============================================================================= 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 -2.632 2.535 0.199 -99.200 -91.000 TRP6 2 1.020 -1.752 4.282 1.497 -99.200 -91.000 TYR 3 0.840 -5.713 3.266 1.816 -99.200 -91.000 PHE 4 1.000 -4.190 7.512 3.713 -99.200 -91.000 TYR 7 0.840 1.602 6.879 0.030 -99.200 -91.000 TYR 8 0.840 3.362 -0.278 -1.928 -99.200 -91.000 TYR 12 0.840 -4.198 -9.639 0.272 -99.200 -91.000 TYR 13 0.840 -3.682 -1.456 6.035 -99.200 -91.000 TYR 16 0.840 -9.717 -10.675 4.822 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma6A9 LYS 1 HA 0.16 -0.19 0.27 -0.75 4.32 3.80 1ma6A9 LYS 1 HB2 0.10 0.05 0.05 -0.04 1.87 2.03 1ma6A9 LYS 1 HB3 0.13 0.04 -0.04 -0.04 1.79 1.88 1ma6A9 LYS 1 HG2 0.07 0.01 0.04 -0.04 1.46 1.54 1ma6A9 LYS 1 HG3 0.06 0.03 -0.02 -0.04 1.46 1.49 1ma6A9 LYS 1 HD2 0.09 -0.04 0.09 -0.04 1.69 1.79 1ma6A9 LYS 1 HD3 0.05 0.01 0.03 -0.04 1.68 1.73 1ma6A9 LYS 1 HE2 0.05 -0.11 0.13 -0.04 2.99 3.02 1ma6A9 LYS 1 HE3 0.06 0.20 0.08 -0.04 2.99 3.29 1ma6A9 TRP 2 H 0.34 -0.02 0.11 -0.55 7.97 7.85 1ma6A9 TRP 2 HA 0.11 -0.06 0.32 -0.75 4.62 4.24 1ma6A9 TRP 2 HB2 -0.00 0.04 -0.03 -0.04 3.23 3.19 1ma6A9 TRP 2 HB3 -0.24 -0.02 0.21 -0.04 3.23 3.14 1ma6A9 TRP 2 HD1 0.12 -0.03 0.05 -0.04 7.22 7.32 1ma6A9 TRP 2 HE1 0.30 -0.03 0.01 -0.04 10.20 10.44 1ma6A9 TRP 2 HE3 -0.80 -0.12 0.04 -0.04 7.59 6.67 1ma6A9 TRP 2 HZ2 0.27 0.05 -0.01 -0.04 7.44 7.71 1ma6A9 TRP 2 HZ3 -1.24 0.10 -0.04 -0.04 7.13 5.90 1ma6A9 TRP 2 HH2 0.25 0.09 -0.03 -0.04 7.19 7.46 1ma6A9 TYR 3 H -1.01 -0.12 0.17 -0.55 8.29 6.78 1ma6A9 TYR 3 HA -0.03 0.42 0.92 -0.75 4.56 5.13 1ma6A9 TYR 3 HB2 -0.23 -0.20 0.25 -0.04 3.06 2.83 1ma6A9 TYR 3 HB3 -0.20 0.17 -0.00 -0.04 2.98 2.91 1ma6A9 TYR 3 HD2 -0.66 0.03 -0.11 -0.04 7.15 6.37 1ma6A9 TYR 3 HE2 -0.57 -0.02 0.00 -0.04 6.85 6.22 1ma6A9 PHE 4 H 0.38 0.15 0.15 -0.55 8.34 8.46 1ma6A9 PHE 4 HA -0.05 0.11 0.34 -0.75 4.62 4.27 1ma6A9 PHE 4 HB2 -0.04 0.07 0.07 -0.04 3.15 3.21 1ma6A9 PHE 4 HB3 -0.04 0.02 0.15 -0.04 3.06 3.14 1ma6A9 PHE 4 HD2 -0.34 -0.15 -0.01 -0.04 7.28 6.74 1ma6A9 PHE 4 HE2 -1.42 -0.01 -0.01 -0.04 7.38 5.90 1ma6A9 PHE 4 HZ 0.16 0.02 -0.02 -0.04 7.32 7.45 1ma6A9 ARG 5 H -0.35 -0.26 -0.62 -0.55 8.46 6.69 1ma6A9 ARG 5 HA -0.24 0.29 0.96 -0.75 4.34 4.59 1ma6A9 ARG 5 HB2 -1.22 -0.12 -0.07 -0.04 1.90 0.45 1ma6A9 ARG 5 HB3 -0.46 0.07 0.02 -0.04 1.80 1.39 1ma6A9 ARG 5 HG2 -2.71 -0.18 -0.15 -0.04 1.67 -1.41 1ma6A9 ARG 5 HG3 -0.77 0.01 -0.07 -0.04 1.67 0.80 1ma6A9 ARG 5 HD2 -1.03 -0.03 -0.17 -0.04 3.22 1.96 1ma6A9 ARG 5 HD3 -0.33 0.01 -0.08 -0.04 3.22 2.79 1ma6A9 VAL 6 H 0.07 -0.25 -0.03 -0.55 8.24 7.48 1ma6A9 VAL 6 HA 0.25 -0.16 0.20 -0.75 4.13 3.66 1ma6A9 VAL 6 HB 0.11 0.26 0.04 -0.04 2.12 2.48 1ma6A9 VAL 6 HG13 0.02 0.03 -0.38 -0.04 0.97 0.61 1ma6A9 VAL 6 HG23 0.09 -0.05 0.04 -0.04 0.95 0.99 1ma6A9 TYR 7 H -0.08 -0.13 -0.12 -0.55 8.29 7.41 1ma6A9 TYR 7 HA 0.00 0.27 0.80 -0.75 4.56 4.88 1ma6A9 TYR 7 HB2 -0.05 -0.02 0.11 -0.04 3.06 3.06 1ma6A9 TYR 7 HB3 -0.00 0.20 -0.12 -0.04 2.98 3.01 1ma6A9 TYR 7 HD2 -0.17 0.08 -0.25 -0.04 7.15 6.77 1ma6A9 TYR 7 HE2 -0.76 -0.01 -0.07 -0.04 6.85 5.97 1ma6A9 TYR 8 H 0.17 -0.01 0.03 -0.55 8.29 7.93 1ma6A9 TYR 8 HA -0.07 0.28 0.84 -0.75 4.56 4.86 1ma6A9 TYR 8 HB2 -0.26 0.07 -0.16 -0.04 3.06 2.66 1ma6A9 TYR 8 HB3 -0.50 -0.13 -0.06 -0.04 2.98 2.24 1ma6A9 TYR 8 HD2 -0.17 -0.08 -0.32 -0.04 7.15 6.54 1ma6A9 TYR 8 HE2 -0.06 0.18 -0.46 -0.04 6.85 6.48 1ma6A9 ARG 9 H -1.35 0.25 0.06 -0.55 8.46 6.87 1ma6A9 ARG 9 HA 0.01 0.11 0.97 -0.75 4.34 4.68 1ma6A9 ARG 9 HB2 -0.09 0.03 -0.02 -0.04 1.90 1.78 1ma6A9 ARG 9 HB3 -0.12 0.07 -0.10 -0.04 1.80 1.61 1ma6A9 ARG 9 HG2 -0.23 0.04 0.00 -0.04 1.67 1.44 1ma6A9 ARG 9 HG3 -0.64 -0.07 0.17 -0.04 1.67 1.08 1ma6A9 ARG 9 HD2 -0.14 0.01 -0.03 -0.04 3.22 3.02 1ma6A9 ARG 9 HD3 -0.14 0.01 0.01 -0.04 3.22 3.06 1ma6A9 GLY 10 H 0.17 0.12 0.08 -0.55 8.43 8.25 1ma6A9 GLY 10 HA2 0.20 -0.08 0.40 -0.51 4.01 4.02 1ma6A9 GLY 10 HA3 0.13 0.16 0.40 -0.51 4.01 4.19 1ma6A9 ILE 11 H 0.29 -0.06 0.13 -0.55 8.25 8.06 1ma6A9 ILE 11 HA 0.15 0.36 0.88 -0.75 4.18 4.81 1ma6A9 ILE 11 HB 0.27 -0.21 0.07 -0.04 1.89 1.98 1ma6A9 ILE 11 HG12 -1.18 0.13 -0.15 -0.04 1.49 0.24 1ma6A9 ILE 11 HG13 0.14 -0.10 -0.49 -0.04 1.21 0.72 1ma6A9 ILE 11 HG23 -0.02 0.04 -0.01 -0.04 0.93 0.90 1ma6A9 ILE 11 HD13 -0.48 -0.01 -0.07 -0.04 0.88 0.29 1ma6A9 TYR 12 H 0.33 -0.06 0.13 -0.55 8.29 8.15 1ma6A9 TYR 12 HA 0.15 -0.00 0.28 -0.75 4.56 4.23 1ma6A9 TYR 12 HB2 0.11 -0.02 -0.23 -0.04 3.06 2.88 1ma6A9 TYR 12 HB3 0.10 0.28 0.10 -0.04 2.98 3.42 1ma6A9 TYR 12 HD2 0.08 -0.02 0.01 -0.04 7.15 7.18 1ma6A9 TYR 12 HE2 0.06 0.04 -0.05 -0.04 6.85 6.87 1ma6A9 TYR 13 H 0.35 -0.10 -0.45 -0.55 8.29 7.55 1ma6A9 TYR 13 HA 0.02 0.24 0.50 -0.75 4.56 4.57 1ma6A9 TYR 13 HB2 0.12 0.12 0.02 -0.04 3.06 3.28 1ma6A9 TYR 13 HB3 0.29 -0.15 0.10 -0.04 2.98 3.18 1ma6A9 TYR 13 HD2 0.32 -0.01 -0.02 -0.04 7.15 7.40 1ma6A9 TYR 13 HE2 0.15 0.01 -0.04 -0.04 6.85 6.93 1ma6A9 ARG 14 H 0.00 0.05 0.02 -0.55 8.46 7.98 1ma6A9 ARG 14 HA -0.42 0.26 0.73 -0.75 4.34 4.15 1ma6A9 ARG 14 HB2 -0.56 -0.10 0.09 -0.04 1.90 1.30 1ma6A9 ARG 14 HB3 -0.41 0.07 0.16 -0.04 1.80 1.58 1ma6A9 ARG 14 HG2 -0.44 0.09 0.06 -0.04 1.67 1.34 1ma6A9 ARG 14 HG3 -0.98 0.02 -0.04 -0.04 1.67 0.64 1ma6A9 ARG 14 HD2 -0.40 0.04 0.01 -0.04 3.22 2.83 1ma6A9 ARG 14 HD3 -0.49 -0.04 -0.00 -0.04 3.22 2.65 1ma6A9 ARG 15 H -0.01 0.08 -0.85 -0.55 8.46 7.13 1ma6A9 ARG 15 HA 0.06 0.23 0.67 -0.75 4.34 4.54 1ma6A9 ARG 15 HB2 0.23 -0.14 -0.01 -0.04 1.90 1.94 1ma6A9 ARG 15 HB3 0.33 0.01 -0.06 -0.04 1.80 2.03 1ma6A9 ARG 15 HG2 0.16 0.07 0.06 -0.04 1.67 1.91 1ma6A9 ARG 15 HG3 0.24 -0.05 -0.00 -0.04 1.67 1.82 1ma6A9 ARG 15 HD2 0.38 -0.01 -0.09 -0.04 3.22 3.45 1ma6A9 ARG 15 HD3 0.50 0.06 -0.52 -0.04 3.22 3.23 1ma6A9 TYR 16 H -0.04 0.13 -0.20 -0.55 8.29 7.62 1ma6A9 TYR 16 HA -0.04 0.03 0.31 -0.75 4.56 4.11 1ma6A9 TYR 16 HB2 -0.30 0.06 0.11 -0.04 3.06 2.89 1ma6A9 TYR 16 HB3 -0.15 0.00 0.02 -0.04 2.98 2.81 1ma6A9 TYR 16 HD2 -0.03 0.00 0.03 -0.04 7.15 7.10 1ma6A9 TYR 16 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.79 1ma6A9 ARG 17 H -0.08 0.16 -0.71 -0.55 8.46 7.28 1ma6A9 ARG 17 HA -0.17 0.19 0.28 -0.75 4.34 3.88 1ma6A9 ARG 17 HB2 -0.23 0.01 0.03 -0.04 1.90 1.66 1ma6A9 ARG 17 HB3 -0.57 0.12 -0.30 -0.04 1.80 1.01 1ma6A9 ARG 17 HG2 -0.16 0.01 -0.04 -0.04 1.67 1.44 1ma6A9 ARG 17 HG3 -0.21 0.01 -0.08 -0.04 1.67 1.36 1ma6A9 ARG 17 HD2 -0.23 -0.06 -0.33 -0.04 3.22 2.56 1ma6A9 ARG 17 HD3 -0.11 -0.01 -0.11 -0.04 3.22 2.94