============================================================================= 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 -3.834 -11.205 -4.198 -99.200 -91.000 TRP6 3 1.020 -2.906 -9.754 -5.864 -99.200 -91.000 PHE 5 1.000 -3.481 -5.207 -2.638 -99.200 -91.000 TYR 9 0.840 -5.375 11.004 -6.261 -99.200 -91.000 PHE 13 1.000 -15.601 8.976 -8.176 -99.200 -91.000 TYR 15 0.840 -10.571 4.561 -7.289 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x7kA4 ARG 1 HA -0.03 -0.08 0.15 -0.75 4.34 3.63 1x7kA4 ARG 1 HB2 -0.01 0.00 0.08 -0.04 1.90 1.93 1x7kA4 ARG 1 HB3 -0.02 -0.01 0.12 -0.04 1.80 1.85 1x7kA4 ARG 1 HG2 -0.06 -0.02 -0.01 -0.04 1.67 1.54 1x7kA4 ARG 1 HG3 -0.03 0.00 0.02 -0.04 1.67 1.62 1x7kA4 ARG 1 HD2 -0.04 0.01 0.01 -0.04 3.22 3.16 1x7kA4 ARG 1 HD3 -0.02 0.01 0.02 -0.04 3.22 3.18 1x7kA4 ARG 2 H 0.00 0.14 -0.10 -0.55 8.46 7.95 1x7kA4 ARG 2 HA 0.10 0.09 0.69 -0.75 4.34 4.46 1x7kA4 ARG 2 HB2 0.05 -0.05 -0.02 -0.04 1.90 1.84 1x7kA4 ARG 2 HB3 0.10 -0.00 0.08 -0.04 1.80 1.93 1x7kA4 ARG 2 HG2 0.05 0.33 0.12 -0.04 1.67 2.13 1x7kA4 ARG 2 HG3 0.04 -0.02 -0.17 -0.04 1.67 1.48 1x7kA4 ARG 2 HD2 0.04 -0.03 -0.01 -0.04 3.22 3.18 1x7kA4 ARG 2 HD3 0.09 -0.03 0.02 -0.04 3.22 3.25 1x7kA4 TRP 3 H 0.05 0.13 0.02 -0.55 7.97 7.62 1x7kA4 TRP 3 HA -0.13 -0.03 0.36 -0.75 4.62 4.06 1x7kA4 TRP 3 HB2 0.01 0.01 -0.57 -0.04 3.23 2.63 1x7kA4 TRP 3 HB3 0.06 0.02 0.21 -0.04 3.23 3.48 1x7kA4 TRP 3 HD1 0.03 -0.02 -0.02 -0.04 7.22 7.17 1x7kA4 TRP 3 HE1 0.06 0.00 0.00 -0.04 10.20 10.23 1x7kA4 TRP 3 HE3 0.29 0.01 -0.04 -0.04 7.59 7.81 1x7kA4 TRP 3 HZ2 0.07 -0.00 -0.00 -0.04 7.44 7.46 1x7kA4 TRP 3 HZ3 0.07 -0.00 -0.02 -0.04 7.13 7.14 1x7kA4 TRP 3 HH2 0.02 -0.00 -0.01 -0.04 7.19 7.16 1x7kA4 CYS 4 H -0.73 0.10 0.01 -0.55 8.50 7.34 1x7kA4 CYS 4 HA -0.04 0.23 0.81 -0.75 4.58 4.83 1x7kA4 CYS 4 HB2 -0.17 -0.16 0.02 -0.04 2.97 2.62 1x7kA4 CYS 4 HB3 -0.07 0.02 0.07 -0.04 2.97 2.95 1x7kA4 PHE 5 H 0.17 0.24 0.14 -0.55 8.34 8.33 1x7kA4 PHE 5 HA -0.01 0.15 0.97 -0.75 4.62 4.97 1x7kA4 PHE 5 HB2 0.03 0.01 0.16 -0.04 3.15 3.30 1x7kA4 PHE 5 HB3 -0.01 0.04 0.01 -0.04 3.06 3.06 1x7kA4 PHE 5 HD2 -0.02 0.04 -0.04 -0.04 7.28 7.21 1x7kA4 PHE 5 HE2 -0.36 0.03 -0.07 -0.04 7.38 6.93 1x7kA4 PHE 5 HZ -0.97 0.01 -0.03 -0.04 7.32 6.29 1x7kA4 ARG 6 H 0.06 0.17 0.10 -0.55 8.46 8.24 1x7kA4 ARG 6 HA 0.10 0.09 0.51 -0.75 4.34 4.28 1x7kA4 ARG 6 HB2 0.04 0.01 0.16 -0.04 1.90 2.06 1x7kA4 ARG 6 HB3 0.04 -0.02 -0.04 -0.04 1.80 1.74 1x7kA4 ARG 6 HG2 0.03 -0.04 -0.10 -0.04 1.67 1.51 1x7kA4 ARG 6 HG3 0.00 0.05 0.01 -0.04 1.67 1.69 1x7kA4 ARG 6 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 1x7kA4 ARG 6 HD3 0.03 -0.02 -0.07 -0.04 3.22 3.12 1x7kA4 VAL 7 H 0.13 0.26 0.18 -0.55 8.24 8.27 1x7kA4 VAL 7 HA 0.10 0.17 0.91 -0.75 4.13 4.55 1x7kA4 VAL 7 HB 0.35 0.01 0.23 -0.04 2.12 2.66 1x7kA4 VAL 7 HG13 0.23 -0.00 -0.08 -0.04 0.97 1.08 1x7kA4 VAL 7 HG23 0.17 0.07 -0.29 -0.04 0.95 0.86 1x7kA4 CYS 8 H 0.03 0.27 0.06 -0.55 8.50 8.31 1x7kA4 CYS 8 HA -0.15 0.20 0.86 -0.75 4.58 4.74 1x7kA4 CYS 8 HB2 -0.02 0.05 0.09 -0.04 2.97 3.06 1x7kA4 CYS 8 HB3 -0.04 -0.07 -0.06 -0.04 2.97 2.76 1x7kA4 TYR 9 H 0.00 0.38 -0.05 -0.55 8.29 8.07 1x7kA4 TYR 9 HA -0.01 0.15 0.70 -0.75 4.56 4.64 1x7kA4 TYR 9 HB2 0.02 0.08 0.03 -0.04 3.06 3.15 1x7kA4 TYR 9 HB3 0.03 -0.00 0.12 -0.04 2.98 3.09 1x7kA4 TYR 9 HD2 0.05 -0.00 -0.08 -0.04 7.15 7.07 1x7kA4 TYR 9 HE2 0.04 0.01 -0.03 -0.04 6.85 6.83 1x7kA4 ARG 10 H -0.21 0.27 0.12 -0.55 8.46 8.09 1x7kA4 ARG 10 HA -0.10 0.05 0.30 -0.75 4.34 3.84 1x7kA4 ARG 10 HB2 -0.12 0.00 -0.43 -0.04 1.90 1.31 1x7kA4 ARG 10 HB3 -0.05 0.06 0.18 -0.04 1.80 1.95 1x7kA4 ARG 10 HG2 -0.27 -0.02 0.04 -0.04 1.67 1.38 1x7kA4 ARG 10 HG3 -0.13 0.03 0.00 -0.04 1.67 1.54 1x7kA4 ARG 10 HD2 -0.07 0.03 0.03 -0.04 3.22 3.17 1x7kA4 ARG 10 HD3 -0.10 -0.02 0.06 -0.04 3.22 3.12 1x7kA4 GLY 11 H -0.05 0.06 -0.43 -0.55 8.43 7.46 1x7kA4 GLY 11 HA2 -0.05 -0.07 0.16 -0.51 4.01 3.54 1x7kA4 GLY 11 HA3 -0.05 0.07 0.26 -0.51 4.01 3.78 1x7kA4 ARG 12 H 0.02 0.67 -0.67 -0.55 8.46 7.92 1x7kA4 ARG 12 HA -0.09 0.12 0.70 -0.75 4.34 4.31 1x7kA4 ARG 12 HB2 0.19 0.17 0.10 -0.04 1.90 2.33 1x7kA4 ARG 12 HB3 0.15 -0.08 0.08 -0.04 1.80 1.91 1x7kA4 ARG 12 HG2 0.02 0.37 0.01 -0.04 1.67 2.04 1x7kA4 ARG 12 HG3 0.11 -0.11 0.00 -0.04 1.67 1.63 1x7kA4 ARG 12 HD2 0.01 -0.03 0.10 -0.04 3.22 3.26 1x7kA4 ARG 12 HD3 -0.01 0.02 0.02 -0.04 3.22 3.20 1x7kA4 PHE 13 H -0.00 -0.09 -0.31 -0.55 8.34 7.39 1x7kA4 PHE 13 HA -0.04 0.03 0.33 -0.75 4.62 4.18 1x7kA4 PHE 13 HB2 0.04 -0.07 -0.62 -0.04 3.15 2.47 1x7kA4 PHE 13 HB3 0.05 -0.02 0.05 -0.04 3.06 3.11 1x7kA4 PHE 13 HD2 0.07 -0.04 0.07 -0.04 7.28 7.34 1x7kA4 PHE 13 HE2 0.05 -0.05 0.05 -0.04 7.38 7.39 1x7kA4 PHE 13 HZ 0.04 -0.04 0.04 -0.04 7.32 7.31 1x7kA4 CYS 14 H -0.00 0.13 0.10 -0.55 8.50 8.17 1x7kA4 CYS 14 HA -0.30 0.16 0.74 -0.75 4.58 4.43 1x7kA4 CYS 14 HB2 -0.01 0.02 0.11 -0.04 2.97 3.05 1x7kA4 CYS 14 HB3 -0.02 -0.02 -0.04 -0.04 2.97 2.86 1x7kA4 TYR 15 H -0.06 0.31 0.18 -0.55 8.29 8.17 1x7kA4 TYR 15 HA 0.07 0.21 0.88 -0.75 4.56 4.96 1x7kA4 TYR 15 HB2 0.07 -0.08 0.32 -0.04 3.06 3.33 1x7kA4 TYR 15 HB3 0.05 0.02 0.10 -0.04 2.98 3.11 1x7kA4 TYR 15 HD2 0.05 0.02 -0.02 -0.04 7.15 7.16 1x7kA4 TYR 15 HE2 -0.05 -0.06 -0.08 -0.04 6.85 6.62 1x7kA4 ARG 16 H 0.14 0.19 -0.07 -0.55 8.46 8.17 1x7kA4 ARG 16 HA 0.09 -0.04 0.40 -0.75 4.34 4.03 1x7kA4 ARG 16 HB2 0.08 -0.00 0.13 -0.04 1.90 2.06 1x7kA4 ARG 16 HB3 0.06 0.07 0.04 -0.04 1.80 1.92 1x7kA4 ARG 16 HG2 0.05 -0.03 -0.03 -0.04 1.67 1.62 1x7kA4 ARG 16 HG3 0.04 -0.02 -0.03 -0.04 1.67 1.63 1x7kA4 ARG 16 HD2 0.04 0.05 -0.09 -0.04 3.22 3.17 1x7kA4 ARG 16 HD3 0.03 0.00 -0.09 -0.04 3.22 3.12 1x7kA4 LYS 17 H 0.10 0.14 0.08 -0.55 8.42 8.19 1x7kA4 LYS 17 HA 0.10 0.16 0.82 -0.75 4.32 4.64 1x7kA4 LYS 17 HB2 0.17 0.19 0.13 -0.04 1.87 2.32 1x7kA4 LYS 17 HB3 0.16 -0.33 0.31 -0.04 1.79 1.90 1x7kA4 LYS 17 HG2 0.26 -0.05 0.04 -0.04 1.46 1.67 1x7kA4 LYS 17 HG3 0.15 0.06 -0.00 -0.04 1.46 1.63 1x7kA4 LYS 17 HD2 0.10 -0.00 -0.00 -0.04 1.69 1.74 1x7kA4 LYS 17 HD3 0.11 0.04 -0.09 -0.04 1.68 1.70 1x7kA4 LYS 17 HE2 0.10 0.02 -0.01 -0.04 2.99 3.06 1x7kA4 LYS 17 HE3 0.17 -0.04 0.02 -0.04 2.99 3.11 1x7kA4 CYS 18 H 0.06 0.33 0.07 -0.55 8.50 8.41 1x7kA4 CYS 18 HA 0.05 0.14 0.41 -0.75 4.58 4.43 1x7kA4 CYS 18 HB2 0.02 0.01 -0.79 -0.04 2.97 2.18 1x7kA4 CYS 18 HB3 0.02 -0.03 -0.21 -0.04 2.97 2.71 1x7kA4 ARG 19 H 0.03 0.18 0.05 -0.55 8.46 8.17 1x7kA4 ARG 19 HA 0.02 0.12 0.29 -0.75 4.34 4.01 1x7kA4 ARG 19 HB2 0.03 -0.03 -0.61 -0.04 1.90 1.25 1x7kA4 ARG 19 HB3 0.02 0.00 0.01 -0.04 1.80 1.79 1x7kA4 ARG 19 HG2 0.02 -0.04 0.04 -0.04 1.67 1.65 1x7kA4 ARG 19 HG3 0.02 -0.00 0.15 -0.04 1.67 1.80 1x7kA4 ARG 19 HD2 0.03 0.00 0.08 -0.04 3.22 3.28 1x7kA4 ARG 19 HD3 0.03 -0.02 -0.06 -0.04 3.22 3.14