============================================================================= 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 -3.787 1.825 0.509 -99.200 -91.000 TRP6 2 1.020 -2.328 3.672 0.338 -99.200 -91.000 TYR 3 0.840 -6.420 3.852 2.269 -99.200 -91.000 PHE 4 1.000 -4.824 7.956 3.835 -99.200 -91.000 TYR 7 0.840 1.929 6.829 -0.123 -99.200 -91.000 TYR 8 0.840 3.398 -0.336 -2.601 -99.200 -91.000 TYR 12 0.840 -3.231 -9.569 -1.868 -99.200 -91.000 TYR 13 0.840 -7.403 -1.315 0.492 -99.200 -91.000 TYR 16 0.840 -8.417 -11.020 3.441 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma6A1 LYS 1 HA 0.28 -0.36 0.19 -0.75 4.32 3.68 1ma6A1 LYS 1 HB2 0.16 0.14 0.05 -0.04 1.87 2.17 1ma6A1 LYS 1 HB3 0.12 0.03 -0.25 -0.04 1.79 1.66 1ma6A1 LYS 1 HG2 0.01 -0.06 -0.11 -0.04 1.46 1.26 1ma6A1 LYS 1 HG3 0.08 0.04 -0.02 -0.04 1.46 1.53 1ma6A1 LYS 1 HD2 0.04 0.02 -0.04 -0.04 1.69 1.66 1ma6A1 LYS 1 HD3 0.06 0.06 -0.09 -0.04 1.68 1.67 1ma6A1 LYS 1 HE2 -0.01 0.04 -0.18 -0.04 2.99 2.81 1ma6A1 LYS 1 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1ma6A1 TRP 2 H 0.35 -0.03 0.13 -0.55 7.97 7.88 1ma6A1 TRP 2 HA 0.17 0.15 0.45 -0.75 4.62 4.63 1ma6A1 TRP 2 HB2 0.11 0.08 0.05 -0.04 3.23 3.43 1ma6A1 TRP 2 HB3 0.23 -0.07 0.15 -0.04 3.23 3.51 1ma6A1 TRP 2 HD1 -0.69 0.02 0.04 -0.04 7.22 6.55 1ma6A1 TRP 2 HE1 -0.02 0.10 0.03 -0.04 10.20 10.26 1ma6A1 TRP 2 HE3 -0.14 0.00 -0.05 -0.04 7.59 7.37 1ma6A1 TRP 2 HZ2 -0.08 0.11 0.01 -0.04 7.44 7.43 1ma6A1 TRP 2 HZ3 -0.52 -0.02 -0.03 -0.04 7.13 6.52 1ma6A1 TRP 2 HH2 -0.46 0.13 -0.03 -0.04 7.19 6.79 1ma6A1 TYR 3 H -1.21 -0.05 0.06 -0.55 8.29 6.54 1ma6A1 TYR 3 HA -0.06 0.41 0.93 -0.75 4.56 5.08 1ma6A1 TYR 3 HB2 -0.29 -0.16 0.23 -0.04 3.06 2.79 1ma6A1 TYR 3 HB3 -0.24 0.12 -0.02 -0.04 2.98 2.80 1ma6A1 TYR 3 HD2 -0.93 -0.04 0.02 -0.04 7.15 6.16 1ma6A1 TYR 3 HE2 -1.15 0.02 0.01 -0.04 6.85 5.70 1ma6A1 PHE 4 H 0.22 0.16 0.10 -0.55 8.34 8.26 1ma6A1 PHE 4 HA -0.14 0.11 0.29 -0.75 4.62 4.13 1ma6A1 PHE 4 HB2 -0.13 0.08 0.06 -0.04 3.15 3.11 1ma6A1 PHE 4 HB3 -0.08 0.01 0.13 -0.04 3.06 3.08 1ma6A1 PHE 4 HD2 -0.61 -0.16 -0.10 -0.04 7.28 6.38 1ma6A1 PHE 4 HE2 -0.63 -0.01 -0.03 -0.04 7.38 6.68 1ma6A1 PHE 4 HZ -0.08 0.03 -0.02 -0.04 7.32 7.20 1ma6A1 ARG 5 H -0.84 -0.16 -0.58 -0.55 8.46 6.32 1ma6A1 ARG 5 HA -0.61 0.22 0.72 -0.75 4.34 3.92 1ma6A1 ARG 5 HB2 -0.83 -0.14 -0.04 -0.04 1.90 0.85 1ma6A1 ARG 5 HB3 -1.35 0.08 0.00 -0.04 1.80 0.48 1ma6A1 ARG 5 HG2 -1.83 -0.14 -0.04 -0.04 1.67 -0.39 1ma6A1 ARG 5 HG3 -0.52 0.00 -0.03 -0.04 1.67 1.08 1ma6A1 ARG 5 HD2 -1.85 -0.00 -0.07 -0.04 3.22 1.26 1ma6A1 ARG 5 HD3 -0.70 0.05 -0.05 -0.04 3.22 2.48 1ma6A1 VAL 6 H -0.09 -0.04 -0.06 -0.55 8.24 7.49 1ma6A1 VAL 6 HA 0.38 -0.31 0.18 -0.75 4.13 3.63 1ma6A1 VAL 6 HB 0.12 0.12 -0.18 -0.04 2.12 2.14 1ma6A1 VAL 6 HG13 -0.02 0.04 -0.54 -0.04 0.97 0.41 1ma6A1 VAL 6 HG23 0.09 -0.01 0.00 -0.04 0.95 0.99 1ma6A1 TYR 7 H 0.44 -0.17 -0.09 -0.55 8.29 7.92 1ma6A1 TYR 7 HA 0.06 0.24 0.69 -0.75 4.56 4.80 1ma6A1 TYR 7 HB2 0.04 -0.01 0.15 -0.04 3.06 3.20 1ma6A1 TYR 7 HB3 0.06 0.27 -0.17 -0.04 2.98 3.10 1ma6A1 TYR 7 HD2 0.04 0.02 -0.15 -0.04 7.15 7.01 1ma6A1 TYR 7 HE2 -0.03 -0.03 -0.06 -0.04 6.85 6.69 1ma6A1 TYR 8 H 0.25 -0.07 0.03 -0.55 8.29 7.95 1ma6A1 TYR 8 HA -0.05 0.27 0.86 -0.75 4.56 4.90 1ma6A1 TYR 8 HB2 -0.19 0.12 -0.07 -0.04 3.06 2.87 1ma6A1 TYR 8 HB3 -0.23 -0.21 0.09 -0.04 2.98 2.59 1ma6A1 TYR 8 HD2 -0.27 -0.07 -0.03 -0.04 7.15 6.73 1ma6A1 TYR 8 HE2 -0.10 -0.10 -0.23 -0.04 6.85 6.38 1ma6A1 ARG 9 H -0.47 -0.14 0.10 -0.55 8.46 7.40 1ma6A1 ARG 9 HA -0.34 -0.11 0.43 -0.75 4.34 3.57 1ma6A1 ARG 9 HB2 -0.18 -0.07 0.10 -0.04 1.90 1.71 1ma6A1 ARG 9 HB3 -0.19 0.13 -0.04 -0.04 1.80 1.66 1ma6A1 ARG 9 HG2 -0.17 -0.01 0.13 -0.04 1.67 1.58 1ma6A1 ARG 9 HG3 -0.49 0.01 0.14 -0.04 1.67 1.29 1ma6A1 ARG 9 HD2 -0.27 -0.03 -0.12 -0.04 3.22 2.76 1ma6A1 ARG 9 HD3 -0.23 -0.08 -0.36 -0.04 3.22 2.51 1ma6A1 GLY 10 H -0.24 -0.01 0.19 -0.55 8.43 7.82 1ma6A1 GLY 10 HA2 -0.03 0.08 0.32 -0.51 4.01 3.87 1ma6A1 GLY 10 HA3 -0.13 0.33 0.83 -0.51 4.01 4.53 1ma6A1 ILE 11 H 0.01 -0.02 0.11 -0.55 8.25 7.81 1ma6A1 ILE 11 HA 0.13 0.17 0.33 -0.75 4.18 4.06 1ma6A1 ILE 11 HB -0.05 -0.16 0.11 -0.04 1.89 1.75 1ma6A1 ILE 11 HG12 -0.42 0.11 0.06 -0.04 1.49 1.20 1ma6A1 ILE 11 HG13 -0.07 -0.00 0.09 -0.04 1.21 1.19 1ma6A1 ILE 11 HG23 0.19 0.03 -0.00 -0.04 0.93 1.10 1ma6A1 ILE 11 HD13 -2.37 -0.01 0.12 -0.04 0.88 -1.42 1ma6A1 TYR 12 H 0.19 -0.09 -0.45 -0.55 8.29 7.38 1ma6A1 TYR 12 HA 0.10 -0.01 0.21 -0.75 4.56 4.11 1ma6A1 TYR 12 HB2 0.07 0.16 -0.20 -0.04 3.06 3.05 1ma6A1 TYR 12 HB3 0.10 0.17 0.18 -0.04 2.98 3.39 1ma6A1 TYR 12 HD2 0.07 -0.02 0.04 -0.04 7.15 7.20 1ma6A1 TYR 12 HE2 -0.01 -0.06 -0.03 -0.04 6.85 6.71 1ma6A1 TYR 13 H 0.45 -0.06 -0.22 -0.55 8.29 7.90 1ma6A1 TYR 13 HA 0.19 0.25 0.53 -0.75 4.56 4.77 1ma6A1 TYR 13 HB2 0.25 0.08 0.05 -0.04 3.06 3.40 1ma6A1 TYR 13 HB3 0.34 -0.06 0.01 -0.04 2.98 3.23 1ma6A1 TYR 13 HD2 0.22 -0.05 -0.01 -0.04 7.15 7.27 1ma6A1 TYR 13 HE2 0.16 0.04 -0.02 -0.04 6.85 7.00 1ma6A1 ARG 14 H -0.39 -0.01 -0.08 -0.55 8.46 7.43 1ma6A1 ARG 14 HA -0.44 0.26 0.83 -0.75 4.34 4.24 1ma6A1 ARG 14 HB2 -1.02 -0.10 0.07 -0.04 1.90 0.81 1ma6A1 ARG 14 HB3 -0.33 0.07 0.20 -0.04 1.80 1.70 1ma6A1 ARG 14 HG2 -1.09 -0.01 -0.10 -0.04 1.67 0.43 1ma6A1 ARG 14 HG3 -0.37 0.01 0.01 -0.04 1.67 1.28 1ma6A1 ARG 14 HD2 -0.20 0.02 0.08 -0.04 3.22 3.08 1ma6A1 ARG 14 HD3 -0.26 0.05 0.07 -0.04 3.22 3.03 1ma6A1 ARG 15 H -0.30 0.20 -0.73 -0.55 8.46 7.08 1ma6A1 ARG 15 HA -0.29 0.26 0.79 -0.75 4.34 4.35 1ma6A1 ARG 15 HB2 -2.50 0.06 0.02 -0.04 1.90 -0.56 1ma6A1 ARG 15 HB3 -0.75 0.09 0.10 -0.04 1.80 1.20 1ma6A1 ARG 15 HG2 -0.28 -0.32 -0.27 -0.04 1.67 0.76 1ma6A1 ARG 15 HG3 -0.27 -0.01 -0.04 -0.04 1.67 1.31 1ma6A1 ARG 15 HD2 -0.17 0.13 -0.05 -0.04 3.22 3.08 1ma6A1 ARG 15 HD3 -0.13 0.04 -0.28 -0.04 3.22 2.80 1ma6A1 TYR 16 H -0.00 0.04 -0.36 -0.55 8.29 7.41 1ma6A1 TYR 16 HA 0.06 0.02 0.40 -0.75 4.56 4.28 1ma6A1 TYR 16 HB2 -0.06 -0.01 0.07 -0.04 3.06 3.02 1ma6A1 TYR 16 HB3 -0.02 -0.00 -0.06 -0.04 2.98 2.85 1ma6A1 TYR 16 HD2 0.04 0.01 -0.03 -0.04 7.15 7.13 1ma6A1 TYR 16 HE2 0.07 0.00 0.01 -0.04 6.85 6.89 1ma6A1 ARG 17 H -0.12 0.06 0.11 -0.55 8.46 7.96 1ma6A1 ARG 17 HA -0.02 0.02 0.21 -0.75 4.34 3.79 1ma6A1 ARG 17 HB2 0.03 0.19 0.09 -0.04 1.90 2.16 1ma6A1 ARG 17 HB3 0.00 -0.01 0.05 -0.04 1.80 1.79 1ma6A1 ARG 17 HG2 0.10 -0.07 -0.56 -0.04 1.67 1.10 1ma6A1 ARG 17 HG3 0.05 0.02 -0.11 -0.04 1.67 1.58 1ma6A1 ARG 17 HD2 -0.03 0.01 -0.03 -0.04 3.22 3.13 1ma6A1 ARG 17 HD3 -0.07 0.03 0.02 -0.04 3.22 3.15