============================================================================= 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 -12.869 0.883 5.859 -99.200 -91.000 TYR 17 0.840 4.571 3.241 -1.062 -99.200 -91.000 TRP 23 1.040 2.239 -10.447 3.028 -99.200 -91.000 TRP6 23 1.020 1.903 -12.564 4.102 -99.200 -91.000 TRP 25 1.040 2.386 -4.385 2.450 -99.200 -91.000 TRP6 25 1.020 1.909 -6.248 1.018 -99.200 -91.000 TRP 32 1.040 9.610 5.451 -9.893 -99.200 -91.000 TRP6 32 1.020 10.018 5.793 -7.555 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qk7A19 GLY 1 HA2 0.15 -0.06 0.16 -0.51 4.01 3.75 1qk7A19 GLY 1 HA3 0.06 -0.01 0.14 -0.51 4.01 3.69 1qk7A19 CYS 2 H -0.54 0.10 -0.00 -0.55 8.50 7.50 1qk7A19 CYS 2 HA -0.21 0.25 0.66 -0.75 4.58 4.52 1qk7A19 CYS 2 HB2 -1.29 -0.05 0.06 -0.04 2.97 1.66 1qk7A19 CYS 2 HB3 -0.43 -0.02 0.19 -0.04 2.97 2.67 1qk7A19 LEU 3 H -0.03 0.17 -0.52 -0.55 8.37 7.44 1qk7A19 LEU 3 HA 0.23 0.20 0.50 -0.75 4.35 4.53 1qk7A19 LEU 3 HB2 0.38 -0.10 0.03 -0.04 1.64 1.91 1qk7A19 LEU 3 HB3 0.20 0.06 0.11 -0.04 1.64 1.97 1qk7A19 LEU 3 HG 0.40 0.22 0.15 -0.04 1.64 2.37 1qk7A19 LEU 3 HD13 0.22 -0.05 0.05 -0.04 0.93 1.11 1qk7A19 LEU 3 HD23 0.34 0.01 -0.16 -0.04 0.89 1.04 1qk7A19 GLY 4 H 0.36 0.29 0.24 -0.55 8.43 8.78 1qk7A19 GLY 4 HA2 0.13 0.19 0.73 -0.51 4.01 4.55 1qk7A19 GLY 4 HA3 0.32 -0.01 0.30 -0.51 4.01 4.11 1qk7A19 ASP 5 H 0.07 0.21 -0.06 -0.55 8.40 8.08 1qk7A19 ASP 5 HA 0.06 -0.00 0.43 -0.75 4.63 4.36 1qk7A19 ASP 5 HB2 -0.02 -0.03 0.26 -0.04 2.71 2.88 1qk7A19 ASP 5 HB3 0.01 0.20 0.09 -0.04 2.70 2.95 1qk7A19 LYS 6 H 0.08 0.03 0.28 -0.55 8.42 8.25 1qk7A19 LYS 6 HA 0.21 0.23 0.72 -0.75 4.32 4.73 1qk7A19 LYS 6 HB2 0.05 -0.13 0.21 -0.04 1.87 1.96 1qk7A19 LYS 6 HB3 0.06 0.11 0.13 -0.04 1.79 2.05 1qk7A19 LYS 6 HG2 0.07 -0.01 0.14 -0.04 1.46 1.63 1qk7A19 LYS 6 HG3 0.14 0.09 0.16 -0.04 1.46 1.81 1qk7A19 LYS 6 HD2 0.05 -0.09 0.16 -0.04 1.69 1.77 1qk7A19 LYS 6 HD3 0.03 -0.05 0.09 -0.04 1.68 1.71 1qk7A19 LYS 6 HE2 0.01 -0.07 0.06 -0.04 2.99 2.95 1qk7A19 LYS 6 HE3 0.07 0.14 0.11 -0.04 2.99 3.27 1qk7A19 CYS 7 H 0.11 0.35 -0.11 -0.55 8.50 8.30 1qk7A19 CYS 7 HA 0.00 0.20 0.30 -0.75 4.58 4.33 1qk7A19 CYS 7 HB2 0.02 0.02 -0.08 -0.04 2.97 2.89 1qk7A19 CYS 7 HB3 -0.02 -0.06 -0.18 -0.04 2.97 2.67 1qk7A19 ASP 8 H -0.03 0.05 -0.18 -0.55 8.40 7.70 1qk7A19 ASP 8 HA -0.20 0.27 0.83 -0.75 4.63 4.78 1qk7A19 ASP 8 HB2 0.06 -0.24 0.08 -0.04 2.71 2.56 1qk7A19 ASP 8 HB3 0.18 -0.00 0.03 -0.04 2.70 2.87 1qk7A19 TYR 9 H 0.09 -0.16 0.02 -0.55 8.29 7.69 1qk7A19 TYR 9 HA 0.01 0.28 0.76 -0.75 4.56 4.85 1qk7A19 TYR 9 HB2 0.00 -0.16 0.10 -0.04 3.06 2.96 1qk7A19 TYR 9 HB3 0.00 0.05 -0.00 -0.04 2.98 2.99 1qk7A19 TYR 9 HD2 0.01 -0.07 -0.08 -0.04 7.15 6.97 1qk7A19 TYR 9 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.77 1qk7A19 ASN 10 H 0.15 -0.01 0.16 -0.55 8.53 8.29 1qk7A19 ASN 10 HA 0.05 0.24 0.72 -0.75 4.76 5.02 1qk7A19 ASN 10 HB2 0.06 -0.06 0.15 -0.04 2.88 3.00 1qk7A19 ASN 10 HB3 0.03 0.01 -0.00 -0.04 2.79 2.79 1qk7A19 ASN 10 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 1qk7A19 ASN 10 HD22 0.01 0.02 0.02 -0.04 7.74 7.76 1qk7A19 ASN 11 H 0.05 -0.16 0.01 -0.55 8.53 7.88 1qk7A19 ASN 11 HA -0.01 0.19 0.45 -0.75 4.76 4.64 1qk7A19 ASN 11 HB2 0.01 -0.04 -0.40 -0.04 2.88 2.41 1qk7A19 ASN 11 HB3 0.00 -0.11 0.08 -0.04 2.79 2.73 1qk7A19 ASN 11 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.01 1qk7A19 ASN 11 HD22 -0.02 -0.04 0.05 -0.04 7.74 7.69 1qk7A19 GLY 12 H 0.02 0.13 0.15 -0.55 8.43 8.18 1qk7A19 GLY 12 HA2 0.02 0.07 0.46 -0.51 4.01 4.05 1qk7A19 GLY 12 HA3 0.02 0.03 0.33 -0.51 4.01 3.89 1qk7A19 CYS 13 H 0.00 0.00 -0.13 -0.55 8.50 7.82 1qk7A19 CYS 13 HA -0.04 0.21 0.76 -0.75 4.58 4.75 1qk7A19 CYS 13 HB2 0.00 -0.00 -0.16 -0.04 2.97 2.77 1qk7A19 CYS 13 HB3 0.05 -0.08 -0.04 -0.04 2.97 2.86 1qk7A19 CYS 14 H -0.12 0.10 0.09 -0.55 8.50 8.02 1qk7A19 CYS 14 HA -0.02 0.12 0.48 -0.75 4.58 4.41 1qk7A19 CYS 14 HB2 -0.28 -0.04 0.06 -0.04 2.97 2.67 1qk7A19 CYS 14 HB3 -0.00 0.03 0.07 -0.04 2.97 3.03 1qk7A19 SER 15 H 0.04 0.13 0.13 -0.55 8.46 8.21 1qk7A19 SER 15 HA 0.02 0.06 0.46 -0.75 4.49 4.28 1qk7A19 SER 15 HB2 0.05 -0.00 0.20 -0.04 3.95 4.16 1qk7A19 SER 15 HB3 0.03 0.04 0.06 -0.04 3.93 4.02 1qk7A19 GLY 16 H -0.01 0.21 0.19 -0.55 8.43 8.27 1qk7A19 GLY 16 HA2 -0.13 0.17 0.75 -0.51 4.01 4.30 1qk7A19 GLY 16 HA3 -0.12 0.01 0.34 -0.51 4.01 3.73 1qk7A19 TYR 17 H 0.14 0.37 -0.40 -0.55 8.29 7.85 1qk7A19 TYR 17 HA -0.16 0.19 0.70 -0.75 4.56 4.54 1qk7A19 TYR 17 HB2 -0.08 0.04 -0.00 -0.04 3.06 2.97 1qk7A19 TYR 17 HB3 -0.11 0.02 -0.09 -0.04 2.98 2.76 1qk7A19 TYR 17 HD2 -0.10 0.04 -0.51 -0.04 7.15 6.53 1qk7A19 TYR 17 HE2 -0.02 0.05 -0.20 -0.04 6.85 6.63 1qk7A19 VAL 18 H -0.20 0.50 0.29 -0.55 8.24 8.29 1qk7A19 VAL 18 HA -0.09 0.14 0.68 -0.75 4.13 4.10 1qk7A19 VAL 18 HB -0.20 -0.02 -0.00 -0.04 2.12 1.87 1qk7A19 VAL 18 HG13 -0.11 0.03 0.02 -0.04 0.97 0.86 1qk7A19 VAL 18 HG23 -0.16 0.03 -0.07 -0.04 0.95 0.70 1qk7A19 CYS 19 H -0.11 0.16 0.12 -0.55 8.50 8.12 1qk7A19 CYS 19 HA -0.21 0.34 0.86 -0.75 4.58 4.81 1qk7A19 CYS 19 HB2 -0.07 -0.05 0.09 -0.04 2.97 2.90 1qk7A19 CYS 19 HB3 -0.06 0.01 -0.04 -0.04 2.97 2.83 1qk7A19 SER 20 H -0.47 0.54 0.24 -0.55 8.46 8.22 1qk7A19 SER 20 HA -0.15 0.13 0.66 -0.75 4.49 4.38 1qk7A19 SER 20 HB2 -1.28 0.07 0.10 -0.04 3.95 2.79 1qk7A19 SER 20 HB3 0.02 -0.17 0.04 -0.04 3.93 3.78 1qk7A19 ARG 21 H -0.02 0.15 0.17 -0.55 8.46 8.21 1qk7A19 ARG 21 HA 0.03 0.20 0.58 -0.75 4.34 4.39 1qk7A19 ARG 21 HB2 -0.03 -0.02 0.13 -0.04 1.90 1.94 1qk7A19 ARG 21 HB3 -0.04 0.03 -0.03 -0.04 1.80 1.72 1qk7A19 ARG 21 HG2 -0.01 0.04 0.07 -0.04 1.67 1.73 1qk7A19 ARG 21 HG3 -0.01 0.03 -0.02 -0.04 1.67 1.62 1qk7A19 ARG 21 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.17 1qk7A19 ARG 21 HD3 -0.03 -0.02 0.00 -0.04 3.22 3.13 1qk7A19 THR 22 H 0.04 -0.02 -0.05 -0.55 8.28 7.70 1qk7A19 THR 22 HA -0.35 0.11 0.38 -0.75 4.39 3.77 1qk7A19 THR 22 HB -0.16 -0.15 0.13 -0.04 4.32 4.10 1qk7A19 THR 22 HG23 -1.52 0.03 -0.07 -0.04 1.22 -0.38 1qk7A19 TRP 23 H 0.14 0.02 -0.09 -0.55 7.97 7.49 1qk7A19 TRP 23 HA -0.05 0.20 0.62 -0.75 4.62 4.65 1qk7A19 TRP 23 HB2 -1.07 -0.04 -0.11 -0.04 3.23 1.97 1qk7A19 TRP 23 HB3 -0.42 0.06 0.04 -0.04 3.23 2.87 1qk7A19 TRP 23 HD1 -1.64 -0.00 -0.05 -0.04 7.22 5.48 1qk7A19 TRP 23 HE1 -0.19 0.00 -0.04 -0.04 10.20 9.94 1qk7A19 TRP 23 HE3 -0.11 0.08 -0.04 -0.04 7.59 7.48 1qk7A19 TRP 23 HZ2 -0.08 -0.01 -0.04 -0.04 7.44 7.28 1qk7A19 TRP 23 HZ3 -0.06 0.01 -0.03 -0.04 7.13 7.01 1qk7A19 TRP 23 HH2 -0.06 -0.00 -0.03 -0.04 7.19 7.06 1qk7A19 LYS 24 H 0.43 -0.10 -0.67 -0.55 8.42 7.52 1qk7A19 LYS 24 HA 0.21 0.27 0.37 -0.75 4.32 4.42 1qk7A19 LYS 24 HB2 0.16 0.01 -0.59 -0.04 1.87 1.40 1qk7A19 LYS 24 HB3 0.15 0.01 0.31 -0.04 1.79 2.22 1qk7A19 LYS 24 HG2 0.05 -0.03 0.00 -0.04 1.46 1.44 1qk7A19 LYS 24 HG3 0.07 0.02 0.03 -0.04 1.46 1.53 1qk7A19 LYS 24 HD2 0.03 0.04 -0.03 -0.04 1.69 1.69 1qk7A19 LYS 24 HD3 0.05 0.00 -0.04 -0.04 1.68 1.65 1qk7A19 LYS 24 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1qk7A19 LYS 24 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1qk7A19 TRP 25 H 0.49 0.10 0.09 -0.55 7.97 8.09 1qk7A19 TRP 25 HA 0.04 0.18 0.68 -0.75 4.62 4.77 1qk7A19 TRP 25 HB2 0.06 0.13 -0.29 -0.04 3.23 3.08 1qk7A19 TRP 25 HB3 0.11 0.11 -0.64 -0.04 3.23 2.78 1qk7A19 TRP 25 HD1 0.07 -0.17 -0.02 -0.04 7.22 7.05 1qk7A19 TRP 25 HE1 0.10 -0.04 -0.09 -0.04 10.20 10.13 1qk7A19 TRP 25 HE3 0.17 -0.07 -0.28 -0.04 7.59 7.37 1qk7A19 TRP 25 HZ2 0.17 0.03 -0.08 -0.04 7.44 7.52 1qk7A19 TRP 25 HZ3 0.00 -0.29 -0.05 -0.04 7.13 6.75 1qk7A19 TRP 25 HH2 0.17 0.02 -0.04 -0.04 7.19 7.30 1qk7A19 CYS 26 H 0.09 0.44 0.12 -0.55 8.50 8.60 1qk7A19 CYS 26 HA -0.21 0.33 0.66 -0.75 4.58 4.60 1qk7A19 CYS 26 HB2 -0.03 0.01 0.31 -0.04 2.97 3.22 1qk7A19 CYS 26 HB3 0.03 -0.14 0.01 -0.04 2.97 2.83 1qk7A19 VAL 27 H -0.23 0.63 0.29 -0.55 8.24 8.38 1qk7A19 VAL 27 HA -0.06 0.12 0.85 -0.75 4.13 4.28 1qk7A19 VAL 27 HB -0.23 0.07 -0.08 -0.04 2.12 1.84 1qk7A19 VAL 27 HG13 -0.92 0.01 -0.19 -0.04 0.97 -0.17 1qk7A19 VAL 27 HG23 -0.41 -0.02 -0.06 -0.04 0.95 0.42 1qk7A19 LEU 28 H -0.14 0.14 0.08 -0.55 8.37 7.90 1qk7A19 LEU 28 HA -1.43 0.03 0.38 -0.75 4.35 2.57 1qk7A19 LEU 28 HB2 -0.31 -0.03 0.05 -0.04 1.64 1.31 1qk7A19 LEU 28 HB3 -0.20 -0.01 0.09 -0.04 1.64 1.49 1qk7A19 LEU 28 HG -0.55 0.14 -0.40 -0.04 1.64 0.79 1qk7A19 LEU 28 HD13 -0.52 -0.01 -0.05 -0.04 0.93 0.32 1qk7A19 LEU 28 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 1qk7A19 ALA 29 H -0.61 0.29 0.22 -0.55 8.40 7.75 1qk7A19 ALA 29 HA -0.26 -0.01 0.40 -0.75 4.34 3.71 1qk7A19 ALA 29 HB3 -0.34 0.01 0.19 -0.04 1.41 1.23 1qk7A19 GLY 30 H -0.17 0.19 0.29 -0.55 8.43 8.20 1qk7A19 GLY 30 HA2 -0.08 -0.02 0.23 -0.51 4.01 3.63 1qk7A19 GLY 30 HA3 -0.12 0.07 0.51 -0.51 4.01 3.95 1qk7A19 PRO 31 HA 0.04 0.02 0.35 -0.51 4.44 4.33 1qk7A19 PRO 31 HB2 0.07 0.14 -0.02 -0.04 2.28 2.43 1qk7A19 PRO 31 HB3 0.04 -0.00 0.10 -0.04 2.02 2.12 1qk7A19 PRO 31 HG2 0.02 0.05 0.04 -0.04 2.03 2.11 1qk7A19 PRO 31 HG3 0.02 0.01 0.08 -0.04 2.03 2.10 1qk7A19 PRO 31 HD2 -0.01 0.10 0.28 -0.04 3.68 4.00 1qk7A19 PRO 31 HD3 -0.00 0.07 0.22 -0.04 3.65 3.90 1qk7A19 TRP 32 H 0.25 0.05 0.07 -0.55 7.97 7.79 1qk7A19 TRP 32 HA -0.03 0.22 0.28 -0.75 4.62 4.33 1qk7A19 TRP 32 HB2 -0.02 -0.03 0.12 -0.04 3.23 3.26 1qk7A19 TRP 32 HB3 -0.01 0.00 0.08 -0.04 3.23 3.26 1qk7A19 TRP 32 HD1 -0.02 0.00 0.05 -0.04 7.22 7.22 1qk7A19 TRP 32 HE1 -0.01 -0.01 0.02 -0.04 10.20 10.15 1qk7A19 TRP 32 HE3 -0.02 -0.03 0.00 -0.04 7.59 7.50 1qk7A19 TRP 32 HZ2 0.00 -0.01 0.01 -0.04 7.44 7.40 1qk7A19 TRP 32 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.07 1qk7A19 TRP 32 HH2 0.02 -0.01 -0.00 -0.04 7.19 7.16