============================================================================= 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 -3.308 2.058 1.162 -99.200 -91.000 TRP6 2 1.020 -1.925 3.936 0.766 -99.200 -91.000 TYR 3 0.840 -6.947 4.021 1.936 -99.200 -91.000 PHE 4 1.000 -5.411 7.767 3.718 -99.200 -91.000 TYR 7 0.840 2.277 6.780 -0.195 -99.200 -91.000 TYR 8 0.840 3.379 -0.476 -3.108 -99.200 -91.000 TYR 12 0.840 -4.993 -6.323 1.174 -99.200 -91.000 TYR 13 0.840 -1.061 1.119 7.104 -99.200 -91.000 TYR 16 0.840 -8.991 -6.090 9.355 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma6A15 LYS 1 HA 0.06 -0.21 0.20 -0.75 4.32 3.62 1ma6A15 LYS 1 HB2 -0.14 0.03 -0.57 -0.04 1.87 1.15 1ma6A15 LYS 1 HB3 -0.01 0.16 0.01 -0.04 1.79 1.91 1ma6A15 LYS 1 HG2 0.06 -0.23 -0.38 -0.04 1.46 0.86 1ma6A15 LYS 1 HG3 -0.00 0.23 -0.30 -0.04 1.46 1.35 1ma6A15 LYS 1 HD2 0.06 0.00 -0.06 -0.04 1.69 1.65 1ma6A15 LYS 1 HD3 0.05 0.12 -0.16 -0.04 1.68 1.64 1ma6A15 LYS 1 HE2 -0.00 0.05 -0.07 -0.04 2.99 2.93 1ma6A15 LYS 1 HE3 -0.04 -0.00 -0.07 -0.04 2.99 2.84 1ma6A15 TRP 2 H 0.03 0.10 0.09 -0.55 7.97 7.64 1ma6A15 TRP 2 HA -0.06 0.14 0.45 -0.75 4.62 4.40 1ma6A15 TRP 2 HB2 -0.52 0.04 -0.05 -0.04 3.23 2.66 1ma6A15 TRP 2 HB3 -0.20 0.06 0.14 -0.04 3.23 3.19 1ma6A15 TRP 2 HD1 -0.10 -0.03 0.05 -0.04 7.22 7.10 1ma6A15 TRP 2 HE1 0.33 -0.08 0.01 -0.04 10.20 10.43 1ma6A15 TRP 2 HE3 0.04 -0.07 -0.08 -0.04 7.59 7.44 1ma6A15 TRP 2 HZ2 0.26 0.04 -0.04 -0.04 7.44 7.66 1ma6A15 TRP 2 HZ3 -0.71 0.22 -0.77 -0.04 7.13 5.83 1ma6A15 TRP 2 HH2 -0.64 0.14 -0.08 -0.04 7.19 6.57 1ma6A15 TYR 3 H 0.86 0.00 -0.08 -0.55 8.29 8.52 1ma6A15 TYR 3 HA 0.09 0.30 0.61 -0.75 4.56 4.80 1ma6A15 TYR 3 HB2 0.02 -0.00 0.15 -0.04 3.06 3.19 1ma6A15 TYR 3 HB3 0.03 0.24 -0.10 -0.04 2.98 3.11 1ma6A15 TYR 3 HD2 -0.38 0.04 0.04 -0.04 7.15 6.80 1ma6A15 TYR 3 HE2 -1.64 0.02 -0.03 -0.04 6.85 5.16 1ma6A15 PHE 4 H -0.02 0.19 0.10 -0.55 8.34 8.06 1ma6A15 PHE 4 HA -0.17 0.11 0.33 -0.75 4.62 4.14 1ma6A15 PHE 4 HB2 -0.27 0.06 0.15 -0.04 3.15 3.05 1ma6A15 PHE 4 HB3 -0.37 0.02 0.14 -0.04 3.06 2.80 1ma6A15 PHE 4 HD2 -1.28 -0.08 -0.00 -0.04 7.28 5.88 1ma6A15 PHE 4 HE2 -0.98 -0.01 -0.06 -0.04 7.38 6.30 1ma6A15 PHE 4 HZ -0.34 0.01 -0.06 -0.04 7.32 6.89 1ma6A15 ARG 5 H -0.59 -0.12 -0.96 -0.55 8.46 6.24 1ma6A15 ARG 5 HA -0.22 0.22 0.55 -0.75 4.34 4.14 1ma6A15 ARG 5 HB2 -0.35 -0.03 0.13 -0.04 1.90 1.61 1ma6A15 ARG 5 HB3 -0.43 0.12 0.05 -0.04 1.80 1.50 1ma6A15 ARG 5 HG2 -2.27 0.09 -0.30 -0.04 1.67 -0.85 1ma6A15 ARG 5 HG3 -2.59 -0.21 -0.36 -0.04 1.67 -1.53 1ma6A15 ARG 5 HD2 -0.38 0.02 -0.07 -0.04 3.22 2.75 1ma6A15 ARG 5 HD3 -0.74 0.05 -0.08 -0.04 3.22 2.40 1ma6A15 VAL 6 H 0.01 0.55 0.02 -0.55 8.24 8.26 1ma6A15 VAL 6 HA 0.41 -0.18 0.37 -0.75 4.13 3.97 1ma6A15 VAL 6 HB 0.18 -0.06 -0.05 -0.04 2.12 2.15 1ma6A15 VAL 6 HG13 0.33 0.02 -0.41 -0.04 0.97 0.87 1ma6A15 VAL 6 HG23 0.09 0.02 -0.03 -0.04 0.95 0.99 1ma6A15 TYR 7 H -0.24 -0.02 0.25 -0.55 8.29 7.73 1ma6A15 TYR 7 HA 0.07 0.19 0.64 -0.75 4.56 4.71 1ma6A15 TYR 7 HB2 0.06 -0.02 0.18 -0.04 3.06 3.25 1ma6A15 TYR 7 HB3 0.08 0.10 -0.09 -0.04 2.98 3.03 1ma6A15 TYR 7 HD2 0.07 -0.01 -0.25 -0.04 7.15 6.92 1ma6A15 TYR 7 HE2 0.03 -0.06 -0.02 -0.04 6.85 6.76 1ma6A15 TYR 8 H 0.05 -0.03 0.07 -0.55 8.29 7.83 1ma6A15 TYR 8 HA 0.04 0.24 0.82 -0.75 4.56 4.90 1ma6A15 TYR 8 HB2 0.07 0.13 -0.01 -0.04 3.06 3.21 1ma6A15 TYR 8 HB3 -0.12 -0.08 0.08 -0.04 2.98 2.81 1ma6A15 TYR 8 HD2 -0.20 0.01 0.01 -0.04 7.15 6.94 1ma6A15 TYR 8 HE2 -0.09 -0.22 -0.07 -0.04 6.85 6.43 1ma6A15 ARG 9 H -0.40 -0.02 0.16 -0.55 8.46 7.65 1ma6A15 ARG 9 HA -0.30 0.07 0.25 -0.75 4.34 3.61 1ma6A15 ARG 9 HB2 -0.36 -0.04 0.26 -0.04 1.90 1.72 1ma6A15 ARG 9 HB3 -0.33 0.22 0.49 -0.04 1.80 2.13 1ma6A15 ARG 9 HG2 -0.46 0.10 -0.15 -0.04 1.67 1.12 1ma6A15 ARG 9 HG3 -2.02 -0.24 -0.69 -0.04 1.67 -1.32 1ma6A15 ARG 9 HD2 -0.30 -0.00 -0.08 -0.04 3.22 2.80 1ma6A15 ARG 9 HD3 -0.58 -0.07 -0.12 -0.04 3.22 2.42 1ma6A15 GLY 10 H -0.15 0.15 0.06 -0.55 8.43 7.95 1ma6A15 GLY 10 HA2 -0.07 0.10 0.34 -0.51 4.01 3.88 1ma6A15 GLY 10 HA3 0.12 0.15 0.58 -0.51 4.01 4.35 1ma6A15 ILE 11 H 0.33 0.25 0.03 -0.55 8.25 8.31 1ma6A15 ILE 11 HA -0.09 0.11 0.40 -0.75 4.18 3.85 1ma6A15 ILE 11 HB -0.26 -0.08 0.45 -0.04 1.89 1.97 1ma6A15 ILE 11 HG12 -0.52 0.09 -0.05 -0.04 1.49 0.98 1ma6A15 ILE 11 HG13 -0.19 -0.19 -0.46 -0.04 1.21 0.33 1ma6A15 ILE 11 HG23 0.15 0.03 0.02 -0.04 0.93 1.10 1ma6A15 ILE 11 HD13 -2.47 -0.01 0.00 -0.04 0.88 -1.65 1ma6A15 TYR 12 H -0.05 0.74 0.22 -0.55 8.29 8.65 1ma6A15 TYR 12 HA 0.07 -0.03 0.36 -0.75 4.56 4.20 1ma6A15 TYR 12 HB2 0.02 -0.04 -0.45 -0.04 3.06 2.55 1ma6A15 TYR 12 HB3 0.02 0.10 0.18 -0.04 2.98 3.24 1ma6A15 TYR 12 HD2 0.00 -0.07 0.02 -0.04 7.15 7.07 1ma6A15 TYR 12 HE2 0.01 0.02 -0.00 -0.04 6.85 6.83 1ma6A15 TYR 13 H 0.32 0.00 -0.31 -0.55 8.29 7.75 1ma6A15 TYR 13 HA 0.12 0.22 0.53 -0.75 4.56 4.67 1ma6A15 TYR 13 HB2 0.11 0.07 0.05 -0.04 3.06 3.26 1ma6A15 TYR 13 HB3 0.16 -0.07 0.02 -0.04 2.98 3.04 1ma6A15 TYR 13 HD2 0.34 -0.02 -0.08 -0.04 7.15 7.36 1ma6A15 TYR 13 HE2 0.30 0.01 -0.07 -0.04 6.85 7.05 1ma6A15 ARG 14 H -0.11 -0.03 -0.06 -0.55 8.46 7.70 1ma6A15 ARG 14 HA -0.12 0.26 0.69 -0.75 4.34 4.41 1ma6A15 ARG 14 HB2 -0.21 0.05 0.11 -0.04 1.90 1.82 1ma6A15 ARG 14 HB3 -1.18 0.04 -0.17 -0.04 1.80 0.45 1ma6A15 ARG 14 HG2 -0.78 -0.08 -0.06 -0.04 1.67 0.70 1ma6A15 ARG 14 HG3 -0.07 0.04 -0.22 -0.04 1.67 1.37 1ma6A15 ARG 14 HD2 -0.02 0.02 -0.04 -0.04 3.22 3.15 1ma6A15 ARG 14 HD3 0.09 -0.04 -0.05 -0.04 3.22 3.18 1ma6A15 ARG 15 H 0.08 0.00 -0.24 -0.55 8.46 7.75 1ma6A15 ARG 15 HA -0.10 0.07 0.42 -0.75 4.34 3.97 1ma6A15 ARG 15 HB2 -0.24 -0.16 0.16 -0.04 1.90 1.62 1ma6A15 ARG 15 HB3 -0.29 0.19 0.06 -0.04 1.80 1.71 1ma6A15 ARG 15 HG2 -0.37 0.12 0.03 -0.04 1.67 1.41 1ma6A15 ARG 15 HG3 -0.17 -0.07 0.07 -0.04 1.67 1.46 1ma6A15 ARG 15 HD2 -0.24 -0.02 0.12 -0.04 3.22 3.03 1ma6A15 ARG 15 HD3 -1.30 -0.05 0.09 -0.04 3.22 1.91 1ma6A15 TYR 16 H 0.23 0.03 -0.07 -0.55 8.29 7.93 1ma6A15 TYR 16 HA 0.12 0.04 0.23 -0.75 4.56 4.20 1ma6A15 TYR 16 HB2 0.02 0.05 -0.57 -0.04 3.06 2.52 1ma6A15 TYR 16 HB3 0.01 0.03 0.11 -0.04 2.98 3.08 1ma6A15 TYR 16 HD2 0.03 0.02 -0.01 -0.04 7.15 7.15 1ma6A15 TYR 16 HE2 0.02 0.01 -0.00 -0.04 6.85 6.84 1ma6A15 ARG 17 H 0.25 0.11 0.05 -0.55 8.46 8.32 1ma6A15 ARG 17 HA 0.11 0.06 0.15 -0.75 4.34 3.91 1ma6A15 ARG 17 HB2 -0.05 0.04 0.07 -0.04 1.90 1.92 1ma6A15 ARG 17 HB3 0.00 0.02 0.07 -0.04 1.80 1.86 1ma6A15 ARG 17 HG2 -0.03 0.02 0.04 -0.04 1.67 1.65 1ma6A15 ARG 17 HG3 0.07 -0.06 0.07 -0.04 1.67 1.72 1ma6A15 ARG 17 HD2 -0.20 0.02 0.03 -0.04 3.22 3.03 1ma6A15 ARG 17 HD3 -0.51 0.00 0.03 -0.04 3.22 2.71