============================================================================= 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 -4.506 -7.586 0.133 -99.200 -91.000 TRP6 2 1.020 -2.968 -6.383 -1.158 -99.200 -91.000 TYR 3 0.840 -1.703 -2.114 3.528 -99.200 -91.000 PHE 4 1.000 -7.089 -0.995 -2.424 -99.200 -91.000 TYR 7 0.840 -1.238 6.861 -3.408 -99.200 -91.000 TYR 8 0.840 -5.041 7.251 2.306 -99.200 -91.000 TYR 12 0.840 0.841 3.853 -5.213 -99.200 -91.000 TYR 13 0.840 1.593 3.779 2.663 -99.200 -91.000 TYR 16 0.840 0.969 -6.840 4.364 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma4A6 LYS 1 HA 0.21 -0.11 0.18 -0.75 4.32 3.85 1ma4A6 LYS 1 HB2 0.08 -0.04 0.07 -0.04 1.87 1.94 1ma4A6 LYS 1 HB3 0.09 -0.00 0.16 -0.04 1.79 2.00 1ma4A6 LYS 1 HG2 0.04 0.08 -0.08 -0.04 1.46 1.47 1ma4A6 LYS 1 HG3 0.04 -0.05 0.01 -0.04 1.46 1.42 1ma4A6 LYS 1 HD2 0.01 -0.04 0.01 -0.04 1.69 1.62 1ma4A6 LYS 1 HD3 0.03 -0.02 0.05 -0.04 1.68 1.69 1ma4A6 LYS 1 HE2 -0.02 0.18 -0.04 -0.04 2.99 3.07 1ma4A6 LYS 1 HE3 -0.01 -0.07 0.01 -0.04 2.99 2.88 1ma4A6 TRP 2 H 0.68 0.02 0.02 -0.55 7.97 8.15 1ma4A6 TRP 2 HA 0.30 0.13 0.42 -0.75 4.62 4.72 1ma4A6 TRP 2 HB2 0.42 0.00 0.12 -0.04 3.23 3.74 1ma4A6 TRP 2 HB3 0.22 0.03 0.08 -0.04 3.23 3.52 1ma4A6 TRP 2 HD1 0.04 -0.01 -0.03 -0.04 7.22 7.19 1ma4A6 TRP 2 HE1 -0.02 -0.01 -0.07 -0.04 10.20 10.05 1ma4A6 TRP 2 HE3 0.09 0.04 -0.04 -0.04 7.59 7.64 1ma4A6 TRP 2 HZ2 0.03 -0.03 -0.05 -0.04 7.44 7.35 1ma4A6 TRP 2 HZ3 -0.10 0.08 -0.06 -0.04 7.13 7.01 1ma4A6 TRP 2 HH2 -0.00 -0.04 -0.05 -0.04 7.19 7.06 1ma4A6 TYR 3 H -0.11 0.16 0.03 -0.55 8.29 7.82 1ma4A6 TYR 3 HA -0.78 -0.03 0.49 -0.75 4.56 3.49 1ma4A6 TYR 3 HB2 -0.14 -0.05 -0.04 -0.04 3.06 2.80 1ma4A6 TYR 3 HB3 -0.17 0.13 -0.29 -0.04 2.98 2.62 1ma4A6 TYR 3 HD2 -0.12 -0.08 -0.08 -0.04 7.15 6.83 1ma4A6 TYR 3 HE2 -0.37 -0.01 0.06 -0.04 6.85 6.49 1ma4A6 PHE 4 H -0.90 0.07 -0.02 -0.55 8.34 6.94 1ma4A6 PHE 4 HA -1.01 0.10 0.34 -0.75 4.62 3.30 1ma4A6 PHE 4 HB2 -0.18 -0.03 0.18 -0.04 3.15 3.08 1ma4A6 PHE 4 HB3 -0.37 0.05 0.11 -0.04 3.06 2.81 1ma4A6 PHE 4 HD2 -0.21 0.03 -0.18 -0.04 7.28 6.88 1ma4A6 PHE 4 HE2 -0.04 0.05 -0.04 -0.04 7.38 7.30 1ma4A6 PHE 4 HZ -0.02 0.04 -0.00 -0.04 7.32 7.30 1ma4A6 ARG 5 H -0.80 0.04 0.08 -0.55 8.46 7.23 1ma4A6 ARG 5 HA -0.32 0.12 0.39 -0.75 4.34 3.77 1ma4A6 ARG 5 HB2 -0.76 -0.20 0.26 -0.04 1.90 1.17 1ma4A6 ARG 5 HB3 -0.25 -0.06 0.17 -0.04 1.80 1.62 1ma4A6 ARG 5 HG2 -0.70 0.01 0.14 -0.04 1.67 1.08 1ma4A6 ARG 5 HG3 -0.34 0.04 0.09 -0.04 1.67 1.42 1ma4A6 ARG 5 HD2 -0.42 0.04 0.01 -0.04 3.22 2.81 1ma4A6 ARG 5 HD3 -0.28 0.03 0.04 -0.04 3.22 2.97 1ma4A6 VAL 6 H -0.51 0.06 0.08 -0.55 8.24 7.32 1ma4A6 VAL 6 HA 0.06 -0.01 0.28 -0.75 4.13 3.71 1ma4A6 VAL 6 HB 0.17 0.41 0.15 -0.04 2.12 2.81 1ma4A6 VAL 6 HG13 0.23 -0.01 0.08 -0.04 0.97 1.23 1ma4A6 VAL 6 HG23 0.34 -0.06 -0.49 -0.04 0.95 0.71 1ma4A6 TYR 7 H -0.09 -0.06 -0.32 -0.55 8.29 7.28 1ma4A6 TYR 7 HA -0.88 0.32 0.69 -0.75 4.56 3.93 1ma4A6 TYR 7 HB2 -0.74 -0.41 0.15 -0.04 3.06 2.02 1ma4A6 TYR 7 HB3 -0.53 0.24 0.04 -0.04 2.98 2.70 1ma4A6 TYR 7 HD2 -0.44 -0.24 -0.00 -0.04 7.15 6.43 1ma4A6 TYR 7 HE2 -0.30 0.06 -0.07 -0.04 6.85 6.49 1ma4A6 TYR 8 H 0.04 -0.04 -0.03 -0.55 8.29 7.71 1ma4A6 TYR 8 HA -0.19 0.04 0.37 -0.75 4.56 4.03 1ma4A6 TYR 8 HB2 -0.16 0.10 -0.01 -0.04 3.06 2.95 1ma4A6 TYR 8 HB3 -0.08 0.01 0.00 -0.04 2.98 2.88 1ma4A6 TYR 8 HD2 -0.07 -0.09 -0.11 -0.04 7.15 6.83 1ma4A6 TYR 8 HE2 0.02 -0.00 -0.06 -0.04 6.85 6.77 1ma4A6 ARG 9 H -0.01 0.49 0.60 -0.55 8.46 8.98 1ma4A6 ARG 9 HA -0.47 0.12 0.67 -0.75 4.34 3.91 1ma4A6 ARG 9 HB2 -0.10 0.01 0.18 -0.04 1.90 1.96 1ma4A6 ARG 9 HB3 -0.09 -0.02 -0.12 -0.04 1.80 1.53 1ma4A6 ARG 9 HG2 0.15 -0.00 -0.00 -0.04 1.67 1.77 1ma4A6 ARG 9 HG3 0.01 0.03 0.07 -0.04 1.67 1.73 1ma4A6 ARG 9 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.16 1ma4A6 ARG 9 HD3 -0.04 0.00 0.01 -0.04 3.22 3.16 1ma4A6 GLY 10 H -0.67 0.23 -0.10 -0.55 8.43 7.35 1ma4A6 GLY 10 HA2 0.01 0.21 0.91 -0.51 4.01 4.64 1ma4A6 GLY 10 HA3 0.04 0.01 0.42 -0.51 4.01 3.97 1ma4A6 ILE 11 H -0.10 0.03 0.05 -0.55 8.25 7.69 1ma4A6 ILE 11 HA 0.04 0.03 0.24 -0.75 4.18 3.74 1ma4A6 ILE 11 HB 0.13 0.57 0.35 -0.04 1.89 2.90 1ma4A6 ILE 11 HG12 0.04 0.02 0.08 -0.04 1.49 1.59 1ma4A6 ILE 11 HG13 0.08 0.02 0.07 -0.04 1.21 1.34 1ma4A6 ILE 11 HG23 0.35 -0.01 -0.03 -0.04 0.93 1.20 1ma4A6 ILE 11 HD13 0.09 -0.03 -0.04 -0.04 0.88 0.86 1ma4A6 TYR 12 H -0.38 0.01 0.06 -0.55 8.29 7.44 1ma4A6 TYR 12 HA -0.55 -0.01 0.38 -0.75 4.56 3.63 1ma4A6 TYR 12 HB2 -0.17 -0.01 -0.10 -0.04 3.06 2.75 1ma4A6 TYR 12 HB3 -0.24 0.08 0.01 -0.04 2.98 2.79 1ma4A6 TYR 12 HD2 -0.47 -0.01 0.02 -0.04 7.15 6.65 1ma4A6 TYR 12 HE2 -0.61 -0.01 0.00 -0.04 6.85 6.19 1ma4A6 TYR 13 H 0.21 0.28 0.64 -0.55 8.29 8.87 1ma4A6 TYR 13 HA 0.07 -0.01 0.38 -0.75 4.56 4.24 1ma4A6 TYR 13 HB2 0.12 0.25 0.47 -0.04 3.06 3.85 1ma4A6 TYR 13 HB3 0.11 -0.10 0.20 -0.04 2.98 3.15 1ma4A6 TYR 13 HD2 0.15 0.18 -0.10 -0.04 7.15 7.33 1ma4A6 TYR 13 HE2 -0.01 0.02 -0.18 -0.04 6.85 6.64 1ma4A6 ARG 14 H 0.13 -0.10 0.06 -0.55 8.46 8.00 1ma4A6 ARG 14 HA 0.04 -0.03 0.29 -0.75 4.34 3.88 1ma4A6 ARG 14 HB2 0.11 0.17 -0.14 -0.04 1.90 2.00 1ma4A6 ARG 14 HB3 0.07 -0.07 0.11 -0.04 1.80 1.87 1ma4A6 ARG 14 HG2 0.12 -0.11 -0.18 -0.04 1.67 1.46 1ma4A6 ARG 14 HG3 0.08 0.05 -0.10 -0.04 1.67 1.66 1ma4A6 ARG 14 HD2 0.05 0.03 -0.00 -0.04 3.22 3.26 1ma4A6 ARG 14 HD3 0.04 -0.00 0.05 -0.04 3.22 3.27 1ma4A6 ARG 15 H 0.07 0.09 0.09 -0.55 8.46 8.16 1ma4A6 ARG 15 HA 0.20 0.22 0.93 -0.75 4.34 4.94 1ma4A6 ARG 15 HB2 0.04 -0.01 0.23 -0.04 1.90 2.13 1ma4A6 ARG 15 HB3 0.09 0.03 0.07 -0.04 1.80 1.95 1ma4A6 ARG 15 HG2 0.10 0.07 -0.20 -0.04 1.67 1.60 1ma4A6 ARG 15 HG3 0.03 -0.09 -0.02 -0.04 1.67 1.54 1ma4A6 ARG 15 HD2 0.05 0.00 -0.02 -0.04 3.22 3.21 1ma4A6 ARG 15 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 1ma4A6 TYR 16 H 0.36 0.26 0.03 -0.55 8.29 8.40 1ma4A6 TYR 16 HA 0.07 0.08 0.34 -0.75 4.56 4.30 1ma4A6 TYR 16 HB2 0.12 -0.05 0.17 -0.04 3.06 3.27 1ma4A6 TYR 16 HB3 0.19 0.13 0.13 -0.04 2.98 3.39 1ma4A6 TYR 16 HD2 0.19 -0.04 -0.10 -0.04 7.15 7.15 1ma4A6 TYR 16 HE2 0.35 -0.03 -0.04 -0.04 6.85 7.09 1ma4A6 ARG 17 H -0.33 0.12 0.05 -0.55 8.46 7.74 1ma4A6 ARG 17 HA -0.38 0.03 0.20 -0.75 4.34 3.43 1ma4A6 ARG 17 HB2 -0.90 -0.06 -0.37 -0.04 1.90 0.53 1ma4A6 ARG 17 HB3 -0.26 0.12 0.08 -0.04 1.80 1.70 1ma4A6 ARG 17 HG2 -0.22 0.01 0.02 -0.04 1.67 1.44 1ma4A6 ARG 17 HG3 -0.34 -0.01 0.03 -0.04 1.67 1.31 1ma4A6 ARG 17 HD2 -0.21 0.01 -0.03 -0.04 3.22 2.96 1ma4A6 ARG 17 HD3 -0.13 -0.02 -0.06 -0.04 3.22 2.96