============================================================================= 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 5.769 14.164 1.132 -99.200 -91.000 TYR 17 0.840 -4.063 -3.066 -3.647 -99.200 -91.000 TRP 23 1.040 6.546 -6.367 2.724 -99.200 -91.000 TRP6 23 1.020 8.464 -7.444 3.676 -99.200 -91.000 TRP 25 1.040 3.976 -3.866 -2.103 -99.200 -91.000 TRP6 25 1.020 5.300 -5.760 -1.483 -99.200 -91.000 TRP 32 1.040 -12.158 -6.825 -0.922 -99.200 -91.000 TRP6 32 1.020 -14.001 -5.420 -0.310 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qk7A12 GLY 1 HA2 0.04 -0.06 0.16 -0.51 4.01 3.64 1qk7A12 GLY 1 HA3 -0.06 -0.01 0.12 -0.51 4.01 3.55 1qk7A12 CYS 2 H -0.94 0.12 -0.05 -0.55 8.50 7.08 1qk7A12 CYS 2 HA -0.21 0.26 0.80 -0.75 4.58 4.68 1qk7A12 CYS 2 HB2 -0.89 -0.05 0.07 -0.04 2.97 2.06 1qk7A12 CYS 2 HB3 -0.27 -0.02 0.19 -0.04 2.97 2.82 1qk7A12 LEU 3 H -0.05 0.21 -0.23 -0.55 8.37 7.76 1qk7A12 LEU 3 HA 0.44 0.39 0.76 -0.75 4.35 5.18 1qk7A12 LEU 3 HB2 0.27 -0.05 0.09 -0.04 1.64 1.90 1qk7A12 LEU 3 HB3 0.04 0.03 0.17 -0.04 1.64 1.83 1qk7A12 LEU 3 HG 0.64 0.08 0.11 -0.04 1.64 2.44 1qk7A12 LEU 3 HD13 0.31 -0.02 0.06 -0.04 0.93 1.23 1qk7A12 LEU 3 HD23 0.09 0.01 -0.05 -0.04 0.89 0.90 1qk7A12 GLY 4 H 0.24 0.42 0.17 -0.55 8.43 8.72 1qk7A12 GLY 4 HA2 -0.32 0.19 0.71 -0.51 4.01 4.08 1qk7A12 GLY 4 HA3 -0.85 -0.01 0.22 -0.51 4.01 2.85 1qk7A12 ASP 5 H 0.06 0.20 -0.07 -0.55 8.40 8.05 1qk7A12 ASP 5 HA 0.03 0.00 0.40 -0.75 4.63 4.31 1qk7A12 ASP 5 HB2 0.08 0.00 0.27 -0.04 2.71 3.02 1qk7A12 ASP 5 HB3 0.06 0.27 0.10 -0.04 2.70 3.08 1qk7A12 LYS 6 H 0.07 0.05 0.26 -0.55 8.42 8.24 1qk7A12 LYS 6 HA 0.18 0.21 0.67 -0.75 4.32 4.62 1qk7A12 LYS 6 HB2 0.06 -0.08 0.15 -0.04 1.87 1.96 1qk7A12 LYS 6 HB3 0.08 0.08 0.12 -0.04 1.79 2.02 1qk7A12 LYS 6 HG2 0.08 0.00 0.08 -0.04 1.46 1.59 1qk7A12 LYS 6 HG3 0.10 0.13 0.11 -0.04 1.46 1.76 1qk7A12 LYS 6 HD2 0.04 -0.07 0.12 -0.04 1.69 1.74 1qk7A12 LYS 6 HD3 0.04 -0.02 0.06 -0.04 1.68 1.71 1qk7A12 LYS 6 HE2 0.01 0.18 0.07 -0.04 2.99 3.21 1qk7A12 LYS 6 HE3 -0.00 -0.06 0.03 -0.04 2.99 2.92 1qk7A12 CYS 7 H 0.10 0.43 0.21 -0.55 8.50 8.69 1qk7A12 CYS 7 HA 0.06 0.20 0.34 -0.75 4.58 4.42 1qk7A12 CYS 7 HB2 0.04 0.04 -0.01 -0.04 2.97 3.00 1qk7A12 CYS 7 HB3 0.01 0.01 -0.13 -0.04 2.97 2.83 1qk7A12 ASP 8 H 0.05 0.02 -0.10 -0.55 8.40 7.83 1qk7A12 ASP 8 HA 0.06 0.25 0.79 -0.75 4.63 4.97 1qk7A12 ASP 8 HB2 0.07 0.15 0.01 -0.04 2.71 2.90 1qk7A12 ASP 8 HB3 0.09 -0.31 0.13 -0.04 2.70 2.57 1qk7A12 TYR 9 H 0.13 -0.17 0.02 -0.55 8.29 7.72 1qk7A12 TYR 9 HA 0.01 0.28 0.75 -0.75 4.56 4.84 1qk7A12 TYR 9 HB2 0.01 -0.06 -0.11 -0.04 3.06 2.86 1qk7A12 TYR 9 HB3 0.00 -0.03 0.05 -0.04 2.98 2.96 1qk7A12 TYR 9 HD2 0.00 -0.01 -0.11 -0.04 7.15 6.98 1qk7A12 TYR 9 HE2 0.00 -0.00 -0.01 -0.04 6.85 6.80 1qk7A12 ASN 10 H 0.15 -0.02 0.17 -0.55 8.53 8.29 1qk7A12 ASN 10 HA 0.07 0.25 0.75 -0.75 4.76 5.07 1qk7A12 ASN 10 HB2 0.07 -0.07 0.16 -0.04 2.88 3.01 1qk7A12 ASN 10 HB3 0.04 0.02 -0.00 -0.04 2.79 2.81 1qk7A12 ASN 10 HD21 0.08 -0.05 -0.03 -0.04 7.03 6.99 1qk7A12 ASN 10 HD22 0.05 0.04 -0.02 -0.04 7.74 7.78 1qk7A12 ASN 11 H 0.06 -0.14 0.04 -0.55 8.53 7.94 1qk7A12 ASN 11 HA 0.03 0.17 0.45 -0.75 4.76 4.65 1qk7A12 ASN 11 HB2 0.03 0.08 -0.46 -0.04 2.88 2.49 1qk7A12 ASN 11 HB3 0.03 -0.15 0.10 -0.04 2.79 2.73 1qk7A12 ASN 11 HD21 0.01 0.27 0.22 -0.04 7.03 7.49 1qk7A12 ASN 11 HD22 0.01 -0.16 0.13 -0.04 7.74 7.67 1qk7A12 GLY 12 H 0.04 0.13 0.17 -0.55 8.43 8.22 1qk7A12 GLY 12 HA2 0.05 0.08 0.50 -0.51 4.01 4.13 1qk7A12 GLY 12 HA3 0.03 0.05 0.36 -0.51 4.01 3.94 1qk7A12 CYS 13 H 0.04 -0.04 -0.12 -0.55 8.50 7.83 1qk7A12 CYS 13 HA 0.04 0.22 0.78 -0.75 4.58 4.87 1qk7A12 CYS 13 HB2 0.08 0.06 -0.07 -0.04 2.97 3.00 1qk7A12 CYS 13 HB3 0.15 -0.04 -0.04 -0.04 2.97 3.00 1qk7A12 CYS 14 H -0.02 0.14 0.08 -0.55 8.50 8.15 1qk7A12 CYS 14 HA -0.02 0.16 0.69 -0.75 4.58 4.65 1qk7A12 CYS 14 HB2 -0.32 -0.01 0.00 -0.04 2.97 2.60 1qk7A12 CYS 14 HB3 -0.10 0.01 0.06 -0.04 2.97 2.90 1qk7A12 SER 15 H -0.01 0.13 0.11 -0.55 8.46 8.14 1qk7A12 SER 15 HA -0.01 0.01 0.42 -0.75 4.49 4.16 1qk7A12 SER 15 HB2 -0.02 0.00 0.18 -0.04 3.95 4.07 1qk7A12 SER 15 HB3 -0.06 0.05 0.01 -0.04 3.93 3.89 1qk7A12 GLY 16 H -0.05 0.14 0.19 -0.55 8.43 8.16 1qk7A12 GLY 16 HA2 -0.25 0.15 0.62 -0.51 4.01 4.02 1qk7A12 GLY 16 HA3 -0.23 0.01 0.28 -0.51 4.01 3.56 1qk7A12 TYR 17 H 0.12 0.33 -0.06 -0.55 8.29 8.13 1qk7A12 TYR 17 HA -0.01 0.24 0.95 -0.75 4.56 4.98 1qk7A12 TYR 17 HB2 -0.00 0.07 -0.06 -0.04 3.06 3.03 1qk7A12 TYR 17 HB3 0.04 -0.01 -0.13 -0.04 2.98 2.84 1qk7A12 TYR 17 HD2 0.04 0.14 -0.70 -0.04 7.15 6.60 1qk7A12 TYR 17 HE2 0.06 0.02 -0.20 -0.04 6.85 6.69 1qk7A12 VAL 18 H -0.03 0.37 0.10 -0.55 8.24 8.14 1qk7A12 VAL 18 HA 0.02 0.14 0.75 -0.75 4.13 4.28 1qk7A12 VAL 18 HB -0.05 -0.00 -0.09 -0.04 2.12 1.94 1qk7A12 VAL 18 HG13 -0.03 0.02 0.01 -0.04 0.97 0.93 1qk7A12 VAL 18 HG23 -0.05 0.01 -0.14 -0.04 0.95 0.73 1qk7A12 CYS 19 H -0.01 0.15 0.09 -0.55 8.50 8.19 1qk7A12 CYS 19 HA 0.02 0.11 0.39 -0.75 4.58 4.34 1qk7A12 CYS 19 HB2 0.00 -0.03 0.12 -0.04 2.97 3.02 1qk7A12 CYS 19 HB3 -0.02 0.02 -0.08 -0.04 2.97 2.84 1qk7A12 SER 20 H -0.14 0.58 0.15 -0.55 8.46 8.50 1qk7A12 SER 20 HA -0.22 0.06 0.52 -0.75 4.49 4.10 1qk7A12 SER 20 HB2 -0.46 0.40 0.30 -0.04 3.95 4.15 1qk7A12 SER 20 HB3 -0.42 -0.36 0.15 -0.04 3.93 3.26 1qk7A12 ARG 21 H -0.22 0.20 0.21 -0.55 8.46 8.09 1qk7A12 ARG 21 HA -0.13 0.17 0.48 -0.75 4.34 4.11 1qk7A12 ARG 21 HB2 -0.13 0.05 0.10 -0.04 1.90 1.88 1qk7A12 ARG 21 HB3 -0.13 0.06 0.11 -0.04 1.80 1.80 1qk7A12 ARG 21 HG2 -0.26 -0.18 0.07 -0.04 1.67 1.26 1qk7A12 ARG 21 HG3 -0.19 0.04 -0.15 -0.04 1.67 1.33 1qk7A12 ARG 21 HD2 -0.14 0.01 0.00 -0.04 3.22 3.06 1qk7A12 ARG 21 HD3 -0.11 0.04 0.03 -0.04 3.22 3.14 1qk7A12 THR 22 H -0.51 -0.06 -0.19 -0.55 8.28 6.97 1qk7A12 THR 22 HA -0.45 0.20 0.62 -0.75 4.39 4.00 1qk7A12 THR 22 HB -1.84 -0.08 0.09 -0.04 4.32 2.46 1qk7A12 THR 22 HG23 -1.72 0.02 -0.02 -0.04 1.22 -0.54 1qk7A12 TRP 23 H -0.72 -0.07 -0.05 -0.55 7.97 6.59 1qk7A12 TRP 23 HA 0.03 0.22 0.65 -0.75 4.62 4.76 1qk7A12 TRP 23 HB2 -0.95 -0.06 0.02 -0.04 3.23 2.20 1qk7A12 TRP 23 HB3 0.11 0.07 0.06 -0.04 3.23 3.43 1qk7A12 TRP 23 HD1 -1.18 0.01 0.01 -0.04 7.22 6.03 1qk7A12 TRP 23 HE1 -0.22 0.02 -0.01 -0.04 10.20 9.95 1qk7A12 TRP 23 HE3 0.04 0.14 -0.16 -0.04 7.59 7.57 1qk7A12 TRP 23 HZ2 -0.03 0.00 -0.03 -0.04 7.44 7.35 1qk7A12 TRP 23 HZ3 0.03 0.04 -0.05 -0.04 7.13 7.10 1qk7A12 TRP 23 HH2 0.01 0.01 -0.03 -0.04 7.19 7.13 1qk7A12 LYS 24 H -0.09 0.07 -0.30 -0.55 8.42 7.55 1qk7A12 LYS 24 HA 0.02 0.11 0.28 -0.75 4.32 3.97 1qk7A12 LYS 24 HB2 0.12 0.01 -0.75 -0.04 1.87 1.22 1qk7A12 LYS 24 HB3 0.15 0.00 0.20 -0.04 1.79 2.10 1qk7A12 LYS 24 HG2 0.04 -0.02 0.06 -0.04 1.46 1.50 1qk7A12 LYS 24 HG3 0.01 0.01 0.01 -0.04 1.46 1.44 1qk7A12 LYS 24 HD2 0.05 0.03 -0.16 -0.04 1.69 1.57 1qk7A12 LYS 24 HD3 0.04 -0.03 -0.03 -0.04 1.68 1.62 1qk7A12 LYS 24 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.88 1qk7A12 LYS 24 HE3 -0.03 0.09 -0.04 -0.04 2.99 2.97 1qk7A12 TRP 25 H 0.01 -0.04 -0.24 -0.55 7.97 7.15 1qk7A12 TRP 25 HA 0.07 0.34 0.83 -0.75 4.62 5.11 1qk7A12 TRP 25 HB2 0.07 0.17 -0.30 -0.04 3.23 3.13 1qk7A12 TRP 25 HB3 0.12 0.09 -0.33 -0.04 3.23 3.07 1qk7A12 TRP 25 HD1 0.13 0.14 -0.67 -0.04 7.22 6.78 1qk7A12 TRP 25 HE1 0.14 -0.04 -0.23 -0.04 10.20 10.02 1qk7A12 TRP 25 HE3 0.16 0.16 -0.07 -0.04 7.59 7.80 1qk7A12 TRP 25 HZ2 -0.01 -0.02 -0.05 -0.04 7.44 7.32 1qk7A12 TRP 25 HZ3 -0.41 0.03 -0.02 -0.04 7.13 6.68 1qk7A12 TRP 25 HH2 -0.47 0.00 -0.03 -0.04 7.19 6.65 1qk7A12 CYS 26 H 0.41 0.81 0.13 -0.55 8.50 9.30 1qk7A12 CYS 26 HA 0.16 0.21 0.50 -0.75 4.58 4.69 1qk7A12 CYS 26 HB2 0.25 -0.01 0.31 -0.04 2.97 3.48 1qk7A12 CYS 26 HB3 0.27 -0.08 -0.06 -0.04 2.97 3.06 1qk7A12 VAL 27 H 0.03 0.37 0.37 -0.55 8.24 8.46 1qk7A12 VAL 27 HA 0.61 0.08 0.73 -0.75 4.13 4.80 1qk7A12 VAL 27 HB -0.05 0.02 0.01 -0.04 2.12 2.06 1qk7A12 VAL 27 HG13 0.21 0.02 0.08 -0.04 0.97 1.24 1qk7A12 VAL 27 HG23 -0.74 -0.02 -0.06 -0.04 0.95 0.09 1qk7A12 LEU 28 H 0.04 0.08 0.14 -0.55 8.37 8.08 1qk7A12 LEU 28 HA -1.32 0.11 0.52 -0.75 4.35 2.91 1qk7A12 LEU 28 HB2 -0.20 -0.04 0.13 -0.04 1.64 1.50 1qk7A12 LEU 28 HB3 -0.08 -0.05 0.16 -0.04 1.64 1.63 1qk7A12 LEU 28 HG -0.28 0.22 0.05 -0.04 1.64 1.58 1qk7A12 LEU 28 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.87 1qk7A12 LEU 28 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.83 1qk7A12 ALA 29 H -0.44 0.71 0.41 -0.55 8.40 8.54 1qk7A12 ALA 29 HA -0.10 0.05 0.56 -0.75 4.34 4.10 1qk7A12 ALA 29 HB3 -0.14 -0.03 -0.08 -0.04 1.41 1.11 1qk7A12 GLY 30 H -0.03 0.22 0.16 -0.55 8.43 8.23 1qk7A12 GLY 30 HA2 0.06 -0.02 0.26 -0.51 4.01 3.80 1qk7A12 GLY 30 HA3 0.13 0.12 0.24 -0.51 4.01 3.99 1qk7A12 PRO 31 HA 0.10 0.03 0.36 -0.51 4.44 4.42 1qk7A12 PRO 31 HB2 0.07 0.05 -0.03 -0.04 2.28 2.33 1qk7A12 PRO 31 HB3 0.05 0.03 0.09 -0.04 2.02 2.15 1qk7A12 PRO 31 HG2 0.08 0.05 0.09 -0.04 2.03 2.20 1qk7A12 PRO 31 HG3 0.04 0.04 0.09 -0.04 2.03 2.16 1qk7A12 PRO 31 HD2 0.07 0.11 0.28 -0.04 3.68 4.09 1qk7A12 PRO 31 HD3 0.04 0.09 0.25 -0.04 3.65 3.99 1qk7A12 TRP 32 H 0.19 0.10 0.08 -0.55 7.97 7.79 1qk7A12 TRP 32 HA -0.00 0.22 0.59 -0.75 4.62 4.67 1qk7A12 TRP 32 HB2 -0.02 0.08 -0.27 -0.04 3.23 2.98 1qk7A12 TRP 32 HB3 -0.02 0.03 0.07 -0.04 3.23 3.28 1qk7A12 TRP 32 HD1 0.01 -0.00 0.03 -0.04 7.22 7.21 1qk7A12 TRP 32 HE1 0.03 -0.01 0.01 -0.04 10.20 10.19 1qk7A12 TRP 32 HE3 0.00 0.16 0.09 -0.04 7.59 7.80 1qk7A12 TRP 32 HZ2 0.02 -0.01 -0.00 -0.04 7.44 7.41 1qk7A12 TRP 32 HZ3 0.01 -0.01 -0.00 -0.04 7.13 7.09 1qk7A12 TRP 32 HH2 0.01 -0.02 -0.01 -0.04 7.19 7.14