============================================================================= 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 -6.003 -6.702 5.908 -99.200 -91.000 TRP6 3 1.020 -5.940 -4.376 5.334 -99.200 -91.000 PHE 5 1.000 -5.194 -5.878 -1.710 -99.200 -91.000 TYR 9 0.840 -7.401 10.687 -7.624 -99.200 -91.000 PHE 13 1.000 -13.619 12.190 -5.180 -99.200 -91.000 TYR 15 0.840 -10.255 4.997 -6.997 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x7kA10 ARG 1 HA 0.05 -0.07 0.19 -0.75 4.34 3.76 1x7kA10 ARG 1 HB2 0.06 -0.03 0.06 -0.04 1.90 1.95 1x7kA10 ARG 1 HB3 0.11 -0.00 0.12 -0.04 1.80 1.99 1x7kA10 ARG 1 HG2 0.09 0.03 -0.00 -0.04 1.67 1.74 1x7kA10 ARG 1 HG3 0.06 -0.03 0.02 -0.04 1.67 1.68 1x7kA10 ARG 1 HD2 0.13 -0.01 -0.00 -0.04 3.22 3.29 1x7kA10 ARG 1 HD3 0.19 0.03 -0.03 -0.04 3.22 3.37 1x7kA10 ARG 2 H 0.03 0.04 0.08 -0.55 8.46 8.06 1x7kA10 ARG 2 HA 0.04 0.02 0.36 -0.75 4.34 4.01 1x7kA10 ARG 2 HB2 -0.01 -0.01 0.12 -0.04 1.90 1.96 1x7kA10 ARG 2 HB3 -0.04 -0.05 -0.03 -0.04 1.80 1.63 1x7kA10 ARG 2 HG2 -0.02 -0.03 0.03 -0.04 1.67 1.61 1x7kA10 ARG 2 HG3 0.00 0.05 0.04 -0.04 1.67 1.73 1x7kA10 ARG 2 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 1x7kA10 ARG 2 HD3 0.01 0.02 0.08 -0.04 3.22 3.29 1x7kA10 TRP 3 H 0.04 0.10 0.04 -0.55 7.97 7.60 1x7kA10 TRP 3 HA -0.07 0.13 0.72 -0.75 4.62 4.64 1x7kA10 TRP 3 HB2 -0.02 0.15 -0.22 -0.04 3.23 3.10 1x7kA10 TRP 3 HB3 -0.03 -0.06 0.14 -0.04 3.23 3.24 1x7kA10 TRP 3 HD1 0.00 0.09 -0.06 -0.04 7.22 7.21 1x7kA10 TRP 3 HE1 0.01 -0.04 -0.02 -0.04 10.20 10.12 1x7kA10 TRP 3 HE3 0.12 -0.07 -0.36 -0.04 7.59 7.24 1x7kA10 TRP 3 HZ2 0.03 -0.03 -0.03 -0.04 7.44 7.37 1x7kA10 TRP 3 HZ3 0.13 -0.08 -0.06 -0.04 7.13 7.08 1x7kA10 TRP 3 HH2 0.05 -0.04 -0.04 -0.04 7.19 7.12 1x7kA10 CYS 4 H -0.30 0.11 -0.01 -0.55 8.50 7.76 1x7kA10 CYS 4 HA -0.27 -0.05 0.38 -0.75 4.58 3.89 1x7kA10 CYS 4 HB2 -0.29 -0.01 0.14 -0.04 2.97 2.77 1x7kA10 CYS 4 HB3 -0.13 0.07 0.01 -0.04 2.97 2.87 1x7kA10 PHE 5 H -0.33 0.05 0.23 -0.55 8.34 7.74 1x7kA10 PHE 5 HA 0.39 0.10 0.40 -0.75 4.62 4.76 1x7kA10 PHE 5 HB2 0.12 0.01 0.10 -0.04 3.15 3.34 1x7kA10 PHE 5 HB3 0.15 -0.08 0.15 -0.04 3.06 3.23 1x7kA10 PHE 5 HD2 0.19 0.02 0.06 -0.04 7.28 7.51 1x7kA10 PHE 5 HE2 0.08 -0.01 0.04 -0.04 7.38 7.45 1x7kA10 PHE 5 HZ 0.07 -0.02 0.03 -0.04 7.32 7.36 1x7kA10 ARG 6 H 0.35 0.17 0.07 -0.55 8.46 8.49 1x7kA10 ARG 6 HA 0.14 0.03 0.50 -0.75 4.34 4.26 1x7kA10 ARG 6 HB2 0.10 -0.05 -0.06 -0.04 1.90 1.85 1x7kA10 ARG 6 HB3 0.11 0.21 -0.21 -0.04 1.80 1.87 1x7kA10 ARG 6 HG2 0.42 0.09 -0.14 -0.04 1.67 1.99 1x7kA10 ARG 6 HG3 0.25 -0.03 0.20 -0.04 1.67 2.04 1x7kA10 ARG 6 HD2 0.12 -0.03 -0.07 -0.04 3.22 3.21 1x7kA10 ARG 6 HD3 0.24 0.03 -0.04 -0.04 3.22 3.41 1x7kA10 VAL 7 H 0.13 0.16 0.01 -0.55 8.24 7.99 1x7kA10 VAL 7 HA 0.13 0.18 0.92 -0.75 4.13 4.61 1x7kA10 VAL 7 HB 0.38 -0.02 0.14 -0.04 2.12 2.58 1x7kA10 VAL 7 HG13 0.23 0.03 -0.02 -0.04 0.97 1.18 1x7kA10 VAL 7 HG23 0.16 0.03 -0.24 -0.04 0.95 0.85 1x7kA10 CYS 8 H 0.08 0.17 0.12 -0.55 8.50 8.33 1x7kA10 CYS 8 HA -0.16 0.39 0.92 -0.75 4.58 4.97 1x7kA10 CYS 8 HB2 -0.00 -0.03 -0.14 -0.04 2.97 2.75 1x7kA10 CYS 8 HB3 -0.03 -0.10 -0.29 -0.04 2.97 2.50 1x7kA10 TYR 9 H 0.07 0.75 0.17 -0.55 8.29 8.73 1x7kA10 TYR 9 HA 0.11 0.03 0.85 -0.75 4.56 4.79 1x7kA10 TYR 9 HB2 0.27 0.06 0.27 -0.04 3.06 3.62 1x7kA10 TYR 9 HB3 0.33 -0.01 0.24 -0.04 2.98 3.50 1x7kA10 TYR 9 HD2 0.32 0.01 -0.05 -0.04 7.15 7.39 1x7kA10 TYR 9 HE2 0.12 -0.01 -0.01 -0.04 6.85 6.90 1x7kA10 ARG 10 H -0.15 0.20 0.14 -0.55 8.46 8.09 1x7kA10 ARG 10 HA -0.11 0.01 0.34 -0.75 4.34 3.82 1x7kA10 ARG 10 HB2 -0.10 0.17 -0.40 -0.04 1.90 1.53 1x7kA10 ARG 10 HB3 -0.10 0.01 0.18 -0.04 1.80 1.85 1x7kA10 ARG 10 HG2 -0.30 -0.04 0.01 -0.04 1.67 1.30 1x7kA10 ARG 10 HG3 -0.13 0.02 -0.03 -0.04 1.67 1.48 1x7kA10 ARG 10 HD2 -0.07 0.01 0.02 -0.04 3.22 3.14 1x7kA10 ARG 10 HD3 -0.10 -0.01 0.07 -0.04 3.22 3.14 1x7kA10 GLY 11 H -0.07 0.08 -0.20 -0.55 8.43 7.70 1x7kA10 GLY 11 HA2 -0.07 -0.04 0.18 -0.51 4.01 3.57 1x7kA10 GLY 11 HA3 -0.08 0.05 0.31 -0.51 4.01 3.77 1x7kA10 ARG 12 H -0.17 0.10 -1.00 -0.55 8.46 6.84 1x7kA10 ARG 12 HA -0.35 -0.00 0.56 -0.75 4.34 3.80 1x7kA10 ARG 12 HB2 -0.61 0.28 -0.06 -0.04 1.90 1.46 1x7kA10 ARG 12 HB3 -1.95 -0.11 -0.01 -0.04 1.80 -0.31 1x7kA10 ARG 12 HG2 -0.29 0.08 0.25 -0.04 1.67 1.66 1x7kA10 ARG 12 HG3 -0.26 0.07 -0.20 -0.04 1.67 1.23 1x7kA10 ARG 12 HD2 -0.18 -0.02 0.00 -0.04 3.22 2.98 1x7kA10 ARG 12 HD3 -0.58 -0.05 0.01 -0.04 3.22 2.57 1x7kA10 PHE 13 H -0.15 0.12 0.09 -0.55 8.34 7.85 1x7kA10 PHE 13 HA -0.11 0.02 0.43 -0.75 4.62 4.21 1x7kA10 PHE 13 HB2 0.04 0.15 0.49 -0.04 3.15 3.80 1x7kA10 PHE 13 HB3 -0.06 0.01 0.10 -0.04 3.06 3.07 1x7kA10 PHE 13 HD2 0.12 -0.00 0.02 -0.04 7.28 7.37 1x7kA10 PHE 13 HE2 0.07 0.00 -0.01 -0.04 7.38 7.40 1x7kA10 PHE 13 HZ 0.04 0.00 -0.02 -0.04 7.32 7.31 1x7kA10 CYS 14 H -0.08 0.09 0.15 -0.55 8.50 8.12 1x7kA10 CYS 14 HA -0.37 0.40 1.00 -0.75 4.58 4.85 1x7kA10 CYS 14 HB2 -0.07 -0.05 0.06 -0.04 2.97 2.87 1x7kA10 CYS 14 HB3 -0.06 -0.02 -0.09 -0.04 2.97 2.75 1x7kA10 TYR 15 H -0.12 0.55 0.22 -0.55 8.29 8.38 1x7kA10 TYR 15 HA 0.05 0.18 0.90 -0.75 4.56 4.93 1x7kA10 TYR 15 HB2 0.07 -0.05 0.22 -0.04 3.06 3.26 1x7kA10 TYR 15 HB3 0.04 0.02 0.09 -0.04 2.98 3.09 1x7kA10 TYR 15 HD2 0.05 -0.01 -0.09 -0.04 7.15 7.06 1x7kA10 TYR 15 HE2 0.07 -0.03 -0.17 -0.04 6.85 6.68 1x7kA10 ARG 16 H 0.07 0.16 -0.13 -0.55 8.46 8.00 1x7kA10 ARG 16 HA 0.08 0.06 0.37 -0.75 4.34 4.09 1x7kA10 ARG 16 HB2 0.03 0.01 0.06 -0.04 1.90 1.96 1x7kA10 ARG 16 HB3 0.02 0.01 0.01 -0.04 1.80 1.80 1x7kA10 ARG 16 HG2 0.02 -0.09 -0.09 -0.04 1.67 1.47 1x7kA10 ARG 16 HG3 0.01 0.02 -0.02 -0.04 1.67 1.63 1x7kA10 ARG 16 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1x7kA10 ARG 16 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.16 1x7kA10 LYS 17 H 0.06 0.14 0.01 -0.55 8.42 8.07 1x7kA10 LYS 17 HA 0.04 0.03 0.45 -0.75 4.32 4.09 1x7kA10 LYS 17 HB2 0.11 0.16 -0.65 -0.04 1.87 1.45 1x7kA10 LYS 17 HB3 0.12 -0.05 0.10 -0.04 1.79 1.92 1x7kA10 LYS 17 HG2 0.05 -0.05 -0.03 -0.04 1.46 1.39 1x7kA10 LYS 17 HG3 0.06 0.07 0.09 -0.04 1.46 1.64 1x7kA10 LYS 17 HD2 0.08 0.02 -0.05 -0.04 1.69 1.70 1x7kA10 LYS 17 HD3 0.07 -0.04 -0.03 -0.04 1.68 1.64 1x7kA10 LYS 17 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 1x7kA10 LYS 17 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1x7kA10 CYS 18 H 0.00 0.23 0.07 -0.55 8.50 8.26 1x7kA10 CYS 18 HA -0.03 0.07 0.45 -0.75 4.58 4.32 1x7kA10 CYS 18 HB2 -0.13 -0.02 0.07 -0.04 2.97 2.86 1x7kA10 CYS 18 HB3 -0.09 0.21 -0.18 -0.04 2.97 2.87 1x7kA10 ARG 19 H -0.03 0.27 0.05 -0.55 8.46 8.19 1x7kA10 ARG 19 HA -0.03 0.16 0.38 -0.75 4.34 4.10 1x7kA10 ARG 19 HB2 -0.01 -0.02 -0.53 -0.04 1.90 1.30 1x7kA10 ARG 19 HB3 -0.01 0.02 -0.01 -0.04 1.80 1.76 1x7kA10 ARG 19 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.65 1x7kA10 ARG 19 HG3 -0.02 0.03 0.12 -0.04 1.67 1.76 1x7kA10 ARG 19 HD2 -0.01 0.00 -0.05 -0.04 3.22 3.13 1x7kA10 ARG 19 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.15