============================================================================= 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 -5.132 1.893 0.938 -99.200 -91.000 TRP6 2 1.020 -3.955 3.916 1.203 -99.200 -91.000 TYR 3 0.840 -8.027 3.843 1.891 -99.200 -91.000 PHE 4 1.000 -4.611 7.474 3.485 -99.200 -91.000 TYR 7 0.840 2.365 6.608 -0.038 -99.200 -91.000 TYR 8 0.840 3.779 1.110 -2.467 -99.200 -91.000 TYR 12 0.840 0.952 -6.089 4.646 -99.200 -91.000 TYR 13 0.840 -4.376 -4.683 -0.433 -99.200 -91.000 TYR 16 0.840 -3.444 -2.991 10.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma6A16 LYS 1 HA -0.19 -0.04 0.26 -0.75 4.32 3.59 1ma6A16 LYS 1 HB2 -0.20 0.13 0.25 -0.04 1.87 2.01 1ma6A16 LYS 1 HB3 -0.19 -0.10 0.19 -0.04 1.79 1.65 1ma6A16 LYS 1 HG2 -0.05 0.03 0.03 -0.04 1.46 1.43 1ma6A16 LYS 1 HG3 -0.06 0.10 0.01 -0.04 1.46 1.47 1ma6A16 LYS 1 HD2 -0.11 -0.07 0.05 -0.04 1.69 1.51 1ma6A16 LYS 1 HD3 -0.07 -0.02 0.08 -0.04 1.68 1.64 1ma6A16 LYS 1 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.85 1ma6A16 LYS 1 HE3 -0.04 -0.04 0.01 -0.04 2.99 2.87 1ma6A16 TRP 2 H -0.32 -0.09 0.02 -0.55 7.97 7.03 1ma6A16 TRP 2 HA -0.23 0.33 1.04 -0.75 4.62 5.01 1ma6A16 TRP 2 HB2 -0.75 0.01 0.07 -0.04 3.23 2.52 1ma6A16 TRP 2 HB3 -0.34 0.08 -0.02 -0.04 3.23 2.91 1ma6A16 TRP 2 HD1 -0.13 0.03 0.01 -0.04 7.22 7.09 1ma6A16 TRP 2 HE1 0.21 0.14 0.11 -0.04 10.20 10.62 1ma6A16 TRP 2 HE3 -0.25 0.31 -0.26 -0.04 7.59 7.36 1ma6A16 TRP 2 HZ2 0.20 0.07 0.05 -0.04 7.44 7.72 1ma6A16 TRP 2 HZ3 -0.81 -0.20 -0.06 -0.04 7.13 6.03 1ma6A16 TRP 2 HH2 -1.15 0.03 0.07 -0.04 7.19 6.10 1ma6A16 TYR 3 H -0.89 -0.01 0.07 -0.55 8.29 6.91 1ma6A16 TYR 3 HA 0.05 0.28 0.68 -0.75 4.56 4.81 1ma6A16 TYR 3 HB2 -0.08 -0.05 0.12 -0.04 3.06 3.02 1ma6A16 TYR 3 HB3 -0.09 0.09 0.04 -0.04 2.98 2.97 1ma6A16 TYR 3 HD2 -1.14 -0.03 0.08 -0.04 7.15 6.02 1ma6A16 TYR 3 HE2 -1.26 0.01 0.04 -0.04 6.85 5.61 1ma6A16 PHE 4 H 0.34 0.04 0.08 -0.55 8.34 8.26 1ma6A16 PHE 4 HA 0.03 0.14 0.38 -0.75 4.62 4.41 1ma6A16 PHE 4 HB2 -0.02 0.07 0.01 -0.04 3.15 3.17 1ma6A16 PHE 4 HB3 -0.14 0.03 0.12 -0.04 3.06 3.02 1ma6A16 PHE 4 HD2 -0.37 0.04 0.07 -0.04 7.28 6.98 1ma6A16 PHE 4 HE2 -0.29 0.05 0.05 -0.04 7.38 7.14 1ma6A16 PHE 4 HZ 0.25 0.04 0.04 -0.04 7.32 7.61 1ma6A16 ARG 5 H -0.88 -0.02 -0.02 -0.55 8.46 6.99 1ma6A16 ARG 5 HA -0.10 0.20 0.54 -0.75 4.34 4.23 1ma6A16 ARG 5 HB2 -1.41 -0.16 0.14 -0.04 1.90 0.43 1ma6A16 ARG 5 HB3 -0.48 0.09 0.09 -0.04 1.80 1.46 1ma6A16 ARG 5 HG2 0.10 0.07 0.06 -0.04 1.67 1.86 1ma6A16 ARG 5 HG3 -1.07 -0.08 0.15 -0.04 1.67 0.63 1ma6A16 ARG 5 HD2 0.14 0.05 0.04 -0.04 3.22 3.41 1ma6A16 ARG 5 HD3 0.36 0.05 0.05 -0.04 3.22 3.64 1ma6A16 VAL 6 H -0.37 -0.01 -0.00 -0.55 8.24 7.31 1ma6A16 VAL 6 HA -0.38 -0.02 0.26 -0.75 4.13 3.23 1ma6A16 VAL 6 HB 0.12 -0.31 -0.26 -0.04 2.12 1.63 1ma6A16 VAL 6 HG13 0.22 0.07 -1.05 -0.04 0.97 0.16 1ma6A16 VAL 6 HG23 0.01 0.10 -0.05 -0.04 0.95 0.96 1ma6A16 TYR 7 H -0.89 -0.15 -0.60 -0.55 8.29 6.11 1ma6A16 TYR 7 HA 0.04 0.14 0.29 -0.75 4.56 4.27 1ma6A16 TYR 7 HB2 0.00 0.01 -0.08 -0.04 3.06 2.95 1ma6A16 TYR 7 HB3 0.02 0.04 0.05 -0.04 2.98 3.05 1ma6A16 TYR 7 HD2 0.05 -0.13 -0.02 -0.04 7.15 7.01 1ma6A16 TYR 7 HE2 -0.06 0.01 -0.01 -0.04 6.85 6.76 1ma6A16 TYR 8 H 0.74 -0.13 -0.40 -0.55 8.29 7.96 1ma6A16 TYR 8 HA 0.02 0.30 0.84 -0.75 4.56 4.97 1ma6A16 TYR 8 HB2 -0.02 0.04 0.14 -0.04 3.06 3.17 1ma6A16 TYR 8 HB3 -0.01 -0.00 -0.11 -0.04 2.98 2.82 1ma6A16 TYR 8 HD2 0.03 0.05 -0.08 -0.04 7.15 7.12 1ma6A16 TYR 8 HE2 -0.08 0.07 -0.06 -0.04 6.85 6.73 1ma6A16 ARG 9 H -0.88 -0.04 0.17 -0.55 8.46 7.16 1ma6A16 ARG 9 HA -0.44 0.49 0.97 -0.75 4.34 4.60 1ma6A16 ARG 9 HB2 -0.26 0.06 0.02 -0.04 1.90 1.68 1ma6A16 ARG 9 HB3 -0.21 0.08 -0.08 -0.04 1.80 1.55 1ma6A16 ARG 9 HG2 -0.17 0.02 0.02 -0.04 1.67 1.51 1ma6A16 ARG 9 HG3 -0.40 -0.23 0.12 -0.04 1.67 1.12 1ma6A16 ARG 9 HD2 -0.12 0.03 -0.04 -0.04 3.22 3.06 1ma6A16 ARG 9 HD3 -0.11 -0.03 -0.03 -0.04 3.22 3.01 1ma6A16 GLY 10 H -1.54 -0.05 0.15 -0.55 8.43 6.44 1ma6A16 GLY 10 HA2 -0.18 0.09 0.33 -0.51 4.01 3.74 1ma6A16 GLY 10 HA3 -0.06 -0.03 0.31 -0.51 4.01 3.72 1ma6A16 ILE 11 H -0.74 -0.13 -1.08 -0.55 8.25 5.75 1ma6A16 ILE 11 HA 0.07 -0.14 0.25 -0.75 4.18 3.61 1ma6A16 ILE 11 HB -0.40 0.32 -0.08 -0.04 1.89 1.68 1ma6A16 ILE 11 HG12 -0.41 -0.19 0.08 -0.04 1.49 0.93 1ma6A16 ILE 11 HG13 -0.29 -0.04 -0.01 -0.04 1.21 0.83 1ma6A16 ILE 11 HG23 -0.15 -0.03 -0.30 -0.04 0.93 0.41 1ma6A16 ILE 11 HD13 -2.48 -0.00 0.04 -0.04 0.88 -1.60 1ma6A16 TYR 12 H 0.07 0.02 0.14 -0.55 8.29 7.97 1ma6A16 TYR 12 HA -0.28 0.23 0.62 -0.75 4.56 4.37 1ma6A16 TYR 12 HB2 -0.12 -0.04 0.09 -0.04 3.06 2.96 1ma6A16 TYR 12 HB3 -0.20 0.03 -0.17 -0.04 2.98 2.60 1ma6A16 TYR 12 HD2 -0.17 0.08 -0.02 -0.04 7.15 6.99 1ma6A16 TYR 12 HE2 -0.08 0.03 0.01 -0.04 6.85 6.76 1ma6A16 TYR 13 H 0.02 -0.09 -0.08 -0.55 8.29 7.58 1ma6A16 TYR 13 HA 0.28 -0.05 0.32 -0.75 4.56 4.35 1ma6A16 TYR 13 HB2 0.28 0.01 -0.05 -0.04 3.06 3.25 1ma6A16 TYR 13 HB3 -0.19 0.03 -0.11 -0.04 2.98 2.67 1ma6A16 TYR 13 HD2 -0.04 0.01 -0.37 -0.04 7.15 6.72 1ma6A16 TYR 13 HE2 -0.03 0.05 0.02 -0.04 6.85 6.84 1ma6A16 ARG 14 H -0.62 0.45 0.42 -0.55 8.46 8.16 1ma6A16 ARG 14 HA 0.19 0.18 0.89 -0.75 4.34 4.85 1ma6A16 ARG 14 HB2 0.08 0.05 0.08 -0.04 1.90 2.06 1ma6A16 ARG 14 HB3 0.22 0.00 0.05 -0.04 1.80 2.03 1ma6A16 ARG 14 HG2 0.48 0.03 0.09 -0.04 1.67 2.23 1ma6A16 ARG 14 HG3 -0.33 0.10 0.29 -0.04 1.67 1.69 1ma6A16 ARG 14 HD2 0.05 0.04 0.07 -0.04 3.22 3.35 1ma6A16 ARG 14 HD3 0.15 0.04 0.06 -0.04 3.22 3.43 1ma6A16 ARG 15 H -0.25 0.09 0.15 -0.55 8.46 7.90 1ma6A16 ARG 15 HA -0.18 0.02 0.31 -0.75 4.34 3.74 1ma6A16 ARG 15 HB2 -0.56 -0.17 0.17 -0.04 1.90 1.29 1ma6A16 ARG 15 HB3 -0.65 0.07 0.12 -0.04 1.80 1.30 1ma6A16 ARG 15 HG2 -1.55 -0.02 -0.05 -0.04 1.67 0.01 1ma6A16 ARG 15 HG3 -0.62 0.26 -0.39 -0.04 1.67 0.88 1ma6A16 ARG 15 HD2 -0.16 0.37 -0.34 -0.04 3.22 3.05 1ma6A16 ARG 15 HD3 -0.06 -0.06 -0.15 -0.04 3.22 2.91 1ma6A16 TYR 16 H -0.18 0.09 0.08 -0.55 8.29 7.73 1ma6A16 TYR 16 HA 0.04 -0.01 0.40 -0.75 4.56 4.24 1ma6A16 TYR 16 HB2 0.03 0.39 -0.37 -0.04 3.06 3.06 1ma6A16 TYR 16 HB3 0.03 -0.04 0.18 -0.04 2.98 3.10 1ma6A16 TYR 16 HD2 0.08 0.05 0.01 -0.04 7.15 7.25 1ma6A16 TYR 16 HE2 0.10 -0.02 -0.00 -0.04 6.85 6.89 1ma6A16 ARG 17 H 0.13 0.65 0.15 -0.55 8.46 8.85 1ma6A16 ARG 17 HA 0.05 0.20 0.65 -0.75 4.34 4.49 1ma6A16 ARG 17 HB2 0.02 -0.01 0.05 -0.04 1.90 1.92 1ma6A16 ARG 17 HB3 0.03 0.03 -0.11 -0.04 1.80 1.71 1ma6A16 ARG 17 HG2 0.04 0.09 0.09 -0.04 1.67 1.85 1ma6A16 ARG 17 HG3 0.01 -0.01 0.02 -0.04 1.67 1.64 1ma6A16 ARG 17 HD2 -0.07 -0.01 -0.03 -0.04 3.22 3.07 1ma6A16 ARG 17 HD3 -0.04 -0.06 -0.11 -0.04 3.22 2.97