============================================================================= 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 -5.801 -8.775 7.124 -99.200 -91.000 TRP6 3 1.020 -7.420 -9.034 8.873 -99.200 -91.000 PHE 5 1.000 -4.973 -5.661 0.949 -99.200 -91.000 TYR 9 0.840 -4.836 10.966 -5.350 -99.200 -91.000 PHE 13 1.000 -16.005 9.252 -7.535 -99.200 -91.000 TYR 15 0.840 -10.218 4.929 -6.790 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x7kA16 ARG 1 HA -0.03 -0.15 0.18 -0.75 4.34 3.59 1x7kA16 ARG 1 HB2 0.14 -0.01 0.07 -0.04 1.90 2.06 1x7kA16 ARG 1 HB3 0.11 0.01 -0.02 -0.04 1.80 1.86 1x7kA16 ARG 1 HG2 0.02 -0.03 0.03 -0.04 1.67 1.65 1x7kA16 ARG 1 HG3 0.04 0.00 0.01 -0.04 1.67 1.68 1x7kA16 ARG 1 HD2 0.01 0.02 -0.09 -0.04 3.22 3.12 1x7kA16 ARG 1 HD3 -0.03 -0.04 0.01 -0.04 3.22 3.12 1x7kA16 ARG 2 H -0.16 -0.00 -0.01 -0.55 8.46 7.74 1x7kA16 ARG 2 HA -0.39 -0.12 0.37 -0.75 4.34 3.45 1x7kA16 ARG 2 HB2 0.05 -0.03 -0.72 -0.04 1.90 1.16 1x7kA16 ARG 2 HB3 0.20 0.08 0.13 -0.04 1.80 2.16 1x7kA16 ARG 2 HG2 0.03 0.00 -0.03 -0.04 1.67 1.63 1x7kA16 ARG 2 HG3 -0.32 -0.03 0.03 -0.04 1.67 1.31 1x7kA16 ARG 2 HD2 -0.31 -0.03 0.05 -0.04 3.22 2.89 1x7kA16 ARG 2 HD3 -0.15 -0.05 0.01 -0.04 3.22 2.99 1x7kA16 TRP 3 H -0.85 0.02 0.07 -0.55 7.97 6.66 1x7kA16 TRP 3 HA -0.14 -0.07 0.37 -0.75 4.62 4.02 1x7kA16 TRP 3 HB2 -0.05 0.22 -0.14 -0.04 3.23 3.22 1x7kA16 TRP 3 HB3 -0.02 0.01 0.03 -0.04 3.23 3.21 1x7kA16 TRP 3 HD1 0.09 0.08 -0.14 -0.04 7.22 7.22 1x7kA16 TRP 3 HE1 0.03 0.00 -0.01 -0.04 10.20 10.18 1x7kA16 TRP 3 HE3 -0.03 0.03 0.06 -0.04 7.59 7.60 1x7kA16 TRP 3 HZ2 0.01 -0.00 0.01 -0.04 7.44 7.41 1x7kA16 TRP 3 HZ3 -0.01 0.00 0.02 -0.04 7.13 7.10 1x7kA16 TRP 3 HH2 -0.00 -0.00 0.01 -0.04 7.19 7.16 1x7kA16 CYS 4 H -0.09 -0.04 0.00 -0.55 8.50 7.83 1x7kA16 CYS 4 HA -0.30 0.05 0.33 -0.75 4.58 3.90 1x7kA16 CYS 4 HB2 -0.01 -0.05 0.09 -0.04 2.97 2.96 1x7kA16 CYS 4 HB3 -0.04 0.04 -0.03 -0.04 2.97 2.89 1x7kA16 PHE 5 H -0.26 0.23 0.31 -0.55 8.34 8.06 1x7kA16 PHE 5 HA 0.08 0.11 0.66 -0.75 4.62 4.71 1x7kA16 PHE 5 HB2 0.06 0.01 0.15 -0.04 3.15 3.33 1x7kA16 PHE 5 HB3 0.07 -0.13 0.16 -0.04 3.06 3.11 1x7kA16 PHE 5 HD2 0.08 -0.11 0.04 -0.04 7.28 7.25 1x7kA16 PHE 5 HE2 0.12 -0.10 0.08 -0.04 7.38 7.44 1x7kA16 PHE 5 HZ 0.15 -0.11 0.13 -0.04 7.32 7.45 1x7kA16 ARG 6 H 0.24 0.20 0.13 -0.55 8.46 8.47 1x7kA16 ARG 6 HA 0.14 0.17 0.49 -0.75 4.34 4.39 1x7kA16 ARG 6 HB2 0.07 -0.10 -0.15 -0.04 1.90 1.68 1x7kA16 ARG 6 HB3 0.09 0.14 -0.19 -0.04 1.80 1.80 1x7kA16 ARG 6 HG2 0.13 -0.03 0.11 -0.04 1.67 1.84 1x7kA16 ARG 6 HG3 0.07 -0.04 -0.08 -0.04 1.67 1.58 1x7kA16 ARG 6 HD2 0.10 0.17 -0.51 -0.04 3.22 2.94 1x7kA16 ARG 6 HD3 0.12 0.05 -0.07 -0.04 3.22 3.28 1x7kA16 VAL 7 H 0.18 0.37 0.11 -0.55 8.24 8.34 1x7kA16 VAL 7 HA 0.13 0.18 0.95 -0.75 4.13 4.64 1x7kA16 VAL 7 HB 0.38 0.02 0.16 -0.04 2.12 2.64 1x7kA16 VAL 7 HG13 0.18 0.01 -0.06 -0.04 0.97 1.05 1x7kA16 VAL 7 HG23 0.12 0.00 -0.18 -0.04 0.95 0.85 1x7kA16 CYS 8 H 0.10 0.28 0.18 -0.55 8.50 8.51 1x7kA16 CYS 8 HA -0.22 0.34 0.84 -0.75 4.58 4.79 1x7kA16 CYS 8 HB2 -0.04 0.01 -0.26 -0.04 2.97 2.64 1x7kA16 CYS 8 HB3 0.01 -0.00 -0.04 -0.04 2.97 2.90 1x7kA16 TYR 9 H 0.13 0.30 -0.05 -0.55 8.29 8.13 1x7kA16 TYR 9 HA 0.05 0.19 0.87 -0.75 4.56 4.92 1x7kA16 TYR 9 HB2 0.17 0.05 0.03 -0.04 3.06 3.27 1x7kA16 TYR 9 HB3 0.10 0.03 0.16 -0.04 2.98 3.23 1x7kA16 TYR 9 HD2 0.08 0.03 -0.05 -0.04 7.15 7.17 1x7kA16 TYR 9 HE2 0.04 0.01 -0.01 -0.04 6.85 6.85 1x7kA16 ARG 10 H -0.06 0.25 0.02 -0.55 8.46 8.13 1x7kA16 ARG 10 HA -0.07 0.06 0.30 -0.75 4.34 3.87 1x7kA16 ARG 10 HB2 -0.17 -0.03 -0.20 -0.04 1.90 1.46 1x7kA16 ARG 10 HB3 -0.04 0.24 0.17 -0.04 1.80 2.13 1x7kA16 ARG 10 HG2 -0.06 0.02 0.03 -0.04 1.67 1.63 1x7kA16 ARG 10 HG3 -0.05 0.02 0.09 -0.04 1.67 1.69 1x7kA16 ARG 10 HD2 -0.05 0.01 -0.01 -0.04 3.22 3.13 1x7kA16 ARG 10 HD3 -0.09 -0.04 0.05 -0.04 3.22 3.10 1x7kA16 GLY 11 H -0.02 0.08 -0.19 -0.55 8.43 7.75 1x7kA16 GLY 11 HA2 -0.04 -0.05 0.17 -0.51 4.01 3.58 1x7kA16 GLY 11 HA3 -0.04 0.08 0.26 -0.51 4.01 3.80 1x7kA16 ARG 12 H 0.01 0.07 -1.05 -0.55 8.46 6.93 1x7kA16 ARG 12 HA -0.14 0.15 0.72 -0.75 4.34 4.31 1x7kA16 ARG 12 HB2 0.10 0.29 0.13 -0.04 1.90 2.37 1x7kA16 ARG 12 HB3 0.08 -0.07 0.07 -0.04 1.80 1.84 1x7kA16 ARG 12 HG2 -0.02 0.32 0.02 -0.04 1.67 1.94 1x7kA16 ARG 12 HG3 0.03 -0.08 0.07 -0.04 1.67 1.65 1x7kA16 ARG 12 HD2 -0.04 -0.04 0.11 -0.04 3.22 3.21 1x7kA16 ARG 12 HD3 -0.06 0.01 0.04 -0.04 3.22 3.18 1x7kA16 PHE 13 H -0.00 -0.14 -0.33 -0.55 8.34 7.31 1x7kA16 PHE 13 HA -0.08 0.04 0.32 -0.75 4.62 4.15 1x7kA16 PHE 13 HB2 0.05 -0.07 -0.59 -0.04 3.15 2.50 1x7kA16 PHE 13 HB3 0.04 -0.01 0.07 -0.04 3.06 3.12 1x7kA16 PHE 13 HD2 0.03 -0.06 0.06 -0.04 7.28 7.26 1x7kA16 PHE 13 HE2 0.03 -0.05 0.04 -0.04 7.38 7.36 1x7kA16 PHE 13 HZ 0.03 -0.04 0.03 -0.04 7.32 7.30 1x7kA16 CYS 14 H -0.04 0.12 0.07 -0.55 8.50 8.10 1x7kA16 CYS 14 HA -0.48 0.12 0.69 -0.75 4.58 4.17 1x7kA16 CYS 14 HB2 -0.06 0.02 -0.02 -0.04 2.97 2.88 1x7kA16 CYS 14 HB3 -0.08 0.00 -0.11 -0.04 2.97 2.75 1x7kA16 TYR 15 H -0.15 0.35 0.11 -0.55 8.29 8.06 1x7kA16 TYR 15 HA 0.04 0.19 0.90 -0.75 4.56 4.93 1x7kA16 TYR 15 HB2 0.04 -0.13 0.28 -0.04 3.06 3.21 1x7kA16 TYR 15 HB3 0.02 0.03 0.09 -0.04 2.98 3.08 1x7kA16 TYR 15 HD2 0.01 -0.05 -0.05 -0.04 7.15 7.02 1x7kA16 TYR 15 HE2 -0.03 -0.09 -0.11 -0.04 6.85 6.57 1x7kA16 ARG 16 H 0.08 0.13 -0.06 -0.55 8.46 8.07 1x7kA16 ARG 16 HA 0.09 0.08 0.45 -0.75 4.34 4.20 1x7kA16 ARG 16 HB2 0.06 -0.02 0.11 -0.04 1.90 2.01 1x7kA16 ARG 16 HB3 0.05 0.03 -0.05 -0.04 1.80 1.78 1x7kA16 ARG 16 HG2 0.04 0.04 -0.02 -0.04 1.67 1.69 1x7kA16 ARG 16 HG3 0.05 -0.02 -0.01 -0.04 1.67 1.65 1x7kA16 ARG 16 HD2 0.03 -0.03 -0.06 -0.04 3.22 3.12 1x7kA16 ARG 16 HD3 0.04 0.00 -0.01 -0.04 3.22 3.21 1x7kA16 LYS 17 H 0.09 0.48 0.16 -0.55 8.42 8.59 1x7kA16 LYS 17 HA 0.06 0.07 0.71 -0.75 4.32 4.40 1x7kA16 LYS 17 HB2 0.11 0.12 -0.27 -0.04 1.87 1.79 1x7kA16 LYS 17 HB3 0.16 -0.02 0.11 -0.04 1.79 1.99 1x7kA16 LYS 17 HG2 0.09 -0.01 -0.03 -0.04 1.46 1.47 1x7kA16 LYS 17 HG3 0.09 -0.03 -0.12 -0.04 1.46 1.36 1x7kA16 LYS 17 HD2 0.04 -0.10 -0.02 -0.04 1.69 1.58 1x7kA16 LYS 17 HD3 0.06 0.17 0.11 -0.04 1.68 1.98 1x7kA16 LYS 17 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.96 1x7kA16 LYS 17 HE3 0.04 0.00 -0.02 -0.04 2.99 2.97 1x7kA16 CYS 18 H 0.02 0.19 -0.08 -0.55 8.50 8.08 1x7kA16 CYS 18 HA -0.04 0.16 0.59 -0.75 4.58 4.53 1x7kA16 CYS 18 HB2 -0.05 0.08 -0.27 -0.04 2.97 2.69 1x7kA16 CYS 18 HB3 -0.02 -0.01 0.08 -0.04 2.97 2.97 1x7kA16 ARG 19 H -0.01 0.20 -0.01 -0.55 8.46 8.08 1x7kA16 ARG 19 HA -0.03 0.12 0.30 -0.75 4.34 3.99 1x7kA16 ARG 19 HB2 0.00 -0.09 -0.59 -0.04 1.90 1.19 1x7kA16 ARG 19 HB3 -0.00 0.01 -0.00 -0.04 1.80 1.77 1x7kA16 ARG 19 HG2 -0.01 -0.02 0.14 -0.04 1.67 1.73 1x7kA16 ARG 19 HG3 -0.01 0.06 0.05 -0.04 1.67 1.73 1x7kA16 ARG 19 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1x7kA16 ARG 19 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18