============================================================================= 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 8.579 10.312 -7.197 -99.200 -91.000 TYR 17 0.840 -3.642 -4.877 -3.246 -99.200 -91.000 TRP 23 1.040 1.314 -2.502 7.837 -99.200 -91.000 TRP6 23 1.020 1.993 -2.600 10.133 -99.200 -91.000 TRP 25 1.040 1.981 -4.223 2.252 -99.200 -91.000 TRP6 25 1.020 1.978 -5.016 4.508 -99.200 -91.000 TRP 32 1.040 -11.537 -8.257 7.331 -99.200 -91.000 TRP6 32 1.020 -9.797 -8.067 8.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qk7A17 GLY 1 HA2 -0.02 -0.04 0.16 -0.51 4.01 3.59 1qk7A17 GLY 1 HA3 -0.03 -0.04 0.17 -0.51 4.01 3.60 1qk7A17 CYS 2 H -0.21 0.10 0.07 -0.55 8.50 7.91 1qk7A17 CYS 2 HA -0.19 0.22 0.69 -0.75 4.58 4.54 1qk7A17 CYS 2 HB2 -0.89 0.01 0.03 -0.04 2.97 2.07 1qk7A17 CYS 2 HB3 -0.45 -0.07 0.13 -0.04 2.97 2.53 1qk7A17 LEU 3 H -0.15 0.03 -0.19 -0.55 8.37 7.51 1qk7A17 LEU 3 HA 0.26 0.34 0.57 -0.75 4.35 4.75 1qk7A17 LEU 3 HB2 0.22 -0.07 0.12 -0.04 1.64 1.87 1qk7A17 LEU 3 HB3 0.04 0.04 0.16 -0.04 1.64 1.83 1qk7A17 LEU 3 HG 0.70 0.10 0.10 -0.04 1.64 2.49 1qk7A17 LEU 3 HD13 0.31 -0.03 0.05 -0.04 0.93 1.21 1qk7A17 LEU 3 HD23 0.15 0.00 -0.10 -0.04 0.89 0.91 1qk7A17 GLY 4 H 0.23 0.34 0.25 -0.55 8.43 8.71 1qk7A17 GLY 4 HA2 -0.46 0.20 0.70 -0.51 4.01 3.94 1qk7A17 GLY 4 HA3 -1.30 -0.04 0.22 -0.51 4.01 2.37 1qk7A17 ASP 5 H -0.01 0.35 0.03 -0.55 8.40 8.23 1qk7A17 ASP 5 HA -0.00 0.00 0.44 -0.75 4.63 4.32 1qk7A17 ASP 5 HB2 0.01 0.03 0.31 -0.04 2.71 3.02 1qk7A17 ASP 5 HB3 0.02 0.17 0.10 -0.04 2.70 2.95 1qk7A17 LYS 6 H 0.04 0.06 0.26 -0.55 8.42 8.22 1qk7A17 LYS 6 HA 0.17 0.10 0.53 -0.75 4.32 4.36 1qk7A17 LYS 6 HB2 0.07 0.05 0.13 -0.04 1.87 2.07 1qk7A17 LYS 6 HB3 0.06 -0.02 0.18 -0.04 1.79 1.97 1qk7A17 LYS 6 HG2 0.03 -0.13 0.14 -0.04 1.46 1.46 1qk7A17 LYS 6 HG3 0.03 0.19 -0.14 -0.04 1.46 1.50 1qk7A17 LYS 6 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 1qk7A17 LYS 6 HD3 0.02 0.01 0.04 -0.04 1.68 1.71 1qk7A17 LYS 6 HE2 0.01 0.03 0.07 -0.04 2.99 3.05 1qk7A17 LYS 6 HE3 0.01 -0.04 0.10 -0.04 2.99 3.02 1qk7A17 CYS 7 H 0.10 0.40 0.28 -0.55 8.50 8.73 1qk7A17 CYS 7 HA 0.06 0.14 0.31 -0.75 4.58 4.33 1qk7A17 CYS 7 HB2 0.05 0.17 0.11 -0.04 2.97 3.27 1qk7A17 CYS 7 HB3 0.03 -0.00 -0.19 -0.04 2.97 2.76 1qk7A17 ASP 8 H 0.05 -0.06 -0.15 -0.55 8.40 7.69 1qk7A17 ASP 8 HA -0.01 0.27 0.82 -0.75 4.63 4.95 1qk7A17 ASP 8 HB2 0.05 -0.01 0.12 -0.04 2.71 2.83 1qk7A17 ASP 8 HB3 0.09 -0.14 0.11 -0.04 2.70 2.72 1qk7A17 TYR 9 H 0.13 -0.18 0.05 -0.55 8.29 7.74 1qk7A17 TYR 9 HA 0.01 0.30 0.85 -0.75 4.56 4.97 1qk7A17 TYR 9 HB2 0.01 -0.05 0.01 -0.04 3.06 2.99 1qk7A17 TYR 9 HB3 0.01 -0.05 0.12 -0.04 2.98 3.02 1qk7A17 TYR 9 HD2 0.00 -0.02 -0.04 -0.04 7.15 7.06 1qk7A17 TYR 9 HE2 0.00 0.00 -0.00 -0.04 6.85 6.81 1qk7A17 ASN 10 H 0.16 -0.06 0.20 -0.55 8.53 8.28 1qk7A17 ASN 10 HA 0.08 0.30 0.86 -0.75 4.76 5.24 1qk7A17 ASN 10 HB2 0.04 -0.08 0.10 -0.04 2.88 2.91 1qk7A17 ASN 10 HB3 0.03 0.04 0.06 -0.04 2.79 2.88 1qk7A17 ASN 10 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 1qk7A17 ASN 10 HD22 0.00 0.03 -0.01 -0.04 7.74 7.71 1qk7A17 ASN 11 H 0.08 -0.23 0.10 -0.55 8.53 7.94 1qk7A17 ASN 11 HA 0.04 0.21 0.69 -0.75 4.76 4.95 1qk7A17 ASN 11 HB2 0.04 -0.05 -0.14 -0.04 2.88 2.69 1qk7A17 ASN 11 HB3 0.04 -0.07 0.12 -0.04 2.79 2.85 1qk7A17 ASN 11 HD21 0.02 -0.04 -0.06 -0.04 7.03 6.91 1qk7A17 ASN 11 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 1qk7A17 GLY 12 H 0.06 0.10 0.20 -0.55 8.43 8.23 1qk7A17 GLY 12 HA2 0.05 -0.00 0.44 -0.51 4.01 3.99 1qk7A17 GLY 12 HA3 0.05 0.06 0.36 -0.51 4.01 3.96 1qk7A17 CYS 13 H 0.05 -0.02 -0.22 -0.55 8.50 7.77 1qk7A17 CYS 13 HA 0.05 0.22 0.78 -0.75 4.58 4.87 1qk7A17 CYS 13 HB2 0.09 -0.02 -0.15 -0.04 2.97 2.85 1qk7A17 CYS 13 HB3 0.17 -0.05 -0.13 -0.04 2.97 2.92 1qk7A17 CYS 14 H 0.03 0.11 0.06 -0.55 8.50 8.15 1qk7A17 CYS 14 HA 0.04 0.13 0.55 -0.75 4.58 4.55 1qk7A17 CYS 14 HB2 -0.01 -0.01 -0.03 -0.04 2.97 2.89 1qk7A17 CYS 14 HB3 0.05 -0.00 0.08 -0.04 2.97 3.06 1qk7A17 SER 15 H 0.07 0.12 0.11 -0.55 8.46 8.23 1qk7A17 SER 15 HA 0.06 0.03 0.45 -0.75 4.49 4.28 1qk7A17 SER 15 HB2 0.06 -0.02 0.21 -0.04 3.95 4.16 1qk7A17 SER 15 HB3 0.05 0.04 0.04 -0.04 3.93 4.02 1qk7A17 GLY 16 H 0.06 0.17 0.23 -0.55 8.43 8.34 1qk7A17 GLY 16 HA2 -0.02 0.17 0.76 -0.51 4.01 4.41 1qk7A17 GLY 16 HA3 -0.03 -0.00 0.31 -0.51 4.01 3.77 1qk7A17 TYR 17 H 0.16 0.39 0.00 -0.55 8.29 8.29 1qk7A17 TYR 17 HA 0.01 0.19 0.80 -0.75 4.56 4.82 1qk7A17 TYR 17 HB2 0.04 0.03 -0.08 -0.04 3.06 3.01 1qk7A17 TYR 17 HB3 0.06 0.00 -0.16 -0.04 2.98 2.84 1qk7A17 TYR 17 HD2 0.07 0.04 -0.67 -0.04 7.15 6.55 1qk7A17 TYR 17 HE2 0.10 -0.01 -0.12 -0.04 6.85 6.78 1qk7A17 VAL 18 H 0.04 0.52 0.16 -0.55 8.24 8.42 1qk7A17 VAL 18 HA 0.04 0.16 0.86 -0.75 4.13 4.43 1qk7A17 VAL 18 HB -0.05 0.02 -0.08 -0.04 2.12 1.97 1qk7A17 VAL 18 HG13 -0.03 0.03 0.02 -0.04 0.97 0.96 1qk7A17 VAL 18 HG23 -0.04 0.02 -0.21 -0.04 0.95 0.68 1qk7A17 CYS 19 H 0.00 0.14 0.09 -0.55 8.50 8.19 1qk7A17 CYS 19 HA 0.01 0.09 0.27 -0.75 4.58 4.20 1qk7A17 CYS 19 HB2 0.02 0.02 0.04 -0.04 2.97 3.01 1qk7A17 CYS 19 HB3 -0.02 -0.02 0.07 -0.04 2.97 2.97 1qk7A17 SER 20 H -0.12 0.46 0.07 -0.55 8.46 8.32 1qk7A17 SER 20 HA -0.23 0.06 0.47 -0.75 4.49 4.04 1qk7A17 SER 20 HB2 -0.47 0.39 0.27 -0.04 3.95 4.10 1qk7A17 SER 20 HB3 -0.33 -0.35 0.18 -0.04 3.93 3.39 1qk7A17 ARG 21 H -0.25 0.18 0.21 -0.55 8.46 8.04 1qk7A17 ARG 21 HA -0.14 0.18 0.50 -0.75 4.34 4.13 1qk7A17 ARG 21 HB2 -0.20 -0.05 0.12 -0.04 1.90 1.73 1qk7A17 ARG 21 HB3 -0.15 0.04 0.07 -0.04 1.80 1.72 1qk7A17 ARG 21 HG2 -0.09 0.02 0.03 -0.04 1.67 1.58 1qk7A17 ARG 21 HG3 -0.10 0.07 -0.08 -0.04 1.67 1.52 1qk7A17 ARG 21 HD2 -0.14 -0.06 0.07 -0.04 3.22 3.05 1qk7A17 ARG 21 HD3 -0.09 0.01 0.02 -0.04 3.22 3.12 1qk7A17 THR 22 H -0.57 -0.08 -0.13 -0.55 8.28 6.95 1qk7A17 THR 22 HA -0.48 0.22 0.67 -0.75 4.39 4.05 1qk7A17 THR 22 HB -2.14 -0.08 0.09 -0.04 4.32 2.15 1qk7A17 THR 22 HG23 -1.51 0.02 -0.04 -0.04 1.22 -0.34 1qk7A17 TRP 23 H -0.80 -0.08 -0.02 -0.55 7.97 6.52 1qk7A17 TRP 23 HA 0.08 0.24 0.70 -0.75 4.62 4.88 1qk7A17 TRP 23 HB2 -0.54 -0.09 -0.01 -0.04 3.23 2.55 1qk7A17 TRP 23 HB3 0.53 0.08 0.07 -0.04 3.23 3.87 1qk7A17 TRP 23 HD1 -1.43 0.02 0.01 -0.04 7.22 5.78 1qk7A17 TRP 23 HE1 -0.27 0.02 -0.01 -0.04 10.20 9.90 1qk7A17 TRP 23 HE3 0.09 0.13 -0.17 -0.04 7.59 7.59 1qk7A17 TRP 23 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.37 1qk7A17 TRP 23 HZ3 0.05 0.04 -0.06 -0.04 7.13 7.12 1qk7A17 TRP 23 HH2 0.03 0.01 -0.03 -0.04 7.19 7.16 1qk7A17 LYS 24 H -0.10 0.01 -0.27 -0.55 8.42 7.50 1qk7A17 LYS 24 HA 0.01 0.23 0.29 -0.75 4.32 4.09 1qk7A17 LYS 24 HB2 0.12 0.09 -0.75 -0.04 1.87 1.29 1qk7A17 LYS 24 HB3 0.12 -0.05 0.17 -0.04 1.79 1.99 1qk7A17 LYS 24 HG2 -0.00 0.04 -0.11 -0.04 1.46 1.35 1qk7A17 LYS 24 HG3 0.03 -0.01 -0.07 -0.04 1.46 1.37 1qk7A17 LYS 24 HD2 0.04 -0.06 0.07 -0.04 1.69 1.70 1qk7A17 LYS 24 HD3 0.01 0.03 -0.01 -0.04 1.68 1.66 1qk7A17 LYS 24 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.90 1qk7A17 LYS 24 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 1qk7A17 TRP 25 H 0.09 -0.09 -0.39 -0.55 7.97 7.04 1qk7A17 TRP 25 HA 0.06 0.31 0.84 -0.75 4.62 5.07 1qk7A17 TRP 25 HB2 0.05 0.19 -0.35 -0.04 3.23 3.09 1qk7A17 TRP 25 HB3 0.12 0.07 -0.23 -0.04 3.23 3.15 1qk7A17 TRP 25 HD1 0.07 0.07 -0.46 -0.04 7.22 6.86 1qk7A17 TRP 25 HE1 0.12 0.01 -0.21 -0.04 10.20 10.08 1qk7A17 TRP 25 HE3 0.18 0.11 -0.06 -0.04 7.59 7.77 1qk7A17 TRP 25 HZ2 -0.02 -0.02 -0.07 -0.04 7.44 7.30 1qk7A17 TRP 25 HZ3 -0.71 0.02 -0.03 -0.04 7.13 6.37 1qk7A17 TRP 25 HH2 -0.51 0.00 -0.04 -0.04 7.19 6.61 1qk7A17 CYS 26 H 0.39 0.78 0.12 -0.55 8.50 9.25 1qk7A17 CYS 26 HA 0.15 0.24 0.33 -0.75 4.58 4.54 1qk7A17 CYS 26 HB2 0.18 0.03 0.34 -0.04 2.97 3.48 1qk7A17 CYS 26 HB3 0.20 -0.14 -0.00 -0.04 2.97 2.99 1qk7A17 VAL 27 H -0.03 0.45 0.42 -0.55 8.24 8.53 1qk7A17 VAL 27 HA 0.41 0.08 0.77 -0.75 4.13 4.64 1qk7A17 VAL 27 HB -0.12 0.04 0.04 -0.04 2.12 2.04 1qk7A17 VAL 27 HG13 -1.22 -0.01 -0.11 -0.04 0.97 -0.41 1qk7A17 VAL 27 HG23 -0.22 -0.00 0.03 -0.04 0.95 0.72 1qk7A17 LEU 28 H 0.10 0.08 0.13 -0.55 8.37 8.13 1qk7A17 LEU 28 HA -0.61 0.14 0.50 -0.75 4.35 3.63 1qk7A17 LEU 28 HB2 -0.12 -0.04 0.12 -0.04 1.64 1.56 1qk7A17 LEU 28 HB3 -0.16 -0.02 0.03 -0.04 1.64 1.44 1qk7A17 LEU 28 HG -0.29 0.07 0.07 -0.04 1.64 1.45 1qk7A17 LEU 28 HD13 -0.37 -0.01 0.02 -0.04 0.93 0.53 1qk7A17 LEU 28 HD23 -0.13 -0.01 -0.06 -0.04 0.89 0.64 1qk7A17 ALA 29 H -0.25 0.24 0.22 -0.55 8.40 8.06 1qk7A17 ALA 29 HA -0.13 -0.03 0.39 -0.75 4.34 3.82 1qk7A17 ALA 29 HB3 -0.11 0.01 0.10 -0.04 1.41 1.37 1qk7A17 GLY 30 H -0.14 0.07 0.17 -0.55 8.43 7.98 1qk7A17 GLY 30 HA2 -0.27 -0.12 0.30 -0.51 4.01 3.41 1qk7A17 GLY 30 HA3 -0.18 0.32 0.73 -0.51 4.01 4.37 1qk7A17 PRO 31 HA -0.31 0.06 0.30 -0.51 4.44 3.98 1qk7A17 PRO 31 HB2 0.12 -0.01 0.12 -0.04 2.28 2.47 1qk7A17 PRO 31 HB3 -0.04 0.01 0.11 -0.04 2.02 2.06 1qk7A17 PRO 31 HG2 0.05 0.12 -0.01 -0.04 2.03 2.15 1qk7A17 PRO 31 HG3 0.02 0.01 0.07 -0.04 2.03 2.09 1qk7A17 PRO 31 HD2 -0.02 0.11 0.21 -0.04 3.68 3.94 1qk7A17 PRO 31 HD3 -0.04 0.07 0.24 -0.04 3.65 3.88 1qk7A17 TRP 32 H 0.04 0.07 0.04 -0.55 7.97 7.57 1qk7A17 TRP 32 HA 0.00 0.11 0.18 -0.75 4.62 4.16 1qk7A17 TRP 32 HB2 0.01 -0.01 0.09 -0.04 3.23 3.28 1qk7A17 TRP 32 HB3 0.01 0.04 0.07 -0.04 3.23 3.31 1qk7A17 TRP 32 HD1 0.01 0.03 0.02 -0.04 7.22 7.24 1qk7A17 TRP 32 HE1 0.02 0.02 -0.00 -0.04 10.20 10.19 1qk7A17 TRP 32 HE3 0.02 -0.02 0.06 -0.04 7.59 7.61 1qk7A17 TRP 32 HZ2 0.03 0.01 0.00 -0.04 7.44 7.45 1qk7A17 TRP 32 HZ3 0.03 0.01 0.02 -0.04 7.13 7.15 1qk7A17 TRP 32 HH2 0.04 0.01 0.01 -0.04 7.19 7.21