============================================================================= 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 -10.968 4.996 9.642 -99.200 -91.000 TYR 17 0.840 2.865 2.167 -5.302 -99.200 -91.000 TRP 23 1.040 4.372 -7.276 5.191 -99.200 -91.000 TRP6 23 1.020 4.311 -8.889 6.963 -99.200 -91.000 TRP 25 1.040 3.704 -2.241 1.857 -99.200 -91.000 TRP6 25 1.020 2.905 -4.500 1.864 -99.200 -91.000 TRP 32 1.040 4.583 -7.899 -12.545 -99.200 -91.000 TRP6 32 1.020 6.948 -7.800 -12.916 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qk7A14 GLY 1 HA2 0.07 -0.02 0.14 -0.51 4.01 3.68 1qk7A14 GLY 1 HA3 0.02 -0.06 0.19 -0.51 4.01 3.65 1qk7A14 CYS 2 H -0.50 0.12 0.00 -0.55 8.50 7.58 1qk7A14 CYS 2 HA -0.17 0.24 0.69 -0.75 4.58 4.59 1qk7A14 CYS 2 HB2 -1.11 -0.00 0.03 -0.04 2.97 1.85 1qk7A14 CYS 2 HB3 -0.38 -0.07 0.18 -0.04 2.97 2.67 1qk7A14 LEU 3 H 0.04 0.11 -0.40 -0.55 8.37 7.58 1qk7A14 LEU 3 HA 0.37 0.26 0.51 -0.75 4.35 4.73 1qk7A14 LEU 3 HB2 0.44 -0.07 0.04 -0.04 1.64 2.01 1qk7A14 LEU 3 HB3 0.25 0.04 0.12 -0.04 1.64 2.00 1qk7A14 LEU 3 HG 0.54 0.23 0.13 -0.04 1.64 2.50 1qk7A14 LEU 3 HD13 0.21 -0.03 0.02 -0.04 0.93 1.09 1qk7A14 LEU 3 HD23 0.34 0.00 -0.05 -0.04 0.89 1.13 1qk7A14 GLY 4 H 0.51 0.29 0.25 -0.55 8.43 8.93 1qk7A14 GLY 4 HA2 0.15 0.20 0.72 -0.51 4.01 4.58 1qk7A14 GLY 4 HA3 0.27 -0.02 0.28 -0.51 4.01 4.03 1qk7A14 ASP 5 H 0.15 0.29 -0.02 -0.55 8.40 8.26 1qk7A14 ASP 5 HA 0.09 0.05 0.48 -0.75 4.63 4.49 1qk7A14 ASP 5 HB2 0.03 -0.02 0.24 -0.04 2.71 2.91 1qk7A14 ASP 5 HB3 0.04 0.07 0.04 -0.04 2.70 2.80 1qk7A14 LYS 6 H 0.12 0.11 0.28 -0.55 8.42 8.38 1qk7A14 LYS 6 HA 0.28 0.14 0.74 -0.75 4.32 4.72 1qk7A14 LYS 6 HB2 0.10 -0.11 0.25 -0.04 1.87 2.07 1qk7A14 LYS 6 HB3 0.12 0.11 0.12 -0.04 1.79 2.10 1qk7A14 LYS 6 HG2 0.12 -0.05 0.12 -0.04 1.46 1.60 1qk7A14 LYS 6 HG3 0.23 0.26 0.13 -0.04 1.46 2.04 1qk7A14 LYS 6 HD2 0.14 0.09 0.14 -0.04 1.69 2.01 1qk7A14 LYS 6 HD3 0.06 -0.07 0.11 -0.04 1.68 1.74 1qk7A14 LYS 6 HE2 0.01 -0.05 0.04 -0.04 2.99 2.95 1qk7A14 LYS 6 HE3 0.09 0.04 -0.04 -0.04 2.99 3.04 1qk7A14 CYS 7 H 0.15 0.53 0.09 -0.55 8.50 8.72 1qk7A14 CYS 7 HA 0.06 -0.00 0.34 -0.75 4.58 4.23 1qk7A14 CYS 7 HB2 0.07 0.12 -0.06 -0.04 2.97 3.07 1qk7A14 CYS 7 HB3 0.04 -0.19 -0.00 -0.04 2.97 2.78 1qk7A14 ASP 8 H 0.06 -0.18 0.08 -0.55 8.40 7.82 1qk7A14 ASP 8 HA 0.08 0.28 0.82 -0.75 4.63 5.07 1qk7A14 ASP 8 HB2 0.07 -0.09 0.00 -0.04 2.71 2.65 1qk7A14 ASP 8 HB3 0.10 -0.02 0.02 -0.04 2.70 2.76 1qk7A14 TYR 9 H 0.13 -0.15 0.18 -0.55 8.29 7.90 1qk7A14 TYR 9 HA 0.01 0.24 0.68 -0.75 4.56 4.74 1qk7A14 TYR 9 HB2 0.01 0.09 -0.32 -0.04 3.06 2.81 1qk7A14 TYR 9 HB3 0.01 -0.09 0.07 -0.04 2.98 2.93 1qk7A14 TYR 9 HD2 0.01 0.03 -0.10 -0.04 7.15 7.05 1qk7A14 TYR 9 HE2 0.01 0.01 -0.01 -0.04 6.85 6.81 1qk7A14 ASN 10 H 0.18 0.08 0.16 -0.55 8.53 8.40 1qk7A14 ASN 10 HA 0.07 0.24 0.65 -0.75 4.76 4.96 1qk7A14 ASN 10 HB2 0.07 0.08 0.11 -0.04 2.88 3.11 1qk7A14 ASN 10 HB3 0.16 0.01 0.05 -0.04 2.79 2.97 1qk7A14 ASN 10 HD21 0.03 0.09 -0.17 -0.04 7.03 6.95 1qk7A14 ASN 10 HD22 0.03 0.00 -0.14 -0.04 7.74 7.59 1qk7A14 ASN 11 H 0.04 -0.14 -0.34 -0.55 8.53 7.53 1qk7A14 ASN 11 HA 0.01 -0.07 0.26 -0.75 4.76 4.21 1qk7A14 ASN 11 HB2 -0.01 0.27 -0.22 -0.04 2.88 2.88 1qk7A14 ASN 11 HB3 -0.02 -0.05 0.16 -0.04 2.79 2.84 1qk7A14 ASN 11 HD21 -0.04 0.03 -0.05 -0.04 7.03 6.93 1qk7A14 ASN 11 HD22 -0.05 0.04 -0.08 -0.04 7.74 7.61 1qk7A14 GLY 12 H 0.03 -0.04 -0.11 -0.55 8.43 7.76 1qk7A14 GLY 12 HA2 0.02 -0.03 0.29 -0.51 4.01 3.78 1qk7A14 GLY 12 HA3 0.01 0.26 0.63 -0.51 4.01 4.39 1qk7A14 CYS 13 H 0.00 0.32 -0.37 -0.55 8.50 7.90 1qk7A14 CYS 13 HA -0.02 0.06 0.41 -0.75 4.58 4.27 1qk7A14 CYS 13 HB2 0.01 0.10 -0.13 -0.04 2.97 2.91 1qk7A14 CYS 13 HB3 0.05 -0.01 -0.15 -0.04 2.97 2.82 1qk7A14 CYS 14 H -0.13 0.04 0.07 -0.55 8.50 7.94 1qk7A14 CYS 14 HA -0.04 0.07 0.33 -0.75 4.58 4.20 1qk7A14 CYS 14 HB2 -0.40 -0.07 0.02 -0.04 2.97 2.48 1qk7A14 CYS 14 HB3 -0.10 0.06 0.03 -0.04 2.97 2.92 1qk7A14 SER 15 H 0.01 0.09 0.13 -0.55 8.46 8.15 1qk7A14 SER 15 HA 0.04 0.06 0.47 -0.75 4.49 4.31 1qk7A14 SER 15 HB2 0.02 0.03 0.05 -0.04 3.95 4.01 1qk7A14 SER 15 HB3 0.01 0.03 0.14 -0.04 3.93 4.07 1qk7A14 GLY 16 H 0.04 0.18 0.22 -0.55 8.43 8.33 1qk7A14 GLY 16 HA2 0.02 0.13 0.68 -0.51 4.01 4.34 1qk7A14 GLY 16 HA3 -0.02 0.01 0.35 -0.51 4.01 3.83 1qk7A14 TYR 17 H 0.15 0.35 -0.07 -0.55 8.29 8.16 1qk7A14 TYR 17 HA -0.08 0.31 0.92 -0.75 4.56 4.95 1qk7A14 TYR 17 HB2 -0.05 0.23 -0.16 -0.04 3.06 3.05 1qk7A14 TYR 17 HB3 -0.09 -0.12 -0.13 -0.04 2.98 2.60 1qk7A14 TYR 17 HD2 -0.06 0.02 -0.65 -0.04 7.15 6.42 1qk7A14 TYR 17 HE2 0.00 0.03 -0.22 -0.04 6.85 6.63 1qk7A14 VAL 18 H -0.11 0.54 0.23 -0.55 8.24 8.35 1qk7A14 VAL 18 HA -0.05 0.20 0.87 -0.75 4.13 4.39 1qk7A14 VAL 18 HB -0.10 0.04 -0.04 -0.04 2.12 1.98 1qk7A14 VAL 18 HG13 -0.08 0.03 -0.31 -0.04 0.97 0.58 1qk7A14 VAL 18 HG23 -0.17 0.01 -0.18 -0.04 0.95 0.57 1qk7A14 CYS 19 H -0.08 0.19 0.10 -0.55 8.50 8.16 1qk7A14 CYS 19 HA -0.18 0.21 0.48 -0.75 4.58 4.33 1qk7A14 CYS 19 HB2 -0.05 -0.05 0.02 -0.04 2.97 2.86 1qk7A14 CYS 19 HB3 -0.06 0.03 0.12 -0.04 2.97 3.02 1qk7A14 SER 20 H -0.42 0.51 0.33 -0.55 8.46 8.33 1qk7A14 SER 20 HA -0.17 0.16 0.63 -0.75 4.49 4.35 1qk7A14 SER 20 HB2 -1.23 0.18 0.17 -0.04 3.95 3.02 1qk7A14 SER 20 HB3 -0.01 -0.24 0.04 -0.04 3.93 3.67 1qk7A14 ARG 21 H -0.07 0.18 0.17 -0.55 8.46 8.19 1qk7A14 ARG 21 HA 0.00 0.18 0.59 -0.75 4.34 4.36 1qk7A14 ARG 21 HB2 -0.04 0.06 0.09 -0.04 1.90 1.98 1qk7A14 ARG 21 HB3 -0.05 0.04 0.07 -0.04 1.80 1.82 1qk7A14 ARG 21 HG2 -0.08 -0.16 0.05 -0.04 1.67 1.43 1qk7A14 ARG 21 HG3 -0.08 0.05 -0.14 -0.04 1.67 1.46 1qk7A14 ARG 21 HD2 -0.05 0.03 -0.00 -0.04 3.22 3.15 1qk7A14 ARG 21 HD3 -0.05 0.03 0.03 -0.04 3.22 3.19 1qk7A14 THR 22 H -0.06 -0.03 -0.10 -0.55 8.28 7.54 1qk7A14 THR 22 HA -0.45 0.15 0.45 -0.75 4.39 3.78 1qk7A14 THR 22 HB -0.72 -0.13 0.13 -0.04 4.32 3.56 1qk7A14 THR 22 HG23 -1.72 0.03 -0.04 -0.04 1.22 -0.54 1qk7A14 TRP 23 H 0.18 -0.00 -0.07 -0.55 7.97 7.54 1qk7A14 TRP 23 HA 0.03 0.25 0.70 -0.75 4.62 4.86 1qk7A14 TRP 23 HB2 -0.55 -0.05 -0.10 -0.04 3.23 2.50 1qk7A14 TRP 23 HB3 -0.28 0.07 0.05 -0.04 3.23 3.03 1qk7A14 TRP 23 HD1 -1.78 0.01 -0.05 -0.04 7.22 5.35 1qk7A14 TRP 23 HE1 -0.19 0.01 -0.04 -0.04 10.20 9.94 1qk7A14 TRP 23 HE3 -0.04 0.14 -0.10 -0.04 7.59 7.55 1qk7A14 TRP 23 HZ2 -0.04 -0.00 -0.04 -0.04 7.44 7.32 1qk7A14 TRP 23 HZ3 -0.02 0.03 -0.03 -0.04 7.13 7.07 1qk7A14 TRP 23 HH2 -0.02 0.00 -0.03 -0.04 7.19 7.10 1qk7A14 LYS 24 H 0.36 -0.04 -0.51 -0.55 8.42 7.68 1qk7A14 LYS 24 HA 0.19 0.28 0.35 -0.75 4.32 4.38 1qk7A14 LYS 24 HB2 0.22 0.13 -0.57 -0.04 1.87 1.61 1qk7A14 LYS 24 HB3 0.16 -0.08 0.21 -0.04 1.79 2.04 1qk7A14 LYS 24 HG2 0.08 -0.05 -0.03 -0.04 1.46 1.41 1qk7A14 LYS 24 HG3 0.10 0.05 -0.08 -0.04 1.46 1.49 1qk7A14 LYS 24 HD2 0.10 0.06 -0.12 -0.04 1.69 1.68 1qk7A14 LYS 24 HD3 0.10 0.00 -0.07 -0.04 1.68 1.67 1qk7A14 LYS 24 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 1qk7A14 LYS 24 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.96 1qk7A14 TRP 25 H 0.46 0.06 0.06 -0.55 7.97 7.99 1qk7A14 TRP 25 HA 0.08 0.17 0.74 -0.75 4.62 4.85 1qk7A14 TRP 25 HB2 0.10 0.10 -0.41 -0.04 3.23 2.97 1qk7A14 TRP 25 HB3 0.16 0.12 -0.59 -0.04 3.23 2.88 1qk7A14 TRP 25 HD1 0.11 -0.24 -0.04 -0.04 7.22 7.00 1qk7A14 TRP 25 HE1 0.15 -0.02 -0.09 -0.04 10.20 10.20 1qk7A14 TRP 25 HE3 0.18 -0.12 -0.24 -0.04 7.59 7.37 1qk7A14 TRP 25 HZ2 0.18 0.02 -0.04 -0.04 7.44 7.56 1qk7A14 TRP 25 HZ3 -0.20 -0.29 0.01 -0.04 7.13 6.61 1qk7A14 TRP 25 HH2 0.07 0.03 -0.01 -0.04 7.19 7.24 1qk7A14 CYS 26 H 0.12 0.56 0.13 -0.55 8.50 8.76 1qk7A14 CYS 26 HA -0.18 0.09 0.39 -0.75 4.58 4.13 1qk7A14 CYS 26 HB2 0.02 0.13 0.29 -0.04 2.97 3.37 1qk7A14 CYS 26 HB3 0.05 -0.06 -0.04 -0.04 2.97 2.89 1qk7A14 VAL 27 H -0.27 0.51 0.36 -0.55 8.24 8.30 1qk7A14 VAL 27 HA -0.05 0.14 0.87 -0.75 4.13 4.33 1qk7A14 VAL 27 HB -0.35 0.06 0.01 -0.04 2.12 1.79 1qk7A14 VAL 27 HG13 0.06 -0.00 0.09 -0.04 0.97 1.07 1qk7A14 VAL 27 HG23 -1.79 0.05 -0.20 -0.04 0.95 -1.04 1qk7A14 LEU 28 H -0.12 0.10 0.14 -0.55 8.37 7.95 1qk7A14 LEU 28 HA -0.78 0.15 0.48 -0.75 4.35 3.45 1qk7A14 LEU 28 HB2 -0.20 0.00 0.12 -0.04 1.64 1.52 1qk7A14 LEU 28 HB3 -0.09 -0.07 0.09 -0.04 1.64 1.52 1qk7A14 LEU 28 HG -0.25 0.11 -0.15 -0.04 1.64 1.31 1qk7A14 LEU 28 HD13 -0.31 0.01 0.02 -0.04 0.93 0.60 1qk7A14 LEU 28 HD23 -0.21 -0.00 -0.10 -0.04 0.89 0.54 1qk7A14 ALA 29 H -0.32 0.43 0.25 -0.55 8.40 8.21 1qk7A14 ALA 29 HA -0.11 0.00 0.43 -0.75 4.34 3.90 1qk7A14 ALA 29 HB3 -0.10 0.01 0.01 -0.04 1.41 1.28 1qk7A14 GLY 30 H -0.04 0.18 0.05 -0.55 8.43 8.07 1qk7A14 GLY 30 HA2 0.10 -0.20 0.04 -0.51 4.01 3.44 1qk7A14 GLY 30 HA3 0.04 0.21 0.73 -0.51 4.01 4.48 1qk7A14 PRO 31 HA 0.06 0.05 0.34 -0.51 4.44 4.38 1qk7A14 PRO 31 HB2 0.05 0.07 -0.02 -0.04 2.28 2.35 1qk7A14 PRO 31 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 1qk7A14 PRO 31 HG2 0.02 0.03 0.04 -0.04 2.03 2.08 1qk7A14 PRO 31 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 1qk7A14 PRO 31 HD2 0.02 0.11 0.26 -0.04 3.68 4.03 1qk7A14 PRO 31 HD3 0.00 0.09 0.24 -0.04 3.65 3.94 1qk7A14 TRP 32 H 0.23 0.16 0.01 -0.55 7.97 7.81 1qk7A14 TRP 32 HA -0.01 0.28 0.67 -0.75 4.62 4.81 1qk7A14 TRP 32 HB2 -0.03 -0.02 -0.08 -0.04 3.23 3.06 1qk7A14 TRP 32 HB3 -0.00 0.01 0.05 -0.04 3.23 3.25 1qk7A14 TRP 32 HD1 -0.02 0.07 -0.08 -0.04 7.22 7.15 1qk7A14 TRP 32 HE1 -0.01 0.01 -0.01 -0.04 10.20 10.15 1qk7A14 TRP 32 HE3 0.01 -0.02 0.01 -0.04 7.59 7.54 1qk7A14 TRP 32 HZ2 -0.00 0.01 -0.00 -0.04 7.44 7.40 1qk7A14 TRP 32 HZ3 0.01 -0.00 0.00 -0.04 7.13 7.10 1qk7A14 TRP 32 HH2 0.01 0.00 0.00 -0.04 7.19 7.16