============================================================================= 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 -4.129 1.893 0.339 -99.200 -91.000 TRP6 2 1.020 -2.613 3.702 0.229 -99.200 -91.000 TYR 3 0.840 -7.081 3.478 1.519 -99.200 -91.000 PHE 4 1.000 -7.197 6.302 3.488 -99.200 -91.000 TYR 7 0.840 2.674 6.112 -0.880 -99.200 -91.000 TYR 8 0.840 3.802 -0.026 -2.183 -99.200 -91.000 TYR 12 0.840 -0.752 -8.785 1.226 -99.200 -91.000 TYR 13 0.840 -7.472 -2.087 -0.056 -99.200 -91.000 TYR 16 0.840 -8.061 -9.194 4.011 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma6A14 LYS 1 HA -0.06 -0.16 0.22 -0.75 4.32 3.57 1ma6A14 LYS 1 HB2 0.03 0.05 -0.03 -0.04 1.87 1.89 1ma6A14 LYS 1 HB3 0.18 -0.15 -0.25 -0.04 1.79 1.53 1ma6A14 LYS 1 HG2 0.05 0.12 -0.52 -0.04 1.46 1.07 1ma6A14 LYS 1 HG3 -0.14 -0.10 -0.89 -0.04 1.46 0.30 1ma6A14 LYS 1 HD2 -0.09 0.06 -0.19 -0.04 1.69 1.43 1ma6A14 LYS 1 HD3 -0.11 -0.06 -0.20 -0.04 1.68 1.27 1ma6A14 LYS 1 HE2 -0.03 -0.02 -0.07 -0.04 2.99 2.84 1ma6A14 LYS 1 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.85 1ma6A14 TRP 2 H -0.04 0.03 0.10 -0.55 7.97 7.51 1ma6A14 TRP 2 HA -0.31 0.15 0.47 -0.75 4.62 4.18 1ma6A14 TRP 2 HB2 -1.42 0.04 0.05 -0.04 3.23 1.85 1ma6A14 TRP 2 HB3 -0.70 0.01 0.13 -0.04 3.23 2.64 1ma6A14 TRP 2 HD1 -1.04 -0.01 0.06 -0.04 7.22 6.19 1ma6A14 TRP 2 HE1 0.25 0.07 0.01 -0.04 10.20 10.48 1ma6A14 TRP 2 HE3 -0.03 0.12 -0.09 -0.04 7.59 7.54 1ma6A14 TRP 2 HZ2 0.36 0.08 0.00 -0.04 7.44 7.84 1ma6A14 TRP 2 HZ3 0.40 -0.04 -0.01 -0.04 7.13 7.44 1ma6A14 TRP 2 HH2 0.53 0.08 0.01 -0.04 7.19 7.76 1ma6A14 TYR 3 H -0.95 -0.05 0.02 -0.55 8.29 6.76 1ma6A14 TYR 3 HA -0.25 0.37 0.81 -0.75 4.56 4.73 1ma6A14 TYR 3 HB2 -0.95 -0.10 0.20 -0.04 3.06 2.17 1ma6A14 TYR 3 HB3 -0.56 0.14 -0.03 -0.04 2.98 2.49 1ma6A14 TYR 3 HD2 -1.57 0.00 -0.04 -0.04 7.15 5.50 1ma6A14 TYR 3 HE2 -1.30 0.03 0.01 -0.04 6.85 5.54 1ma6A14 PHE 4 H -1.24 0.14 0.10 -0.55 8.34 6.79 1ma6A14 PHE 4 HA -0.18 0.09 0.34 -0.75 4.62 4.12 1ma6A14 PHE 4 HB2 -0.39 -0.12 0.08 -0.04 3.15 2.68 1ma6A14 PHE 4 HB3 -0.27 0.08 0.05 -0.04 3.06 2.89 1ma6A14 PHE 4 HD2 -0.59 0.02 0.06 -0.04 7.28 6.72 1ma6A14 PHE 4 HE2 -0.74 0.04 0.03 -0.04 7.38 6.66 1ma6A14 PHE 4 HZ -0.80 0.04 0.02 -0.04 7.32 6.54 1ma6A14 ARG 5 H -0.17 -0.06 -0.12 -0.55 8.46 7.56 1ma6A14 ARG 5 HA 0.13 0.15 0.53 -0.75 4.34 4.39 1ma6A14 ARG 5 HB2 1.16 -0.13 -0.00 -0.04 1.90 2.89 1ma6A14 ARG 5 HB3 -0.04 0.06 0.04 -0.04 1.80 1.81 1ma6A14 ARG 5 HG2 0.18 -0.11 0.05 -0.04 1.67 1.75 1ma6A14 ARG 5 HG3 0.53 0.01 0.01 -0.04 1.67 2.18 1ma6A14 ARG 5 HD2 0.07 0.01 -0.03 -0.04 3.22 3.23 1ma6A14 ARG 5 HD3 -0.00 0.05 -0.02 -0.04 3.22 3.21 1ma6A14 VAL 6 H 0.56 -0.03 -0.17 -0.55 8.24 8.05 1ma6A14 VAL 6 HA 0.52 -0.16 0.07 -0.75 4.13 3.80 1ma6A14 VAL 6 HB 0.17 0.06 -0.18 -0.04 2.12 2.13 1ma6A14 VAL 6 HG13 0.14 0.04 -0.45 -0.04 0.97 0.65 1ma6A14 VAL 6 HG23 0.12 -0.01 -0.03 -0.04 0.95 0.99 1ma6A14 TYR 7 H 0.54 -0.18 -0.09 -0.55 8.29 8.02 1ma6A14 TYR 7 HA 0.09 0.22 0.75 -0.75 4.56 4.87 1ma6A14 TYR 7 HB2 0.11 -0.02 0.02 -0.04 3.06 3.13 1ma6A14 TYR 7 HB3 0.16 0.26 -0.24 -0.04 2.98 3.12 1ma6A14 TYR 7 HD2 0.29 -0.04 -0.18 -0.04 7.15 7.18 1ma6A14 TYR 7 HE2 0.27 -0.02 -0.03 -0.04 6.85 7.03 1ma6A14 TYR 8 H -0.83 -0.10 0.12 -0.55 8.29 6.94 1ma6A14 TYR 8 HA -0.42 0.25 0.87 -0.75 4.56 4.52 1ma6A14 TYR 8 HB2 -0.90 0.07 -0.00 -0.04 3.06 2.20 1ma6A14 TYR 8 HB3 -1.22 -0.08 0.05 -0.04 2.98 1.68 1ma6A14 TYR 8 HD2 -0.42 -0.02 -0.19 -0.04 7.15 6.48 1ma6A14 TYR 8 HE2 -0.20 -0.31 -0.08 -0.04 6.85 6.22 1ma6A14 ARG 9 H -1.34 0.17 0.10 -0.55 8.46 6.84 1ma6A14 ARG 9 HA -0.51 0.33 0.93 -0.75 4.34 4.33 1ma6A14 ARG 9 HB2 -0.35 -0.01 0.02 -0.04 1.90 1.53 1ma6A14 ARG 9 HB3 -0.33 0.14 -0.04 -0.04 1.80 1.53 1ma6A14 ARG 9 HG2 -0.30 0.05 0.05 -0.04 1.67 1.43 1ma6A14 ARG 9 HG3 -0.68 -0.09 0.21 -0.04 1.67 1.06 1ma6A14 ARG 9 HD2 -0.33 0.00 0.05 -0.04 3.22 2.90 1ma6A14 ARG 9 HD3 -0.23 0.02 0.05 -0.04 3.22 3.02 1ma6A14 GLY 10 H -0.43 0.24 -0.05 -0.55 8.43 7.64 1ma6A14 GLY 10 HA2 -0.21 0.08 0.35 -0.51 4.01 3.72 1ma6A14 GLY 10 HA3 0.03 0.13 0.57 -0.51 4.01 4.23 1ma6A14 ILE 11 H 0.25 0.23 -0.02 -0.55 8.25 8.17 1ma6A14 ILE 11 HA -0.01 0.09 0.35 -0.75 4.18 3.86 1ma6A14 ILE 11 HB -0.36 0.13 0.08 -0.04 1.89 1.70 1ma6A14 ILE 11 HG12 -0.55 0.04 -0.02 -0.04 1.49 0.92 1ma6A14 ILE 11 HG13 -0.40 -0.02 -0.12 -0.04 1.21 0.64 1ma6A14 ILE 11 HG23 0.43 0.01 -0.08 -0.04 0.93 1.25 1ma6A14 ILE 11 HD13 -2.86 -0.01 -0.06 -0.04 0.88 -2.08 1ma6A14 TYR 12 H 0.04 0.87 -0.20 -0.55 8.29 8.46 1ma6A14 TYR 12 HA 0.06 -0.05 0.25 -0.75 4.56 4.07 1ma6A14 TYR 12 HB2 0.06 0.03 -0.60 -0.04 3.06 2.51 1ma6A14 TYR 12 HB3 0.09 0.07 0.30 -0.04 2.98 3.40 1ma6A14 TYR 12 HD2 0.06 -0.06 -0.12 -0.04 7.15 7.00 1ma6A14 TYR 12 HE2 0.03 0.02 -0.15 -0.04 6.85 6.71 1ma6A14 TYR 13 H 0.43 0.08 0.09 -0.55 8.29 8.34 1ma6A14 TYR 13 HA 0.30 0.22 0.54 -0.75 4.56 4.87 1ma6A14 TYR 13 HB2 0.38 0.07 0.06 -0.04 3.06 3.52 1ma6A14 TYR 13 HB3 0.44 -0.03 0.08 -0.04 2.98 3.43 1ma6A14 TYR 13 HD2 0.13 0.05 0.03 -0.04 7.15 7.32 1ma6A14 TYR 13 HE2 0.02 0.07 0.02 -0.04 6.85 6.92 1ma6A14 ARG 14 H -1.05 -0.11 0.14 -0.55 8.46 6.89 1ma6A14 ARG 14 HA -0.09 0.32 0.91 -0.75 4.34 4.72 1ma6A14 ARG 14 HB2 -0.31 0.08 0.08 -0.04 1.90 1.71 1ma6A14 ARG 14 HB3 -0.75 -0.03 -0.09 -0.04 1.80 0.89 1ma6A14 ARG 14 HG2 -0.48 0.01 -0.03 -0.04 1.67 1.13 1ma6A14 ARG 14 HG3 -0.94 -0.14 -0.01 -0.04 1.67 0.54 1ma6A14 ARG 14 HD2 -0.21 -0.01 -0.16 -0.04 3.22 2.80 1ma6A14 ARG 14 HD3 -0.36 0.07 -0.41 -0.04 3.22 2.48 1ma6A14 ARG 15 H -0.36 -0.17 0.10 -0.55 8.46 7.49 1ma6A14 ARG 15 HA -0.21 0.12 0.32 -0.75 4.34 3.83 1ma6A14 ARG 15 HB2 -0.11 0.06 0.05 -0.04 1.90 1.86 1ma6A14 ARG 15 HB3 -0.14 0.01 0.13 -0.04 1.80 1.75 1ma6A14 ARG 15 HG2 0.05 -0.24 0.04 -0.04 1.67 1.47 1ma6A14 ARG 15 HG3 -0.21 0.08 -0.17 -0.04 1.67 1.33 1ma6A14 ARG 15 HD2 -0.38 -0.06 0.01 -0.04 3.22 2.76 1ma6A14 ARG 15 HD3 -0.27 0.08 0.02 -0.04 3.22 3.02 1ma6A14 TYR 16 H 0.16 -0.10 -0.86 -0.55 8.29 6.93 1ma6A14 TYR 16 HA 0.22 -0.08 0.25 -0.75 4.56 4.19 1ma6A14 TYR 16 HB2 -0.09 -0.03 -0.04 -0.04 3.06 2.85 1ma6A14 TYR 16 HB3 -0.02 0.05 -0.08 -0.04 2.98 2.89 1ma6A14 TYR 16 HD2 -0.01 -0.02 -0.41 -0.04 7.15 6.67 1ma6A14 TYR 16 HE2 -0.01 0.02 0.07 -0.04 6.85 6.90 1ma6A14 ARG 17 H 0.16 0.02 0.08 -0.55 8.46 8.16 1ma6A14 ARG 17 HA 0.06 0.19 0.50 -0.75 4.34 4.34 1ma6A14 ARG 17 HB2 0.02 -0.04 0.07 -0.04 1.90 1.90 1ma6A14 ARG 17 HB3 -0.03 0.12 -0.02 -0.04 1.80 1.83 1ma6A14 ARG 17 HG2 0.01 -0.01 -0.02 -0.04 1.67 1.61 1ma6A14 ARG 17 HG3 0.08 0.12 -0.06 -0.04 1.67 1.76 1ma6A14 ARG 17 HD2 0.06 -0.03 0.06 -0.04 3.22 3.27 1ma6A14 ARG 17 HD3 0.04 -0.01 0.01 -0.04 3.22 3.22