============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 13 1.040 -1.326-118.024 230.764 -99.200 -91.000 TRP6 13 1.020 -1.594-116.828 228.731 -99.200 -91.000 TYR 17 0.840 -14.032-116.385 235.437 -99.200 -91.000 TYR 20 0.840 -14.913-124.449 225.419 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3huyU1 GLY 2 HA2 -0.09 -0.00 0.16 -0.51 4.01 3.56 3huyU1 GLY 2 HA3 -0.12 -0.05 0.15 -0.51 4.01 3.47 3huyU1 LYS 3 H -0.18 0.12 0.04 -0.55 8.42 7.84 3huyU1 LYS 3 HA -0.18 0.05 0.17 -0.75 4.32 3.60 3huyU1 LYS 3 HB2 -0.53 -0.03 -0.00 -0.04 1.87 1.26 3huyU1 LYS 3 HB3 -0.74 0.07 0.08 -0.04 1.79 1.15 3huyU1 LYS 3 HG2 -0.07 0.03 0.03 -0.04 1.46 1.41 3huyU1 LYS 3 HG3 -0.14 -0.07 0.09 -0.04 1.46 1.29 3huyU1 LYS 3 HD2 -0.14 -0.01 0.01 -0.04 1.69 1.51 3huyU1 LYS 3 HD3 0.00 0.04 0.02 -0.04 1.68 1.70 3huyU1 LYS 3 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 3huyU1 LYS 3 HE3 -0.05 -0.03 0.02 -0.04 2.99 2.89 3huyU1 GLY 4 H -0.32 -0.14 -0.91 -0.55 8.43 6.51 3huyU1 GLY 4 HA2 -0.65 0.15 0.57 -0.51 4.01 3.56 3huyU1 GLY 4 HA3 -0.33 -0.10 0.23 -0.51 4.01 3.30 3huyU1 ASP 5 H -0.15 0.00 0.01 -0.55 8.40 7.71 3huyU1 ASP 5 HA -0.08 -0.10 0.33 -0.75 4.63 4.02 3huyU1 ASP 5 HB2 -0.09 -0.02 0.11 -0.04 2.71 2.67 3huyU1 ASP 5 HB3 -0.10 0.16 0.05 -0.04 2.70 2.77 3huyU1 ARG 6 H -0.05 0.03 0.14 -0.55 8.46 8.02 3huyU1 ARG 6 HA 0.01 0.21 0.39 -0.75 4.34 4.20 3huyU1 ARG 6 HB2 -0.02 -0.07 0.04 -0.04 1.90 1.81 3huyU1 ARG 6 HB3 0.03 0.04 0.02 -0.04 1.80 1.86 3huyU1 ARG 6 HG2 0.07 0.11 0.00 -0.04 1.67 1.81 3huyU1 ARG 6 HG3 0.00 -0.06 0.05 -0.04 1.67 1.62 3huyU1 ARG 6 HD2 0.01 -0.05 0.01 -0.04 3.22 3.15 3huyU1 ARG 6 HD3 0.04 0.02 -0.01 -0.04 3.22 3.24 3huyU1 ARG 7 H -0.15 0.02 -0.11 -0.55 8.46 7.67 3huyU1 ARG 7 HA -0.72 0.08 0.34 -0.75 4.34 3.30 3huyU1 ARG 7 HB2 -0.25 -0.02 0.05 -0.04 1.90 1.64 3huyU1 ARG 7 HB3 -0.61 0.03 0.17 -0.04 1.80 1.35 3huyU1 ARG 7 HG2 -0.27 0.03 0.00 -0.04 1.67 1.39 3huyU1 ARG 7 HG3 -0.15 -0.07 0.03 -0.04 1.67 1.43 3huyU1 ARG 7 HD2 -0.10 -0.01 0.02 -0.04 3.22 3.09 3huyU1 ARG 7 HD3 -0.10 0.02 0.02 -0.04 3.22 3.12 3huyU1 THR 8 H -0.13 0.51 -1.05 -0.55 8.28 7.07 3huyU1 THR 8 HA -0.08 0.17 0.83 -0.75 4.39 4.56 3huyU1 THR 8 HB -0.04 -0.12 0.07 -0.04 4.32 4.19 3huyU1 THR 8 HG23 -0.09 0.01 -0.29 -0.04 1.22 0.81 3huyU1 ARG 9 H 0.03 0.10 0.15 -0.55 8.46 8.19 3huyU1 ARG 9 HA 0.07 0.46 0.56 -0.75 4.34 4.67 3huyU1 ARG 9 HB2 0.05 0.07 0.17 -0.04 1.90 2.15 3huyU1 ARG 9 HB3 0.03 -0.16 0.24 -0.04 1.80 1.87 3huyU1 ARG 9 HG2 0.03 -0.02 0.02 -0.04 1.67 1.66 3huyU1 ARG 9 HG3 0.02 -0.02 -0.20 -0.04 1.67 1.43 3huyU1 ARG 9 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.17 3huyU1 ARG 9 HD3 0.04 0.08 0.09 -0.04 3.22 3.39 3huyU1 ARG 10 H 0.01 0.09 0.05 -0.55 8.46 8.06 3huyU1 ARG 10 HA 0.03 0.08 0.34 -0.75 4.34 4.04 3huyU1 ARG 10 HB2 0.01 -0.01 0.10 -0.04 1.90 1.95 3huyU1 ARG 10 HB3 -0.01 0.06 -0.11 -0.04 1.80 1.70 3huyU1 ARG 10 HG2 0.05 0.00 -0.00 -0.04 1.67 1.68 3huyU1 ARG 10 HG3 0.03 0.02 0.04 -0.04 1.67 1.72 3huyU1 ARG 10 HD2 -0.02 -0.04 -0.10 -0.04 3.22 3.03 3huyU1 ARG 10 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 3huyU1 GLY 11 H -0.00 -0.01 -0.63 -0.55 8.43 7.25 3huyU1 GLY 11 HA2 0.03 0.13 0.31 -0.51 4.01 3.97 3huyU1 GLY 11 HA3 -0.01 0.44 0.13 -0.51 4.01 4.06 3huyU1 LYS 12 H 0.04 0.57 -0.04 -0.55 8.42 8.43 3huyU1 LYS 12 HA 0.06 -0.07 0.43 -0.75 4.32 3.98 3huyU1 LYS 12 HB2 0.07 0.23 0.18 -0.04 1.87 2.31 3huyU1 LYS 12 HB3 0.02 0.08 0.01 -0.04 1.79 1.86 3huyU1 LYS 12 HG2 0.09 -0.19 -0.20 -0.04 1.46 1.12 3huyU1 LYS 12 HG3 0.03 0.06 -0.25 -0.04 1.46 1.25 3huyU1 LYS 12 HD2 0.10 -0.05 -0.22 -0.04 1.69 1.47 3huyU1 LYS 12 HD3 0.07 0.01 -0.04 -0.04 1.68 1.68 3huyU1 LYS 12 HE2 0.16 -0.12 -0.16 -0.04 2.99 2.82 3huyU1 LYS 12 HE3 0.15 0.37 -0.01 -0.04 2.99 3.46 3huyU1 ILE 13 H 0.04 0.10 -0.72 -0.55 8.25 7.12 3huyU1 ILE 13 HA -0.12 0.13 0.48 -0.75 4.18 3.92 3huyU1 ILE 13 HB 0.06 0.19 0.28 -0.04 1.89 2.38 3huyU1 ILE 13 HG12 -0.06 0.03 -0.05 -0.04 1.49 1.36 3huyU1 ILE 13 HG13 -0.01 0.33 -0.20 -0.04 1.21 1.29 3huyU1 ILE 13 HG23 0.01 -0.02 -0.16 -0.04 0.93 0.72 3huyU1 ILE 13 HD13 0.01 -0.06 -0.08 -0.04 0.88 0.72 3huyU1 TRP 14 H 0.23 0.77 0.20 -0.55 7.97 8.62 3huyU1 TRP 14 HA -0.03 -0.07 0.39 -0.75 4.62 4.15 3huyU1 TRP 14 HB2 -0.03 -0.11 0.22 -0.04 3.23 3.27 3huyU1 TRP 14 HB3 -0.03 0.26 0.30 -0.04 3.23 3.72 3huyU1 TRP 14 HD1 -0.02 -0.07 0.04 -0.04 7.22 7.13 3huyU1 TRP 14 HE1 -0.01 -0.07 -0.02 -0.04 10.20 10.05 3huyU1 TRP 14 HE3 -0.02 0.12 0.03 -0.04 7.59 7.67 3huyU1 TRP 14 HZ2 -0.01 -0.06 -0.04 -0.04 7.44 7.28 3huyU1 TRP 14 HZ3 -0.01 -0.05 -0.00 -0.04 7.13 7.03 3huyU1 TRP 14 HH2 -0.01 -0.06 -0.03 -0.04 7.19 7.04 3huyU1 ARG 15 H 0.32 0.50 -0.25 -0.55 8.46 8.48 3huyU1 ARG 15 HA -0.27 -0.05 0.36 -0.75 4.34 3.63 3huyU1 ARG 15 HB2 0.24 0.22 0.14 -0.04 1.90 2.46 3huyU1 ARG 15 HB3 0.05 0.00 -0.01 -0.04 1.80 1.80 3huyU1 ARG 15 HG2 0.07 -0.06 -0.00 -0.04 1.67 1.64 3huyU1 ARG 15 HG3 -0.00 -0.03 0.06 -0.04 1.67 1.66 3huyU1 ARG 15 HD2 0.18 -0.02 0.05 -0.04 3.22 3.39 3huyU1 ARG 15 HD3 0.34 0.11 0.04 -0.04 3.22 3.66 3huyU1 GLY 16 H -0.08 0.58 -0.51 -0.55 8.43 7.88 3huyU1 GLY 16 HA2 -0.12 0.02 0.35 -0.51 4.01 3.75 3huyU1 GLY 16 HA3 -0.11 0.03 0.74 -0.51 4.01 4.16 3huyU1 THR 17 H -0.06 0.03 -0.24 -0.55 8.28 7.47 3huyU1 THR 17 HA 0.09 0.16 0.87 -0.75 4.39 4.75 3huyU1 THR 17 HB 0.10 -0.08 0.18 -0.04 4.32 4.48 3huyU1 THR 17 HG23 0.04 -0.00 -0.07 -0.04 1.22 1.15 3huyU1 TYR 18 H 0.28 0.10 0.20 -0.55 8.29 8.32 3huyU1 TYR 18 HA 0.05 0.25 0.94 -0.75 4.56 5.04 3huyU1 TYR 18 HB2 0.02 -0.16 0.03 -0.04 3.06 2.90 3huyU1 TYR 18 HB3 0.02 0.57 0.31 -0.04 2.98 3.84 3huyU1 TYR 18 HD2 0.02 -0.00 -0.24 -0.04 7.15 6.89 3huyU1 TYR 18 HE2 0.01 0.01 -0.06 -0.04 6.85 6.76 3huyU1 GLY 19 H 0.17 0.51 0.18 -0.55 8.43 8.74 3huyU1 GLY 19 HA2 0.08 0.11 0.43 -0.51 4.01 4.12 3huyU1 GLY 19 HA3 0.12 0.03 0.30 -0.51 4.01 3.95 3huyU1 LYS 20 H -0.00 0.19 0.10 -0.55 8.42 8.15 3huyU1 LYS 20 HA -0.11 0.09 0.33 -0.75 4.32 3.87 3huyU1 LYS 20 HB2 -0.15 0.01 0.12 -0.04 1.87 1.81 3huyU1 LYS 20 HB3 -0.41 -0.01 0.05 -0.04 1.79 1.38 3huyU1 LYS 20 HG2 -0.58 0.03 -0.07 -0.04 1.46 0.80 3huyU1 LYS 20 HG3 -0.22 0.01 0.07 -0.04 1.46 1.28 3huyU1 LYS 20 HD2 -0.16 -0.01 0.01 -0.04 1.69 1.49 3huyU1 LYS 20 HD3 -0.46 -0.01 -0.04 -0.04 1.68 1.13 3huyU1 LYS 20 HE2 -0.27 0.01 -0.02 -0.04 2.99 2.67 3huyU1 LYS 20 HE3 -0.13 0.00 0.00 -0.04 2.99 2.83 3huyU1 TYR 21 H 0.12 0.00 -0.76 -0.55 8.29 7.10 3huyU1 TYR 21 HA 0.02 0.20 0.80 -0.75 4.56 4.83 3huyU1 TYR 21 HB2 0.02 0.13 -0.13 -0.04 3.06 3.03 3huyU1 TYR 21 HB3 0.02 -0.06 -0.13 -0.04 2.98 2.76 3huyU1 TYR 21 HD2 0.02 0.00 -0.11 -0.04 7.15 7.02 3huyU1 TYR 21 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 3huyU1 ARG 22 H 0.07 0.69 -0.30 -0.55 8.46 8.37 3huyU1 ARG 22 HA 0.10 0.04 0.34 -0.75 4.34 4.05 3huyU1 ARG 22 HB2 0.07 0.27 0.17 -0.04 1.90 2.36 3huyU1 ARG 22 HB3 0.07 -0.17 0.13 -0.04 1.80 1.79 3huyU1 ARG 22 HG2 0.14 0.12 -0.10 -0.04 1.67 1.79 3huyU1 ARG 22 HG3 0.01 -0.07 0.04 -0.04 1.67 1.61 3huyU1 ARG 22 HD2 -0.21 0.06 -0.21 -0.04 3.22 2.82 3huyU1 ARG 22 HD3 -0.58 -0.04 0.01 -0.04 3.22 2.58 3huyU1 PRO 23 HA 0.10 0.12 0.65 -0.51 4.44 4.80 3huyU1 PRO 23 HB2 0.02 -0.01 0.01 -0.04 2.28 2.27 3huyU1 PRO 23 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 3huyU1 PRO 23 HG2 0.01 0.05 0.01 -0.04 2.03 2.06 3huyU1 PRO 23 HG3 0.01 0.05 -0.09 -0.04 2.03 1.96 3huyU1 PRO 23 HD2 0.06 0.09 0.11 -0.04 3.68 3.89 3huyU1 PRO 23 HD3 0.05 0.09 0.03 -0.04 3.65 3.78 3huyU1 ARG 24 H -0.06 0.18 0.03 -0.55 8.46 8.06 3huyU1 ARG 24 HA -0.00 0.19 0.78 -0.75 4.34 4.55 3huyU1 ARG 24 HB2 -0.18 0.02 0.14 -0.04 1.90 1.84 3huyU1 ARG 24 HB3 -0.22 -0.00 0.14 -0.04 1.80 1.67 3huyU1 ARG 24 HG2 -1.46 0.10 -0.18 -0.04 1.67 0.09 3huyU1 ARG 24 HG3 -0.45 -0.07 -0.05 -0.04 1.67 1.06 3huyU1 ARG 24 HD2 -0.33 -0.01 0.02 -0.04 3.22 2.85 3huyU1 ARG 24 HD3 -0.82 0.03 -0.02 -0.04 3.22 2.37 3huyU1 LYS 25 H 0.02 0.04 -0.50 -0.55 8.42 7.42 3huyU1 LYS 25 HA 0.01 -0.03 0.09 -0.75 4.32 3.63 3huyU1 LYS 25 HB2 0.00 -0.10 -0.26 -0.04 1.87 1.47 3huyU1 LYS 25 HB3 -0.02 0.10 0.45 -0.04 1.79 2.29 3huyU1 LYS 25 HG2 -0.00 0.05 0.04 -0.04 1.46 1.51 3huyU1 LYS 25 HG3 0.00 -0.06 0.01 -0.04 1.46 1.38 3huyU1 LYS 25 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.67 3huyU1 LYS 25 HD3 -0.00 -0.06 0.01 -0.04 1.68 1.58 3huyU1 LYS 25 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.88 3huyU1 LYS 25 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90