============================================================================= 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 -9.127 -11.137 4.354 -99.200 -91.000 TRP6 3 1.020 -10.660 -11.396 2.530 -99.200 -91.000 PHE 5 1.000 -3.375 -4.443 0.739 -99.200 -91.000 TYR 9 0.840 -5.948 10.079 -8.015 -99.200 -91.000 PHE 13 1.000 -16.980 8.635 -6.011 -99.200 -91.000 TYR 15 0.840 -8.954 3.882 -6.314 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x7kA13 ARG 1 HA 0.01 -0.09 0.21 -0.75 4.34 3.72 1x7kA13 ARG 1 HB2 0.05 -0.02 0.07 -0.04 1.90 1.96 1x7kA13 ARG 1 HB3 0.07 0.01 -0.08 -0.04 1.80 1.76 1x7kA13 ARG 1 HG2 0.05 0.00 0.00 -0.04 1.67 1.68 1x7kA13 ARG 1 HG3 0.02 -0.01 0.04 -0.04 1.67 1.68 1x7kA13 ARG 1 HD2 0.03 -0.00 0.03 -0.04 3.22 3.23 1x7kA13 ARG 1 HD3 0.03 -0.00 0.01 -0.04 3.22 3.23 1x7kA13 ARG 2 H -0.03 0.11 0.10 -0.55 8.46 8.09 1x7kA13 ARG 2 HA 0.04 0.19 0.86 -0.75 4.34 4.67 1x7kA13 ARG 2 HB2 0.03 -0.01 0.11 -0.04 1.90 1.99 1x7kA13 ARG 2 HB3 0.08 -0.06 -0.03 -0.04 1.80 1.75 1x7kA13 ARG 2 HG2 0.49 0.03 0.00 -0.04 1.67 2.16 1x7kA13 ARG 2 HG3 0.17 0.05 -0.13 -0.04 1.67 1.72 1x7kA13 ARG 2 HD2 0.33 -0.05 -0.03 -0.04 3.22 3.42 1x7kA13 ARG 2 HD3 0.16 0.01 -0.03 -0.04 3.22 3.32 1x7kA13 TRP 3 H -0.15 0.25 -0.01 -0.55 7.97 7.52 1x7kA13 TRP 3 HA -0.07 0.08 0.71 -0.75 4.62 4.59 1x7kA13 TRP 3 HB2 -0.11 -0.01 -0.29 -0.04 3.23 2.78 1x7kA13 TRP 3 HB3 -0.13 0.02 0.19 -0.04 3.23 3.27 1x7kA13 TRP 3 HD1 -0.04 -0.00 -0.10 -0.04 7.22 7.03 1x7kA13 TRP 3 HE1 -0.02 -0.02 -0.01 -0.04 10.20 10.11 1x7kA13 TRP 3 HE3 -0.05 0.03 -0.29 -0.04 7.59 7.24 1x7kA13 TRP 3 HZ2 -0.01 -0.01 -0.01 -0.04 7.44 7.37 1x7kA13 TRP 3 HZ3 -0.01 -0.02 -0.07 -0.04 7.13 6.98 1x7kA13 TRP 3 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.11 1x7kA13 CYS 4 H 0.13 0.07 -0.03 -0.55 8.50 8.12 1x7kA13 CYS 4 HA 0.18 -0.01 0.35 -0.75 4.58 4.35 1x7kA13 CYS 4 HB2 0.26 0.21 -0.53 -0.04 2.97 2.86 1x7kA13 CYS 4 HB3 0.09 -0.04 -0.06 -0.04 2.97 2.92 1x7kA13 PHE 5 H 0.23 0.24 0.12 -0.55 8.34 8.38 1x7kA13 PHE 5 HA 0.04 0.21 0.93 -0.75 4.62 5.04 1x7kA13 PHE 5 HB2 0.03 0.03 0.15 -0.04 3.15 3.32 1x7kA13 PHE 5 HB3 0.01 0.04 -0.04 -0.04 3.06 3.04 1x7kA13 PHE 5 HD2 0.03 -0.03 -0.07 -0.04 7.28 7.18 1x7kA13 PHE 5 HE2 0.02 -0.02 -0.04 -0.04 7.38 7.31 1x7kA13 PHE 5 HZ 0.03 0.05 -0.02 -0.04 7.32 7.34 1x7kA13 ARG 6 H 0.04 0.21 0.12 -0.55 8.46 8.28 1x7kA13 ARG 6 HA -0.03 0.02 0.63 -0.75 4.34 4.20 1x7kA13 ARG 6 HB2 -0.02 0.05 0.08 -0.04 1.90 1.97 1x7kA13 ARG 6 HB3 -0.02 0.02 0.03 -0.04 1.80 1.79 1x7kA13 ARG 6 HG2 -0.04 -0.02 -0.09 -0.04 1.67 1.47 1x7kA13 ARG 6 HG3 -0.04 -0.06 0.02 -0.04 1.67 1.55 1x7kA13 ARG 6 HD2 -0.02 -0.00 -0.03 -0.04 3.22 3.13 1x7kA13 ARG 6 HD3 -0.03 0.05 -0.02 -0.04 3.22 3.17 1x7kA13 VAL 7 H -0.28 0.15 0.04 -0.55 8.24 7.59 1x7kA13 VAL 7 HA -0.13 0.17 0.84 -0.75 4.13 4.26 1x7kA13 VAL 7 HB -0.71 0.05 0.02 -0.04 2.12 1.44 1x7kA13 VAL 7 HG13 0.01 0.00 -0.11 -0.04 0.97 0.83 1x7kA13 VAL 7 HG23 -0.01 0.03 -0.41 -0.04 0.95 0.52 1x7kA13 CYS 8 H -0.08 0.25 0.13 -0.55 8.50 8.24 1x7kA13 CYS 8 HA 0.04 0.24 0.81 -0.75 4.58 4.93 1x7kA13 CYS 8 HB2 0.01 0.01 0.07 -0.04 2.97 3.02 1x7kA13 CYS 8 HB3 0.06 -0.09 -0.10 -0.04 2.97 2.79 1x7kA13 TYR 9 H 0.48 0.34 -0.03 -0.55 8.29 8.54 1x7kA13 TYR 9 HA 0.15 0.12 0.54 -0.75 4.56 4.62 1x7kA13 TYR 9 HB2 0.26 0.07 0.10 -0.04 3.06 3.45 1x7kA13 TYR 9 HB3 0.14 0.02 0.19 -0.04 2.98 3.29 1x7kA13 TYR 9 HD2 0.04 0.01 -0.11 -0.04 7.15 7.05 1x7kA13 TYR 9 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 1x7kA13 ARG 10 H 0.03 0.36 0.14 -0.55 8.46 8.45 1x7kA13 ARG 10 HA 0.05 0.03 0.29 -0.75 4.34 3.97 1x7kA13 ARG 10 HB2 0.19 -0.06 -0.33 -0.04 1.90 1.65 1x7kA13 ARG 10 HB3 0.18 0.19 0.21 -0.04 1.80 2.34 1x7kA13 ARG 10 HG2 0.09 0.01 0.01 -0.04 1.67 1.74 1x7kA13 ARG 10 HG3 0.06 0.02 0.04 -0.04 1.67 1.76 1x7kA13 ARG 10 HD2 0.03 -0.00 0.01 -0.04 3.22 3.22 1x7kA13 ARG 10 HD3 0.03 -0.03 0.03 -0.04 3.22 3.21 1x7kA13 GLY 11 H 0.06 0.08 -0.21 -0.55 8.43 7.81 1x7kA13 GLY 11 HA2 0.03 -0.07 0.18 -0.51 4.01 3.64 1x7kA13 GLY 11 HA3 0.02 0.08 0.27 -0.51 4.01 3.87 1x7kA13 ARG 12 H 0.14 -0.15 -0.61 -0.55 8.46 7.29 1x7kA13 ARG 12 HA 0.01 0.21 0.89 -0.75 4.34 4.70 1x7kA13 ARG 12 HB2 0.19 0.28 0.03 -0.04 1.90 2.36 1x7kA13 ARG 12 HB3 0.15 -0.07 0.02 -0.04 1.80 1.87 1x7kA13 ARG 12 HG2 0.07 0.27 -0.23 -0.04 1.67 1.74 1x7kA13 ARG 12 HG3 0.11 -0.05 0.02 -0.04 1.67 1.71 1x7kA13 ARG 12 HD2 0.07 -0.06 0.07 -0.04 3.22 3.26 1x7kA13 ARG 12 HD3 0.03 0.02 0.09 -0.04 3.22 3.32 1x7kA13 PHE 13 H 0.19 -0.21 -0.14 -0.55 8.34 7.63 1x7kA13 PHE 13 HA 0.08 0.03 0.35 -0.75 4.62 4.32 1x7kA13 PHE 13 HB2 0.08 0.02 -0.67 -0.04 3.15 2.53 1x7kA13 PHE 13 HB3 0.13 -0.02 0.05 -0.04 3.06 3.18 1x7kA13 PHE 13 HD2 0.05 0.02 0.06 -0.04 7.28 7.38 1x7kA13 PHE 13 HE2 0.02 -0.03 0.04 -0.04 7.38 7.37 1x7kA13 PHE 13 HZ 0.02 -0.03 0.03 -0.04 7.32 7.29 1x7kA13 CYS 14 H 0.17 0.12 0.10 -0.55 8.50 8.34 1x7kA13 CYS 14 HA -0.01 0.19 0.69 -0.75 4.58 4.70 1x7kA13 CYS 14 HB2 0.06 0.02 0.07 -0.04 2.97 3.08 1x7kA13 CYS 14 HB3 -0.05 -0.03 -0.05 -0.04 2.97 2.80 1x7kA13 TYR 15 H -0.72 0.54 0.27 -0.55 8.29 7.83 1x7kA13 TYR 15 HA 0.07 0.13 0.86 -0.75 4.56 4.87 1x7kA13 TYR 15 HB2 0.05 0.05 0.17 -0.04 3.06 3.28 1x7kA13 TYR 15 HB3 0.05 0.05 -0.06 -0.04 2.98 2.98 1x7kA13 TYR 15 HD2 0.10 0.18 0.08 -0.04 7.15 7.47 1x7kA13 TYR 15 HE2 0.14 -0.13 -0.04 -0.04 6.85 6.78 1x7kA13 ARG 16 H 0.05 0.09 0.01 -0.55 8.46 8.06 1x7kA13 ARG 16 HA 0.01 0.04 0.41 -0.75 4.34 4.04 1x7kA13 ARG 16 HB2 0.06 0.01 0.06 -0.04 1.90 1.99 1x7kA13 ARG 16 HB3 0.06 0.00 -0.02 -0.04 1.80 1.80 1x7kA13 ARG 16 HG2 0.01 0.02 -0.06 -0.04 1.67 1.60 1x7kA13 ARG 16 HG3 0.00 -0.09 0.04 -0.04 1.67 1.58 1x7kA13 ARG 16 HD2 0.02 0.03 -0.02 -0.04 3.22 3.21 1x7kA13 ARG 16 HD3 -0.00 0.03 -0.03 -0.04 3.22 3.17 1x7kA13 LYS 17 H 0.10 0.15 0.13 -0.55 8.42 8.26 1x7kA13 LYS 17 HA 0.11 0.07 0.62 -0.75 4.32 4.36 1x7kA13 LYS 17 HB2 0.15 0.08 -0.17 -0.04 1.87 1.89 1x7kA13 LYS 17 HB3 0.12 -0.07 0.12 -0.04 1.79 1.92 1x7kA13 LYS 17 HG2 0.10 -0.09 0.04 -0.04 1.46 1.47 1x7kA13 LYS 17 HG3 0.13 0.13 0.22 -0.04 1.46 1.90 1x7kA13 LYS 17 HD2 0.33 0.14 0.03 -0.04 1.69 2.15 1x7kA13 LYS 17 HD3 0.24 -0.07 -0.00 -0.04 1.68 1.82 1x7kA13 LYS 17 HE2 0.08 -0.01 0.02 -0.04 2.99 3.04 1x7kA13 LYS 17 HE3 0.10 -0.03 0.01 -0.04 2.99 3.03 1x7kA13 CYS 18 H 0.09 0.25 0.04 -0.55 8.50 8.34 1x7kA13 CYS 18 HA 0.10 0.04 0.48 -0.75 4.58 4.44 1x7kA13 CYS 18 HB2 0.13 -0.01 0.06 -0.04 2.97 3.11 1x7kA13 CYS 18 HB3 0.18 0.15 0.18 -0.04 2.97 3.44 1x7kA13 ARG 19 H 0.05 0.15 0.05 -0.55 8.46 8.16 1x7kA13 ARG 19 HA 0.05 0.24 0.66 -0.75 4.34 4.54 1x7kA13 ARG 19 HB2 0.03 -0.02 -0.01 -0.04 1.90 1.86 1x7kA13 ARG 19 HB3 0.03 0.04 0.06 -0.04 1.80 1.88 1x7kA13 ARG 19 HG2 0.06 0.25 -0.17 -0.04 1.67 1.76 1x7kA13 ARG 19 HG3 0.04 -0.02 -0.16 -0.04 1.67 1.49 1x7kA13 ARG 19 HD2 0.03 -0.01 0.02 -0.04 3.22 3.22 1x7kA13 ARG 19 HD3 0.04 0.03 0.02 -0.04 3.22 3.27