============================================================================= 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 -6.786 1.180 -0.041 -99.200 -91.000 TRP6 2 1.020 -9.033 1.783 -0.421 -99.200 -91.000 TYR 3 0.840 -5.890 4.372 1.953 -99.200 -91.000 PHE 4 1.000 -8.098 7.342 3.047 -99.200 -91.000 TYR 7 0.840 2.685 7.024 -0.675 -99.200 -91.000 TYR 8 0.840 3.208 0.204 -1.607 -99.200 -91.000 TYR 12 0.840 -2.151 -8.756 0.741 -99.200 -91.000 TYR 13 0.840 -7.471 -1.488 -1.800 -99.200 -91.000 TYR 16 0.840 -9.942 -11.209 -1.154 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma6A10 LYS 1 HA 0.13 -0.07 0.16 -0.75 4.32 3.78 1ma6A10 LYS 1 HB2 0.06 -0.17 -0.08 -0.04 1.87 1.64 1ma6A10 LYS 1 HB3 0.17 -0.02 -0.04 -0.04 1.79 1.86 1ma6A10 LYS 1 HG2 0.04 -0.21 0.05 -0.04 1.46 1.30 1ma6A10 LYS 1 HG3 -0.10 0.03 -0.08 -0.04 1.46 1.26 1ma6A10 LYS 1 HD2 0.01 -0.13 -0.20 -0.04 1.69 1.33 1ma6A10 LYS 1 HD3 0.14 0.11 -0.42 -0.04 1.68 1.47 1ma6A10 LYS 1 HE2 0.39 0.00 0.03 -0.04 2.99 3.37 1ma6A10 LYS 1 HE3 0.19 -0.05 0.02 -0.04 2.99 3.11 1ma6A10 TRP 2 H 0.03 0.09 0.03 -0.55 7.97 7.56 1ma6A10 TRP 2 HA -0.37 -0.02 0.39 -0.75 4.62 3.87 1ma6A10 TRP 2 HB2 -1.19 0.02 0.08 -0.04 3.23 2.10 1ma6A10 TRP 2 HB3 -0.57 -0.05 -0.13 -0.04 3.23 2.44 1ma6A10 TRP 2 HD1 -0.60 -0.03 0.01 -0.04 7.22 6.56 1ma6A10 TRP 2 HE1 -0.10 0.04 0.02 -0.04 10.20 10.11 1ma6A10 TRP 2 HE3 -0.58 -0.01 -0.08 -0.04 7.59 6.88 1ma6A10 TRP 2 HZ2 0.24 0.03 -0.02 -0.04 7.44 7.65 1ma6A10 TRP 2 HZ3 -0.08 0.02 -0.05 -0.04 7.13 6.99 1ma6A10 TRP 2 HH2 0.05 0.03 -0.03 -0.04 7.19 7.20 1ma6A10 TYR 3 H -0.31 0.06 0.02 -0.55 8.29 7.51 1ma6A10 TYR 3 HA -0.78 0.05 0.25 -0.75 4.56 3.33 1ma6A10 TYR 3 HB2 -2.15 -0.11 0.21 -0.04 3.06 0.97 1ma6A10 TYR 3 HB3 -3.08 -0.04 -0.21 -0.04 2.98 -0.39 1ma6A10 TYR 3 HD2 -1.02 -0.17 -0.47 -0.04 7.15 5.44 1ma6A10 TYR 3 HE2 0.20 -0.07 0.02 -0.04 6.85 6.96 1ma6A10 PHE 4 H -1.67 0.11 0.10 -0.55 8.34 6.33 1ma6A10 PHE 4 HA -0.18 0.03 0.30 -0.75 4.62 4.02 1ma6A10 PHE 4 HB2 -0.40 -0.00 0.03 -0.04 3.15 2.74 1ma6A10 PHE 4 HB3 -0.28 0.03 0.05 -0.04 3.06 2.82 1ma6A10 PHE 4 HD2 -1.30 0.03 0.05 -0.04 7.28 6.02 1ma6A10 PHE 4 HE2 -0.70 0.02 0.04 -0.04 7.38 6.69 1ma6A10 PHE 4 HZ -0.25 0.01 0.03 -0.04 7.32 7.07 1ma6A10 ARG 5 H 0.33 0.04 -0.31 -0.55 8.46 7.97 1ma6A10 ARG 5 HA -0.14 0.02 0.38 -0.75 4.34 3.85 1ma6A10 ARG 5 HB2 0.30 0.15 0.05 -0.04 1.90 2.36 1ma6A10 ARG 5 HB3 -0.04 -0.02 -0.08 -0.04 1.80 1.62 1ma6A10 ARG 5 HG2 0.32 -0.04 0.01 -0.04 1.67 1.92 1ma6A10 ARG 5 HG3 0.17 -0.02 -0.01 -0.04 1.67 1.77 1ma6A10 ARG 5 HD2 -0.07 -0.02 -0.03 -0.04 3.22 3.05 1ma6A10 ARG 5 HD3 -0.31 0.05 -0.02 -0.04 3.22 2.90 1ma6A10 VAL 6 H 0.10 0.20 -0.37 -0.55 8.24 7.63 1ma6A10 VAL 6 HA 0.09 -0.35 0.18 -0.75 4.13 3.30 1ma6A10 VAL 6 HB -0.04 -0.13 -0.09 -0.04 2.12 1.82 1ma6A10 VAL 6 HG13 -0.00 0.05 -0.49 -0.04 0.97 0.49 1ma6A10 VAL 6 HG23 0.03 -0.03 -0.02 -0.04 0.95 0.89 1ma6A10 TYR 7 H 0.42 0.13 -0.08 -0.55 8.29 8.21 1ma6A10 TYR 7 HA 0.05 0.08 0.44 -0.75 4.56 4.38 1ma6A10 TYR 7 HB2 0.05 -0.06 0.17 -0.04 3.06 3.18 1ma6A10 TYR 7 HB3 0.04 0.36 -0.33 -0.04 2.98 3.02 1ma6A10 TYR 7 HD2 0.07 0.01 -0.19 -0.04 7.15 7.00 1ma6A10 TYR 7 HE2 0.05 -0.02 -0.06 -0.04 6.85 6.78 1ma6A10 TYR 8 H 0.15 -0.07 0.04 -0.55 8.29 7.86 1ma6A10 TYR 8 HA -0.21 0.24 0.70 -0.75 4.56 4.54 1ma6A10 TYR 8 HB2 -0.53 0.19 -0.13 -0.04 3.06 2.55 1ma6A10 TYR 8 HB3 -0.05 0.14 0.05 -0.04 2.98 3.08 1ma6A10 TYR 8 HD2 -0.03 0.15 0.00 -0.04 7.15 7.23 1ma6A10 TYR 8 HE2 0.02 -0.09 0.02 -0.04 6.85 6.76 1ma6A10 ARG 9 H -1.53 -0.02 0.15 -0.55 8.46 6.51 1ma6A10 ARG 9 HA -0.21 0.03 0.34 -0.75 4.34 3.74 1ma6A10 ARG 9 HB2 -0.13 0.00 0.23 -0.04 1.90 1.96 1ma6A10 ARG 9 HB3 -0.12 0.34 -0.09 -0.04 1.80 1.88 1ma6A10 ARG 9 HG2 -0.15 -0.00 0.10 -0.04 1.67 1.57 1ma6A10 ARG 9 HG3 -0.07 0.05 -0.06 -0.04 1.67 1.54 1ma6A10 ARG 9 HD2 0.04 0.05 -0.14 -0.04 3.22 3.14 1ma6A10 ARG 9 HD3 -1.13 -0.18 -0.23 -0.04 3.22 1.64 1ma6A10 GLY 10 H -0.79 -0.01 0.07 -0.55 8.43 7.16 1ma6A10 GLY 10 HA2 -0.13 0.24 0.73 -0.51 4.01 4.33 1ma6A10 GLY 10 HA3 -0.29 0.05 0.36 -0.51 4.01 3.63 1ma6A10 ILE 11 H 0.46 0.21 0.09 -0.55 8.25 8.46 1ma6A10 ILE 11 HA 0.31 0.10 0.39 -0.75 4.18 4.23 1ma6A10 ILE 11 HB 0.32 0.12 -0.04 -0.04 1.89 2.24 1ma6A10 ILE 11 HG12 0.23 0.09 -0.01 -0.04 1.49 1.75 1ma6A10 ILE 11 HG13 0.35 -0.04 0.01 -0.04 1.21 1.49 1ma6A10 ILE 11 HG23 0.39 -0.04 -0.11 -0.04 0.93 1.14 1ma6A10 ILE 11 HD13 0.16 0.02 -0.27 -0.04 0.88 0.75 1ma6A10 TYR 12 H 0.21 0.82 -0.29 -0.55 8.29 8.47 1ma6A10 TYR 12 HA -0.06 0.02 0.24 -0.75 4.56 4.00 1ma6A10 TYR 12 HB2 0.05 -0.01 -0.56 -0.04 3.06 2.50 1ma6A10 TYR 12 HB3 0.03 0.09 0.32 -0.04 2.98 3.38 1ma6A10 TYR 12 HD2 -0.03 0.00 -0.01 -0.04 7.15 7.07 1ma6A10 TYR 12 HE2 -0.08 -0.04 -0.02 -0.04 6.85 6.67 1ma6A10 TYR 13 H 0.23 0.13 0.01 -0.55 8.29 8.11 1ma6A10 TYR 13 HA -0.05 0.18 0.44 -0.75 4.56 4.38 1ma6A10 TYR 13 HB2 -0.67 0.06 0.03 -0.04 3.06 2.44 1ma6A10 TYR 13 HB3 -0.32 0.05 0.07 -0.04 2.98 2.73 1ma6A10 TYR 13 HD2 -1.13 0.04 0.01 -0.04 7.15 6.03 1ma6A10 TYR 13 HE2 -0.57 0.04 -0.00 -0.04 6.85 6.28 1ma6A10 ARG 14 H -1.86 0.08 -0.03 -0.55 8.46 6.09 1ma6A10 ARG 14 HA -0.45 0.26 0.76 -0.75 4.34 4.15 1ma6A10 ARG 14 HB2 -0.50 0.07 0.14 -0.04 1.90 1.57 1ma6A10 ARG 14 HB3 -1.42 -0.02 0.01 -0.04 1.80 0.33 1ma6A10 ARG 14 HG2 -1.74 -0.09 0.00 -0.04 1.67 -0.20 1ma6A10 ARG 14 HG3 -0.58 0.06 -0.09 -0.04 1.67 1.02 1ma6A10 ARG 14 HD2 -0.26 0.04 0.02 -0.04 3.22 2.99 1ma6A10 ARG 14 HD3 -0.29 -0.01 0.01 -0.04 3.22 2.89 1ma6A10 ARG 15 H -0.46 0.16 -0.73 -0.55 8.46 6.88 1ma6A10 ARG 15 HA -0.64 0.22 0.66 -0.75 4.34 3.83 1ma6A10 ARG 15 HB2 -1.48 0.05 0.01 -0.04 1.90 0.45 1ma6A10 ARG 15 HB3 -1.62 0.00 -0.05 -0.04 1.80 0.10 1ma6A10 ARG 15 HG2 -0.59 -0.15 -0.14 -0.04 1.67 0.74 1ma6A10 ARG 15 HG3 -1.03 -0.00 -0.02 -0.04 1.67 0.58 1ma6A10 ARG 15 HD2 -0.43 0.02 -0.02 -0.04 3.22 2.75 1ma6A10 ARG 15 HD3 -0.55 0.09 0.01 -0.04 3.22 2.73 1ma6A10 TYR 16 H -0.15 0.12 -0.11 -0.55 8.29 7.60 1ma6A10 TYR 16 HA -0.03 0.02 0.28 -0.75 4.56 4.08 1ma6A10 TYR 16 HB2 -0.06 0.00 0.13 -0.04 3.06 3.09 1ma6A10 TYR 16 HB3 -0.11 -0.02 -0.06 -0.04 2.98 2.75 1ma6A10 TYR 16 HD2 -0.14 -0.08 -0.32 -0.04 7.15 6.57 1ma6A10 TYR 16 HE2 -0.13 -0.01 -0.03 -0.04 6.85 6.64 1ma6A10 ARG 17 H 0.13 -0.02 -0.32 -0.55 8.46 7.69 1ma6A10 ARG 17 HA 0.25 -0.01 0.11 -0.75 4.34 3.94 1ma6A10 ARG 17 HB2 0.04 0.18 0.15 -0.04 1.90 2.23 1ma6A10 ARG 17 HB3 0.05 -0.03 0.03 -0.04 1.80 1.82 1ma6A10 ARG 17 HG2 0.10 -0.02 -0.67 -0.04 1.67 1.04 1ma6A10 ARG 17 HG3 0.07 0.01 -0.12 -0.04 1.67 1.59 1ma6A10 ARG 17 HD2 0.19 -0.08 -0.06 -0.04 3.22 3.23 1ma6A10 ARG 17 HD3 0.08 0.02 -0.07 -0.04 3.22 3.22