============================================================================= 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 -3.842 -9.851 4.886 -99.200 -91.000 TRP6 3 1.020 -1.721 -8.740 4.773 -99.200 -91.000 PHE 5 1.000 -3.940 -5.752 -3.018 -99.200 -91.000 TYR 9 0.840 -6.884 11.724 -6.646 -99.200 -91.000 PHE 13 1.000 -14.667 9.265 -8.400 -99.200 -91.000 TYR 15 0.840 -10.852 4.598 -7.305 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x7kA11 ARG 1 HA -0.72 -0.13 0.18 -0.75 4.34 2.92 1x7kA11 ARG 1 HB2 -0.07 -0.01 0.05 -0.04 1.90 1.82 1x7kA11 ARG 1 HB3 -0.21 0.01 0.06 -0.04 1.80 1.62 1x7kA11 ARG 1 HG2 -0.16 0.00 -0.07 -0.04 1.67 1.40 1x7kA11 ARG 1 HG3 -0.34 -0.05 -0.07 -0.04 1.67 1.17 1x7kA11 ARG 1 HD2 -0.05 -0.01 -0.01 -0.04 3.22 3.12 1x7kA11 ARG 1 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.16 1x7kA11 ARG 2 H -1.80 0.04 0.02 -0.55 8.46 6.17 1x7kA11 ARG 2 HA -0.56 -0.07 0.34 -0.75 4.34 3.30 1x7kA11 ARG 2 HB2 -0.38 -0.07 -0.49 -0.04 1.90 0.92 1x7kA11 ARG 2 HB3 -0.44 0.12 0.32 -0.04 1.80 1.76 1x7kA11 ARG 2 HG2 -0.57 -0.06 -0.03 -0.04 1.67 0.98 1x7kA11 ARG 2 HG3 0.13 -0.03 0.01 -0.04 1.67 1.75 1x7kA11 ARG 2 HD2 0.18 -0.02 -0.02 -0.04 3.22 3.32 1x7kA11 ARG 2 HD3 -0.08 0.05 -0.04 -0.04 3.22 3.10 1x7kA11 TRP 3 H -0.06 0.10 -0.06 -0.55 7.97 7.41 1x7kA11 TRP 3 HA -0.12 0.24 0.88 -0.75 4.62 4.86 1x7kA11 TRP 3 HB2 -0.04 -0.00 0.20 -0.04 3.23 3.35 1x7kA11 TRP 3 HB3 -0.05 0.01 0.08 -0.04 3.23 3.24 1x7kA11 TRP 3 HD1 -0.03 0.00 -0.12 -0.04 7.22 7.04 1x7kA11 TRP 3 HE1 -0.01 0.09 -0.11 -0.04 10.20 10.12 1x7kA11 TRP 3 HE3 0.02 0.04 0.02 -0.04 7.59 7.63 1x7kA11 TRP 3 HZ2 0.01 0.10 -0.01 -0.04 7.44 7.49 1x7kA11 TRP 3 HZ3 0.05 0.01 0.02 -0.04 7.13 7.17 1x7kA11 TRP 3 HH2 0.03 0.01 0.02 -0.04 7.19 7.20 1x7kA11 CYS 4 H -0.29 0.17 -0.09 -0.55 8.50 7.74 1x7kA11 CYS 4 HA -0.24 -0.01 0.62 -0.75 4.58 4.19 1x7kA11 CYS 4 HB2 0.03 0.20 0.11 -0.04 2.97 3.28 1x7kA11 CYS 4 HB3 -0.01 0.01 0.08 -0.04 2.97 3.01 1x7kA11 PHE 5 H -0.32 0.07 0.19 -0.55 8.34 7.73 1x7kA11 PHE 5 HA 0.08 0.07 0.46 -0.75 4.62 4.47 1x7kA11 PHE 5 HB2 0.04 0.03 0.07 -0.04 3.15 3.24 1x7kA11 PHE 5 HB3 0.04 -0.04 0.09 -0.04 3.06 3.11 1x7kA11 PHE 5 HD2 0.03 0.04 -0.02 -0.04 7.28 7.29 1x7kA11 PHE 5 HE2 -0.04 -0.00 -0.02 -0.04 7.38 7.27 1x7kA11 PHE 5 HZ -0.09 0.02 -0.02 -0.04 7.32 7.20 1x7kA11 ARG 6 H 0.25 0.16 0.12 -0.55 8.46 8.43 1x7kA11 ARG 6 HA 0.16 0.12 0.57 -0.75 4.34 4.43 1x7kA11 ARG 6 HB2 0.13 0.16 -0.45 -0.04 1.90 1.70 1x7kA11 ARG 6 HB3 0.12 -0.04 0.01 -0.04 1.80 1.84 1x7kA11 ARG 6 HG2 0.08 -0.03 -0.09 -0.04 1.67 1.59 1x7kA11 ARG 6 HG3 0.10 -0.08 -0.05 -0.04 1.67 1.60 1x7kA11 ARG 6 HD2 0.07 -0.14 0.02 -0.04 3.22 3.14 1x7kA11 ARG 6 HD3 0.09 0.27 -0.03 -0.04 3.22 3.50 1x7kA11 VAL 7 H 0.19 0.26 0.07 -0.55 8.24 8.22 1x7kA11 VAL 7 HA 0.14 0.18 0.92 -0.75 4.13 4.62 1x7kA11 VAL 7 HB 0.26 0.01 0.12 -0.04 2.12 2.46 1x7kA11 VAL 7 HG13 0.14 0.00 -0.08 -0.04 0.97 0.99 1x7kA11 VAL 7 HG23 0.08 0.08 -0.28 -0.04 0.95 0.78 1x7kA11 CYS 8 H 0.15 0.25 0.11 -0.55 8.50 8.46 1x7kA11 CYS 8 HA 0.16 0.20 0.92 -0.75 4.58 5.11 1x7kA11 CYS 8 HB2 0.08 0.05 0.07 -0.04 2.97 3.12 1x7kA11 CYS 8 HB3 0.07 -0.10 -0.07 -0.04 2.97 2.83 1x7kA11 TYR 9 H 0.34 0.65 0.05 -0.55 8.29 8.77 1x7kA11 TYR 9 HA 0.11 0.11 0.57 -0.75 4.56 4.59 1x7kA11 TYR 9 HB2 0.28 0.09 0.09 -0.04 3.06 3.48 1x7kA11 TYR 9 HB3 0.21 -0.05 0.11 -0.04 2.98 3.21 1x7kA11 TYR 9 HD2 0.12 -0.01 -0.05 -0.04 7.15 7.17 1x7kA11 TYR 9 HE2 0.06 0.01 -0.03 -0.04 6.85 6.84 1x7kA11 ARG 10 H -0.09 0.33 0.16 -0.55 8.46 8.30 1x7kA11 ARG 10 HA -0.06 0.04 0.30 -0.75 4.34 3.85 1x7kA11 ARG 10 HB2 -0.28 -0.01 -0.02 -0.04 1.90 1.55 1x7kA11 ARG 10 HB3 -0.18 0.12 -0.14 -0.04 1.80 1.56 1x7kA11 ARG 10 HG2 -0.08 0.01 0.02 -0.04 1.67 1.57 1x7kA11 ARG 10 HG3 -0.05 0.04 0.05 -0.04 1.67 1.67 1x7kA11 ARG 10 HD2 -0.06 -0.02 0.01 -0.04 3.22 3.12 1x7kA11 ARG 10 HD3 -0.09 -0.01 0.03 -0.04 3.22 3.11 1x7kA11 GLY 11 H 0.02 0.06 -0.33 -0.55 8.43 7.63 1x7kA11 GLY 11 HA2 0.01 -0.07 0.18 -0.51 4.01 3.62 1x7kA11 GLY 11 HA3 -0.01 0.06 0.28 -0.51 4.01 3.83 1x7kA11 ARG 12 H 0.09 0.19 -0.57 -0.55 8.46 7.62 1x7kA11 ARG 12 HA -0.07 0.16 0.87 -0.75 4.34 4.55 1x7kA11 ARG 12 HB2 0.25 0.22 0.05 -0.04 1.90 2.38 1x7kA11 ARG 12 HB3 0.14 -0.10 0.13 -0.04 1.80 1.92 1x7kA11 ARG 12 HG2 0.03 -0.11 0.02 -0.04 1.67 1.56 1x7kA11 ARG 12 HG3 0.01 0.20 -0.44 -0.04 1.67 1.40 1x7kA11 ARG 12 HD2 -0.02 0.08 0.08 -0.04 3.22 3.32 1x7kA11 ARG 12 HD3 0.06 -0.08 -0.06 -0.04 3.22 3.10 1x7kA11 PHE 13 H 0.10 -0.11 -0.15 -0.55 8.34 7.62 1x7kA11 PHE 13 HA -0.14 0.06 0.38 -0.75 4.62 4.17 1x7kA11 PHE 13 HB2 0.11 -0.02 -0.62 -0.04 3.15 2.59 1x7kA11 PHE 13 HB3 0.01 -0.05 0.07 -0.04 3.06 3.05 1x7kA11 PHE 13 HD2 -0.09 -0.03 0.06 -0.04 7.28 7.17 1x7kA11 PHE 13 HE2 -0.01 -0.03 0.04 -0.04 7.38 7.34 1x7kA11 PHE 13 HZ 0.01 -0.03 0.03 -0.04 7.32 7.28 1x7kA11 CYS 14 H -0.09 0.17 0.14 -0.55 8.50 8.18 1x7kA11 CYS 14 HA -0.04 0.25 1.05 -0.75 4.58 5.09 1x7kA11 CYS 14 HB2 -0.05 0.01 0.12 -0.04 2.97 3.01 1x7kA11 CYS 14 HB3 -0.00 0.02 0.01 -0.04 2.97 2.96 1x7kA11 TYR 15 H 0.17 0.58 0.26 -0.55 8.29 8.74 1x7kA11 TYR 15 HA 0.06 0.18 0.92 -0.75 4.56 4.97 1x7kA11 TYR 15 HB2 0.05 -0.09 0.22 -0.04 3.06 3.20 1x7kA11 TYR 15 HB3 0.03 0.05 0.09 -0.04 2.98 3.11 1x7kA11 TYR 15 HD2 0.03 0.05 -0.04 -0.04 7.15 7.14 1x7kA11 TYR 15 HE2 -0.09 -0.02 -0.06 -0.04 6.85 6.64 1x7kA11 ARG 16 H 0.06 0.12 -0.03 -0.55 8.46 8.06 1x7kA11 ARG 16 HA 0.09 0.04 0.40 -0.75 4.34 4.12 1x7kA11 ARG 16 HB2 0.05 0.02 0.02 -0.04 1.90 1.94 1x7kA11 ARG 16 HB3 0.05 -0.01 0.08 -0.04 1.80 1.88 1x7kA11 ARG 16 HG2 0.04 0.01 0.04 -0.04 1.67 1.72 1x7kA11 ARG 16 HG3 0.07 -0.03 0.07 -0.04 1.67 1.73 1x7kA11 ARG 16 HD2 0.04 -0.00 -0.10 -0.04 3.22 3.11 1x7kA11 ARG 16 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 1x7kA11 LYS 17 H 0.08 0.22 0.06 -0.55 8.42 8.22 1x7kA11 LYS 17 HA 0.06 0.05 0.50 -0.75 4.32 4.18 1x7kA11 LYS 17 HB2 0.15 0.10 -0.41 -0.04 1.87 1.66 1x7kA11 LYS 17 HB3 0.13 -0.17 0.13 -0.04 1.79 1.85 1x7kA11 LYS 17 HG2 0.07 -0.03 0.10 -0.04 1.46 1.56 1x7kA11 LYS 17 HG3 0.11 0.10 -0.04 -0.04 1.46 1.59 1x7kA11 LYS 17 HD2 0.21 -0.09 -0.02 -0.04 1.69 1.75 1x7kA11 LYS 17 HD3 0.09 -0.02 -0.03 -0.04 1.68 1.68 1x7kA11 LYS 17 HE2 0.07 0.03 -0.03 -0.04 2.99 3.02 1x7kA11 LYS 17 HE3 0.10 -0.01 -0.05 -0.04 2.99 2.99 1x7kA11 CYS 18 H 0.02 0.22 0.07 -0.55 8.50 8.26 1x7kA11 CYS 18 HA -0.05 0.08 0.96 -0.75 4.58 4.83 1x7kA11 CYS 18 HB2 0.02 0.03 -0.13 -0.04 2.97 2.84 1x7kA11 CYS 18 HB3 0.01 -0.02 0.11 -0.04 2.97 3.03 1x7kA11 ARG 19 H -0.07 0.21 0.06 -0.55 8.46 8.11 1x7kA11 ARG 19 HA -0.01 0.21 0.58 -0.75 4.34 4.36 1x7kA11 ARG 19 HB2 -0.03 -0.03 -0.08 -0.04 1.90 1.72 1x7kA11 ARG 19 HB3 -0.02 0.04 0.04 -0.04 1.80 1.82 1x7kA11 ARG 19 HG2 -0.00 0.16 -0.54 -0.04 1.67 1.25 1x7kA11 ARG 19 HG3 0.00 -0.02 -0.12 -0.04 1.67 1.49 1x7kA11 ARG 19 HD2 -0.00 -0.02 0.06 -0.04 3.22 3.21 1x7kA11 ARG 19 HD3 0.00 0.07 0.09 -0.04 3.22 3.35