============================================================================= 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 -4.963 1.403 0.669 -99.200 -91.000 TRP6 2 1.020 -7.275 1.175 1.055 -99.200 -91.000 TYR 3 0.840 -7.351 4.757 2.468 -99.200 -91.000 PHE 4 1.000 -3.949 6.964 3.716 -99.200 -91.000 TYR 7 0.840 3.137 7.715 -0.794 -99.200 -91.000 TYR 8 0.840 2.907 0.425 -1.589 -99.200 -91.000 TYR 12 0.840 -2.251 -5.065 6.213 -99.200 -91.000 TYR 13 0.840 -4.469 -2.151 -3.085 -99.200 -91.000 TYR 16 0.840 -8.104 -4.147 4.047 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma6A6 LYS 1 HA -0.09 0.07 0.17 -0.75 4.32 3.72 1ma6A6 LYS 1 HB2 0.00 -0.28 0.07 -0.04 1.87 1.62 1ma6A6 LYS 1 HB3 -0.20 -0.05 0.00 -0.04 1.79 1.50 1ma6A6 LYS 1 HG2 -0.06 -0.03 -0.12 -0.04 1.46 1.21 1ma6A6 LYS 1 HG3 -0.06 0.10 -0.02 -0.04 1.46 1.45 1ma6A6 LYS 1 HD2 0.01 0.11 -0.06 -0.04 1.69 1.71 1ma6A6 LYS 1 HD3 0.03 -0.22 -0.27 -0.04 1.68 1.18 1ma6A6 LYS 1 HE2 0.02 0.06 -0.26 -0.04 2.99 2.77 1ma6A6 LYS 1 HE3 0.01 0.02 -0.08 -0.04 2.99 2.90 1ma6A6 TRP 2 H 0.17 -0.13 0.08 -0.55 7.97 7.54 1ma6A6 TRP 2 HA -0.29 0.16 0.44 -0.75 4.62 4.18 1ma6A6 TRP 2 HB2 0.04 -0.03 0.23 -0.04 3.23 3.43 1ma6A6 TRP 2 HB3 0.37 -0.50 0.35 -0.04 3.23 3.41 1ma6A6 TRP 2 HD1 0.30 -0.02 0.10 -0.04 7.22 7.56 1ma6A6 TRP 2 HE1 0.25 -0.06 0.00 -0.04 10.20 10.36 1ma6A6 TRP 2 HE3 0.14 0.16 -0.74 -0.04 7.59 7.12 1ma6A6 TRP 2 HZ2 0.15 0.03 -0.06 -0.04 7.44 7.53 1ma6A6 TRP 2 HZ3 -0.21 0.07 -0.07 -0.04 7.13 6.88 1ma6A6 TRP 2 HH2 -0.10 0.06 -0.02 -0.04 7.19 7.09 1ma6A6 TYR 3 H 0.77 -0.32 0.19 -0.55 8.29 8.37 1ma6A6 TYR 3 HA 0.22 0.31 0.66 -0.75 4.56 4.99 1ma6A6 TYR 3 HB2 0.05 0.07 0.04 -0.04 3.06 3.18 1ma6A6 TYR 3 HB3 0.44 0.12 -0.17 -0.04 2.98 3.32 1ma6A6 TYR 3 HD2 -0.50 -0.08 0.05 -0.04 7.15 6.58 1ma6A6 TYR 3 HE2 -0.98 0.00 0.02 -0.04 6.85 5.85 1ma6A6 PHE 4 H -0.07 -0.27 0.23 -0.55 8.34 7.67 1ma6A6 PHE 4 HA -0.24 0.36 0.94 -0.75 4.62 4.92 1ma6A6 PHE 4 HB2 -0.36 0.09 0.07 -0.04 3.15 2.91 1ma6A6 PHE 4 HB3 -0.80 0.04 -0.07 -0.04 3.06 2.18 1ma6A6 PHE 4 HD2 -0.76 -0.13 0.11 -0.04 7.28 6.46 1ma6A6 PHE 4 HE2 -0.15 -0.01 0.03 -0.04 7.38 7.21 1ma6A6 PHE 4 HZ -0.05 0.02 0.02 -0.04 7.32 7.26 1ma6A6 ARG 5 H -0.11 -0.23 0.19 -0.55 8.46 7.76 1ma6A6 ARG 5 HA -0.37 0.26 0.57 -0.75 4.34 4.04 1ma6A6 ARG 5 HB2 0.20 -0.22 0.23 -0.04 1.90 2.07 1ma6A6 ARG 5 HB3 0.41 0.11 0.07 -0.04 1.80 2.34 1ma6A6 ARG 5 HG2 -0.54 -0.13 0.16 -0.04 1.67 1.12 1ma6A6 ARG 5 HG3 0.09 0.04 0.09 -0.04 1.67 1.85 1ma6A6 ARG 5 HD2 -0.87 0.04 0.02 -0.04 3.22 2.36 1ma6A6 ARG 5 HD3 -0.23 0.08 0.03 -0.04 3.22 3.05 1ma6A6 VAL 6 H 0.20 -0.16 0.06 -0.55 8.24 7.79 1ma6A6 VAL 6 HA 0.11 -0.04 0.28 -0.75 4.13 3.72 1ma6A6 VAL 6 HB 0.11 -0.02 -0.25 -0.04 2.12 1.92 1ma6A6 VAL 6 HG13 0.03 0.01 -0.67 -0.04 0.97 0.30 1ma6A6 VAL 6 HG23 0.06 0.01 0.06 -0.04 0.95 1.03 1ma6A6 TYR 7 H 0.33 -0.18 -0.76 -0.55 8.29 7.14 1ma6A6 TYR 7 HA 0.04 0.25 0.79 -0.75 4.56 4.88 1ma6A6 TYR 7 HB2 0.01 -0.00 0.16 -0.04 3.06 3.19 1ma6A6 TYR 7 HB3 -0.02 0.23 -0.07 -0.04 2.98 3.08 1ma6A6 TYR 7 HD2 -0.02 -0.11 -0.05 -0.04 7.15 6.93 1ma6A6 TYR 7 HE2 -0.05 -0.05 0.01 -0.04 6.85 6.72 1ma6A6 TYR 8 H 0.06 0.02 -0.21 -0.55 8.29 7.61 1ma6A6 TYR 8 HA -0.17 0.20 0.53 -0.75 4.56 4.37 1ma6A6 TYR 8 HB2 -0.44 0.18 0.04 -0.04 3.06 2.80 1ma6A6 TYR 8 HB3 -0.26 -0.21 -0.12 -0.04 2.98 2.35 1ma6A6 TYR 8 HD2 -0.01 -0.07 -0.36 -0.04 7.15 6.68 1ma6A6 TYR 8 HE2 0.06 -0.10 -0.27 -0.04 6.85 6.51 1ma6A6 ARG 9 H -0.50 0.05 0.19 -0.55 8.46 7.65 1ma6A6 ARG 9 HA -0.25 -0.01 0.32 -0.75 4.34 3.65 1ma6A6 ARG 9 HB2 -0.03 0.11 0.15 -0.04 1.90 2.09 1ma6A6 ARG 9 HB3 0.03 0.16 0.34 -0.04 1.80 2.30 1ma6A6 ARG 9 HG2 0.02 0.12 0.10 -0.04 1.67 1.87 1ma6A6 ARG 9 HG3 0.02 -0.31 0.21 -0.04 1.67 1.54 1ma6A6 ARG 9 HD2 0.14 0.07 0.05 -0.04 3.22 3.43 1ma6A6 ARG 9 HD3 -0.04 -0.11 0.07 -0.04 3.22 3.10 1ma6A6 GLY 10 H -0.05 0.22 0.12 -0.55 8.43 8.17 1ma6A6 GLY 10 HA2 -0.07 0.08 0.33 -0.51 4.01 3.84 1ma6A6 GLY 10 HA3 0.14 0.08 0.25 -0.51 4.01 3.97 1ma6A6 ILE 11 H -0.33 0.02 -0.78 -0.55 8.25 6.60 1ma6A6 ILE 11 HA 0.34 0.16 0.50 -0.75 4.18 4.42 1ma6A6 ILE 11 HB 0.64 -0.10 0.10 -0.04 1.89 2.48 1ma6A6 ILE 11 HG12 0.54 0.09 0.13 -0.04 1.49 2.20 1ma6A6 ILE 11 HG13 -0.45 0.31 0.24 -0.04 1.21 1.27 1ma6A6 ILE 11 HG23 0.77 -0.02 0.14 -0.04 0.93 1.78 1ma6A6 ILE 11 HD13 0.52 -0.03 0.13 -0.04 0.88 1.45 1ma6A6 TYR 12 H 0.42 0.18 0.19 -0.55 8.29 8.53 1ma6A6 TYR 12 HA -0.14 0.13 0.36 -0.75 4.56 4.16 1ma6A6 TYR 12 HB2 0.14 -0.01 0.17 -0.04 3.06 3.31 1ma6A6 TYR 12 HB3 -0.12 0.04 -0.05 -0.04 2.98 2.81 1ma6A6 TYR 12 HD2 -0.19 -0.02 0.01 -0.04 7.15 6.91 1ma6A6 TYR 12 HE2 0.00 0.03 -0.03 -0.04 6.85 6.81 1ma6A6 TYR 13 H 0.14 -0.08 -0.71 -0.55 8.29 7.10 1ma6A6 TYR 13 HA -0.75 0.05 0.29 -0.75 4.56 3.40 1ma6A6 TYR 13 HB2 -2.57 0.09 0.02 -0.04 3.06 0.56 1ma6A6 TYR 13 HB3 -3.15 -0.17 0.03 -0.04 2.98 -0.35 1ma6A6 TYR 13 HD2 -0.48 -0.06 -0.19 -0.04 7.15 6.39 1ma6A6 TYR 13 HE2 -0.24 -0.08 -0.13 -0.04 6.85 6.36 1ma6A6 ARG 14 H -1.39 0.36 -0.30 -0.55 8.46 6.57 1ma6A6 ARG 14 HA -0.70 0.13 0.52 -0.75 4.34 3.54 1ma6A6 ARG 14 HB2 -1.88 -0.13 0.00 -0.04 1.90 -0.15 1ma6A6 ARG 14 HB3 -0.64 0.05 -0.09 -0.04 1.80 1.09 1ma6A6 ARG 14 HG2 -0.32 -0.06 -0.01 -0.04 1.67 1.24 1ma6A6 ARG 14 HG3 -0.32 0.07 -0.02 -0.04 1.67 1.37 1ma6A6 ARG 14 HD2 -0.28 0.10 0.08 -0.04 3.22 3.08 1ma6A6 ARG 14 HD3 -0.36 -0.07 -0.03 -0.04 3.22 2.72 1ma6A6 ARG 15 H -0.51 0.01 -0.27 -0.55 8.46 7.14 1ma6A6 ARG 15 HA -0.31 0.02 0.34 -0.75 4.34 3.64 1ma6A6 ARG 15 HB2 -0.76 -0.03 0.23 -0.04 1.90 1.29 1ma6A6 ARG 15 HB3 -0.75 -0.04 -0.02 -0.04 1.80 0.96 1ma6A6 ARG 15 HG2 -0.96 -0.08 0.01 -0.04 1.67 0.59 1ma6A6 ARG 15 HG3 -0.47 0.02 0.02 -0.04 1.67 1.20 1ma6A6 ARG 15 HD2 -0.36 -0.04 -0.15 -0.04 3.22 2.63 1ma6A6 ARG 15 HD3 -0.33 -0.00 -0.36 -0.04 3.22 2.49 1ma6A6 TYR 16 H -0.34 0.33 -0.42 -0.55 8.29 7.31 1ma6A6 TYR 16 HA 0.04 -0.11 0.29 -0.75 4.56 4.03 1ma6A6 TYR 16 HB2 -0.09 0.22 0.03 -0.04 3.06 3.18 1ma6A6 TYR 16 HB3 -0.01 -0.11 -0.01 -0.04 2.98 2.81 1ma6A6 TYR 16 HD2 0.01 0.09 0.06 -0.04 7.15 7.27 1ma6A6 TYR 16 HE2 0.25 -0.05 -0.04 -0.04 6.85 6.97 1ma6A6 ARG 17 H 0.16 0.01 0.08 -0.55 8.46 8.16 1ma6A6 ARG 17 HA 0.02 0.16 0.24 -0.75 4.34 4.01 1ma6A6 ARG 17 HB2 0.03 -0.01 0.08 -0.04 1.90 1.96 1ma6A6 ARG 17 HB3 0.02 0.02 0.08 -0.04 1.80 1.88 1ma6A6 ARG 17 HG2 0.09 -0.05 0.10 -0.04 1.67 1.77 1ma6A6 ARG 17 HG3 0.04 -0.01 0.05 -0.04 1.67 1.71 1ma6A6 ARG 17 HD2 0.04 -0.02 0.02 -0.04 3.22 3.22 1ma6A6 ARG 17 HD3 0.03 0.10 0.00 -0.04 3.22 3.31