============================================================================= 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 -4.121 0.333 -1.024 -99.200 -91.000 TRP6 2 1.020 -2.100 0.985 -1.981 -99.200 -91.000 TYR 3 0.840 -8.759 4.269 0.799 -99.200 -91.000 PHE 4 1.000 -4.804 4.113 2.913 -99.200 -91.000 TYR 7 0.840 2.595 6.902 -0.595 -99.200 -91.000 TYR 8 0.840 2.989 0.785 -1.113 -99.200 -91.000 TYR 12 0.840 -2.667 -7.516 -2.947 -99.200 -91.000 TYR 13 0.840 -6.134 -0.336 3.762 -99.200 -91.000 TYR 16 0.840 -7.311 -9.566 -0.235 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma6A8 LYS 1 HA -0.52 0.00 0.12 -0.75 4.32 3.16 1ma6A8 LYS 1 HB2 -0.27 -0.13 0.07 -0.04 1.87 1.50 1ma6A8 LYS 1 HB3 -1.59 -0.14 0.15 -0.04 1.79 0.17 1ma6A8 LYS 1 HG2 -0.12 0.01 0.05 -0.04 1.46 1.35 1ma6A8 LYS 1 HG3 -0.19 0.30 0.19 -0.04 1.46 1.72 1ma6A8 LYS 1 HD2 -0.37 -0.03 0.09 -0.04 1.69 1.34 1ma6A8 LYS 1 HD3 -0.41 -0.00 0.06 -0.04 1.68 1.29 1ma6A8 LYS 1 HE2 -0.12 0.00 0.02 -0.04 2.99 2.85 1ma6A8 LYS 1 HE3 -0.12 0.01 0.00 -0.04 2.99 2.84 1ma6A8 TRP 2 H -1.20 -0.02 0.03 -0.55 7.97 6.22 1ma6A8 TRP 2 HA -0.12 0.09 0.29 -0.75 4.62 4.12 1ma6A8 TRP 2 HB2 0.88 -0.27 0.11 -0.04 3.23 3.91 1ma6A8 TRP 2 HB3 0.37 0.09 0.00 -0.04 3.23 3.65 1ma6A8 TRP 2 HD1 0.52 0.10 -0.16 -0.04 7.22 7.64 1ma6A8 TRP 2 HE1 0.31 -0.27 0.01 -0.04 10.20 10.21 1ma6A8 TRP 2 HE3 0.37 -0.05 -0.03 -0.04 7.59 7.85 1ma6A8 TRP 2 HZ2 -0.04 -0.12 0.09 -0.04 7.44 7.34 1ma6A8 TRP 2 HZ3 0.25 0.06 -0.15 -0.04 7.13 7.26 1ma6A8 TRP 2 HH2 -0.52 -0.15 -0.42 -0.04 7.19 6.07 1ma6A8 TYR 3 H 1.18 -0.04 -0.09 -0.55 8.29 8.78 1ma6A8 TYR 3 HA 0.23 0.15 0.32 -0.75 4.56 4.51 1ma6A8 TYR 3 HB2 0.13 -0.00 0.02 -0.04 3.06 3.17 1ma6A8 TYR 3 HB3 0.13 0.41 0.49 -0.04 2.98 3.97 1ma6A8 TYR 3 HD2 0.25 -0.03 -0.06 -0.04 7.15 7.27 1ma6A8 TYR 3 HE2 -0.57 0.01 -0.04 -0.04 6.85 6.21 1ma6A8 PHE 4 H 0.10 0.18 0.02 -0.55 8.34 8.09 1ma6A8 PHE 4 HA -0.12 0.14 0.33 -0.75 4.62 4.21 1ma6A8 PHE 4 HB2 -0.19 0.07 0.21 -0.04 3.15 3.20 1ma6A8 PHE 4 HB3 -0.46 0.05 0.13 -0.04 3.06 2.74 1ma6A8 PHE 4 HD2 0.13 -0.12 -0.04 -0.04 7.28 7.21 1ma6A8 PHE 4 HE2 -0.18 -0.04 -0.01 -0.04 7.38 7.10 1ma6A8 PHE 4 HZ -1.30 -0.01 -0.02 -0.04 7.32 5.96 1ma6A8 ARG 5 H 0.18 0.94 0.33 -0.55 8.46 9.36 1ma6A8 ARG 5 HA -0.31 0.09 0.30 -0.75 4.34 3.67 1ma6A8 ARG 5 HB2 -0.89 -0.04 -0.16 -0.04 1.90 0.78 1ma6A8 ARG 5 HB3 -0.60 0.25 0.32 -0.04 1.80 1.73 1ma6A8 ARG 5 HG2 -0.38 0.02 -0.24 -0.04 1.67 1.03 1ma6A8 ARG 5 HG3 0.14 -0.24 -1.06 -0.04 1.67 0.47 1ma6A8 ARG 5 HD2 0.58 -0.05 -0.39 -0.04 3.22 3.32 1ma6A8 ARG 5 HD3 0.71 -0.03 -0.16 -0.04 3.22 3.70 1ma6A8 VAL 6 H 0.33 0.03 -0.05 -0.55 8.24 8.01 1ma6A8 VAL 6 HA 0.33 -0.05 0.35 -0.75 4.13 4.01 1ma6A8 VAL 6 HB 0.18 0.04 0.11 -0.04 2.12 2.41 1ma6A8 VAL 6 HG13 0.10 0.07 -0.16 -0.04 0.97 0.94 1ma6A8 VAL 6 HG23 0.12 0.01 0.03 -0.04 0.95 1.07 1ma6A8 TYR 7 H 0.63 -0.17 -0.08 -0.55 8.29 8.12 1ma6A8 TYR 7 HA 0.11 0.10 0.43 -0.75 4.56 4.45 1ma6A8 TYR 7 HB2 0.06 -0.04 0.19 -0.04 3.06 3.24 1ma6A8 TYR 7 HB3 0.07 0.40 -0.25 -0.04 2.98 3.16 1ma6A8 TYR 7 HD2 0.10 -0.07 -0.23 -0.04 7.15 6.90 1ma6A8 TYR 7 HE2 -0.15 -0.05 -0.09 -0.04 6.85 6.52 1ma6A8 TYR 8 H 0.53 0.04 0.17 -0.55 8.29 8.48 1ma6A8 TYR 8 HA -0.00 0.21 0.51 -0.75 4.56 4.52 1ma6A8 TYR 8 HB2 -0.68 0.31 -0.22 -0.04 3.06 2.43 1ma6A8 TYR 8 HB3 0.28 -0.11 -0.17 -0.04 2.98 2.94 1ma6A8 TYR 8 HD2 -0.34 0.09 0.01 -0.04 7.15 6.87 1ma6A8 TYR 8 HE2 -0.08 0.04 -0.01 -0.04 6.85 6.76 1ma6A8 ARG 9 H -1.12 0.22 0.02 -0.55 8.46 7.03 1ma6A8 ARG 9 HA -0.18 0.03 0.62 -0.75 4.34 4.06 1ma6A8 ARG 9 HB2 -0.25 0.04 0.15 -0.04 1.90 1.80 1ma6A8 ARG 9 HB3 -0.18 0.13 -0.11 -0.04 1.80 1.59 1ma6A8 ARG 9 HG2 -0.10 0.03 -0.08 -0.04 1.67 1.48 1ma6A8 ARG 9 HG3 -0.24 -0.03 0.09 -0.04 1.67 1.45 1ma6A8 ARG 9 HD2 -0.14 0.00 0.13 -0.04 3.22 3.17 1ma6A8 ARG 9 HD3 -0.11 0.03 0.03 -0.04 3.22 3.13 1ma6A8 GLY 10 H -0.04 -0.13 0.13 -0.55 8.43 7.84 1ma6A8 GLY 10 HA2 0.03 0.24 0.64 -0.51 4.01 4.42 1ma6A8 GLY 10 HA3 0.07 0.11 0.27 -0.51 4.01 3.95 1ma6A8 ILE 11 H 0.46 -0.11 0.14 -0.55 8.25 8.20 1ma6A8 ILE 11 HA 0.11 0.18 0.37 -0.75 4.18 4.08 1ma6A8 ILE 11 HB -0.45 -0.17 0.05 -0.04 1.89 1.27 1ma6A8 ILE 11 HG12 -0.70 0.14 0.04 -0.04 1.49 0.93 1ma6A8 ILE 11 HG13 -1.39 -0.18 0.11 -0.04 1.21 -0.28 1ma6A8 ILE 11 HG23 -0.56 0.06 0.03 -0.04 0.93 0.42 1ma6A8 ILE 11 HD13 -2.13 0.02 -0.03 -0.04 0.88 -1.30 1ma6A8 TYR 12 H 1.02 -0.03 -0.28 -0.55 8.29 8.45 1ma6A8 TYR 12 HA 0.43 -0.08 0.26 -0.75 4.56 4.42 1ma6A8 TYR 12 HB2 0.27 0.21 -0.33 -0.04 3.06 3.17 1ma6A8 TYR 12 HB3 0.28 0.10 0.13 -0.04 2.98 3.46 1ma6A8 TYR 12 HD2 0.25 -0.09 -0.00 -0.04 7.15 7.27 1ma6A8 TYR 12 HE2 0.06 0.04 -0.10 -0.04 6.85 6.81 1ma6A8 TYR 13 H 0.93 -0.08 -0.67 -0.55 8.29 7.92 1ma6A8 TYR 13 HA 0.08 0.30 0.83 -0.75 4.56 5.01 1ma6A8 TYR 13 HB2 0.08 0.06 0.12 -0.04 3.06 3.29 1ma6A8 TYR 13 HB3 0.16 0.10 -0.02 -0.04 2.98 3.18 1ma6A8 TYR 13 HD2 0.29 -0.06 -0.12 -0.04 7.15 7.21 1ma6A8 TYR 13 HE2 0.13 -0.03 -0.03 -0.04 6.85 6.88 1ma6A8 ARG 14 H 0.43 -0.11 -0.52 -0.55 8.46 7.71 1ma6A8 ARG 14 HA -0.05 0.16 0.36 -0.75 4.34 4.06 1ma6A8 ARG 14 HB2 -0.24 0.16 0.14 -0.04 1.90 1.91 1ma6A8 ARG 14 HB3 0.39 -0.18 -0.36 -0.04 1.80 1.60 1ma6A8 ARG 14 HG2 -0.24 0.04 -0.09 -0.04 1.67 1.34 1ma6A8 ARG 14 HG3 -0.07 0.01 -0.44 -0.04 1.67 1.13 1ma6A8 ARG 14 HD2 -0.07 0.02 -0.15 -0.04 3.22 2.97 1ma6A8 ARG 14 HD3 -0.11 -0.01 0.06 -0.04 3.22 3.12 1ma6A8 ARG 15 H 0.31 -0.14 -0.02 -0.55 8.46 8.06 1ma6A8 ARG 15 HA -0.05 0.19 0.26 -0.75 4.34 3.99 1ma6A8 ARG 15 HB2 0.10 -0.25 0.09 -0.04 1.90 1.81 1ma6A8 ARG 15 HB3 0.27 0.12 -0.11 -0.04 1.80 2.04 1ma6A8 ARG 15 HG2 -0.29 0.08 0.03 -0.04 1.67 1.45 1ma6A8 ARG 15 HG3 -0.46 -0.10 0.00 -0.04 1.67 1.08 1ma6A8 ARG 15 HD2 -0.03 0.08 -0.06 -0.04 3.22 3.16 1ma6A8 ARG 15 HD3 -0.19 0.05 -0.00 -0.04 3.22 3.04 1ma6A8 TYR 16 H 0.52 -0.12 -0.77 -0.55 8.29 7.37 1ma6A8 TYR 16 HA 0.09 0.01 0.26 -0.75 4.56 4.16 1ma6A8 TYR 16 HB2 0.03 -0.02 -0.09 -0.04 3.06 2.94 1ma6A8 TYR 16 HB3 0.01 0.02 -0.08 -0.04 2.98 2.89 1ma6A8 TYR 16 HD2 0.07 -0.09 -0.04 -0.04 7.15 7.04 1ma6A8 TYR 16 HE2 -0.24 0.01 0.02 -0.04 6.85 6.60 1ma6A8 ARG 17 H 0.11 0.46 -0.54 -0.55 8.46 7.95 1ma6A8 ARG 17 HA 0.03 0.17 0.62 -0.75 4.34 4.41 1ma6A8 ARG 17 HB2 0.00 0.08 0.04 -0.04 1.90 1.98 1ma6A8 ARG 17 HB3 -0.01 -0.01 0.04 -0.04 1.80 1.78 1ma6A8 ARG 17 HG2 -0.00 -0.02 -0.02 -0.04 1.67 1.59 1ma6A8 ARG 17 HG3 0.03 0.03 -0.06 -0.04 1.67 1.62 1ma6A8 ARG 17 HD2 0.10 -0.01 -0.30 -0.04 3.22 2.97 1ma6A8 ARG 17 HD3 0.05 0.07 -0.08 -0.04 3.22 3.21