============================================================================= 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 -11.310 -5.497 9.947 -99.200 -91.000 TRP6 3 1.020 -10.833 -7.802 10.402 -99.200 -91.000 PHE 5 1.000 -5.766 -4.743 3.031 -99.200 -91.000 TYR 9 0.840 -7.179 9.283 -7.305 -99.200 -91.000 PHE 13 1.000 -13.914 10.148 -7.879 -99.200 -91.000 TYR 15 0.840 -10.887 4.756 -7.176 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x7kA12 ARG 1 HA 0.15 -0.04 0.12 -0.75 4.34 3.82 1x7kA12 ARG 1 HB2 -0.09 -0.01 0.06 -0.04 1.90 1.82 1x7kA12 ARG 1 HB3 -0.10 -0.02 0.16 -0.04 1.80 1.80 1x7kA12 ARG 1 HG2 -0.59 -0.02 -0.02 -0.04 1.67 1.00 1x7kA12 ARG 1 HG3 -0.55 -0.01 -0.06 -0.04 1.67 1.01 1x7kA12 ARG 1 HD2 -0.18 -0.00 0.00 -0.04 3.22 3.00 1x7kA12 ARG 1 HD3 -0.20 0.01 0.01 -0.04 3.22 2.99 1x7kA12 ARG 2 H 0.14 0.26 0.05 -0.55 8.46 8.36 1x7kA12 ARG 2 HA -0.27 0.06 0.84 -0.75 4.34 4.22 1x7kA12 ARG 2 HB2 0.08 0.01 0.09 -0.04 1.90 2.04 1x7kA12 ARG 2 HB3 -0.16 -0.05 0.00 -0.04 1.80 1.56 1x7kA12 ARG 2 HG2 -0.14 -0.02 -0.05 -0.04 1.67 1.41 1x7kA12 ARG 2 HG3 -0.03 0.06 -0.80 -0.04 1.67 0.85 1x7kA12 ARG 2 HD2 0.01 0.00 -0.08 -0.04 3.22 3.12 1x7kA12 ARG 2 HD3 0.06 -0.01 -0.05 -0.04 3.22 3.19 1x7kA12 TRP 3 H -0.71 0.08 0.04 -0.55 7.97 6.84 1x7kA12 TRP 3 HA -0.11 -0.09 0.39 -0.75 4.62 4.06 1x7kA12 TRP 3 HB2 -0.02 0.26 0.09 -0.04 3.23 3.52 1x7kA12 TRP 3 HB3 -0.05 -0.04 0.07 -0.04 3.23 3.17 1x7kA12 TRP 3 HD1 0.01 0.08 -0.18 -0.04 7.22 7.08 1x7kA12 TRP 3 HE1 0.01 0.02 -0.03 -0.04 10.20 10.15 1x7kA12 TRP 3 HE3 -0.04 -0.01 0.06 -0.04 7.59 7.55 1x7kA12 TRP 3 HZ2 0.01 0.01 0.00 -0.04 7.44 7.42 1x7kA12 TRP 3 HZ3 -0.01 -0.00 0.02 -0.04 7.13 7.09 1x7kA12 TRP 3 HH2 0.00 0.00 0.01 -0.04 7.19 7.16 1x7kA12 CYS 4 H -0.31 0.00 0.01 -0.55 8.50 7.65 1x7kA12 CYS 4 HA -0.40 -0.07 0.36 -0.75 4.58 3.71 1x7kA12 CYS 4 HB2 0.00 -0.08 -0.53 -0.04 2.97 2.32 1x7kA12 CYS 4 HB3 -0.00 0.15 0.09 -0.04 2.97 3.16 1x7kA12 PHE 5 H -0.25 0.16 0.12 -0.55 8.34 7.82 1x7kA12 PHE 5 HA 0.02 0.22 0.80 -0.75 4.62 4.90 1x7kA12 PHE 5 HB2 0.02 0.02 0.10 -0.04 3.15 3.24 1x7kA12 PHE 5 HB3 0.02 0.04 -0.02 -0.04 3.06 3.05 1x7kA12 PHE 5 HD2 -0.00 0.09 -0.19 -0.04 7.28 7.13 1x7kA12 PHE 5 HE2 -0.06 0.05 -0.29 -0.04 7.38 7.04 1x7kA12 PHE 5 HZ -0.09 0.02 -0.10 -0.04 7.32 7.11 1x7kA12 ARG 6 H 0.18 0.26 0.10 -0.55 8.46 8.44 1x7kA12 ARG 6 HA 0.12 0.29 0.72 -0.75 4.34 4.71 1x7kA12 ARG 6 HB2 0.05 -0.08 -0.32 -0.04 1.90 1.50 1x7kA12 ARG 6 HB3 0.07 -0.02 -0.27 -0.04 1.80 1.54 1x7kA12 ARG 6 HG2 0.10 0.02 0.09 -0.04 1.67 1.83 1x7kA12 ARG 6 HG3 0.05 -0.03 -0.10 -0.04 1.67 1.54 1x7kA12 ARG 6 HD2 0.04 -0.05 -0.12 -0.04 3.22 3.05 1x7kA12 ARG 6 HD3 0.07 0.13 -0.07 -0.04 3.22 3.30 1x7kA12 VAL 7 H 0.13 0.35 0.04 -0.55 8.24 8.21 1x7kA12 VAL 7 HA 0.09 0.09 0.65 -0.75 4.13 4.21 1x7kA12 VAL 7 HB 0.27 -0.01 0.19 -0.04 2.12 2.54 1x7kA12 VAL 7 HG13 0.18 0.04 -0.03 -0.04 0.97 1.12 1x7kA12 VAL 7 HG23 0.13 0.00 -0.03 -0.04 0.95 1.00 1x7kA12 CYS 8 H 0.05 0.16 0.20 -0.55 8.50 8.37 1x7kA12 CYS 8 HA -0.10 0.21 0.68 -0.75 4.58 4.62 1x7kA12 CYS 8 HB2 0.03 -0.01 0.07 -0.04 2.97 3.02 1x7kA12 CYS 8 HB3 0.03 -0.09 -0.20 -0.04 2.97 2.67 1x7kA12 TYR 9 H 0.15 0.59 0.08 -0.55 8.29 8.57 1x7kA12 TYR 9 HA 0.05 0.04 0.90 -0.75 4.56 4.79 1x7kA12 TYR 9 HB2 0.14 0.19 0.45 -0.04 3.06 3.80 1x7kA12 TYR 9 HB3 0.16 -0.12 0.20 -0.04 2.98 3.18 1x7kA12 TYR 9 HD2 0.08 0.03 -0.17 -0.04 7.15 7.05 1x7kA12 TYR 9 HE2 0.05 -0.03 -0.03 -0.04 6.85 6.80 1x7kA12 ARG 10 H -0.00 0.22 0.05 -0.55 8.46 8.17 1x7kA12 ARG 10 HA -0.01 0.01 0.33 -0.75 4.34 3.92 1x7kA12 ARG 10 HB2 -0.05 -0.04 -0.17 -0.04 1.90 1.59 1x7kA12 ARG 10 HB3 0.04 0.19 0.13 -0.04 1.80 2.12 1x7kA12 ARG 10 HG2 -0.00 -0.00 0.03 -0.04 1.67 1.65 1x7kA12 ARG 10 HG3 0.00 0.01 0.04 -0.04 1.67 1.68 1x7kA12 ARG 10 HD2 -0.02 -0.00 0.01 -0.04 3.22 3.17 1x7kA12 ARG 10 HD3 -0.02 -0.02 0.05 -0.04 3.22 3.19 1x7kA12 GLY 11 H 0.03 0.08 -0.14 -0.55 8.43 7.85 1x7kA12 GLY 11 HA2 0.02 -0.03 0.21 -0.51 4.01 3.70 1x7kA12 GLY 11 HA3 0.01 0.05 0.32 -0.51 4.01 3.89 1x7kA12 ARG 12 H 0.08 0.07 -1.08 -0.55 8.46 6.98 1x7kA12 ARG 12 HA -0.02 0.00 0.56 -0.75 4.34 4.13 1x7kA12 ARG 12 HB2 0.09 0.28 -0.02 -0.04 1.90 2.22 1x7kA12 ARG 12 HB3 0.01 -0.12 0.02 -0.04 1.80 1.67 1x7kA12 ARG 12 HG2 -0.03 -0.03 0.18 -0.04 1.67 1.75 1x7kA12 ARG 12 HG3 0.01 0.10 -0.45 -0.04 1.67 1.29 1x7kA12 ARG 12 HD2 0.02 0.00 -0.01 -0.04 3.22 3.19 1x7kA12 ARG 12 HD3 -0.03 -0.08 0.02 -0.04 3.22 3.09 1x7kA12 PHE 13 H -0.13 0.12 0.09 -0.55 8.34 7.87 1x7kA12 PHE 13 HA -0.11 0.01 0.42 -0.75 4.62 4.18 1x7kA12 PHE 13 HB2 0.09 0.16 -0.55 -0.04 3.15 2.80 1x7kA12 PHE 13 HB3 -0.15 0.01 0.23 -0.04 3.06 3.11 1x7kA12 PHE 13 HD2 0.08 0.04 -0.01 -0.04 7.28 7.34 1x7kA12 PHE 13 HE2 0.07 0.00 0.00 -0.04 7.38 7.41 1x7kA12 PHE 13 HZ 0.04 -0.00 0.00 -0.04 7.32 7.32 1x7kA12 CYS 14 H -0.12 0.12 0.13 -0.55 8.50 8.07 1x7kA12 CYS 14 HA -0.44 0.46 0.89 -0.75 4.58 4.73 1x7kA12 CYS 14 HB2 -0.08 -0.02 -0.02 -0.04 2.97 2.81 1x7kA12 CYS 14 HB3 -0.07 -0.00 -0.23 -0.04 2.97 2.62 1x7kA12 TYR 15 H -0.21 0.37 -0.03 -0.55 8.29 7.87 1x7kA12 TYR 15 HA 0.03 0.17 0.91 -0.75 4.56 4.92 1x7kA12 TYR 15 HB2 0.01 -0.07 0.25 -0.04 3.06 3.21 1x7kA12 TYR 15 HB3 -0.00 0.04 0.11 -0.04 2.98 3.08 1x7kA12 TYR 15 HD2 -0.02 0.02 -0.06 -0.04 7.15 7.05 1x7kA12 TYR 15 HE2 -0.31 -0.03 -0.11 -0.04 6.85 6.36 1x7kA12 ARG 16 H 0.08 0.12 -0.07 -0.55 8.46 8.04 1x7kA12 ARG 16 HA 0.08 0.06 0.37 -0.75 4.34 4.10 1x7kA12 ARG 16 HB2 0.05 0.00 -0.00 -0.04 1.90 1.91 1x7kA12 ARG 16 HB3 0.04 -0.00 -0.03 -0.04 1.80 1.77 1x7kA12 ARG 16 HG2 0.04 0.07 -0.09 -0.04 1.67 1.66 1x7kA12 ARG 16 HG3 0.04 -0.11 -0.10 -0.04 1.67 1.45 1x7kA12 ARG 16 HD2 0.04 0.01 -0.03 -0.04 3.22 3.20 1x7kA12 ARG 16 HD3 0.02 0.03 -0.05 -0.04 3.22 3.18 1x7kA12 LYS 17 H 0.05 0.22 0.07 -0.55 8.42 8.21 1x7kA12 LYS 17 HA 0.04 0.02 0.48 -0.75 4.32 4.11 1x7kA12 LYS 17 HB2 0.05 -0.07 0.02 -0.04 1.87 1.83 1x7kA12 LYS 17 HB3 0.07 0.24 -0.08 -0.04 1.79 1.98 1x7kA12 LYS 17 HG2 0.11 0.09 -0.05 -0.04 1.46 1.57 1x7kA12 LYS 17 HG3 0.10 0.18 0.27 -0.04 1.46 1.97 1x7kA12 LYS 17 HD2 0.14 -0.03 0.04 -0.04 1.69 1.79 1x7kA12 LYS 17 HD3 0.08 -0.10 0.04 -0.04 1.68 1.66 1x7kA12 LYS 17 HE2 0.06 0.04 -0.02 -0.04 2.99 3.03 1x7kA12 LYS 17 HE3 0.08 -0.00 -0.01 -0.04 2.99 3.02 1x7kA12 CYS 18 H 0.01 0.21 0.09 -0.55 8.50 8.27 1x7kA12 CYS 18 HA -0.04 0.10 0.97 -0.75 4.58 4.86 1x7kA12 CYS 18 HB2 -0.01 -0.01 0.11 -0.04 2.97 3.03 1x7kA12 CYS 18 HB3 -0.01 0.06 0.03 -0.04 2.97 3.00 1x7kA12 ARG 19 H 0.00 0.14 0.06 -0.55 8.46 8.10 1x7kA12 ARG 19 HA 0.01 0.12 0.29 -0.75 4.34 4.01 1x7kA12 ARG 19 HB2 0.02 0.03 -0.71 -0.04 1.90 1.20 1x7kA12 ARG 19 HB3 0.02 0.01 -0.06 -0.04 1.80 1.73 1x7kA12 ARG 19 HG2 0.01 -0.03 0.07 -0.04 1.67 1.68 1x7kA12 ARG 19 HG3 0.01 0.08 0.11 -0.04 1.67 1.83 1x7kA12 ARG 19 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 1x7kA12 ARG 19 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14