============================================================================= 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 -3.762 1.602 0.793 -99.200 -91.000 TRP6 2 1.020 -3.496 2.899 2.738 -99.200 -91.000 TYR 3 0.840 -7.543 2.475 -0.072 -99.200 -91.000 PHE 4 1.000 -7.422 5.624 3.248 -99.200 -91.000 TYR 7 0.840 2.279 7.138 -0.184 -99.200 -91.000 TYR 8 0.840 2.972 -0.201 -2.082 -99.200 -91.000 TYR 12 0.840 -0.556 -8.245 1.989 -99.200 -91.000 TYR 13 0.840 -5.140 -1.874 -3.551 -99.200 -91.000 TYR 16 0.840 -9.285 -7.733 1.001 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma6A19 LYS 1 HA -0.05 -0.12 0.13 -0.75 4.32 3.53 1ma6A19 LYS 1 HB2 -0.05 0.12 -0.04 -0.04 1.87 1.86 1ma6A19 LYS 1 HB3 -0.10 -0.16 -0.05 -0.04 1.79 1.44 1ma6A19 LYS 1 HG2 0.04 -0.44 -0.36 -0.04 1.46 0.66 1ma6A19 LYS 1 HG3 -0.00 0.02 -0.57 -0.04 1.46 0.87 1ma6A19 LYS 1 HD2 0.05 0.07 -0.03 -0.04 1.69 1.74 1ma6A19 LYS 1 HD3 0.02 0.04 -0.09 -0.04 1.68 1.61 1ma6A19 LYS 1 HE2 0.11 0.16 -0.52 -0.04 2.99 2.70 1ma6A19 LYS 1 HE3 0.14 0.10 -0.35 -0.04 2.99 2.84 1ma6A19 TRP 2 H -0.07 -0.14 0.02 -0.55 7.97 7.23 1ma6A19 TRP 2 HA -1.33 0.22 0.59 -0.75 4.62 3.35 1ma6A19 TRP 2 HB2 -0.23 -0.07 0.18 -0.04 3.23 3.07 1ma6A19 TRP 2 HB3 -0.20 -0.51 0.29 -0.04 3.23 2.78 1ma6A19 TRP 2 HD1 -0.14 0.08 -0.02 -0.04 7.22 7.11 1ma6A19 TRP 2 HE1 0.36 0.05 -0.08 -0.04 10.20 10.49 1ma6A19 TRP 2 HE3 0.24 -0.22 0.06 -0.04 7.59 7.63 1ma6A19 TRP 2 HZ2 0.24 0.06 -0.02 -0.04 7.44 7.68 1ma6A19 TRP 2 HZ3 0.14 0.06 -0.01 -0.04 7.13 7.28 1ma6A19 TRP 2 HH2 0.02 0.07 -0.00 -0.04 7.19 7.23 1ma6A19 TYR 3 H 0.11 -0.19 0.10 -0.55 8.29 7.77 1ma6A19 TYR 3 HA -0.29 0.27 0.50 -0.75 4.56 4.28 1ma6A19 TYR 3 HB2 -1.24 -0.05 0.09 -0.04 3.06 1.82 1ma6A19 TYR 3 HB3 -0.58 0.15 0.08 -0.04 2.98 2.60 1ma6A19 TYR 3 HD2 -0.94 -0.06 0.01 -0.04 7.15 6.12 1ma6A19 TYR 3 HE2 -2.03 0.03 -0.02 -0.04 6.85 4.79 1ma6A19 PHE 4 H -0.91 0.17 0.14 -0.55 8.34 7.18 1ma6A19 PHE 4 HA -0.02 0.15 0.35 -0.75 4.62 4.35 1ma6A19 PHE 4 HB2 0.10 -0.02 -0.02 -0.04 3.15 3.17 1ma6A19 PHE 4 HB3 -0.03 0.08 0.12 -0.04 3.06 3.19 1ma6A19 PHE 4 HD2 -0.45 -0.04 0.06 -0.04 7.28 6.81 1ma6A19 PHE 4 HE2 -1.17 0.03 0.01 -0.04 7.38 6.21 1ma6A19 PHE 4 HZ -0.84 0.05 0.01 -0.04 7.32 6.50 1ma6A19 ARG 5 H 0.27 -0.38 -0.53 -0.55 8.46 7.26 1ma6A19 ARG 5 HA 0.02 0.32 0.84 -0.75 4.34 4.78 1ma6A19 ARG 5 HB2 -1.18 -0.06 -0.12 -0.04 1.90 0.49 1ma6A19 ARG 5 HB3 -0.16 0.13 -0.01 -0.04 1.80 1.72 1ma6A19 ARG 5 HG2 0.20 0.12 -0.12 -0.04 1.67 1.84 1ma6A19 ARG 5 HG3 0.58 -0.22 -0.03 -0.04 1.67 1.95 1ma6A19 ARG 5 HD2 -0.89 0.11 -0.04 -0.04 3.22 2.36 1ma6A19 ARG 5 HD3 -0.10 0.04 -0.00 -0.04 3.22 3.12 1ma6A19 VAL 6 H 0.08 -0.31 -0.01 -0.55 8.24 7.45 1ma6A19 VAL 6 HA -0.00 -0.29 0.28 -0.75 4.13 3.36 1ma6A19 VAL 6 HB -0.06 0.02 -0.19 -0.04 2.12 1.85 1ma6A19 VAL 6 HG13 0.00 0.06 -0.31 -0.04 0.97 0.68 1ma6A19 VAL 6 HG23 -0.02 0.03 -0.03 -0.04 0.95 0.89 1ma6A19 TYR 7 H -0.09 -0.11 -0.16 -0.55 8.29 7.37 1ma6A19 TYR 7 HA 0.07 0.32 0.89 -0.75 4.56 5.09 1ma6A19 TYR 7 HB2 0.06 0.02 0.14 -0.04 3.06 3.24 1ma6A19 TYR 7 HB3 0.07 0.18 -0.11 -0.04 2.98 3.08 1ma6A19 TYR 7 HD2 0.10 0.08 -0.33 -0.04 7.15 6.96 1ma6A19 TYR 7 HE2 0.04 0.00 -0.06 -0.04 6.85 6.80 1ma6A19 TYR 8 H 0.25 -0.14 -0.12 -0.55 8.29 7.73 1ma6A19 TYR 8 HA 0.11 0.31 0.82 -0.75 4.56 5.04 1ma6A19 TYR 8 HB2 0.15 0.18 -0.03 -0.04 3.06 3.31 1ma6A19 TYR 8 HB3 0.17 -0.11 0.05 -0.04 2.98 3.06 1ma6A19 TYR 8 HD2 -0.03 0.11 -0.09 -0.04 7.15 7.10 1ma6A19 TYR 8 HE2 -0.02 0.07 -0.02 -0.04 6.85 6.83 1ma6A19 ARG 9 H -1.25 0.03 0.05 -0.55 8.46 6.74 1ma6A19 ARG 9 HA -0.11 0.02 0.37 -0.75 4.34 3.86 1ma6A19 ARG 9 HB2 0.02 0.06 0.06 -0.04 1.90 2.00 1ma6A19 ARG 9 HB3 0.03 0.24 0.49 -0.04 1.80 2.53 1ma6A19 ARG 9 HG2 0.30 -0.27 -0.65 -0.04 1.67 1.01 1ma6A19 ARG 9 HG3 0.12 -0.01 -0.01 -0.04 1.67 1.73 1ma6A19 ARG 9 HD2 0.14 0.24 0.03 -0.04 3.22 3.59 1ma6A19 ARG 9 HD3 0.13 -0.06 -0.03 -0.04 3.22 3.22 1ma6A19 GLY 10 H -0.13 0.20 0.02 -0.55 8.43 7.97 1ma6A19 GLY 10 HA2 0.00 0.10 0.35 -0.51 4.01 3.96 1ma6A19 GLY 10 HA3 0.29 0.03 0.31 -0.51 4.01 4.13 1ma6A19 ILE 11 H -1.36 -0.25 -0.90 -0.55 8.25 5.19 1ma6A19 ILE 11 HA 0.12 0.02 0.30 -0.75 4.18 3.87 1ma6A19 ILE 11 HB 0.13 0.07 0.01 -0.04 1.89 2.07 1ma6A19 ILE 11 HG12 -0.07 0.07 0.03 -0.04 1.49 1.48 1ma6A19 ILE 11 HG13 -0.76 -0.21 0.02 -0.04 1.21 0.22 1ma6A19 ILE 11 HG23 -0.04 -0.02 -0.04 -0.04 0.93 0.78 1ma6A19 ILE 11 HD13 -1.75 -0.01 0.02 -0.04 0.88 -0.89 1ma6A19 TYR 12 H 0.28 0.12 0.11 -0.55 8.29 8.25 1ma6A19 TYR 12 HA 0.04 0.15 0.62 -0.75 4.56 4.61 1ma6A19 TYR 12 HB2 0.13 -0.03 0.16 -0.04 3.06 3.28 1ma6A19 TYR 12 HB3 0.16 0.04 0.23 -0.04 2.98 3.37 1ma6A19 TYR 12 HD2 0.07 0.05 -0.08 -0.04 7.15 7.15 1ma6A19 TYR 12 HE2 0.04 0.03 -0.03 -0.04 6.85 6.85 1ma6A19 TYR 13 H 0.19 0.36 -0.75 -0.55 8.29 7.54 1ma6A19 TYR 13 HA 0.27 0.15 0.60 -0.75 4.56 4.82 1ma6A19 TYR 13 HB2 0.19 0.05 0.03 -0.04 3.06 3.29 1ma6A19 TYR 13 HB3 0.62 -0.14 -0.01 -0.04 2.98 3.41 1ma6A19 TYR 13 HD2 0.11 -0.11 -0.21 -0.04 7.15 6.90 1ma6A19 TYR 13 HE2 -0.06 0.02 -0.00 -0.04 6.85 6.77 1ma6A19 ARG 14 H -0.92 0.09 0.05 -0.55 8.46 7.13 1ma6A19 ARG 14 HA 0.24 0.24 0.84 -0.75 4.34 4.91 1ma6A19 ARG 14 HB2 -1.00 0.00 0.12 -0.04 1.90 0.98 1ma6A19 ARG 14 HB3 -0.20 0.05 -0.04 -0.04 1.80 1.57 1ma6A19 ARG 14 HG2 0.11 0.02 0.03 -0.04 1.67 1.79 1ma6A19 ARG 14 HG3 0.38 0.01 -0.05 -0.04 1.67 1.97 1ma6A19 ARG 14 HD2 0.19 0.01 -0.00 -0.04 3.22 3.37 1ma6A19 ARG 14 HD3 0.19 0.03 0.01 -0.04 3.22 3.40 1ma6A19 ARG 15 H -0.30 0.10 0.10 -0.55 8.46 7.81 1ma6A19 ARG 15 HA -0.20 0.10 0.31 -0.75 4.34 3.81 1ma6A19 ARG 15 HB2 -0.24 0.02 0.05 -0.04 1.90 1.69 1ma6A19 ARG 15 HB3 -0.21 0.04 0.15 -0.04 1.80 1.74 1ma6A19 ARG 15 HG2 -0.60 0.05 -0.04 -0.04 1.67 1.05 1ma6A19 ARG 15 HG3 -0.57 -0.24 -0.04 -0.04 1.67 0.77 1ma6A19 ARG 15 HD2 -1.99 -0.03 -0.15 -0.04 3.22 1.01 1ma6A19 ARG 15 HD3 -0.83 0.05 -0.69 -0.04 3.22 1.71 1ma6A19 TYR 16 H -0.02 -0.08 -0.73 -0.55 8.29 6.91 1ma6A19 TYR 16 HA -0.28 -0.05 0.24 -0.75 4.56 3.72 1ma6A19 TYR 16 HB2 0.03 -0.07 0.01 -0.04 3.06 2.99 1ma6A19 TYR 16 HB3 0.02 0.21 -0.16 -0.04 2.98 3.01 1ma6A19 TYR 16 HD2 0.00 -0.11 -0.33 -0.04 7.15 6.68 1ma6A19 TYR 16 HE2 0.03 -0.05 0.03 -0.04 6.85 6.81 1ma6A19 ARG 17 H -1.08 0.41 -0.53 -0.55 8.46 6.71 1ma6A19 ARG 17 HA -0.37 0.19 0.80 -0.75 4.34 4.20 1ma6A19 ARG 17 HB2 -0.55 -0.01 -0.03 -0.04 1.90 1.27 1ma6A19 ARG 17 HB3 -1.86 0.02 -0.01 -0.04 1.80 -0.09 1ma6A19 ARG 17 HG2 -0.24 -0.01 0.05 -0.04 1.67 1.44 1ma6A19 ARG 17 HG3 -0.20 -0.04 0.02 -0.04 1.67 1.41 1ma6A19 ARG 17 HD2 -0.16 -0.03 0.02 -0.04 3.22 3.01 1ma6A19 ARG 17 HD3 -0.40 0.10 0.03 -0.04 3.22 2.92