============================================================================= 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 -5.518 0.480 0.676 -99.200 -91.000 TRP6 2 1.020 -4.087 2.297 1.104 -99.200 -91.000 TYR 3 0.840 -7.909 4.183 1.636 -99.200 -91.000 PHE 4 1.000 -5.213 6.262 4.069 -99.200 -91.000 TYR 7 0.840 1.949 6.615 -0.076 -99.200 -91.000 TYR 8 0.840 3.032 0.324 -1.601 -99.200 -91.000 TYR 12 0.840 -0.986 -8.723 -4.264 -99.200 -91.000 TYR 13 0.840 -8.125 -2.742 -1.584 -99.200 -91.000 TYR 16 0.840 -5.989 -12.531 -1.496 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma6A5 LYS 1 HA 0.19 -0.00 0.27 -0.75 4.32 4.02 1ma6A5 LYS 1 HB2 -0.04 -0.02 0.33 -0.04 1.87 2.11 1ma6A5 LYS 1 HB3 0.05 -0.06 0.12 -0.04 1.79 1.86 1ma6A5 LYS 1 HG2 0.12 -0.00 0.21 -0.04 1.46 1.74 1ma6A5 LYS 1 HG3 0.07 0.04 0.14 -0.04 1.46 1.66 1ma6A5 LYS 1 HD2 0.00 -0.03 0.08 -0.04 1.69 1.70 1ma6A5 LYS 1 HD3 0.05 -0.02 0.07 -0.04 1.68 1.74 1ma6A5 LYS 1 HE2 0.03 0.02 0.03 -0.04 2.99 3.02 1ma6A5 LYS 1 HE3 0.05 0.01 0.04 -0.04 2.99 3.05 1ma6A5 TRP 2 H 0.74 0.23 0.08 -0.55 7.97 8.47 1ma6A5 TRP 2 HA 0.01 0.27 0.99 -0.75 4.62 5.13 1ma6A5 TRP 2 HB2 -0.98 0.03 0.18 -0.04 3.23 2.41 1ma6A5 TRP 2 HB3 -0.15 -0.08 -0.03 -0.04 3.23 2.93 1ma6A5 TRP 2 HD1 -0.81 -0.01 -0.01 -0.04 7.22 6.35 1ma6A5 TRP 2 HE1 0.11 0.04 -0.04 -0.04 10.20 10.27 1ma6A5 TRP 2 HE3 0.40 -0.10 -0.04 -0.04 7.59 7.82 1ma6A5 TRP 2 HZ2 0.41 0.02 -0.06 -0.04 7.44 7.77 1ma6A5 TRP 2 HZ3 0.22 0.06 -0.24 -0.04 7.13 7.13 1ma6A5 TRP 2 HH2 0.18 0.04 -0.09 -0.04 7.19 7.28 1ma6A5 TYR 3 H 0.69 0.10 -0.07 -0.55 8.29 8.46 1ma6A5 TYR 3 HA 0.11 0.05 0.22 -0.75 4.56 4.18 1ma6A5 TYR 3 HB2 -0.10 -0.12 0.27 -0.04 3.06 3.07 1ma6A5 TYR 3 HB3 -0.10 0.21 0.34 -0.04 2.98 3.39 1ma6A5 TYR 3 HD2 -0.55 -0.17 -0.44 -0.04 7.15 5.95 1ma6A5 TYR 3 HE2 -2.19 -0.02 -0.08 -0.04 6.85 4.52 1ma6A5 PHE 4 H -0.17 0.18 0.11 -0.55 8.34 7.90 1ma6A5 PHE 4 HA -0.22 0.00 0.31 -0.75 4.62 3.96 1ma6A5 PHE 4 HB2 -0.34 0.04 0.07 -0.04 3.15 2.89 1ma6A5 PHE 4 HB3 -0.61 0.01 0.15 -0.04 3.06 2.57 1ma6A5 PHE 4 HD2 -0.91 -0.07 -0.24 -0.04 7.28 6.03 1ma6A5 PHE 4 HE2 -0.64 0.00 -0.06 -0.04 7.38 6.65 1ma6A5 PHE 4 HZ -0.08 0.01 -0.02 -0.04 7.32 7.19 1ma6A5 ARG 5 H -0.05 0.05 -0.04 -0.55 8.46 7.88 1ma6A5 ARG 5 HA -0.43 0.03 0.33 -0.75 4.34 3.52 1ma6A5 ARG 5 HB2 -2.15 -0.10 -0.05 -0.04 1.90 -0.44 1ma6A5 ARG 5 HB3 -0.86 0.12 0.39 -0.04 1.80 1.42 1ma6A5 ARG 5 HG2 0.26 -0.01 -0.12 -0.04 1.67 1.76 1ma6A5 ARG 5 HG3 0.26 0.12 -0.95 -0.04 1.67 1.07 1ma6A5 ARG 5 HD2 0.08 -0.24 -0.10 -0.04 3.22 2.91 1ma6A5 ARG 5 HD3 0.50 0.01 -0.07 -0.04 3.22 3.61 1ma6A5 VAL 6 H 0.12 0.46 0.13 -0.55 8.24 8.40 1ma6A5 VAL 6 HA 0.19 -0.00 0.43 -0.75 4.13 3.99 1ma6A5 VAL 6 HB 0.12 -0.02 0.09 -0.04 2.12 2.27 1ma6A5 VAL 6 HG13 0.04 0.05 -0.32 -0.04 0.97 0.70 1ma6A5 VAL 6 HG23 0.09 0.01 0.08 -0.04 0.95 1.09 1ma6A5 TYR 7 H 0.47 -0.03 -0.04 -0.55 8.29 8.14 1ma6A5 TYR 7 HA 0.07 0.16 0.65 -0.75 4.56 4.68 1ma6A5 TYR 7 HB2 0.04 -0.03 0.15 -0.04 3.06 3.18 1ma6A5 TYR 7 HB3 0.04 0.25 -0.17 -0.04 2.98 3.06 1ma6A5 TYR 7 HD2 0.08 -0.02 -0.14 -0.04 7.15 7.03 1ma6A5 TYR 7 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.74 1ma6A5 TYR 8 H 0.40 0.09 0.21 -0.55 8.29 8.44 1ma6A5 TYR 8 HA -0.01 0.14 0.49 -0.75 4.56 4.43 1ma6A5 TYR 8 HB2 -0.32 0.26 -0.03 -0.04 3.06 2.93 1ma6A5 TYR 8 HB3 0.10 -0.03 -0.16 -0.04 2.98 2.84 1ma6A5 TYR 8 HD2 -0.13 0.12 -0.01 -0.04 7.15 7.10 1ma6A5 TYR 8 HE2 -0.13 0.12 -0.07 -0.04 6.85 6.72 1ma6A5 ARG 9 H -1.54 -0.05 0.23 -0.55 8.46 6.55 1ma6A5 ARG 9 HA -0.30 0.31 0.76 -0.75 4.34 4.36 1ma6A5 ARG 9 HB2 -0.15 0.01 0.06 -0.04 1.90 1.78 1ma6A5 ARG 9 HB3 -0.13 0.12 -0.13 -0.04 1.80 1.63 1ma6A5 ARG 9 HG2 -0.14 0.05 -0.09 -0.04 1.67 1.44 1ma6A5 ARG 9 HG3 -0.41 -0.16 0.08 -0.04 1.67 1.14 1ma6A5 ARG 9 HD2 -0.14 0.01 -0.14 -0.04 3.22 2.91 1ma6A5 ARG 9 HD3 -0.08 0.01 -0.08 -0.04 3.22 3.03 1ma6A5 GLY 10 H -1.78 -0.05 0.20 -0.55 8.43 6.25 1ma6A5 GLY 10 HA2 -0.21 0.10 0.31 -0.51 4.01 3.71 1ma6A5 GLY 10 HA3 -0.14 0.07 0.34 -0.51 4.01 3.77 1ma6A5 ILE 11 H -0.42 -0.03 -1.03 -0.55 8.25 6.21 1ma6A5 ILE 11 HA 0.09 0.07 0.28 -0.75 4.18 3.87 1ma6A5 ILE 11 HB -0.34 -0.06 0.08 -0.04 1.89 1.52 1ma6A5 ILE 11 HG12 -0.49 0.04 -0.04 -0.04 1.49 0.96 1ma6A5 ILE 11 HG13 -0.05 -0.10 -0.10 -0.04 1.21 0.92 1ma6A5 ILE 11 HG23 -0.50 -0.00 -0.12 -0.04 0.93 0.26 1ma6A5 ILE 11 HD13 -2.24 0.02 -0.03 -0.04 0.88 -1.42 1ma6A5 TYR 12 H 0.02 0.25 -0.06 -0.55 8.29 7.95 1ma6A5 TYR 12 HA -0.05 -0.11 0.30 -0.75 4.56 3.94 1ma6A5 TYR 12 HB2 -0.05 0.23 -0.46 -0.04 3.06 2.74 1ma6A5 TYR 12 HB3 -0.04 0.10 0.25 -0.04 2.98 3.25 1ma6A5 TYR 12 HD2 -0.12 0.05 0.02 -0.04 7.15 7.06 1ma6A5 TYR 12 HE2 -0.11 0.13 0.01 -0.04 6.85 6.84 1ma6A5 TYR 13 H 0.14 0.01 -0.23 -0.55 8.29 7.66 1ma6A5 TYR 13 HA 0.12 0.18 0.33 -0.75 4.56 4.43 1ma6A5 TYR 13 HB2 0.31 0.07 0.03 -0.04 3.06 3.42 1ma6A5 TYR 13 HB3 -0.02 -0.06 0.03 -0.04 2.98 2.90 1ma6A5 TYR 13 HD2 0.12 -0.01 -0.09 -0.04 7.15 7.12 1ma6A5 TYR 13 HE2 0.08 0.05 -0.04 -0.04 6.85 6.90 1ma6A5 ARG 14 H -0.72 -0.10 -0.10 -0.55 8.46 6.99 1ma6A5 ARG 14 HA -0.37 0.29 0.83 -0.75 4.34 4.33 1ma6A5 ARG 14 HB2 -0.43 0.05 0.04 -0.04 1.90 1.51 1ma6A5 ARG 14 HB3 -1.49 0.01 -0.08 -0.04 1.80 0.21 1ma6A5 ARG 14 HG2 -0.50 0.03 -0.04 -0.04 1.67 1.13 1ma6A5 ARG 14 HG3 -0.70 -0.17 0.00 -0.04 1.67 0.76 1ma6A5 ARG 14 HD2 -0.25 0.07 -0.49 -0.04 3.22 2.51 1ma6A5 ARG 14 HD3 -0.14 0.01 -0.09 -0.04 3.22 2.97 1ma6A5 ARG 15 H -0.38 -0.18 -0.14 -0.55 8.46 7.21 1ma6A5 ARG 15 HA -0.28 0.06 0.31 -0.75 4.34 3.69 1ma6A5 ARG 15 HB2 -0.99 -0.09 0.11 -0.04 1.90 0.90 1ma6A5 ARG 15 HB3 -0.92 0.07 -0.07 -0.04 1.80 0.84 1ma6A5 ARG 15 HG2 -0.08 0.06 0.00 -0.04 1.67 1.61 1ma6A5 ARG 15 HG3 -0.16 0.02 0.04 -0.04 1.67 1.53 1ma6A5 ARG 15 HD2 -0.03 0.08 0.06 -0.04 3.22 3.29 1ma6A5 ARG 15 HD3 -0.11 -0.25 0.10 -0.04 3.22 2.92 1ma6A5 TYR 16 H -1.42 0.12 -0.14 -0.55 8.29 6.30 1ma6A5 TYR 16 HA -0.12 0.06 0.32 -0.75 4.56 4.06 1ma6A5 TYR 16 HB2 -0.22 0.22 -0.57 -0.04 3.06 2.45 1ma6A5 TYR 16 HB3 -0.10 -0.02 0.10 -0.04 2.98 2.92 1ma6A5 TYR 16 HD2 -0.07 0.01 -0.15 -0.04 7.15 6.91 1ma6A5 TYR 16 HE2 0.01 0.00 -0.01 -0.04 6.85 6.81 1ma6A5 ARG 17 H -0.03 0.78 0.21 -0.55 8.46 8.88 1ma6A5 ARG 17 HA 0.08 0.07 0.21 -0.75 4.34 3.95 1ma6A5 ARG 17 HB2 -0.02 0.07 0.08 -0.04 1.90 1.99 1ma6A5 ARG 17 HB3 0.02 -0.03 0.06 -0.04 1.80 1.81 1ma6A5 ARG 17 HG2 0.01 -0.03 0.04 -0.04 1.67 1.64 1ma6A5 ARG 17 HG3 0.04 -0.02 0.02 -0.04 1.67 1.68 1ma6A5 ARG 17 HD2 -0.03 0.26 0.19 -0.04 3.22 3.59 1ma6A5 ARG 17 HD3 -0.03 -0.05 0.06 -0.04 3.22 3.16