============================================================================= 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 -6.383 0.982 1.360 -99.200 -91.000 TRP6 2 1.020 -8.279 0.751 0.006 -99.200 -91.000 TYR 3 0.840 -8.525 3.769 0.581 -99.200 -91.000 PHE 4 1.000 -5.198 6.526 3.292 -99.200 -91.000 TYR 7 0.840 2.885 6.762 0.084 -99.200 -91.000 TYR 8 0.840 1.355 -0.352 -2.185 -99.200 -91.000 TYR 12 0.840 -5.443 -6.412 -1.125 -99.200 -91.000 TYR 13 0.840 -6.468 -1.355 6.008 -99.200 -91.000 TYR 16 0.840 -4.056 -11.446 3.115 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma6A18 LYS 1 HA 0.30 -0.13 0.16 -0.75 4.32 3.89 1ma6A18 LYS 1 HB2 0.15 0.11 -0.14 -0.04 1.87 1.95 1ma6A18 LYS 1 HB3 0.36 -0.01 0.11 -0.04 1.79 2.21 1ma6A18 LYS 1 HG2 0.32 0.07 -0.02 -0.04 1.46 1.79 1ma6A18 LYS 1 HG3 0.44 -0.09 -0.04 -0.04 1.46 1.73 1ma6A18 LYS 1 HD2 -0.27 -0.02 -0.04 -0.04 1.69 1.32 1ma6A18 LYS 1 HD3 -0.57 0.10 -0.11 -0.04 1.68 1.05 1ma6A18 LYS 1 HE2 0.15 0.04 -0.03 -0.04 2.99 3.12 1ma6A18 LYS 1 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.94 1ma6A18 TRP 2 H -0.10 0.15 -0.03 -0.55 7.97 7.44 1ma6A18 TRP 2 HA -0.21 -0.07 0.45 -0.75 4.62 4.04 1ma6A18 TRP 2 HB2 0.04 0.11 -0.29 -0.04 3.23 3.05 1ma6A18 TRP 2 HB3 0.14 -0.27 0.53 -0.04 3.23 3.58 1ma6A18 TRP 2 HD1 0.51 0.08 -0.01 -0.04 7.22 7.76 1ma6A18 TRP 2 HE1 -0.21 -0.01 -0.02 -0.04 10.20 9.92 1ma6A18 TRP 2 HE3 -0.99 0.10 -0.66 -0.04 7.59 6.01 1ma6A18 TRP 2 HZ2 -0.20 -0.00 0.01 -0.04 7.44 7.21 1ma6A18 TRP 2 HZ3 -0.38 0.07 -0.03 -0.04 7.13 6.74 1ma6A18 TRP 2 HH2 -0.13 0.07 0.01 -0.04 7.19 7.10 1ma6A18 TYR 3 H 0.58 0.17 0.08 -0.55 8.29 8.58 1ma6A18 TYR 3 HA 0.17 0.25 0.62 -0.75 4.56 4.85 1ma6A18 TYR 3 HB2 0.10 0.09 0.03 -0.04 3.06 3.23 1ma6A18 TYR 3 HB3 0.26 0.15 0.05 -0.04 2.98 3.40 1ma6A18 TYR 3 HD2 -0.12 0.03 0.13 -0.04 7.15 7.15 1ma6A18 TYR 3 HE2 -0.80 0.05 0.04 -0.04 6.85 6.09 1ma6A18 PHE 4 H 0.22 0.13 0.15 -0.55 8.34 8.29 1ma6A18 PHE 4 HA -0.02 0.12 0.33 -0.75 4.62 4.29 1ma6A18 PHE 4 HB2 -0.09 0.08 0.09 -0.04 3.15 3.19 1ma6A18 PHE 4 HB3 -0.29 0.00 0.14 -0.04 3.06 2.87 1ma6A18 PHE 4 HD2 -0.46 0.01 -0.01 -0.04 7.28 6.77 1ma6A18 PHE 4 HE2 0.13 -0.00 0.02 -0.04 7.38 7.48 1ma6A18 PHE 4 HZ 0.18 0.01 0.01 -0.04 7.32 7.48 1ma6A18 ARG 5 H -0.34 -0.17 -0.63 -0.55 8.46 6.77 1ma6A18 ARG 5 HA -0.04 0.23 0.79 -0.75 4.34 4.57 1ma6A18 ARG 5 HB2 0.14 0.01 0.07 -0.04 1.90 2.08 1ma6A18 ARG 5 HB3 0.02 0.03 0.04 -0.04 1.80 1.84 1ma6A18 ARG 5 HG2 -1.52 -0.16 -0.04 -0.04 1.67 -0.09 1ma6A18 ARG 5 HG3 -0.14 0.01 0.03 -0.04 1.67 1.53 1ma6A18 ARG 5 HD2 0.39 -0.02 -0.06 -0.04 3.22 3.49 1ma6A18 ARG 5 HD3 -0.10 0.03 -0.01 -0.04 3.22 3.09 1ma6A18 VAL 6 H 0.10 -0.15 -0.32 -0.55 8.24 7.31 1ma6A18 VAL 6 HA 0.08 -0.05 0.12 -0.75 4.13 3.52 1ma6A18 VAL 6 HB 0.10 0.02 0.00 -0.04 2.12 2.19 1ma6A18 VAL 6 HG13 0.08 0.04 -0.53 -0.04 0.97 0.51 1ma6A18 VAL 6 HG23 0.06 -0.02 0.09 -0.04 0.95 1.04 1ma6A18 TYR 7 H 0.43 0.01 -0.78 -0.55 8.29 7.40 1ma6A18 TYR 7 HA 0.04 0.23 0.85 -0.75 4.56 4.92 1ma6A18 TYR 7 HB2 0.04 -0.03 0.14 -0.04 3.06 3.17 1ma6A18 TYR 7 HB3 0.04 0.20 -0.05 -0.04 2.98 3.13 1ma6A18 TYR 7 HD2 0.04 -0.04 -0.07 -0.04 7.15 7.04 1ma6A18 TYR 7 HE2 0.04 -0.04 -0.02 -0.04 6.85 6.80 1ma6A18 TYR 8 H 0.02 0.14 -0.37 -0.55 8.29 7.53 1ma6A18 TYR 8 HA -0.23 0.21 0.72 -0.75 4.56 4.51 1ma6A18 TYR 8 HB2 -0.41 0.13 -0.01 -0.04 3.06 2.73 1ma6A18 TYR 8 HB3 -0.22 -0.02 -0.04 -0.04 2.98 2.65 1ma6A18 TYR 8 HD2 -0.08 0.02 -0.22 -0.04 7.15 6.83 1ma6A18 TYR 8 HE2 -0.09 0.05 -0.15 -0.04 6.85 6.62 1ma6A18 ARG 9 H -0.91 -0.04 0.00 -0.55 8.46 6.96 1ma6A18 ARG 9 HA -0.32 0.16 0.43 -0.75 4.34 3.86 1ma6A18 ARG 9 HB2 -0.18 0.17 -0.34 -0.04 1.90 1.50 1ma6A18 ARG 9 HB3 -0.92 -0.11 0.00 -0.04 1.80 0.73 1ma6A18 ARG 9 HG2 -0.17 0.04 0.11 -0.04 1.67 1.60 1ma6A18 ARG 9 HG3 -0.10 0.01 -0.00 -0.04 1.67 1.54 1ma6A18 ARG 9 HD2 -0.20 0.01 -0.07 -0.04 3.22 2.93 1ma6A18 ARG 9 HD3 -0.39 -0.00 -0.37 -0.04 3.22 2.42 1ma6A18 GLY 10 H -2.22 0.17 -0.02 -0.55 8.43 5.81 1ma6A18 GLY 10 HA2 -0.46 -0.17 0.54 -0.51 4.01 3.42 1ma6A18 GLY 10 HA3 -0.51 0.25 0.51 -0.51 4.01 3.76 1ma6A18 ILE 11 H -0.14 -0.04 0.13 -0.55 8.25 7.65 1ma6A18 ILE 11 HA 0.34 0.18 0.39 -0.75 4.18 4.34 1ma6A18 ILE 11 HB 0.34 -0.10 -0.07 -0.04 1.89 2.01 1ma6A18 ILE 11 HG12 0.44 -0.13 -0.11 -0.04 1.49 1.65 1ma6A18 ILE 11 HG13 0.27 -0.11 -0.18 -0.04 1.21 1.15 1ma6A18 ILE 11 HG23 0.25 0.05 0.01 -0.04 0.93 1.20 1ma6A18 ILE 11 HD13 0.49 0.06 -0.11 -0.04 0.88 1.27 1ma6A18 TYR 12 H -1.20 -0.04 -0.15 -0.55 8.29 6.35 1ma6A18 TYR 12 HA -1.53 -0.08 0.26 -0.75 4.56 2.45 1ma6A18 TYR 12 HB2 -0.69 -0.05 0.12 -0.04 3.06 2.41 1ma6A18 TYR 12 HB3 -0.75 -0.02 -0.12 -0.04 2.98 2.04 1ma6A18 TYR 12 HD2 -0.20 0.21 -0.12 -0.04 7.15 6.99 1ma6A18 TYR 12 HE2 -0.06 -0.04 -0.02 -0.04 6.85 6.68 1ma6A18 TYR 13 H 0.18 -0.13 -0.78 -0.55 8.29 7.01 1ma6A18 TYR 13 HA 0.13 0.16 0.26 -0.75 4.56 4.36 1ma6A18 TYR 13 HB2 0.14 0.06 -0.01 -0.04 3.06 3.21 1ma6A18 TYR 13 HB3 0.22 -0.04 0.01 -0.04 2.98 3.13 1ma6A18 TYR 13 HD2 0.42 0.01 -0.20 -0.04 7.15 7.34 1ma6A18 TYR 13 HE2 0.32 0.02 -0.03 -0.04 6.85 7.11 1ma6A18 ARG 14 H -0.97 -0.08 -0.40 -0.55 8.46 6.46 1ma6A18 ARG 14 HA -0.03 0.10 0.43 -0.75 4.34 4.09 1ma6A18 ARG 14 HB2 -0.59 -0.04 0.05 -0.04 1.90 1.28 1ma6A18 ARG 14 HB3 -0.15 -0.09 0.06 -0.04 1.80 1.59 1ma6A18 ARG 14 HG2 -0.01 0.00 -0.09 -0.04 1.67 1.53 1ma6A18 ARG 14 HG3 0.01 0.04 0.01 -0.04 1.67 1.70 1ma6A18 ARG 14 HD2 0.16 0.01 -0.01 -0.04 3.22 3.34 1ma6A18 ARG 14 HD3 0.06 -0.03 -0.01 -0.04 3.22 3.20 1ma6A18 ARG 15 H -0.27 -0.06 -0.12 -0.55 8.46 7.46 1ma6A18 ARG 15 HA -0.18 0.03 0.44 -0.75 4.34 3.87 1ma6A18 ARG 15 HB2 -0.26 0.01 0.15 -0.04 1.90 1.75 1ma6A18 ARG 15 HB3 -0.12 -0.02 0.09 -0.04 1.80 1.71 1ma6A18 ARG 15 HG2 -0.44 0.10 0.16 -0.04 1.67 1.45 1ma6A18 ARG 15 HG3 -0.15 0.02 0.12 -0.04 1.67 1.62 1ma6A18 ARG 15 HD2 -0.08 -0.12 0.04 -0.04 3.22 3.03 1ma6A18 ARG 15 HD3 0.01 0.04 0.05 -0.04 3.22 3.28 1ma6A18 TYR 16 H -0.11 0.44 0.26 -0.55 8.29 8.33 1ma6A18 TYR 16 HA -0.60 0.19 0.69 -0.75 4.56 4.09 1ma6A18 TYR 16 HB2 -0.15 0.20 0.06 -0.04 3.06 3.13 1ma6A18 TYR 16 HB3 -0.10 -0.06 0.25 -0.04 2.98 3.02 1ma6A18 TYR 16 HD2 -0.00 0.02 0.06 -0.04 7.15 7.19 1ma6A18 TYR 16 HE2 0.04 -0.03 0.00 -0.04 6.85 6.82 1ma6A18 ARG 17 H -0.35 0.39 -0.31 -0.55 8.46 7.64 1ma6A18 ARG 17 HA -0.14 0.23 0.67 -0.75 4.34 4.35 1ma6A18 ARG 17 HB2 -0.06 0.01 0.03 -0.04 1.90 1.84 1ma6A18 ARG 17 HB3 -0.08 -0.02 -0.11 -0.04 1.80 1.55 1ma6A18 ARG 17 HG2 -0.02 0.08 0.01 -0.04 1.67 1.70 1ma6A18 ARG 17 HG3 -0.02 -0.00 0.01 -0.04 1.67 1.62 1ma6A18 ARG 17 HD2 -0.10 -0.05 -0.08 -0.04 3.22 2.96 1ma6A18 ARG 17 HD3 -0.01 0.00 -0.00 -0.04 3.22 3.17