============================================================================= 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 0.633 14.609 4.382 -99.200 -91.000 TYR 17 0.840 0.244 -3.928 -5.777 -99.200 -91.000 TRP 23 1.040 2.742 -5.488 4.911 -99.200 -91.000 TRP6 23 1.020 4.275 -6.652 6.340 -99.200 -91.000 TRP 25 1.040 4.728 -2.189 0.644 -99.200 -91.000 TRP6 25 1.020 5.917 -3.469 2.283 -99.200 -91.000 TRP 32 1.040 -11.563 -12.588 -5.838 -99.200 -91.000 TRP6 32 1.020 -12.826 -14.581 -5.419 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qk7A15 GLY 1 HA2 -0.09 -0.04 0.15 -0.51 4.01 3.52 1qk7A15 GLY 1 HA3 -0.09 -0.05 0.17 -0.51 4.01 3.53 1qk7A15 CYS 2 H -0.50 0.08 0.07 -0.55 8.50 7.60 1qk7A15 CYS 2 HA -0.20 0.19 0.63 -0.75 4.58 4.44 1qk7A15 CYS 2 HB2 -1.29 0.03 -0.02 -0.04 2.97 1.65 1qk7A15 CYS 2 HB3 -0.25 -0.07 0.08 -0.04 2.97 2.69 1qk7A15 LEU 3 H -0.49 -0.02 -0.08 -0.55 8.37 7.22 1qk7A15 LEU 3 HA 0.22 0.44 0.54 -0.75 4.35 4.79 1qk7A15 LEU 3 HB2 0.16 -0.07 0.14 -0.04 1.64 1.83 1qk7A15 LEU 3 HB3 -0.01 0.04 0.10 -0.04 1.64 1.73 1qk7A15 LEU 3 HG 0.61 0.04 0.17 -0.04 1.64 2.42 1qk7A15 LEU 3 HD13 0.27 -0.03 0.06 -0.04 0.93 1.19 1qk7A15 LEU 3 HD23 0.04 0.01 -0.10 -0.04 0.89 0.80 1qk7A15 GLY 4 H -0.10 0.22 0.15 -0.55 8.43 8.15 1qk7A15 GLY 4 HA2 -0.35 0.22 0.75 -0.51 4.01 4.12 1qk7A15 GLY 4 HA3 -0.93 -0.03 0.25 -0.51 4.01 2.80 1qk7A15 ASP 5 H -0.05 0.53 -0.03 -0.55 8.40 8.31 1qk7A15 ASP 5 HA 0.00 0.04 0.44 -0.75 4.63 4.35 1qk7A15 ASP 5 HB2 0.04 0.08 0.25 -0.04 2.71 3.04 1qk7A15 ASP 5 HB3 0.05 -0.00 -0.02 -0.04 2.70 2.69 1qk7A15 LYS 6 H 0.07 0.14 0.27 -0.55 8.42 8.34 1qk7A15 LYS 6 HA 0.28 0.16 0.60 -0.75 4.32 4.61 1qk7A15 LYS 6 HB2 0.08 -0.08 0.21 -0.04 1.87 2.03 1qk7A15 LYS 6 HB3 0.12 0.03 0.03 -0.04 1.79 1.93 1qk7A15 LYS 6 HG2 0.20 0.12 0.07 -0.04 1.46 1.80 1qk7A15 LYS 6 HG3 0.09 0.09 0.13 -0.04 1.46 1.72 1qk7A15 LYS 6 HD2 0.07 -0.05 0.04 -0.04 1.69 1.71 1qk7A15 LYS 6 HD3 0.09 0.01 0.04 -0.04 1.68 1.78 1qk7A15 LYS 6 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 1qk7A15 LYS 6 HE3 0.01 0.07 0.07 -0.04 2.99 3.10 1qk7A15 CYS 7 H 0.19 0.49 0.23 -0.55 8.50 8.85 1qk7A15 CYS 7 HA 0.10 0.03 0.78 -0.75 4.58 4.74 1qk7A15 CYS 7 HB2 0.13 0.02 -0.18 -0.04 2.97 2.90 1qk7A15 CYS 7 HB3 0.10 0.05 -0.10 -0.04 2.97 2.97 1qk7A15 ASP 8 H 0.10 -0.08 0.03 -0.55 8.40 7.91 1qk7A15 ASP 8 HA 0.10 0.21 0.69 -0.75 4.63 4.87 1qk7A15 ASP 8 HB2 0.11 -0.09 -0.06 -0.04 2.71 2.63 1qk7A15 ASP 8 HB3 0.17 0.02 -0.04 -0.04 2.70 2.81 1qk7A15 TYR 9 H 0.21 0.04 0.11 -0.55 8.29 8.10 1qk7A15 TYR 9 HA 0.02 0.26 0.87 -0.75 4.56 4.95 1qk7A15 TYR 9 HB2 0.02 -0.02 0.14 -0.04 3.06 3.15 1qk7A15 TYR 9 HB3 0.02 0.02 0.12 -0.04 2.98 3.09 1qk7A15 TYR 9 HD2 0.01 -0.02 -0.14 -0.04 7.15 6.96 1qk7A15 TYR 9 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 1qk7A15 ASN 10 H 0.18 0.13 0.05 -0.55 8.53 8.34 1qk7A15 ASN 10 HA 0.04 0.20 0.76 -0.75 4.76 5.01 1qk7A15 ASN 10 HB2 0.11 -0.03 0.06 -0.04 2.88 2.98 1qk7A15 ASN 10 HB3 0.05 0.06 0.16 -0.04 2.79 3.02 1qk7A15 ASN 10 HD21 0.12 -0.04 -0.10 -0.04 7.03 6.97 1qk7A15 ASN 10 HD22 0.00 0.03 -0.08 -0.04 7.74 7.65 1qk7A15 ASN 11 H 0.07 0.02 -0.11 -0.55 8.53 7.97 1qk7A15 ASN 11 HA 0.06 0.12 0.44 -0.75 4.76 4.62 1qk7A15 ASN 11 HB2 0.08 -0.25 0.15 -0.04 2.88 2.82 1qk7A15 ASN 11 HB3 0.07 0.02 -0.14 -0.04 2.79 2.70 1qk7A15 ASN 11 HD21 0.07 -0.29 0.05 -0.04 7.03 6.83 1qk7A15 ASN 11 HD22 0.06 0.06 0.06 -0.04 7.74 7.87 1qk7A15 GLY 12 H 0.05 -0.06 -0.12 -0.55 8.43 7.75 1qk7A15 GLY 12 HA2 0.04 0.15 0.41 -0.51 4.01 4.11 1qk7A15 GLY 12 HA3 0.04 -0.05 0.31 -0.51 4.01 3.81 1qk7A15 CYS 13 H 0.07 -0.01 0.04 -0.55 8.50 8.05 1qk7A15 CYS 13 HA 0.05 0.11 0.46 -0.75 4.58 4.45 1qk7A15 CYS 13 HB2 0.14 0.31 -0.18 -0.04 2.97 3.20 1qk7A15 CYS 13 HB3 0.16 -0.05 -0.11 -0.04 2.97 2.92 1qk7A15 CYS 14 H 0.05 0.03 0.07 -0.55 8.50 8.09 1qk7A15 CYS 14 HA 0.06 0.11 0.44 -0.75 4.58 4.44 1qk7A15 CYS 14 HB2 0.07 -0.03 0.13 -0.04 2.97 3.09 1qk7A15 CYS 14 HB3 0.02 0.05 0.08 -0.04 2.97 3.08 1qk7A15 SER 15 H 0.08 0.09 0.13 -0.55 8.46 8.21 1qk7A15 SER 15 HA 0.08 0.05 0.41 -0.75 4.49 4.27 1qk7A15 SER 15 HB2 0.06 0.03 0.05 -0.04 3.95 4.04 1qk7A15 SER 15 HB3 0.06 0.03 0.14 -0.04 3.93 4.11 1qk7A15 GLY 16 H 0.06 0.15 0.16 -0.55 8.43 8.25 1qk7A15 GLY 16 HA2 -0.02 0.12 0.54 -0.51 4.01 4.13 1qk7A15 GLY 16 HA3 -0.02 0.02 0.32 -0.51 4.01 3.83 1qk7A15 TYR 17 H 0.16 0.37 -0.29 -0.55 8.29 7.99 1qk7A15 TYR 17 HA 0.08 0.31 0.70 -0.75 4.56 4.89 1qk7A15 TYR 17 HB2 0.06 0.16 -0.21 -0.04 3.06 3.03 1qk7A15 TYR 17 HB3 0.09 -0.09 -0.26 -0.04 2.98 2.68 1qk7A15 TYR 17 HD2 0.10 0.11 -0.68 -0.04 7.15 6.65 1qk7A15 TYR 17 HE2 0.09 -0.01 -0.04 -0.04 6.85 6.85 1qk7A15 VAL 18 H 0.15 0.59 0.18 -0.55 8.24 8.62 1qk7A15 VAL 18 HA 0.09 0.13 0.77 -0.75 4.13 4.37 1qk7A15 VAL 18 HB 0.03 0.01 -0.01 -0.04 2.12 2.11 1qk7A15 VAL 18 HG13 0.04 0.03 -0.27 -0.04 0.97 0.73 1qk7A15 VAL 18 HG23 0.03 0.00 -0.13 -0.04 0.95 0.81 1qk7A15 CYS 19 H 0.05 0.13 0.07 -0.55 8.50 8.20 1qk7A15 CYS 19 HA 0.07 0.08 0.26 -0.75 4.58 4.23 1qk7A15 CYS 19 HB2 0.02 0.02 0.11 -0.04 2.97 3.08 1qk7A15 CYS 19 HB3 0.04 0.10 -0.09 -0.04 2.97 2.98 1qk7A15 SER 20 H -0.07 0.46 0.34 -0.55 8.46 8.65 1qk7A15 SER 20 HA -0.09 0.15 0.63 -0.75 4.49 4.43 1qk7A15 SER 20 HB2 -0.07 0.17 0.16 -0.04 3.95 4.16 1qk7A15 SER 20 HB3 -0.25 -0.19 0.14 -0.04 3.93 3.59 1qk7A15 ARG 21 H -0.20 0.13 0.20 -0.55 8.46 8.04 1qk7A15 ARG 21 HA -0.10 0.23 0.63 -0.75 4.34 4.34 1qk7A15 ARG 21 HB2 -0.15 -0.04 0.20 -0.04 1.90 1.87 1qk7A15 ARG 21 HB3 -0.16 0.05 0.01 -0.04 1.80 1.67 1qk7A15 ARG 21 HG2 -0.07 0.06 0.04 -0.04 1.67 1.66 1qk7A15 ARG 21 HG3 -0.07 0.02 -0.01 -0.04 1.67 1.57 1qk7A15 ARG 21 HD2 -0.08 -0.02 0.02 -0.04 3.22 3.10 1qk7A15 ARG 21 HD3 -0.07 0.01 -0.00 -0.04 3.22 3.12 1qk7A15 THR 22 H -0.45 0.03 0.12 -0.55 8.28 7.43 1qk7A15 THR 22 HA -0.39 0.13 0.41 -0.75 4.39 3.79 1qk7A15 THR 22 HB -1.41 -0.09 0.12 -0.04 4.32 2.91 1qk7A15 THR 22 HG23 -1.38 0.03 -0.08 -0.04 1.22 -0.26 1qk7A15 TRP 23 H -0.70 -0.11 -0.26 -0.55 7.97 6.35 1qk7A15 TRP 23 HA -0.40 0.19 0.56 -0.75 4.62 4.21 1qk7A15 TRP 23 HB2 -1.24 -0.10 0.04 -0.04 3.23 1.89 1qk7A15 TRP 23 HB3 -3.97 0.05 -0.03 -0.04 3.23 -0.76 1qk7A15 TRP 23 HD1 -0.48 0.01 0.02 -0.04 7.22 6.74 1qk7A15 TRP 23 HE1 -0.13 0.04 -0.00 -0.04 10.20 10.07 1qk7A15 TRP 23 HE3 -0.06 0.13 -0.12 -0.04 7.59 7.50 1qk7A15 TRP 23 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.37 1qk7A15 TRP 23 HZ3 0.08 0.04 -0.05 -0.04 7.13 7.15 1qk7A15 TRP 23 HH2 0.03 0.01 -0.03 -0.04 7.19 7.16 1qk7A15 LYS 24 H -0.16 -0.07 -0.50 -0.55 8.42 7.14 1qk7A15 LYS 24 HA 0.03 0.22 0.38 -0.75 4.32 4.19 1qk7A15 LYS 24 HB2 0.14 0.05 -0.78 -0.04 1.87 1.24 1qk7A15 LYS 24 HB3 0.20 -0.05 0.25 -0.04 1.79 2.15 1qk7A15 LYS 24 HG2 0.08 -0.05 0.10 -0.04 1.46 1.55 1qk7A15 LYS 24 HG3 0.03 0.03 0.13 -0.04 1.46 1.61 1qk7A15 LYS 24 HD2 0.00 0.22 -0.02 -0.04 1.69 1.85 1qk7A15 LYS 24 HD3 0.07 -0.02 -0.06 -0.04 1.68 1.63 1qk7A15 LYS 24 HE2 0.03 -0.04 0.01 -0.04 2.99 2.94 1qk7A15 LYS 24 HE3 0.04 -0.03 0.03 -0.04 2.99 2.99 1qk7A15 TRP 25 H -0.17 -0.01 -0.14 -0.55 7.97 7.10 1qk7A15 TRP 25 HA 0.08 -0.02 0.77 -0.75 4.62 4.70 1qk7A15 TRP 25 HB2 0.06 0.07 -0.65 -0.04 3.23 2.67 1qk7A15 TRP 25 HB3 0.10 0.16 -0.54 -0.04 3.23 2.91 1qk7A15 TRP 25 HD1 0.09 0.16 -0.78 -0.04 7.22 6.66 1qk7A15 TRP 25 HE1 0.03 -0.04 -0.18 -0.04 10.20 9.97 1qk7A15 TRP 25 HE3 0.16 0.31 -0.10 -0.04 7.59 7.92 1qk7A15 TRP 25 HZ2 -0.49 -0.02 -0.06 -0.04 7.44 6.83 1qk7A15 TRP 25 HZ3 0.20 0.06 0.02 -0.04 7.13 7.37 1qk7A15 TRP 25 HH2 -0.63 0.00 -0.03 -0.04 7.19 6.49 1qk7A15 CYS 26 H 0.43 0.73 0.12 -0.55 8.50 9.23 1qk7A15 CYS 26 HA 0.24 0.12 0.21 -0.75 4.58 4.39 1qk7A15 CYS 26 HB2 0.17 0.23 0.20 -0.04 2.97 3.53 1qk7A15 CYS 26 HB3 0.21 -0.08 -0.12 -0.04 2.97 2.93 1qk7A15 VAL 27 H 0.16 0.62 0.43 -0.55 8.24 8.90 1qk7A15 VAL 27 HA 0.61 0.09 0.80 -0.75 4.13 4.87 1qk7A15 VAL 27 HB 0.08 0.07 0.01 -0.04 2.12 2.23 1qk7A15 VAL 27 HG13 0.05 -0.03 0.06 -0.04 0.97 1.00 1qk7A15 VAL 27 HG23 -0.66 -0.01 -0.05 -0.04 0.95 0.19 1qk7A15 LEU 28 H 0.12 0.07 0.16 -0.55 8.37 8.18 1qk7A15 LEU 28 HA -0.78 0.37 0.55 -0.75 4.35 3.73 1qk7A15 LEU 28 HB2 -0.20 -0.01 0.16 -0.04 1.64 1.55 1qk7A15 LEU 28 HB3 -0.06 -0.05 0.15 -0.04 1.64 1.64 1qk7A15 LEU 28 HG -0.15 0.01 -0.16 -0.04 1.64 1.29 1qk7A15 LEU 28 HD13 -0.32 0.01 0.04 -0.04 0.93 0.61 1qk7A15 LEU 28 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.77 1qk7A15 ALA 29 H -0.19 0.51 0.13 -0.55 8.40 8.31 1qk7A15 ALA 29 HA -0.01 0.14 0.60 -0.75 4.34 4.31 1qk7A15 ALA 29 HB3 -0.01 -0.02 0.01 -0.04 1.41 1.35 1qk7A15 GLY 30 H -0.00 0.26 -0.40 -0.55 8.43 7.74 1qk7A15 GLY 30 HA2 0.03 -0.05 0.21 -0.51 4.01 3.68 1qk7A15 GLY 30 HA3 0.07 0.11 0.29 -0.51 4.01 3.96 1qk7A15 PRO 31 HA 0.06 0.03 0.32 -0.51 4.44 4.35 1qk7A15 PRO 31 HB2 0.14 0.04 -0.01 -0.04 2.28 2.41 1qk7A15 PRO 31 HB3 0.06 0.03 0.09 -0.04 2.02 2.17 1qk7A15 PRO 31 HG2 0.14 0.04 0.03 -0.04 2.03 2.19 1qk7A15 PRO 31 HG3 0.08 0.03 0.07 -0.04 2.03 2.18 1qk7A15 PRO 31 HD2 0.07 0.12 0.25 -0.04 3.68 4.08 1qk7A15 PRO 31 HD3 0.06 0.08 0.21 -0.04 3.65 3.96 1qk7A15 TRP 32 H 0.07 0.12 0.04 -0.55 7.97 7.66 1qk7A15 TRP 32 HA -0.01 0.03 0.20 -0.75 4.62 4.08 1qk7A15 TRP 32 HB2 -0.01 -0.07 -0.50 -0.04 3.23 2.61 1qk7A15 TRP 32 HB3 -0.01 0.18 0.25 -0.04 3.23 3.61 1qk7A15 TRP 32 HD1 -0.01 0.00 0.05 -0.04 7.22 7.22 1qk7A15 TRP 32 HE1 -0.00 -0.01 0.01 -0.04 10.20 10.16 1qk7A15 TRP 32 HE3 -0.00 -0.00 -0.07 -0.04 7.59 7.48 1qk7A15 TRP 32 HZ2 -0.00 -0.00 0.00 -0.04 7.44 7.40 1qk7A15 TRP 32 HZ3 -0.00 -0.00 -0.02 -0.04 7.13 7.07 1qk7A15 TRP 32 HH2 -0.00 -0.00 -0.00 -0.04 7.19 7.14