 -0.04 7.44 7.36 1qk7A9 TRP 25 HZ3 -0.77 0.03 -0.02 -0.04 7.13 6.32 1qk7A9 TRP 25 HH2 -0.51 0.02 -0.02 -0.04 7.19 6.63 1qk7A9 CYS 26 H 0.39 0.70 0.14 -0.55 8.50 9.19 1qk7A9 CYS 26 HA 0.21 0.22 0.45 -0.75 4.58 4.70 1qk7A9 CYS 26 HB2 0.11 -0.00 0.35 -0.04 2.97 3.38 1qk7A9 CYS 26 HB3 0.12 -0.05 0.01 -0.04 2.97 3.01 1qk7A9 VAL 27 H 0.14 0.57 0.41 -0.55 8.24 8.80 1qk7A9 VAL 27 HA 0.62 0.09 0.82 -0.75 4.13 4.90 1qk7A9 VAL 27 HB -0.00 0.08 0.01 -0.04 2.12 2.17 1qk7A9 VAL 27 HG13 0.23 0.00 0.08 -0.04 0.97 1.24 1qk7A9 VAL 27 HG23 -0.72 -0.04 -0.07 -0.04 0.95 0.09 1qk7A9 LEU 28 H 0.18 0.08 0.15 -0.55 8.37 8.23 1qk7A9 LEU 28 HA -0.45 0.12 0.40 -0.75 4.35 3.67 1qk7A9 LEU 28 HB2 0.00 -0.04 0.17 -0.04 1.64 1.73 1qk7A9 LEU 28 HB3 -0.09 0.02 -0.06 -0.04 1.64 1.47 1qk7A9 LEU 28 HG -0.48 -0.02 -0.03 -0.04 1.64 1.07 1qk7A9 LEU 28 HD13 -0.03 0.00 -0.00 -0.04 0.93 0.86 1qk7A9 LEU 28 HD23 -0.26 0.01 -0.01 -0.04 0.89 0.59 1qk7A9 ALA 29 H -0.18 0.34 0.22 -0.55 8.40 8.24 1qk7A9 ALA 29 HA -0.05 0.06 0.53 -0.75 4.34 4.13 1qk7A9 ALA 29 HB3 -0.05 -0.01 0.18 -0.04 1.41 1.49 1qk7A9 GLY 30 H -0.07 0.37 -0.17 -0.55 8.43 8.01 1qk7A9 GLY 30 HA2 -0.10 -0.05 0.31 -0.51 4.01 3.66 1qk7A9 GLY 30 HA3 -0.11 0.08 0.63 -0.51 4.01 4.10 1qk7A9 PRO 31 HA -0.56 0.11 0.40 -0.51 4.44 3.88 1qk7A9 PRO 31 HB2 -0.12 0.04 0.10 -0.04 2.28 2.26 1qk7A9 PRO 31 HB3 -0.21 0.02 0.10 -0.04 2.02 1.89 1qk7A9 PRO 31 HG2 -0.05 0.06 -0.03 -0.04 2.03 1.97 1qk7A9 PRO 31 HG3 -0.06 0.02 0.06 -0.04 2.03 2.01 1qk7A9 PRO 31 HD2 -0.07 0.06 0.19 -0.04 3.68 3.81 1qk7A9 PRO 31 HD3 -0.09 0.10 0.16 -0.04 3.65 3.78 1qk7A9 TRP 32 H -0.21 0.08 0.04 -0.55 7.97 7.33 1qk7A9 TRP 32 HA -0.02 0.20 0.30 -0.75 4.62 4.34 1qk7A9 TRP 32 HB2 -0.02 -0.02 0.10 -0.04 3.23 3.24 1qk7A9 TRP 32 HB3 -0.02 0.03 0.06 -0.04 3.23 3.26 1qk7A9 TRP 32 HD1 -0.02 0.05 -0.05 -0.04 7.22 7.16 1qk7A9 TRP 32 HE1 -0.01 0.02 -0.03 -0.04 10.20 10.14 1qk7A9 TRP 32 HE3 -0.01 -0.02 0.04 -0.04 7.59 7.56 1qk7A9 TRP 32 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.40 1qk7A9 TRP 32 HZ3 -0.01 -0.00 0.01 -0.04 7.13 7.09 1qk7A9 TRP 32 HH2 -0.01 0.00 0.00 -0.04 7.19 7.15