============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TRP 3 1.040 -3.147 -9.086 2.788 -99.200 -91.000 TRP6 3 1.020 -3.404 -6.886 3.705 -99.200 -91.000 PHE 5 1.000 -3.727 -5.559 -0.975 -99.200 -91.000 TYR 9 0.840 -7.742 10.159 -7.889 -99.200 -91.000 PHE 13 1.000 -13.796 12.319 -5.308 -99.200 -91.000 TYR 15 0.840 -8.998 2.576 -6.789 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x7kA9 ARG 1 HA -0.06 -0.08 0.18 -0.75 4.34 3.63 1x7kA9 ARG 1 HB2 -0.02 -0.01 0.07 -0.04 1.90 1.91 1x7kA9 ARG 1 HB3 -0.00 -0.01 0.06 -0.04 1.80 1.80 1x7kA9 ARG 1 HG2 -0.01 -0.02 -0.00 -0.04 1.67 1.60 1x7kA9 ARG 1 HG3 -0.01 0.00 0.02 -0.04 1.67 1.64 1x7kA9 ARG 1 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 1x7kA9 ARG 1 HD3 0.02 -0.00 -0.04 -0.04 3.22 3.16 1x7kA9 ARG 2 H -0.13 0.16 0.00 -0.55 8.46 7.94 1x7kA9 ARG 2 HA -0.01 0.08 0.58 -0.75 4.34 4.23 1x7kA9 ARG 2 HB2 -0.08 0.02 -0.27 -0.04 1.90 1.53 1x7kA9 ARG 2 HB3 -0.08 -0.07 0.01 -0.04 1.80 1.62 1x7kA9 ARG 2 HG2 -0.03 -0.07 0.03 -0.04 1.67 1.56 1x7kA9 ARG 2 HG3 -0.03 0.27 0.04 -0.04 1.67 1.91 1x7kA9 ARG 2 HD2 -0.04 -0.06 -0.05 -0.04 3.22 3.02 1x7kA9 ARG 2 HD3 -0.03 -0.02 -0.04 -0.04 3.22 3.10 1x7kA9 TRP 3 H 0.10 0.20 -0.02 -0.55 7.97 7.71 1x7kA9 TRP 3 HA -0.19 0.21 0.92 -0.75 4.62 4.80 1x7kA9 TRP 3 HB2 -0.05 -0.05 -0.03 -0.04 3.23 3.06 1x7kA9 TRP 3 HB3 -0.15 0.01 0.21 -0.04 3.23 3.27 1x7kA9 TRP 3 HD1 0.08 -0.01 -0.02 -0.04 7.22 7.21 1x7kA9 TRP 3 HE1 0.09 -0.01 -0.01 -0.04 10.20 10.23 1x7kA9 TRP 3 HE3 -0.36 0.06 -0.11 -0.04 7.59 7.14 1x7kA9 TRP 3 HZ2 0.10 -0.02 -0.00 -0.04 7.44 7.48 1x7kA9 TRP 3 HZ3 0.05 0.05 0.02 -0.04 7.13 7.22 1x7kA9 TRP 3 HH2 0.11 -0.02 0.01 -0.04 7.19 7.24 1x7kA9 CYS 4 H 0.07 0.19 -0.04 -0.55 8.50 8.17 1x7kA9 CYS 4 HA -0.42 0.23 0.74 -0.75 4.58 4.38 1x7kA9 CYS 4 HB2 -0.07 0.01 -0.07 -0.04 2.97 2.80 1x7kA9 CYS 4 HB3 -0.05 -0.01 0.01 -0.04 2.97 2.89 1x7kA9 PHE 5 H -0.28 0.33 0.11 -0.55 8.34 7.94 1x7kA9 PHE 5 HA -0.00 0.19 0.87 -0.75 4.62 4.92 1x7kA9 PHE 5 HB2 -0.11 0.01 0.25 -0.04 3.15 3.25 1x7kA9 PHE 5 HB3 -0.13 0.03 0.07 -0.04 3.06 2.99 1x7kA9 PHE 5 HD2 -0.26 0.03 -0.01 -0.04 7.28 7.00 1x7kA9 PHE 5 HE2 -1.35 -0.02 -0.03 -0.04 7.38 5.94 1x7kA9 PHE 5 HZ -0.81 -0.04 -0.02 -0.04 7.32 6.41 1x7kA9 ARG 6 H 0.06 0.22 -0.05 -0.55 8.46 8.13 1x7kA9 ARG 6 HA -0.10 -0.08 0.36 -0.75 4.34 3.77 1x7kA9 ARG 6 HB2 0.02 0.05 0.09 -0.04 1.90 2.01 1x7kA9 ARG 6 HB3 0.01 0.02 -0.06 -0.04 1.80 1.73 1x7kA9 ARG 6 HG2 -0.05 -0.09 -0.02 -0.04 1.67 1.48 1x7kA9 ARG 6 HG3 -0.01 0.03 -0.02 -0.04 1.67 1.62 1x7kA9 ARG 6 HD2 0.01 -0.00 -0.16 -0.04 3.22 3.03 1x7kA9 ARG 6 HD3 0.01 -0.02 -0.11 -0.04 3.22 3.07 1x7kA9 VAL 7 H -0.27 0.08 -0.03 -0.55 8.24 7.47 1x7kA9 VAL 7 HA 0.01 0.14 0.86 -0.75 4.13 4.39 1x7kA9 VAL 7 HB -0.60 0.00 0.14 -0.04 2.12 1.62 1x7kA9 VAL 7 HG13 0.24 0.01 -0.06 -0.04 0.97 1.13 1x7kA9 VAL 7 HG23 -0.06 0.11 -0.22 -0.04 0.95 0.74 1x7kA9 CYS 8 H 0.08 0.12 0.04 -0.55 8.50 8.20 1x7kA9 CYS 8 HA 0.20 0.10 0.51 -0.75 4.58 4.63 1x7kA9 CYS 8 HB2 0.06 -0.01 -0.01 -0.04 2.97 2.97 1x7kA9 CYS 8 HB3 0.06 -0.06 -0.24 -0.04 2.97 2.69 1x7kA9 TYR 9 H 0.27 0.40 -0.12 -0.55 8.29 8.28 1x7kA9 TYR 9 HA 0.12 0.06 0.91 -0.75 4.56 4.90 1x7kA9 TYR 9 HB2 0.24 0.16 0.27 -0.04 3.06 3.69 1x7kA9 TYR 9 HB3 0.42 0.08 0.39 -0.04 2.98 3.83 1x7kA9 TYR 9 HD2 0.16 0.03 0.02 -0.04 7.15 7.32 1x7kA9 TYR 9 HE2 0.02 -0.02 -0.00 -0.04 6.85 6.80 1x7kA9 ARG 10 H -0.03 0.20 0.04 -0.55 8.46 8.12 1x7kA9 ARG 10 HA -0.06 0.01 0.32 -0.75 4.34 3.85 1x7kA9 ARG 10 HB2 -0.20 -0.04 -0.09 -0.04 1.90 1.53 1x7kA9 ARG 10 HB3 -0.05 0.32 -0.00 -0.04 1.80 2.02 1x7kA9 ARG 10 HG2 -0.05 0.00 0.09 -0.04 1.67 1.67 1x7kA9 ARG 10 HG3 -0.06 -0.03 0.04 -0.04 1.67 1.58 1x7kA9 ARG 10 HD2 0.02 0.05 0.05 -0.04 3.22 3.30 1x7kA9 ARG 10 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.17 1x7kA9 GLY 11 H -0.01 0.06 -0.15 -0.55 8.43 7.78 1x7kA9 GLY 11 HA2 -0.03 -0.04 0.21 -0.51 4.01 3.63 1x7kA9 GLY 11 HA3 -0.05 0.07 0.32 -0.51 4.01 3.83 1x7kA9 ARG 12 H -0.07 0.06 -0.99 -0.55 8.46 6.91 1x7kA9 ARG 12 HA -0.36 -0.02 0.48 -0.75 4.34 3.68 1x7kA9 ARG 12 HB2 -0.48 0.24 -0.16 -0.04 1.90 1.47 1x7kA9 ARG 12 HB3 -2.10 -0.08 -0.03 -0.04 1.80 -0.45 1x7kA9 ARG 12 HG2 -0.34 -0.08 0.25 -0.04 1.67 1.46 1x7kA9 ARG 12 HG3 -0.23 0.12 -0.21 -0.04 1.67 1.31 1x7kA9 ARG 12 HD2 -0.26 -0.00 -0.01 -0.04 3.22 2.91 1x7kA9 ARG 12 HD3 -0.34 -0.08 0.03 -0.04 3.22 2.80 1x7kA9 PHE 13 H -0.29 0.11 0.08 -0.55 8.34 7.69 1x7kA9 PHE 13 HA 0.07 0.01 0.43 -0.75 4.62 4.38 1x7kA9 PHE 13 HB2 0.22 0.20 0.49 -0.04 3.15 4.01 1x7kA9 PHE 13 HB3 0.04 -0.00 0.10 -0.04 3.06 3.16 1x7kA9 PHE 13 HD2 0.16 0.06 0.00 -0.04 7.28 7.47 1x7kA9 PHE 13 HE2 0.06 0.01 -0.01 -0.04 7.38 7.39 1x7kA9 PHE 13 HZ 0.04 0.00 -0.02 -0.04 7.32 7.31 1x7kA9 CYS 14 H 0.18 0.13 0.15 -0.55 8.50 8.41 1x7kA9 CYS 14 HA 0.29 0.40 0.97 -0.75 4.58 5.48 1x7kA9 CYS 14 HB2 0.08 0.01 -0.05 -0.04 2.97 2.97 1x7kA9 CYS 14 HB3 0.07 -0.04 -0.21 -0.04 2.97 2.75 1x7kA9 TYR 15 H 0.11 0.39 0.05 -0.55 8.29 8.29 1x7kA9 TYR 15 HA 0.03 0.12 0.77 -0.75 4.56 4.73 1x7kA9 TYR 15 HB2 0.01 0.04 0.10 -0.04 3.06 3.16 1x7kA9 TYR 15 HB3 0.01 0.02 -0.23 -0.04 2.98 2.73 1x7kA9 TYR 15 HD2 0.03 -0.02 0.05 -0.04 7.15 7.16 1x7kA9 TYR 15 HE2 0.04 0.02 -0.01 -0.04 6.85 6.86 1x7kA9 ARG 16 H -0.01 0.09 -0.01 -0.55 8.46 7.97 1x7kA9 ARG 16 HA -0.14 -0.07 0.27 -0.75 4.34 3.65 1x7kA9 ARG 16 HB2 -0.04 0.01 -0.07 -0.04 1.90 1.76 1x7kA9 ARG 16 HB3 -0.03 -0.02 0.05 -0.04 1.80 1.76 1x7kA9 ARG 16 HG2 0.01 -0.07 0.01 -0.04 1.67 1.58 1x7kA9 ARG 16 HG3 -0.00 0.05 -0.12 -0.04 1.67 1.56 1x7kA9 ARG 16 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 1x7kA9 ARG 16 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.18 1x7kA9 LYS 17 H -0.08 0.07 -0.05 -0.55 8.42 7.80 1x7kA9 LYS 17 HA 0.01 0.18 0.88 -0.75 4.32 4.63 1x7kA9 LYS 17 HB2 -0.09 0.12 -0.02 -0.04 1.87 1.84 1x7kA9 LYS 17 HB3 0.06 -0.05 0.26 -0.04 1.79 2.03 1x7kA9 LYS 17 HG2 0.06 -0.04 -0.02 -0.04 1.46 1.42 1x7kA9 LYS 17 HG3 0.10 0.06 0.04 -0.04 1.46 1.62 1x7kA9 LYS 17 HD2 0.09 -0.03 0.04 -0.04 1.69 1.75 1x7kA9 LYS 17 HD3 0.08 -0.02 0.01 -0.04 1.68 1.70 1x7kA9 LYS 17 HE2 0.13 -0.03 0.02 -0.04 2.99 3.07 1x7kA9 LYS 17 HE3 0.20 0.06 0.02 -0.04 2.99 3.23 1x7kA9 CYS 18 H 0.00 0.26 -0.05 -0.55 8.50 8.17 1x7kA9 CYS 18 HA -0.01 0.07 0.47 -0.75 4.58 4.37 1x7kA9 CYS 18 HB2 -0.06 0.05 -0.10 -0.04 2.97 2.82 1x7kA9 CYS 18 HB3 -0.14 0.15 0.02 -0.04 2.97 2.96 1x7kA9 ARG 19 H 0.01 0.20 0.03 -0.55 8.46 8.14 1x7kA9 ARG 19 HA 0.00 0.25 0.72 -0.75 4.34 4.56 1x7kA9 ARG 19 HB2 0.02 0.01 0.05 -0.04 1.90 1.93 1x7kA9 ARG 19 HB3 0.01 0.04 0.05 -0.04 1.80 1.86 1x7kA9 ARG 19 HG2 0.02 -0.18 -0.67 -0.04 1.67 0.79 1x7kA9 ARG 19 HG3 0.02 0.03 -0.10 -0.04 1.67 1.57 1x7kA9 ARG 19 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.17 1x7kA9 ARG 19 HD3 0.01 0.13 -0.02 -0.04 3.22 3.30