============================================================================= 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 -8.904 -10.906 4.010 -99.200 -91.000 TRP6 3 1.020 -11.145 -10.706 3.185 -99.200 -91.000 PHE 5 1.000 -3.967 -5.547 -1.166 -99.200 -91.000 TYR 9 0.840 -5.797 11.340 -6.920 -99.200 -91.000 PHE 13 1.000 -16.439 9.345 -6.775 -99.200 -91.000 TYR 15 0.840 -8.953 3.849 -6.255 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x7kA15 ARG 1 HA 0.06 -0.07 0.18 -0.75 4.34 3.76 1x7kA15 ARG 1 HB2 0.02 -0.01 0.03 -0.04 1.90 1.90 1x7kA15 ARG 1 HB3 0.04 0.00 -0.07 -0.04 1.80 1.73 1x7kA15 ARG 1 HG2 0.02 0.02 -0.10 -0.04 1.67 1.57 1x7kA15 ARG 1 HG3 0.10 -0.12 0.02 -0.04 1.67 1.63 1x7kA15 ARG 1 HD2 -0.01 0.00 -0.00 -0.04 3.22 3.16 1x7kA15 ARG 1 HD3 0.02 0.01 0.01 -0.04 3.22 3.21 1x7kA15 ARG 2 H 0.12 0.12 0.06 -0.55 8.46 8.21 1x7kA15 ARG 2 HA 0.07 0.18 0.88 -0.75 4.34 4.72 1x7kA15 ARG 2 HB2 0.09 -0.02 0.18 -0.04 1.90 2.11 1x7kA15 ARG 2 HB3 0.11 -0.02 0.03 -0.04 1.80 1.87 1x7kA15 ARG 2 HG2 0.11 0.09 -0.51 -0.04 1.67 1.32 1x7kA15 ARG 2 HG3 0.08 -0.01 -0.04 -0.04 1.67 1.66 1x7kA15 ARG 2 HD2 0.17 -0.03 -0.02 -0.04 3.22 3.30 1x7kA15 ARG 2 HD3 0.14 0.04 -0.06 -0.04 3.22 3.30 1x7kA15 TRP 3 H -0.23 0.27 -0.07 -0.55 7.97 7.39 1x7kA15 TRP 3 HA -0.19 -0.00 0.48 -0.75 4.62 4.16 1x7kA15 TRP 3 HB2 -0.11 -0.04 -0.63 -0.04 3.23 2.41 1x7kA15 TRP 3 HB3 -0.13 -0.00 0.12 -0.04 3.23 3.18 1x7kA15 TRP 3 HD1 -0.05 0.12 0.12 -0.04 7.22 7.37 1x7kA15 TRP 3 HE1 -0.03 -0.03 0.04 -0.04 10.20 10.14 1x7kA15 TRP 3 HE3 -0.09 0.00 -0.14 -0.04 7.59 7.32 1x7kA15 TRP 3 HZ2 -0.02 -0.01 0.00 -0.04 7.44 7.38 1x7kA15 TRP 3 HZ3 -0.04 -0.03 -0.05 -0.04 7.13 6.97 1x7kA15 TRP 3 HH2 -0.02 -0.01 -0.02 -0.04 7.19 7.10 1x7kA15 CYS 4 H -0.56 0.08 0.09 -0.55 8.50 7.56 1x7kA15 CYS 4 HA -0.27 0.17 0.47 -0.75 4.58 4.19 1x7kA15 CYS 4 HB2 0.13 -0.02 -0.67 -0.04 2.97 2.37 1x7kA15 CYS 4 HB3 0.00 -0.00 0.09 -0.04 2.97 3.02 1x7kA15 PHE 5 H 0.07 0.26 0.15 -0.55 8.34 8.27 1x7kA15 PHE 5 HA 0.02 0.25 0.88 -0.75 4.62 5.02 1x7kA15 PHE 5 HB2 -0.00 -0.01 0.22 -0.04 3.15 3.31 1x7kA15 PHE 5 HB3 0.00 0.06 0.07 -0.04 3.06 3.15 1x7kA15 PHE 5 HD2 0.00 0.09 0.04 -0.04 7.28 7.37 1x7kA15 PHE 5 HE2 -0.01 0.03 -0.01 -0.04 7.38 7.35 1x7kA15 PHE 5 HZ -0.02 0.01 -0.04 -0.04 7.32 7.23 1x7kA15 ARG 6 H 0.02 0.27 -0.04 -0.55 8.46 8.15 1x7kA15 ARG 6 HA -0.05 -0.11 0.36 -0.75 4.34 3.79 1x7kA15 ARG 6 HB2 -0.00 0.05 0.11 -0.04 1.90 2.02 1x7kA15 ARG 6 HB3 -0.03 -0.03 -0.02 -0.04 1.80 1.68 1x7kA15 ARG 6 HG2 0.01 -0.03 0.01 -0.04 1.67 1.61 1x7kA15 ARG 6 HG3 0.00 -0.05 -0.01 -0.04 1.67 1.57 1x7kA15 ARG 6 HD2 0.00 0.05 0.04 -0.04 3.22 3.27 1x7kA15 ARG 6 HD3 0.00 -0.02 0.00 -0.04 3.22 3.17 1x7kA15 VAL 7 H -0.32 0.11 0.03 -0.55 8.24 7.51 1x7kA15 VAL 7 HA -0.11 0.17 0.87 -0.75 4.13 4.29 1x7kA15 VAL 7 HB -0.85 0.01 0.09 -0.04 2.12 1.33 1x7kA15 VAL 7 HG13 0.08 -0.01 -0.03 -0.04 0.97 0.97 1x7kA15 VAL 7 HG23 -0.02 0.09 -0.32 -0.04 0.95 0.66 1x7kA15 CYS 8 H -0.03 0.26 0.14 -0.55 8.50 8.32 1x7kA15 CYS 8 HA 0.15 0.30 0.89 -0.75 4.58 5.16 1x7kA15 CYS 8 HB2 -0.00 0.02 -0.18 -0.04 2.97 2.77 1x7kA15 CYS 8 HB3 0.05 -0.05 -0.05 -0.04 2.97 2.87 1x7kA15 TYR 9 H 0.43 0.35 0.00 -0.55 8.29 8.52 1x7kA15 TYR 9 HA 0.12 0.16 0.72 -0.75 4.56 4.81 1x7kA15 TYR 9 HB2 0.20 0.06 0.06 -0.04 3.06 3.34 1x7kA15 TYR 9 HB3 0.14 0.01 0.19 -0.04 2.98 3.28 1x7kA15 TYR 9 HD2 0.09 0.01 -0.02 -0.04 7.15 7.19 1x7kA15 TYR 9 HE2 0.04 0.01 -0.02 -0.04 6.85 6.84 1x7kA15 ARG 10 H -0.07 0.29 0.06 -0.55 8.46 8.20 1x7kA15 ARG 10 HA -0.08 0.05 0.29 -0.75 4.34 3.85 1x7kA15 ARG 10 HB2 -0.24 0.11 -0.64 -0.04 1.90 1.08 1x7kA15 ARG 10 HB3 -0.08 0.04 0.22 -0.04 1.80 1.94 1x7kA15 ARG 10 HG2 -0.30 -0.03 -0.03 -0.04 1.67 1.27 1x7kA15 ARG 10 HG3 -0.18 0.03 -0.02 -0.04 1.67 1.45 1x7kA15 ARG 10 HD2 -0.07 0.01 0.02 -0.04 3.22 3.14 1x7kA15 ARG 10 HD3 -0.09 -0.01 0.02 -0.04 3.22 3.11 1x7kA15 GLY 11 H 0.02 0.08 -0.24 -0.55 8.43 7.74 1x7kA15 GLY 11 HA2 0.02 -0.06 0.17 -0.51 4.01 3.62 1x7kA15 GLY 11 HA3 -0.01 0.08 0.27 -0.51 4.01 3.83 1x7kA15 ARG 12 H 0.09 -0.01 -0.78 -0.55 8.46 7.21 1x7kA15 ARG 12 HA -0.09 0.19 0.85 -0.75 4.34 4.54 1x7kA15 ARG 12 HB2 0.15 0.32 0.09 -0.04 1.90 2.42 1x7kA15 ARG 12 HB3 0.13 -0.08 0.07 -0.04 1.80 1.88 1x7kA15 ARG 12 HG2 -0.00 0.32 -0.14 -0.04 1.67 1.81 1x7kA15 ARG 12 HG3 0.04 -0.08 0.04 -0.04 1.67 1.64 1x7kA15 ARG 12 HD2 -0.01 -0.05 0.11 -0.04 3.22 3.23 1x7kA15 ARG 12 HD3 -0.03 0.02 0.05 -0.04 3.22 3.22 1x7kA15 PHE 13 H 0.17 -0.16 -0.21 -0.55 8.34 7.59 1x7kA15 PHE 13 HA 0.09 0.05 0.35 -0.75 4.62 4.36 1x7kA15 PHE 13 HB2 0.11 -0.06 -0.58 -0.04 3.15 2.58 1x7kA15 PHE 13 HB3 0.12 -0.01 0.05 -0.04 3.06 3.18 1x7kA15 PHE 13 HD2 0.06 -0.06 0.05 -0.04 7.28 7.30 1x7kA15 PHE 13 HE2 0.03 -0.04 0.04 -0.04 7.38 7.37 1x7kA15 PHE 13 HZ 0.02 -0.04 0.03 -0.04 7.32 7.30 1x7kA15 CYS 14 H 0.23 0.14 0.09 -0.55 8.50 8.42 1x7kA15 CYS 14 HA 0.11 0.17 0.77 -0.75 4.58 4.88 1x7kA15 CYS 14 HB2 0.08 0.03 0.03 -0.04 2.97 3.06 1x7kA15 CYS 14 HB3 -0.02 -0.01 -0.09 -0.04 2.97 2.81 1x7kA15 TYR 15 H -0.61 0.61 0.24 -0.55 8.29 7.98 1x7kA15 TYR 15 HA 0.05 0.12 0.83 -0.75 4.56 4.81 1x7kA15 TYR 15 HB2 0.02 0.04 0.18 -0.04 3.06 3.26 1x7kA15 TYR 15 HB3 0.02 0.04 -0.08 -0.04 2.98 2.92 1x7kA15 TYR 15 HD2 0.06 0.05 0.01 -0.04 7.15 7.23 1x7kA15 TYR 15 HE2 0.08 -0.11 -0.03 -0.04 6.85 6.75 1x7kA15 ARG 16 H 0.03 0.09 -0.01 -0.55 8.46 8.02 1x7kA15 ARG 16 HA -0.02 -0.04 0.27 -0.75 4.34 3.80 1x7kA15 ARG 16 HB2 0.04 0.04 -0.03 -0.04 1.90 1.91 1x7kA15 ARG 16 HB3 0.03 -0.02 -0.02 -0.04 1.80 1.75 1x7kA15 ARG 16 HG2 -0.01 -0.08 0.04 -0.04 1.67 1.58 1x7kA15 ARG 16 HG3 0.03 0.02 0.03 -0.04 1.67 1.70 1x7kA15 ARG 16 HD2 0.04 0.02 -0.04 -0.04 3.22 3.20 1x7kA15 ARG 16 HD3 0.02 0.02 -0.02 -0.04 3.22 3.20 1x7kA15 LYS 17 H 0.07 0.03 -0.02 -0.55 8.42 7.94 1x7kA15 LYS 17 HA 0.08 0.18 0.80 -0.75 4.32 4.63 1x7kA15 LYS 17 HB2 0.13 0.19 -0.13 -0.04 1.87 2.02 1x7kA15 LYS 17 HB3 0.21 -0.10 0.19 -0.04 1.79 2.04 1x7kA15 LYS 17 HG2 0.11 -0.07 -0.08 -0.04 1.46 1.38 1x7kA15 LYS 17 HG3 0.08 0.02 -0.01 -0.04 1.46 1.50 1x7kA15 LYS 17 HD2 0.12 0.08 0.00 -0.04 1.69 1.85 1x7kA15 LYS 17 HD3 0.06 -0.03 -0.01 -0.04 1.68 1.65 1x7kA15 LYS 17 HE2 0.05 -0.03 -0.02 -0.04 2.99 2.95 1x7kA15 LYS 17 HE3 0.07 0.05 0.02 -0.04 2.99 3.09 1x7kA15 CYS 18 H 0.03 0.30 0.09 -0.55 8.50 8.37 1x7kA15 CYS 18 HA -0.03 0.10 0.86 -0.75 4.58 4.75 1x7kA15 CYS 18 HB2 -0.01 -0.05 -0.10 -0.04 2.97 2.77 1x7kA15 CYS 18 HB3 -0.07 0.07 -0.07 -0.04 2.97 2.86 1x7kA15 ARG 19 H -0.07 0.20 0.05 -0.55 8.46 8.09 1x7kA15 ARG 19 HA -0.03 0.18 0.44 -0.75 4.34 4.18 1x7kA15 ARG 19 HB2 -0.00 -0.06 -0.42 -0.04 1.90 1.38 1x7kA15 ARG 19 HB3 -0.02 0.02 0.01 -0.04 1.80 1.77 1x7kA15 ARG 19 HG2 -0.01 -0.01 0.06 -0.04 1.67 1.66 1x7kA15 ARG 19 HG3 -0.01 0.15 0.12 -0.04 1.67 1.89 1x7kA15 ARG 19 HD2 0.01 0.00 -0.06 -0.04 3.22 3.12 1x7kA15 ARG 19 HD3 -0.00 -0.02 -0.04 -0.04 3.22 3.12