============================================================================= 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 -6.194 1.575 0.933 -99.200 -91.000 TRP6 2 1.020 -8.496 2.095 1.033 -99.200 -91.000 TYR 3 0.840 -7.196 4.606 2.404 -99.200 -91.000 PHE 4 1.000 -5.032 7.476 4.341 -99.200 -91.000 TYR 7 0.840 2.367 7.450 -0.564 -99.200 -91.000 TYR 8 0.840 3.217 0.264 -1.656 -99.200 -91.000 TYR 12 0.840 -2.142 -8.604 0.634 -99.200 -91.000 TYR 13 0.840 -7.452 -0.974 -0.287 -99.200 -91.000 TYR 16 0.840 -7.531 -10.727 2.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma6A2 LYS 1 HA 0.13 0.07 0.15 -0.75 4.32 3.92 1ma6A2 LYS 1 HB2 0.10 0.07 0.10 -0.04 1.87 2.09 1ma6A2 LYS 1 HB3 0.07 0.03 0.06 -0.04 1.79 1.91 1ma6A2 LYS 1 HG2 0.23 0.01 -0.31 -0.04 1.46 1.35 1ma6A2 LYS 1 HG3 0.07 0.07 -0.01 -0.04 1.46 1.54 1ma6A2 LYS 1 HD2 0.03 0.05 0.07 -0.04 1.69 1.80 1ma6A2 LYS 1 HD3 0.08 0.08 0.10 -0.04 1.68 1.90 1ma6A2 LYS 1 HE2 0.22 -0.18 0.19 -0.04 2.99 3.18 1ma6A2 LYS 1 HE3 0.38 0.15 -0.01 -0.04 2.99 3.47 1ma6A2 TRP 2 H 0.36 0.12 0.03 -0.55 7.97 7.93 1ma6A2 TRP 2 HA -0.19 0.14 0.61 -0.75 4.62 4.43 1ma6A2 TRP 2 HB2 -0.01 -0.11 0.11 -0.04 3.23 3.18 1ma6A2 TRP 2 HB3 0.08 -0.06 0.15 -0.04 3.23 3.36 1ma6A2 TRP 2 HD1 0.06 -0.03 0.01 -0.04 7.22 7.21 1ma6A2 TRP 2 HE1 -0.21 0.09 -0.02 -0.04 10.20 10.02 1ma6A2 TRP 2 HE3 -0.50 0.12 -0.61 -0.04 7.59 6.55 1ma6A2 TRP 2 HZ2 -0.64 0.06 -0.04 -0.04 7.44 6.78 1ma6A2 TRP 2 HZ3 -0.27 0.04 -0.09 -0.04 7.13 6.78 1ma6A2 TRP 2 HH2 -0.38 0.04 -0.04 -0.04 7.19 6.77 1ma6A2 TYR 3 H 0.26 0.02 -0.04 -0.55 8.29 7.98 1ma6A2 TYR 3 HA -0.05 0.29 0.73 -0.75 4.56 4.77 1ma6A2 TYR 3 HB2 -0.48 0.05 0.13 -0.04 3.06 2.72 1ma6A2 TYR 3 HB3 -0.55 0.15 -0.15 -0.04 2.98 2.39 1ma6A2 TYR 3 HD2 -1.10 -0.03 0.01 -0.04 7.15 5.98 1ma6A2 TYR 3 HE2 -0.80 0.03 -0.03 -0.04 6.85 6.01 1ma6A2 PHE 4 H -1.06 0.19 0.09 -0.55 8.34 6.99 1ma6A2 PHE 4 HA -0.35 0.12 0.42 -0.75 4.62 4.06 1ma6A2 PHE 4 HB2 -0.41 0.06 0.18 -0.04 3.15 2.93 1ma6A2 PHE 4 HB3 -0.59 0.02 0.16 -0.04 3.06 2.60 1ma6A2 PHE 4 HD2 -1.02 -0.08 -0.05 -0.04 7.28 6.09 1ma6A2 PHE 4 HE2 -0.35 0.00 -0.01 -0.04 7.38 6.98 1ma6A2 PHE 4 HZ -0.18 0.03 0.00 -0.04 7.32 7.14 1ma6A2 ARG 5 H -0.14 0.79 0.09 -0.55 8.46 8.64 1ma6A2 ARG 5 HA -0.73 0.13 0.27 -0.75 4.34 3.26 1ma6A2 ARG 5 HB2 -0.41 -0.08 0.20 -0.04 1.90 1.57 1ma6A2 ARG 5 HB3 -0.74 0.25 0.27 -0.04 1.80 1.53 1ma6A2 ARG 5 HG2 -0.06 0.06 -0.14 -0.04 1.67 1.49 1ma6A2 ARG 5 HG3 -0.19 -0.13 -0.89 -0.04 1.67 0.41 1ma6A2 ARG 5 HD2 0.25 -0.04 -0.06 -0.04 3.22 3.33 1ma6A2 ARG 5 HD3 0.31 -0.03 -0.09 -0.04 3.22 3.36 1ma6A2 VAL 6 H -0.10 0.22 0.15 -0.55 8.24 7.96 1ma6A2 VAL 6 HA 0.14 -0.01 0.53 -0.75 4.13 4.04 1ma6A2 VAL 6 HB 0.09 0.03 0.07 -0.04 2.12 2.27 1ma6A2 VAL 6 HG13 0.00 0.03 0.12 -0.04 0.97 1.08 1ma6A2 VAL 6 HG23 0.07 0.01 0.04 -0.04 0.95 1.03 1ma6A2 TYR 7 H 0.46 0.55 0.36 -0.55 8.29 9.11 1ma6A2 TYR 7 HA 0.04 0.18 0.65 -0.75 4.56 4.68 1ma6A2 TYR 7 HB2 0.03 0.02 0.11 -0.04 3.06 3.18 1ma6A2 TYR 7 HB3 0.01 0.00 -0.29 -0.04 2.98 2.66 1ma6A2 TYR 7 HD2 0.05 -0.02 -0.00 -0.04 7.15 7.14 1ma6A2 TYR 7 HE2 -0.01 -0.03 0.00 -0.04 6.85 6.77 1ma6A2 TYR 8 H 0.41 -0.06 0.17 -0.55 8.29 8.25 1ma6A2 TYR 8 HA -0.01 0.26 0.92 -0.75 4.56 4.97 1ma6A2 TYR 8 HB2 -0.16 0.10 -0.01 -0.04 3.06 2.95 1ma6A2 TYR 8 HB3 0.23 -0.09 0.12 -0.04 2.98 3.21 1ma6A2 TYR 8 HD2 0.10 -0.07 -0.05 -0.04 7.15 7.09 1ma6A2 TYR 8 HE2 0.09 -0.09 -0.40 -0.04 6.85 6.41 1ma6A2 ARG 9 H 0.04 -0.00 0.13 -0.55 8.46 8.07 1ma6A2 ARG 9 HA -0.09 -0.11 0.46 -0.75 4.34 3.85 1ma6A2 ARG 9 HB2 -0.10 -0.03 0.11 -0.04 1.90 1.83 1ma6A2 ARG 9 HB3 -0.10 0.05 -0.18 -0.04 1.80 1.53 1ma6A2 ARG 9 HG2 -0.45 -0.04 0.15 -0.04 1.67 1.28 1ma6A2 ARG 9 HG3 -0.18 -0.08 -0.05 -0.04 1.67 1.32 1ma6A2 ARG 9 HD2 -0.07 -0.08 0.04 -0.04 3.22 3.07 1ma6A2 ARG 9 HD3 -0.10 0.11 0.16 -0.04 3.22 3.35 1ma6A2 GLY 10 H -0.04 0.04 0.19 -0.55 8.43 8.07 1ma6A2 GLY 10 HA2 -0.06 0.03 0.31 -0.51 4.01 3.78 1ma6A2 GLY 10 HA3 -0.11 0.34 0.86 -0.51 4.01 4.59 1ma6A2 ILE 11 H 0.35 -0.05 0.06 -0.55 8.25 8.07 1ma6A2 ILE 11 HA 0.50 0.17 0.29 -0.75 4.18 4.39 1ma6A2 ILE 11 HB 0.65 -0.15 0.12 -0.04 1.89 2.47 1ma6A2 ILE 11 HG12 0.54 0.08 0.02 -0.04 1.49 2.10 1ma6A2 ILE 11 HG13 0.61 0.08 0.03 -0.04 1.21 1.88 1ma6A2 ILE 11 HG23 0.61 0.01 -0.10 -0.04 0.93 1.41 1ma6A2 ILE 11 HD13 0.56 -0.03 0.07 -0.04 0.88 1.44 1ma6A2 TYR 12 H 0.22 -0.10 -0.53 -0.55 8.29 7.33 1ma6A2 TYR 12 HA -0.05 -0.05 0.11 -0.75 4.56 3.82 1ma6A2 TYR 12 HB2 0.07 0.17 -0.38 -0.04 3.06 2.87 1ma6A2 TYR 12 HB3 0.04 0.11 0.21 -0.04 2.98 3.29 1ma6A2 TYR 12 HD2 -0.09 0.04 -0.03 -0.04 7.15 7.03 1ma6A2 TYR 12 HE2 -0.31 -0.02 0.02 -0.04 6.85 6.51 1ma6A2 TYR 13 H 0.34 -0.13 -0.38 -0.55 8.29 7.56 1ma6A2 TYR 13 HA 0.07 0.17 0.32 -0.75 4.56 4.36 1ma6A2 TYR 13 HB2 -0.16 0.08 -0.01 -0.04 3.06 2.93 1ma6A2 TYR 13 HB3 0.06 -0.04 0.01 -0.04 2.98 2.97 1ma6A2 TYR 13 HD2 -0.88 -0.02 -0.08 -0.04 7.15 6.14 1ma6A2 TYR 13 HE2 -0.80 0.06 -0.06 -0.04 6.85 6.01 1ma6A2 ARG 14 H -1.79 -0.12 -0.18 -0.55 8.46 5.81 1ma6A2 ARG 14 HA -0.34 0.30 0.84 -0.75 4.34 4.39 1ma6A2 ARG 14 HB2 -1.92 -0.11 0.11 -0.04 1.90 -0.06 1ma6A2 ARG 14 HB3 -0.54 0.11 -0.00 -0.04 1.80 1.34 1ma6A2 ARG 14 HG2 -0.53 -0.02 -0.27 -0.04 1.67 0.81 1ma6A2 ARG 14 HG3 -0.40 0.00 -0.05 -0.04 1.67 1.19 1ma6A2 ARG 14 HD2 -0.25 0.06 -0.01 -0.04 3.22 2.98 1ma6A2 ARG 14 HD3 -0.17 0.01 -0.04 -0.04 3.22 2.98 1ma6A2 ARG 15 H -0.64 0.03 0.04 -0.55 8.46 7.34 1ma6A2 ARG 15 HA -0.18 0.04 0.36 -0.75 4.34 3.81 1ma6A2 ARG 15 HB2 -0.26 0.07 0.07 -0.04 1.90 1.74 1ma6A2 ARG 15 HB3 -0.20 0.03 0.07 -0.04 1.80 1.65 1ma6A2 ARG 15 HG2 -0.40 -0.16 -0.12 -0.04 1.67 0.94 1ma6A2 ARG 15 HG3 -0.20 0.11 -0.40 -0.04 1.67 1.14 1ma6A2 ARG 15 HD2 -0.07 -0.34 -0.05 -0.04 3.22 2.72 1ma6A2 ARG 15 HD3 -0.39 0.15 -0.05 -0.04 3.22 2.89 1ma6A2 TYR 16 H -0.02 -0.07 0.08 -0.55 8.29 7.72 1ma6A2 TYR 16 HA 0.19 -0.03 0.37 -0.75 4.56 4.34 1ma6A2 TYR 16 HB2 -0.06 0.15 -0.45 -0.04 3.06 2.65 1ma6A2 TYR 16 HB3 -0.02 -0.05 0.03 -0.04 2.98 2.90 1ma6A2 TYR 16 HD2 -0.01 0.15 0.04 -0.04 7.15 7.29 1ma6A2 TYR 16 HE2 -0.05 0.01 0.03 -0.04 6.85 6.80 1ma6A2 ARG 17 H 0.20 0.27 0.06 -0.55 8.46 8.44 1ma6A2 ARG 17 HA 0.05 0.16 0.26 -0.75 4.34 4.05 1ma6A2 ARG 17 HB2 0.00 -0.00 0.05 -0.04 1.90 1.91 1ma6A2 ARG 17 HB3 -0.02 0.21 -0.20 -0.04 1.80 1.75 1ma6A2 ARG 17 HG2 0.02 0.00 -0.01 -0.04 1.67 1.64 1ma6A2 ARG 17 HG3 -0.02 0.01 -0.07 -0.04 1.67 1.56 1ma6A2 ARG 17 HD2 -0.06 -0.03 -0.57 -0.04 3.22 2.52 1ma6A2 ARG 17 HD3 0.02 -0.00 -0.06 -0.04 3.22 3.13