============================================================================= 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 -5.379 0.792 -0.215 -99.200 -91.000 TRP6 2 1.020 -7.654 1.217 0.238 -99.200 -91.000 TYR 3 0.840 -6.795 3.761 1.939 -99.200 -91.000 PHE 4 1.000 -4.603 6.940 3.492 -99.200 -91.000 TYR 7 0.840 3.187 5.177 -0.543 -99.200 -91.000 TYR 8 0.840 3.220 -0.343 -3.702 -99.200 -91.000 TYR 12 0.840 1.401 -9.124 0.864 -99.200 -91.000 TYR 13 0.840 -2.755 -1.102 4.495 -99.200 -91.000 TYR 16 0.840 -5.036 -12.820 4.524 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma6A20 LYS 1 HA 0.37 -0.10 0.25 -0.75 4.32 4.08 1ma6A20 LYS 1 HB2 0.53 -0.06 -0.05 -0.04 1.87 2.25 1ma6A20 LYS 1 HB3 0.64 -0.05 0.09 -0.04 1.79 2.43 1ma6A20 LYS 1 HG2 0.10 0.03 0.05 -0.04 1.46 1.60 1ma6A20 LYS 1 HG3 0.53 0.08 0.02 -0.04 1.46 2.04 1ma6A20 LYS 1 HD2 0.09 0.00 0.04 -0.04 1.69 1.78 1ma6A20 LYS 1 HD3 0.42 -0.09 0.07 -0.04 1.68 2.03 1ma6A20 LYS 1 HE2 0.07 0.02 0.02 -0.04 2.99 3.05 1ma6A20 LYS 1 HE3 -0.00 0.06 0.01 -0.04 2.99 3.02 1ma6A20 TRP 2 H 0.70 -0.04 0.18 -0.55 7.97 8.27 1ma6A20 TRP 2 HA 0.12 0.09 0.42 -0.75 4.62 4.49 1ma6A20 TRP 2 HB2 0.05 0.17 0.02 -0.04 3.23 3.42 1ma6A20 TRP 2 HB3 0.08 -0.18 0.21 -0.04 3.23 3.31 1ma6A20 TRP 2 HD1 0.32 -0.15 0.14 -0.04 7.22 7.49 1ma6A20 TRP 2 HE1 0.28 0.03 0.01 -0.04 10.20 10.49 1ma6A20 TRP 2 HE3 -0.07 0.08 -0.15 -0.04 7.59 7.41 1ma6A20 TRP 2 HZ2 -0.84 0.04 -0.00 -0.04 7.44 6.59 1ma6A20 TRP 2 HZ3 -0.16 0.06 -0.03 -0.04 7.13 6.96 1ma6A20 TRP 2 HH2 -0.46 0.06 -0.00 -0.04 7.19 6.75 1ma6A20 TYR 3 H -0.52 -0.18 -0.68 -0.55 8.29 6.36 1ma6A20 TYR 3 HA -0.08 0.28 0.83 -0.75 4.56 4.83 1ma6A20 TYR 3 HB2 -0.37 -0.02 0.18 -0.04 3.06 2.82 1ma6A20 TYR 3 HB3 -0.72 0.05 0.02 -0.04 2.98 2.29 1ma6A20 TYR 3 HD2 -0.88 -0.02 -0.10 -0.04 7.15 6.11 1ma6A20 TYR 3 HE2 -0.12 0.00 -0.01 -0.04 6.85 6.69 1ma6A20 PHE 4 H -0.25 0.08 0.10 -0.55 8.34 7.72 1ma6A20 PHE 4 HA -0.19 0.07 0.33 -0.75 4.62 4.07 1ma6A20 PHE 4 HB2 -0.27 0.06 0.05 -0.04 3.15 2.96 1ma6A20 PHE 4 HB3 -0.45 -0.01 0.14 -0.04 3.06 2.69 1ma6A20 PHE 4 HD2 -0.72 -0.10 -0.10 -0.04 7.28 6.32 1ma6A20 PHE 4 HE2 -0.24 -0.03 -0.02 -0.04 7.38 7.06 1ma6A20 PHE 4 HZ -0.15 0.01 -0.01 -0.04 7.32 7.12 1ma6A20 ARG 5 H -0.32 -0.07 -0.35 -0.55 8.46 7.16 1ma6A20 ARG 5 HA -0.25 0.17 0.88 -0.75 4.34 4.39 1ma6A20 ARG 5 HB2 0.06 0.08 0.06 -0.04 1.90 2.06 1ma6A20 ARG 5 HB3 -0.31 -0.01 0.10 -0.04 1.80 1.54 1ma6A20 ARG 5 HG2 -1.68 -0.13 0.04 -0.04 1.67 -0.15 1ma6A20 ARG 5 HG3 -0.62 -0.02 0.03 -0.04 1.67 1.01 1ma6A20 ARG 5 HD2 -2.41 -0.05 -0.06 -0.04 3.22 0.66 1ma6A20 ARG 5 HD3 -0.71 0.01 -0.02 -0.04 3.22 2.46 1ma6A20 VAL 6 H 0.05 0.46 0.14 -0.55 8.24 8.34 1ma6A20 VAL 6 HA 0.10 -0.17 -0.06 -0.75 4.13 3.24 1ma6A20 VAL 6 HB 0.08 0.13 -0.05 -0.04 2.12 2.24 1ma6A20 VAL 6 HG13 0.02 0.02 -0.54 -0.04 0.97 0.42 1ma6A20 VAL 6 HG23 0.04 -0.04 0.04 -0.04 0.95 0.95 1ma6A20 TYR 7 H 0.30 0.05 -0.73 -0.55 8.29 7.37 1ma6A20 TYR 7 HA 0.01 0.17 0.50 -0.75 4.56 4.50 1ma6A20 TYR 7 HB2 0.01 -0.00 0.07 -0.04 3.06 3.09 1ma6A20 TYR 7 HB3 -0.05 0.06 0.01 -0.04 2.98 2.97 1ma6A20 TYR 7 HD2 0.01 0.09 -0.08 -0.04 7.15 7.12 1ma6A20 TYR 7 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.79 1ma6A20 TYR 8 H -0.31 -0.11 -0.36 -0.55 8.29 6.96 1ma6A20 TYR 8 HA -0.24 0.28 0.82 -0.75 4.56 4.66 1ma6A20 TYR 8 HB2 -0.74 0.11 -0.10 -0.04 3.06 2.29 1ma6A20 TYR 8 HB3 -0.91 -0.21 0.04 -0.04 2.98 1.87 1ma6A20 TYR 8 HD2 -0.05 -0.26 -0.11 -0.04 7.15 6.69 1ma6A20 TYR 8 HE2 0.03 -0.16 -0.43 -0.04 6.85 6.26 1ma6A20 ARG 9 H 0.18 -0.08 -0.00 -0.55 8.46 8.00 1ma6A20 ARG 9 HA 0.27 -0.27 0.43 -0.75 4.34 4.03 1ma6A20 ARG 9 HB2 0.08 -0.03 0.10 -0.04 1.90 2.01 1ma6A20 ARG 9 HB3 -0.04 0.13 -0.33 -0.04 1.80 1.52 1ma6A20 ARG 9 HG2 -0.43 -0.04 0.21 -0.04 1.67 1.37 1ma6A20 ARG 9 HG3 -0.10 -0.08 -0.05 -0.04 1.67 1.39 1ma6A20 ARG 9 HD2 -0.13 0.11 0.03 -0.04 3.22 3.19 1ma6A20 ARG 9 HD3 -0.19 -0.05 0.08 -0.04 3.22 3.01 1ma6A20 GLY 10 H 0.37 -0.01 0.20 -0.55 8.43 8.45 1ma6A20 GLY 10 HA2 0.14 0.03 0.36 -0.51 4.01 4.03 1ma6A20 GLY 10 HA3 0.15 0.35 0.68 -0.51 4.01 4.68 1ma6A20 ILE 11 H 0.66 -0.08 -0.29 -0.55 8.25 8.00 1ma6A20 ILE 11 HA -0.03 0.14 0.29 -0.75 4.18 3.83 1ma6A20 ILE 11 HB 0.67 -0.29 0.10 -0.04 1.89 2.33 1ma6A20 ILE 11 HG12 0.41 0.11 0.07 -0.04 1.49 2.04 1ma6A20 ILE 11 HG13 0.27 0.13 0.09 -0.04 1.21 1.66 1ma6A20 ILE 11 HG23 0.24 0.05 -0.10 -0.04 0.93 1.08 1ma6A20 ILE 11 HD13 0.72 -0.04 0.16 -0.04 0.88 1.68 1ma6A20 TYR 12 H 0.34 -0.23 -0.23 -0.55 8.29 7.62 1ma6A20 TYR 12 HA 0.07 0.09 0.40 -0.75 4.56 4.37 1ma6A20 TYR 12 HB2 0.09 0.11 0.14 -0.04 3.06 3.37 1ma6A20 TYR 12 HB3 0.09 0.02 0.36 -0.04 2.98 3.41 1ma6A20 TYR 12 HD2 0.05 0.02 0.12 -0.04 7.15 7.30 1ma6A20 TYR 12 HE2 0.03 -0.03 0.06 -0.04 6.85 6.87 1ma6A20 TYR 13 H 0.45 -0.10 -0.02 -0.55 8.29 8.07 1ma6A20 TYR 13 HA -0.06 0.25 0.56 -0.75 4.56 4.57 1ma6A20 TYR 13 HB2 0.06 0.09 0.04 -0.04 3.06 3.21 1ma6A20 TYR 13 HB3 0.10 0.02 0.03 -0.04 2.98 3.09 1ma6A20 TYR 13 HD2 0.19 -0.03 -0.01 -0.04 7.15 7.25 1ma6A20 TYR 13 HE2 0.52 -0.03 -0.00 -0.04 6.85 7.30 1ma6A20 ARG 14 H -0.69 -0.11 0.03 -0.55 8.46 7.13 1ma6A20 ARG 14 HA -0.43 0.27 0.70 -0.75 4.34 4.13 1ma6A20 ARG 14 HB2 -1.01 -0.14 0.07 -0.04 1.90 0.78 1ma6A20 ARG 14 HB3 -0.65 0.06 0.01 -0.04 1.80 1.18 1ma6A20 ARG 14 HG2 -0.89 0.01 -0.09 -0.04 1.67 0.65 1ma6A20 ARG 14 HG3 -0.25 -0.02 0.00 -0.04 1.67 1.36 1ma6A20 ARG 14 HD2 -0.18 -0.00 0.03 -0.04 3.22 3.02 1ma6A20 ARG 14 HD3 -0.28 0.04 0.11 -0.04 3.22 3.04 1ma6A20 ARG 15 H -0.14 -0.20 -0.37 -0.55 8.46 7.20 1ma6A20 ARG 15 HA -0.12 0.13 0.52 -0.75 4.34 4.12 1ma6A20 ARG 15 HB2 0.01 -0.20 0.07 -0.04 1.90 1.74 1ma6A20 ARG 15 HB3 0.27 0.05 0.19 -0.04 1.80 2.27 1ma6A20 ARG 15 HG2 0.07 0.05 0.03 -0.04 1.67 1.77 1ma6A20 ARG 15 HG3 0.07 0.07 -0.15 -0.04 1.67 1.62 1ma6A20 ARG 15 HD2 -0.06 0.08 -0.04 -0.04 3.22 3.17 1ma6A20 ARG 15 HD3 -0.13 -0.06 -0.00 -0.04 3.22 2.99 1ma6A20 TYR 16 H 0.02 0.31 0.15 -0.55 8.29 8.22 1ma6A20 TYR 16 HA -0.05 0.18 0.79 -0.75 4.56 4.73 1ma6A20 TYR 16 HB2 -0.11 0.07 -0.08 -0.04 3.06 2.89 1ma6A20 TYR 16 HB3 -0.08 0.01 0.04 -0.04 2.98 2.90 1ma6A20 TYR 16 HD2 -0.08 0.06 -0.02 -0.04 7.15 7.07 1ma6A20 TYR 16 HE2 -0.03 0.02 -0.00 -0.04 6.85 6.79 1ma6A20 ARG 17 H -0.57 0.16 0.05 -0.55 8.46 7.55 1ma6A20 ARG 17 HA -0.17 0.21 0.54 -0.75 4.34 4.17 1ma6A20 ARG 17 HB2 -0.14 0.02 0.06 -0.04 1.90 1.79 1ma6A20 ARG 17 HB3 -0.08 0.04 -0.01 -0.04 1.80 1.71 1ma6A20 ARG 17 HG2 -0.51 -0.04 0.11 -0.04 1.67 1.18 1ma6A20 ARG 17 HG3 -0.19 0.01 0.05 -0.04 1.67 1.49 1ma6A20 ARG 17 HD2 -0.01 0.00 0.02 -0.04 3.22 3.19 1ma6A20 ARG 17 HD3 0.07 0.03 0.03 -0.04 3.22 3.31