============================================================================= 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 -10.587 5.958 -2.331 -99.200 -91.000 TYR 17 0.840 5.102 -1.400 4.017 -99.200 -91.000 TRP 23 1.040 1.400 -4.745 -6.143 -99.200 -91.000 TRP6 23 1.020 1.171 -6.709 -7.502 -99.200 -91.000 TRP 25 1.040 -0.186 -5.147 -0.729 -99.200 -91.000 TRP6 25 1.020 -0.141 -6.677 -2.568 -99.200 -91.000 TRP 32 1.040 12.835 2.207 -2.003 -99.200 -91.000 TRP6 32 1.020 14.179 2.837 -0.122 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qk7A16 GLY 1 HA2 -0.01 0.00 0.17 -0.51 4.01 3.67 1qk7A16 GLY 1 HA3 0.07 -0.09 0.21 -0.51 4.01 3.69 1qk7A16 CYS 2 H -0.30 0.12 0.02 -0.55 8.50 7.79 1qk7A16 CYS 2 HA -0.23 0.24 0.72 -0.75 4.58 4.55 1qk7A16 CYS 2 HB2 -0.79 -0.03 0.09 -0.04 2.97 2.20 1qk7A16 CYS 2 HB3 -0.28 -0.03 0.20 -0.04 2.97 2.82 1qk7A16 LEU 3 H -0.24 0.13 -0.42 -0.55 8.37 7.30 1qk7A16 LEU 3 HA 0.00 0.45 0.71 -0.75 4.35 4.76 1qk7A16 LEU 3 HB2 0.28 -0.06 0.06 -0.04 1.64 1.88 1qk7A16 LEU 3 HB3 -0.01 0.03 0.14 -0.04 1.64 1.75 1qk7A16 LEU 3 HG 0.45 0.07 -0.03 -0.04 1.64 2.09 1qk7A16 LEU 3 HD13 0.32 -0.05 0.07 -0.04 0.93 1.22 1qk7A16 LEU 3 HD23 -0.04 0.00 -0.08 -0.04 0.89 0.74 1qk7A16 GLY 4 H -0.06 0.32 0.14 -0.55 8.43 8.28 1qk7A16 GLY 4 HA2 -0.51 0.21 0.70 -0.51 4.01 3.90 1qk7A16 GLY 4 HA3 -1.44 -0.00 0.22 -0.51 4.01 2.28 1qk7A16 ASP 5 H -0.12 0.25 -0.06 -0.55 8.40 7.92 1qk7A16 ASP 5 HA -0.05 0.05 0.45 -0.75 4.63 4.33 1qk7A16 ASP 5 HB2 -0.02 -0.03 0.24 -0.04 2.71 2.86 1qk7A16 ASP 5 HB3 -0.00 0.09 0.04 -0.04 2.70 2.78 1qk7A16 LYS 6 H 0.03 0.14 0.28 -0.55 8.42 8.31 1qk7A16 LYS 6 HA 0.27 0.11 0.58 -0.75 4.32 4.53 1qk7A16 LYS 6 HB2 0.11 0.08 0.12 -0.04 1.87 2.14 1qk7A16 LYS 6 HB3 0.11 0.04 0.17 -0.04 1.79 2.06 1qk7A16 LYS 6 HG2 0.03 -0.03 0.15 -0.04 1.46 1.57 1qk7A16 LYS 6 HG3 0.05 -0.04 -0.05 -0.04 1.46 1.38 1qk7A16 LYS 6 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 1qk7A16 LYS 6 HD3 0.05 0.01 -0.04 -0.04 1.68 1.67 1qk7A16 LYS 6 HE2 0.03 -0.02 0.01 -0.04 2.99 2.98 1qk7A16 LYS 6 HE3 0.06 0.06 0.05 -0.04 2.99 3.12 1qk7A16 CYS 7 H 0.11 0.66 0.32 -0.55 8.50 9.04 1qk7A16 CYS 7 HA 0.04 0.09 0.65 -0.75 4.58 4.60 1qk7A16 CYS 7 HB2 0.03 -0.20 -0.09 -0.04 2.97 2.67 1qk7A16 CYS 7 HB3 0.07 0.14 -0.41 -0.04 2.97 2.74 1qk7A16 ASP 8 H 0.02 -0.04 0.07 -0.55 8.40 7.90 1qk7A16 ASP 8 HA -0.14 0.30 0.92 -0.75 4.63 4.96 1qk7A16 ASP 8 HB2 0.04 0.01 -0.00 -0.04 2.71 2.71 1qk7A16 ASP 8 HB3 0.11 -0.09 0.10 -0.04 2.70 2.77 1qk7A16 TYR 9 H 0.09 -0.05 0.13 -0.55 8.29 7.91 1qk7A16 TYR 9 HA 0.02 0.24 0.76 -0.75 4.56 4.83 1qk7A16 TYR 9 HB2 0.02 -0.08 0.03 -0.04 3.06 2.99 1qk7A16 TYR 9 HB3 0.01 0.05 -0.01 -0.04 2.98 3.00 1qk7A16 TYR 9 HD2 0.01 -0.06 -0.05 -0.04 7.15 7.01 1qk7A16 TYR 9 HE2 0.01 -0.02 -0.00 -0.04 6.85 6.79 1qk7A16 ASN 10 H 0.16 0.11 0.11 -0.55 8.53 8.37 1qk7A16 ASN 10 HA 0.08 0.23 0.75 -0.75 4.76 5.06 1qk7A16 ASN 10 HB2 0.08 -0.05 0.11 -0.04 2.88 2.97 1qk7A16 ASN 10 HB3 0.05 0.06 0.20 -0.04 2.79 3.06 1qk7A16 ASN 10 HD21 0.04 0.03 0.06 -0.04 7.03 7.12 1qk7A16 ASN 10 HD22 0.03 0.01 0.01 -0.04 7.74 7.75 1qk7A16 ASN 11 H 0.06 0.03 -0.44 -0.55 8.53 7.63 1qk7A16 ASN 11 HA 0.04 0.13 0.48 -0.75 4.76 4.65 1qk7A16 ASN 11 HB2 0.04 -0.26 0.12 -0.04 2.88 2.74 1qk7A16 ASN 11 HB3 0.04 -0.09 0.02 -0.04 2.79 2.72 1qk7A16 ASN 11 HD21 0.04 -0.11 0.05 -0.04 7.03 6.96 1qk7A16 ASN 11 HD22 0.03 0.05 -0.02 -0.04 7.74 7.76 1qk7A16 GLY 12 H 0.05 -0.04 -0.11 -0.55 8.43 7.78 1qk7A16 GLY 12 HA2 0.04 0.21 0.64 -0.51 4.01 4.38 1qk7A16 GLY 12 HA3 0.05 -0.04 0.31 -0.51 4.01 3.81 1qk7A16 CYS 13 H 0.07 0.03 0.04 -0.55 8.50 8.09 1qk7A16 CYS 13 HA 0.04 0.16 0.54 -0.75 4.58 4.57 1qk7A16 CYS 13 HB2 0.13 0.18 -0.09 -0.04 2.97 3.15 1qk7A16 CYS 13 HB3 0.13 -0.07 0.02 -0.04 2.97 3.01 1qk7A16 CYS 14 H 0.04 0.07 0.10 -0.55 8.50 8.16 1qk7A16 CYS 14 HA 0.07 0.11 0.45 -0.75 4.58 4.45 1qk7A16 CYS 14 HB2 0.10 -0.07 0.07 -0.04 2.97 3.04 1qk7A16 CYS 14 HB3 0.17 0.07 0.02 -0.04 2.97 3.19 1qk7A16 SER 15 H 0.10 0.12 0.14 -0.55 8.46 8.26 1qk7A16 SER 15 HA 0.09 0.04 0.40 -0.75 4.49 4.26 1qk7A16 SER 15 HB2 0.06 0.03 0.05 -0.04 3.95 4.05 1qk7A16 SER 15 HB3 0.06 0.03 0.15 -0.04 3.93 4.13 1qk7A16 GLY 16 H 0.08 0.17 0.17 -0.55 8.43 8.31 1qk7A16 GLY 16 HA2 0.00 0.17 0.76 -0.51 4.01 4.44 1qk7A16 GLY 16 HA3 0.05 -0.02 0.34 -0.51 4.01 3.88 1qk7A16 TYR 17 H 0.22 0.54 -0.33 -0.55 8.29 8.18 1qk7A16 TYR 17 HA 0.08 0.14 0.54 -0.75 4.56 4.57 1qk7A16 TYR 17 HB2 0.06 0.13 0.01 -0.04 3.06 3.23 1qk7A16 TYR 17 HB3 0.09 -0.06 -0.18 -0.04 2.98 2.79 1qk7A16 TYR 17 HD2 0.09 0.01 -0.58 -0.04 7.15 6.63 1qk7A16 TYR 17 HE2 0.05 -0.01 -0.08 -0.04 6.85 6.77 1qk7A16 VAL 18 H 0.18 0.70 0.28 -0.55 8.24 8.84 1qk7A16 VAL 18 HA 0.09 0.13 0.83 -0.75 4.13 4.43 1qk7A16 VAL 18 HB 0.04 0.01 0.02 -0.04 2.12 2.15 1qk7A16 VAL 18 HG13 0.06 0.06 -0.26 -0.04 0.97 0.78 1qk7A16 VAL 18 HG23 0.05 0.03 -0.07 -0.04 0.95 0.92 1qk7A16 CYS 19 H 0.03 0.13 0.07 -0.55 8.50 8.19 1qk7A16 CYS 19 HA 0.02 0.13 0.32 -0.75 4.58 4.29 1qk7A16 CYS 19 HB2 -0.02 -0.02 0.10 -0.04 2.97 2.98 1qk7A16 CYS 19 HB3 -0.06 0.13 -0.15 -0.04 2.97 2.85 1qk7A16 SER 20 H -0.11 0.43 0.27 -0.55 8.46 8.51 1qk7A16 SER 20 HA -0.11 0.15 0.64 -0.75 4.49 4.42 1qk7A16 SER 20 HB2 -0.08 0.14 0.07 -0.04 3.95 4.04 1qk7A16 SER 20 HB3 -0.30 -0.06 0.15 -0.04 3.93 3.68 1qk7A16 ARG 21 H -0.19 0.14 0.18 -0.55 8.46 8.03 1qk7A16 ARG 21 HA -0.13 0.22 0.58 -0.75 4.34 4.24 1qk7A16 ARG 21 HB2 -0.14 0.01 0.17 -0.04 1.90 1.90 1qk7A16 ARG 21 HB3 -0.18 0.00 0.08 -0.04 1.80 1.67 1qk7A16 ARG 21 HG2 -0.10 0.05 0.04 -0.04 1.67 1.62 1qk7A16 ARG 21 HG3 -0.08 0.01 0.03 -0.04 1.67 1.58 1qk7A16 ARG 21 HD2 -0.12 0.01 -0.15 -0.04 3.22 2.92 1qk7A16 ARG 21 HD3 -0.07 0.03 0.02 -0.04 3.22 3.15 1qk7A16 THR 22 H -0.41 0.03 0.09 -0.55 8.28 7.43 1qk7A16 THR 22 HA -0.34 0.13 0.41 -0.75 4.39 3.83 1qk7A16 THR 22 HB -1.20 -0.10 0.13 -0.04 4.32 3.11 1qk7A16 THR 22 HG23 -1.38 0.02 -0.10 -0.04 1.22 -0.28 1qk7A16 TRP 23 H -0.70 -0.08 -0.21 -0.55 7.97 6.43 1qk7A16 TRP 23 HA -0.37 0.16 0.47 -0.75 4.62 4.13 1qk7A16 TRP 23 HB2 -1.21 -0.10 0.03 -0.04 3.23 1.91 1qk7A16 TRP 23 HB3 -4.10 0.05 -0.05 -0.04 3.23 -0.90 1qk7A16 TRP 23 HD1 -0.49 0.00 -0.01 -0.04 7.22 6.68 1qk7A16 TRP 23 HE1 -0.11 0.03 -0.02 -0.04 10.20 10.06 1qk7A16 TRP 23 HE3 0.04 0.12 -0.12 -0.04 7.59 7.59 1qk7A16 TRP 23 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.39 1qk7A16 TRP 23 HZ3 0.12 0.04 -0.06 -0.04 7.13 7.18 1qk7A16 TRP 23 HH2 0.06 0.01 -0.04 -0.04 7.19 7.18 1qk7A16 LYS 24 H -0.17 -0.03 -0.57 -0.55 8.42 7.10 1qk7A16 LYS 24 HA -0.03 0.22 0.37 -0.75 4.32 4.12 1qk7A16 LYS 24 HB2 0.15 0.15 -0.66 -0.04 1.87 1.47 1qk7A16 LYS 24 HB3 0.12 -0.09 0.24 -0.04 1.79 2.02 1qk7A16 LYS 24 HG2 0.01 -0.08 0.08 -0.04 1.46 1.43 1qk7A16 LYS 24 HG3 -0.04 0.10 0.10 -0.04 1.46 1.57 1qk7A16 LYS 24 HD2 -0.02 0.20 -0.09 -0.04 1.69 1.74 1qk7A16 LYS 24 HD3 0.06 -0.05 -0.08 -0.04 1.68 1.58 1qk7A16 LYS 24 HE2 0.01 -0.06 0.01 -0.04 2.99 2.91 1qk7A16 LYS 24 HE3 -0.01 -0.04 0.04 -0.04 2.99 2.93 1qk7A16 TRP 25 H -0.21 -0.04 -0.29 -0.55 7.97 6.87 1qk7A16 TRP 25 HA 0.04 0.07 0.75 -0.75 4.62 4.71 1qk7A16 TRP 25 HB2 0.01 0.03 -0.84 -0.04 3.23 2.40 1qk7A16 TRP 25 HB3 0.06 0.16 -0.49 -0.04 3.23 2.92 1qk7A16 TRP 25 HD1 0.02 0.12 -0.69 -0.04 7.22 6.63 1qk7A16 TRP 25 HE1 -0.03 -0.02 -0.24 -0.04 10.20 9.86 1qk7A16 TRP 25 HE3 0.15 0.34 -0.05 -0.04 7.59 7.98 1qk7A16 TRP 25 HZ2 -0.61 -0.02 -0.09 -0.04 7.44 6.68 1qk7A16 TRP 25 HZ3 0.21 0.05 0.01 -0.04 7.13 7.37 1qk7A16 TRP 25 HH2 -1.06 -0.00 -0.05 -0.04 7.19 6.05 1qk7A16 CYS 26 H 0.38 0.77 0.08 -0.55 8.50 9.18 1qk7A16 CYS 26 HA 0.20 0.12 0.27 -0.75 4.58 4.42 1qk7A16 CYS 26 HB2 0.05 0.12 0.35 -0.04 2.97 3.45 1qk7A16 CYS 26 HB3 0.11 -0.09 0.02 -0.04 2.97 2.96 1qk7A16 VAL 27 H 0.15 0.70 0.45 -0.55 8.24 8.99 1qk7A16 VAL 27 HA 0.53 0.11 0.82 -0.75 4.13 4.84 1qk7A16 VAL 27 HB 0.07 0.03 -0.06 -0.04 2.12 2.12 1qk7A16 VAL 27 HG13 0.14 -0.03 0.01 -0.04 0.97 1.06 1qk7A16 VAL 27 HG23 -0.74 -0.03 -0.17 -0.04 0.95 -0.04 1qk7A16 LEU 28 H 0.18 0.10 0.10 -0.55 8.37 8.20 1qk7A16 LEU 28 HA -0.30 0.12 0.48 -0.75 4.35 3.89 1qk7A16 LEU 28 HB2 -0.11 -0.06 0.13 -0.04 1.64 1.56 1qk7A16 LEU 28 HB3 -0.08 0.01 0.02 -0.04 1.64 1.55 1qk7A16 LEU 28 HG -0.32 0.09 0.04 -0.04 1.64 1.41 1qk7A16 LEU 28 HD13 -0.45 -0.02 -0.03 -0.04 0.93 0.39 1qk7A16 LEU 28 HD23 -0.39 0.03 -0.05 -0.04 0.89 0.44 1qk7A16 ALA 29 H 0.03 0.29 0.27 -0.55 8.40 8.45 1qk7A16 ALA 29 HA 0.09 -0.02 0.41 -0.75 4.34 4.07 1qk7A16 ALA 29 HB3 0.08 0.01 0.10 -0.04 1.41 1.55 1qk7A16 GLY 30 H 0.10 0.12 0.18 -0.55 8.43 8.29 1qk7A16 GLY 30 HA2 0.22 -0.07 0.25 -0.51 4.01 3.91 1qk7A16 GLY 30 HA3 0.27 0.27 0.46 -0.51 4.01 4.50 1qk7A16 PRO 31 HA 0.17 0.07 0.32 -0.51 4.44 4.49 1qk7A16 PRO 31 HB2 0.08 0.07 0.04 -0.04 2.28 2.43 1qk7A16 PRO 31 HB3 0.08 0.03 0.11 -0.04 2.02 2.19 1qk7A16 PRO 31 HG2 0.01 0.03 0.01 -0.04 2.03 2.04 1qk7A16 PRO 31 HG3 0.03 0.03 0.08 -0.04 2.03 2.12 1qk7A16 PRO 31 HD2 -0.00 0.10 0.26 -0.04 3.68 4.00 1qk7A16 PRO 31 HD3 0.02 0.08 0.24 -0.04 3.65 3.95 1qk7A16 TRP 32 H 0.28 0.16 0.05 -0.55 7.97 7.92 1qk7A16 TRP 32 HA -0.01 0.28 0.70 -0.75 4.62 4.84 1qk7A16 TRP 32 HB2 -0.00 -0.04 0.06 -0.04 3.23 3.21 1qk7A16 TRP 32 HB3 -0.01 0.02 0.07 -0.04 3.23 3.27 1qk7A16 TRP 32 HD1 -0.01 -0.09 -0.18 -0.04 7.22 6.89 1qk7A16 TRP 32 HE1 -0.05 0.16 0.02 -0.04 10.20 10.30 1qk7A16 TRP 32 HE3 -0.01 -0.03 0.02 -0.04 7.59 7.53 1qk7A16 TRP 32 HZ2 -0.04 0.00 0.01 -0.04 7.44 7.36 1qk7A16 TRP 32 HZ3 -0.01 -0.02 0.01 -0.04 7.13 7.07 1qk7A16 TRP 32 HH2 -0.02 -0.01 0.00 -0.04 7.19 7.12