============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 2 1.040 -5.989 2.001 0.894 -99.200 -91.000 TRP6 2 1.020 -8.158 1.886 -0.007 -99.200 -91.000 TYR 3 0.840 -6.523 4.672 2.343 -99.200 -91.000 PHE 4 1.000 -4.615 8.423 3.553 -99.200 -91.000 TYR 7 0.840 2.851 7.217 -0.585 -99.200 -91.000 TYR 8 0.840 2.624 -0.177 -2.120 -99.200 -91.000 TYR 12 0.840 -6.038 -4.284 1.231 -99.200 -91.000 TYR 13 0.840 -2.156 2.325 6.278 -99.200 -91.000 TYR 16 0.840 -0.232 -7.592 5.529 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma6A3 LYS 1 HA 0.10 -0.36 0.02 -0.75 4.32 3.33 1ma6A3 LYS 1 HB2 0.04 0.09 0.11 -0.04 1.87 2.07 1ma6A3 LYS 1 HB3 0.06 0.07 -0.06 -0.04 1.79 1.82 1ma6A3 LYS 1 HG2 -0.06 0.03 -0.10 -0.04 1.46 1.29 1ma6A3 LYS 1 HG3 0.00 0.05 -0.05 -0.04 1.46 1.42 1ma6A3 LYS 1 HD2 0.04 0.12 -0.22 -0.04 1.69 1.59 1ma6A3 LYS 1 HD3 0.01 -0.38 -0.33 -0.04 1.68 0.94 1ma6A3 LYS 1 HE2 -0.02 0.33 -0.08 -0.04 2.99 3.17 1ma6A3 LYS 1 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.86 1ma6A3 TRP 2 H 0.28 -0.17 -0.02 -0.55 7.97 7.51 1ma6A3 TRP 2 HA -0.03 0.19 0.37 -0.75 4.62 4.39 1ma6A3 TRP 2 HB2 -0.01 -0.07 0.11 -0.04 3.23 3.22 1ma6A3 TRP 2 HB3 0.06 -0.12 0.22 -0.04 3.23 3.34 1ma6A3 TRP 2 HD1 -0.41 -0.09 0.09 -0.04 7.22 6.77 1ma6A3 TRP 2 HE1 -1.37 0.04 0.03 -0.04 10.20 8.86 1ma6A3 TRP 2 HE3 -0.01 0.14 -0.23 -0.04 7.59 7.45 1ma6A3 TRP 2 HZ2 -0.12 0.03 0.00 -0.04 7.44 7.31 1ma6A3 TRP 2 HZ3 0.05 0.07 -0.06 -0.04 7.13 7.15 1ma6A3 TRP 2 HH2 0.06 0.05 -0.02 -0.04 7.19 7.24 1ma6A3 TYR 3 H -0.32 -0.12 0.04 -0.55 8.29 7.33 1ma6A3 TYR 3 HA -0.41 0.41 0.85 -0.75 4.56 4.66 1ma6A3 TYR 3 HB2 -0.68 0.02 0.19 -0.04 3.06 2.55 1ma6A3 TYR 3 HB3 -2.49 0.12 -0.01 -0.04 2.98 0.57 1ma6A3 TYR 3 HD2 -0.67 -0.03 0.02 -0.04 7.15 6.42 1ma6A3 TYR 3 HE2 0.19 0.03 0.03 -0.04 6.85 7.06 1ma6A3 PHE 4 H -0.34 0.15 0.11 -0.55 8.34 7.70 1ma6A3 PHE 4 HA -0.19 0.14 0.29 -0.75 4.62 4.11 1ma6A3 PHE 4 HB2 -0.25 0.09 0.06 -0.04 3.15 3.01 1ma6A3 PHE 4 HB3 -0.49 0.00 0.14 -0.04 3.06 2.67 1ma6A3 PHE 4 HD2 -1.32 0.01 -0.04 -0.04 7.28 5.89 1ma6A3 PHE 4 HE2 -0.17 0.02 -0.02 -0.04 7.38 7.17 1ma6A3 PHE 4 HZ 0.05 0.03 -0.02 -0.04 7.32 7.34 1ma6A3 ARG 5 H -1.01 -0.12 -0.39 -0.55 8.46 6.39 1ma6A3 ARG 5 HA -0.45 0.18 0.43 -0.75 4.34 3.75 1ma6A3 ARG 5 HB2 -0.07 -0.21 0.04 -0.04 1.90 1.63 1ma6A3 ARG 5 HB3 0.13 0.04 -0.05 -0.04 1.80 1.88 1ma6A3 ARG 5 HG2 -2.02 -0.06 -0.01 -0.04 1.67 -0.47 1ma6A3 ARG 5 HG3 -0.18 -0.00 -0.01 -0.04 1.67 1.44 1ma6A3 ARG 5 HD2 -0.17 0.02 -0.03 -0.04 3.22 3.00 1ma6A3 ARG 5 HD3 -0.51 0.05 -0.01 -0.04 3.22 2.72 1ma6A3 VAL 6 H 0.03 -0.13 -0.32 -0.55 8.24 7.28 1ma6A3 VAL 6 HA 0.14 -0.28 0.07 -0.75 4.13 3.31 1ma6A3 VAL 6 HB 0.05 0.12 -0.19 -0.04 2.12 2.06 1ma6A3 VAL 6 HG13 -0.00 -0.04 -0.47 -0.04 0.97 0.41 1ma6A3 VAL 6 HG23 0.06 -0.01 -0.03 -0.04 0.95 0.92 1ma6A3 TYR 7 H 0.34 -0.22 -0.22 -0.55 8.29 7.65 1ma6A3 TYR 7 HA 0.04 0.19 0.58 -0.75 4.56 4.62 1ma6A3 TYR 7 HB2 0.03 -0.02 0.19 -0.04 3.06 3.21 1ma6A3 TYR 7 HB3 0.01 0.36 -0.18 -0.04 2.98 3.13 1ma6A3 TYR 7 HD2 0.03 -0.09 -0.19 -0.04 7.15 6.85 1ma6A3 TYR 7 HE2 0.02 -0.06 -0.04 -0.04 6.85 6.72 1ma6A3 TYR 8 H 0.06 -0.01 -0.04 -0.55 8.29 7.75 1ma6A3 TYR 8 HA -0.21 0.28 0.86 -0.75 4.56 4.73 1ma6A3 TYR 8 HB2 -0.42 0.16 0.00 -0.04 3.06 2.76 1ma6A3 TYR 8 HB3 -0.17 -0.20 0.06 -0.04 2.98 2.62 1ma6A3 TYR 8 HD2 -0.01 -0.01 -0.03 -0.04 7.15 7.06 1ma6A3 TYR 8 HE2 0.01 0.15 -0.30 -0.04 6.85 6.67 1ma6A3 ARG 9 H -1.21 -0.22 0.09 -0.55 8.46 6.57 1ma6A3 ARG 9 HA -0.33 0.21 0.57 -0.75 4.34 4.04 1ma6A3 ARG 9 HB2 -1.29 -0.17 0.03 -0.04 1.90 0.43 1ma6A3 ARG 9 HB3 -0.36 0.04 0.01 -0.04 1.80 1.45 1ma6A3 ARG 9 HG2 -0.03 -0.03 -0.74 -0.04 1.67 0.83 1ma6A3 ARG 9 HG3 0.04 -0.03 -0.09 -0.04 1.67 1.55 1ma6A3 ARG 9 HD2 -0.12 -0.06 0.09 -0.04 3.22 3.09 1ma6A3 ARG 9 HD3 -0.07 0.29 0.21 -0.04 3.22 3.60 1ma6A3 GLY 10 H -1.85 0.10 0.04 -0.55 8.43 6.18 1ma6A3 GLY 10 HA2 -0.13 0.10 0.51 -0.51 4.01 3.98 1ma6A3 GLY 10 HA3 -0.26 0.14 0.33 -0.51 4.01 3.71 1ma6A3 ILE 11 H 0.26 0.01 0.11 -0.55 8.25 8.08 1ma6A3 ILE 11 HA 0.58 0.14 0.38 -0.75 4.18 4.52 1ma6A3 ILE 11 HB 0.57 -0.19 0.17 -0.04 1.89 2.40 1ma6A3 ILE 11 HG12 0.48 -0.05 0.19 -0.04 1.49 2.07 1ma6A3 ILE 11 HG13 0.72 -0.00 0.12 -0.04 1.21 2.01 1ma6A3 ILE 11 HG23 0.48 0.05 0.06 -0.04 0.93 1.48 1ma6A3 ILE 11 HD13 0.46 0.01 0.06 -0.04 0.88 1.37 1ma6A3 TYR 12 H 0.13 0.03 -0.00 -0.55 8.29 7.90 1ma6A3 TYR 12 HA -0.38 -0.06 0.37 -0.75 4.56 3.73 1ma6A3 TYR 12 HB2 -0.14 0.41 -0.35 -0.04 3.06 2.94 1ma6A3 TYR 12 HB3 -0.10 -0.01 0.31 -0.04 2.98 3.13 1ma6A3 TYR 12 HD2 -0.49 -0.13 -0.03 -0.04 7.15 6.45 1ma6A3 TYR 12 HE2 -0.52 0.06 -0.13 -0.04 6.85 6.22 1ma6A3 TYR 13 H 0.25 -0.09 -0.47 -0.55 8.29 7.43 1ma6A3 TYR 13 HA 0.20 0.20 0.29 -0.75 4.56 4.49 1ma6A3 TYR 13 HB2 0.13 0.09 0.05 -0.04 3.06 3.28 1ma6A3 TYR 13 HB3 0.18 -0.02 0.03 -0.04 2.98 3.12 1ma6A3 TYR 13 HD2 0.22 0.00 -0.17 -0.04 7.15 7.17 1ma6A3 TYR 13 HE2 0.38 -0.01 -0.03 -0.04 6.85 7.15 1ma6A3 ARG 14 H -0.51 -0.24 -0.51 -0.55 8.46 6.64 1ma6A3 ARG 14 HA 0.01 0.27 0.81 -0.75 4.34 4.67 1ma6A3 ARG 14 HB2 -0.46 -0.17 0.05 -0.04 1.90 1.28 1ma6A3 ARG 14 HB3 -0.12 0.07 -0.08 -0.04 1.80 1.64 1ma6A3 ARG 14 HG2 0.09 0.09 0.01 -0.04 1.67 1.82 1ma6A3 ARG 14 HG3 0.27 -0.03 -0.12 -0.04 1.67 1.75 1ma6A3 ARG 14 HD2 0.09 -0.05 -0.02 -0.04 3.22 3.20 1ma6A3 ARG 14 HD3 0.11 0.05 -0.02 -0.04 3.22 3.32 1ma6A3 ARG 15 H -0.44 -0.22 -0.04 -0.55 8.46 7.21 1ma6A3 ARG 15 HA -0.26 0.11 0.45 -0.75 4.34 3.89 1ma6A3 ARG 15 HB2 -2.08 -0.11 0.11 -0.04 1.90 -0.22 1ma6A3 ARG 15 HB3 -0.79 0.08 0.02 -0.04 1.80 1.07 1ma6A3 ARG 15 HG2 -0.45 0.03 0.03 -0.04 1.67 1.24 1ma6A3 ARG 15 HG3 -0.98 -0.19 0.10 -0.04 1.67 0.57 1ma6A3 ARG 15 HD2 -1.11 -0.05 0.02 -0.04 3.22 2.04 1ma6A3 ARG 15 HD3 -0.80 0.08 -0.00 -0.04 3.22 2.46 1ma6A3 TYR 16 H -0.26 -0.15 0.10 -0.55 8.29 7.43 1ma6A3 TYR 16 HA 0.20 -0.06 0.42 -0.75 4.56 4.37 1ma6A3 TYR 16 HB2 -0.00 0.05 -0.43 -0.04 3.06 2.63 1ma6A3 TYR 16 HB3 0.01 0.08 0.11 -0.04 2.98 3.14 1ma6A3 TYR 16 HD2 0.06 0.05 -0.08 -0.04 7.15 7.13 1ma6A3 TYR 16 HE2 0.04 -0.04 -0.03 -0.04 6.85 6.79 1ma6A3 ARG 17 H -0.12 0.09 0.03 -0.55 8.46 7.91 1ma6A3 ARG 17 HA 0.07 0.15 0.27 -0.75 4.34 4.08 1ma6A3 ARG 17 HB2 -0.22 0.01 0.09 -0.04 1.90 1.74 1ma6A3 ARG 17 HB3 -0.10 0.03 0.06 -0.04 1.80 1.75 1ma6A3 ARG 17 HG2 -0.18 0.02 0.00 -0.04 1.67 1.47 1ma6A3 ARG 17 HG3 -0.04 -0.02 -0.08 -0.04 1.67 1.49 1ma6A3 ARG 17 HD2 -0.44 -0.00 0.04 -0.04 3.22 2.77 1ma6A3 ARG 17 HD3 -0.35 0.02 0.01 -0.04 3.22 2.86