============================================================================= 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 -5.267 1.864 1.224 -99.200 -91.000 TRP6 2 1.020 -4.322 3.934 1.826 -99.200 -91.000 TYR 3 0.840 -8.575 3.961 1.609 -99.200 -91.000 PHE 4 1.000 -6.865 6.775 3.790 -99.200 -91.000 TYR 7 0.840 2.540 7.035 -0.001 -99.200 -91.000 TYR 8 0.840 2.908 0.283 -1.791 -99.200 -91.000 TYR 12 0.840 -3.495 -8.506 0.238 -99.200 -91.000 TYR 13 0.840 -7.870 -1.991 -0.659 -99.200 -91.000 TYR 16 0.840 -10.737 -11.095 -0.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma6A27 LYS 1 HA -0.24 -0.03 0.31 -0.75 4.32 3.61 1ma6A27 LYS 1 HB2 -0.27 -0.24 0.27 -0.04 1.87 1.58 1ma6A27 LYS 1 HB3 -0.11 0.02 0.27 -0.04 1.79 1.93 1ma6A27 LYS 1 HG2 -0.10 -0.09 0.01 -0.04 1.46 1.23 1ma6A27 LYS 1 HG3 -0.21 -0.12 -0.60 -0.04 1.46 0.49 1ma6A27 LYS 1 HD2 -0.09 -0.02 -0.04 -0.04 1.69 1.51 1ma6A27 LYS 1 HD3 -0.06 -0.03 0.06 -0.04 1.68 1.61 1ma6A27 LYS 1 HE2 -0.02 0.20 0.05 -0.04 2.99 3.18 1ma6A27 LYS 1 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.94 1ma6A27 TRP 2 H -0.54 0.04 0.06 -0.55 7.97 6.99 1ma6A27 TRP 2 HA -0.29 0.28 0.92 -0.75 4.62 4.78 1ma6A27 TRP 2 HB2 -1.64 0.03 0.15 -0.04 3.23 1.73 1ma6A27 TRP 2 HB3 -0.92 -0.01 0.08 -0.04 3.23 2.35 1ma6A27 TRP 2 HD1 -0.18 -0.08 0.04 -0.04 7.22 6.96 1ma6A27 TRP 2 HE1 0.19 0.09 -0.01 -0.04 10.20 10.43 1ma6A27 TRP 2 HE3 -0.14 0.09 -0.29 -0.04 7.59 7.21 1ma6A27 TRP 2 HZ2 0.41 0.07 -0.02 -0.04 7.44 7.85 1ma6A27 TRP 2 HZ3 0.39 0.04 -1.21 -0.04 7.13 6.32 1ma6A27 TRP 2 HH2 0.65 0.13 -0.08 -0.04 7.19 7.85 1ma6A27 TYR 3 H -0.57 0.05 0.08 -0.55 8.29 7.31 1ma6A27 TYR 3 HA -0.01 0.30 0.83 -0.75 4.56 4.93 1ma6A27 TYR 3 HB2 -0.47 0.01 0.16 -0.04 3.06 2.72 1ma6A27 TYR 3 HB3 -0.29 0.10 0.07 -0.04 2.98 2.81 1ma6A27 TYR 3 HD2 -1.56 0.03 0.06 -0.04 7.15 5.64 1ma6A27 TYR 3 HE2 -2.36 0.05 0.02 -0.04 6.85 4.52 1ma6A27 PHE 4 H -0.82 0.13 0.10 -0.55 8.34 7.20 1ma6A27 PHE 4 HA 0.22 0.14 0.36 -0.75 4.62 4.58 1ma6A27 PHE 4 HB2 0.12 0.06 0.24 -0.04 3.15 3.53 1ma6A27 PHE 4 HB3 -0.01 0.04 0.13 -0.04 3.06 3.18 1ma6A27 PHE 4 HD2 -0.01 0.04 0.03 -0.04 7.28 7.30 1ma6A27 PHE 4 HE2 -0.76 0.03 0.02 -0.04 7.38 6.63 1ma6A27 PHE 4 HZ -0.84 0.03 0.03 -0.04 7.32 6.50 1ma6A27 ARG 5 H 0.47 0.92 0.01 -0.55 8.46 9.31 1ma6A27 ARG 5 HA 0.45 0.15 0.54 -0.75 4.34 4.72 1ma6A27 ARG 5 HB2 0.56 -0.01 0.01 -0.04 1.90 2.42 1ma6A27 ARG 5 HB3 0.61 0.18 -0.15 -0.04 1.80 2.39 1ma6A27 ARG 5 HG2 -2.21 0.02 -0.11 -0.04 1.67 -0.67 1ma6A27 ARG 5 HG3 0.16 -0.06 -0.18 -0.04 1.67 1.55 1ma6A27 ARG 5 HD2 -0.66 0.06 0.05 -0.04 3.22 2.64 1ma6A27 ARG 5 HD3 -0.19 0.03 0.10 -0.04 3.22 3.12 1ma6A27 VAL 6 H 0.17 0.08 -0.05 -0.55 8.24 7.89 1ma6A27 VAL 6 HA 0.02 0.07 0.30 -0.75 4.13 3.77 1ma6A27 VAL 6 HB 0.09 0.10 0.06 -0.04 2.12 2.32 1ma6A27 VAL 6 HG13 0.17 0.09 -0.35 -0.04 0.97 0.84 1ma6A27 VAL 6 HG23 0.07 0.00 0.05 -0.04 0.95 1.03 1ma6A27 TYR 7 H 0.47 -0.06 -1.32 -0.55 8.29 6.82 1ma6A27 TYR 7 HA 0.04 0.15 0.61 -0.75 4.56 4.61 1ma6A27 TYR 7 HB2 0.05 -0.02 0.15 -0.04 3.06 3.19 1ma6A27 TYR 7 HB3 0.06 0.10 0.10 -0.04 2.98 3.19 1ma6A27 TYR 7 HD2 0.05 -0.06 -0.07 -0.04 7.15 7.03 1ma6A27 TYR 7 HE2 0.02 -0.02 -0.02 -0.04 6.85 6.80 1ma6A27 TYR 8 H -0.12 0.08 -0.51 -0.55 8.29 7.18 1ma6A27 TYR 8 HA -0.18 0.13 0.43 -0.75 4.56 4.19 1ma6A27 TYR 8 HB2 -0.35 0.14 0.01 -0.04 3.06 2.83 1ma6A27 TYR 8 HB3 -0.76 -0.11 -0.30 -0.04 2.98 1.77 1ma6A27 TYR 8 HD2 -0.31 -0.01 -0.12 -0.04 7.15 6.67 1ma6A27 TYR 8 HE2 -0.16 0.03 -0.16 -0.04 6.85 6.52 1ma6A27 ARG 9 H -0.56 0.24 0.07 -0.55 8.46 7.66 1ma6A27 ARG 9 HA -0.62 0.29 1.01 -0.75 4.34 4.27 1ma6A27 ARG 9 HB2 -0.25 0.01 0.04 -0.04 1.90 1.66 1ma6A27 ARG 9 HB3 -0.23 0.05 -0.06 -0.04 1.80 1.52 1ma6A27 ARG 9 HG2 -0.26 -0.04 0.25 -0.04 1.67 1.57 1ma6A27 ARG 9 HG3 -0.18 0.02 0.04 -0.04 1.67 1.51 1ma6A27 ARG 9 HD2 -0.10 0.03 -0.01 -0.04 3.22 3.10 1ma6A27 ARG 9 HD3 -0.10 -0.01 -0.01 -0.04 3.22 3.06 1ma6A27 GLY 10 H -0.69 0.17 0.13 -0.55 8.43 7.50 1ma6A27 GLY 10 HA2 -0.19 0.05 0.27 -0.51 4.01 3.63 1ma6A27 GLY 10 HA3 -0.21 0.20 0.56 -0.51 4.01 4.05 1ma6A27 ILE 11 H -0.33 0.11 0.05 -0.55 8.25 7.54 1ma6A27 ILE 11 HA 0.16 0.10 0.29 -0.75 4.18 3.97 1ma6A27 ILE 11 HB -0.34 -0.09 0.13 -0.04 1.89 1.54 1ma6A27 ILE 11 HG12 -0.29 0.07 0.01 -0.04 1.49 1.24 1ma6A27 ILE 11 HG13 -0.18 0.03 0.02 -0.04 1.21 1.05 1ma6A27 ILE 11 HG23 0.21 -0.02 -0.13 -0.04 0.93 0.95 1ma6A27 ILE 11 HD13 -2.32 -0.04 0.03 -0.04 0.88 -1.49 1ma6A27 TYR 12 H 0.02 -0.02 -0.30 -0.55 8.29 7.44 1ma6A27 TYR 12 HA -0.18 -0.08 0.14 -0.75 4.56 3.68 1ma6A27 TYR 12 HB2 -0.05 0.05 -0.15 -0.04 3.06 2.87 1ma6A27 TYR 12 HB3 0.01 0.34 0.16 -0.04 2.98 3.44 1ma6A27 TYR 12 HD2 -0.04 0.00 0.03 -0.04 7.15 7.10 1ma6A27 TYR 12 HE2 -0.00 -0.07 0.08 -0.04 6.85 6.82 1ma6A27 TYR 13 H 0.24 -0.04 -0.15 -0.55 8.29 7.80 1ma6A27 TYR 13 HA 0.17 0.13 0.25 -0.75 4.56 4.35 1ma6A27 TYR 13 HB2 0.15 0.07 -0.02 -0.04 3.06 3.23 1ma6A27 TYR 13 HB3 0.61 -0.02 0.06 -0.04 2.98 3.59 1ma6A27 TYR 13 HD2 0.12 0.04 -0.04 -0.04 7.15 7.22 1ma6A27 TYR 13 HE2 -0.01 0.09 -0.02 -0.04 6.85 6.87 1ma6A27 ARG 14 H -1.27 -0.10 -0.30 -0.55 8.46 6.24 1ma6A27 ARG 14 HA -0.21 0.29 0.80 -0.75 4.34 4.47 1ma6A27 ARG 14 HB2 -0.05 -0.16 0.09 -0.04 1.90 1.73 1ma6A27 ARG 14 HB3 0.10 0.09 -0.05 -0.04 1.80 1.90 1ma6A27 ARG 14 HG2 0.08 0.07 -0.05 -0.04 1.67 1.72 1ma6A27 ARG 14 HG3 0.23 -0.01 -0.54 -0.04 1.67 1.31 1ma6A27 ARG 14 HD2 0.36 -0.05 -0.04 -0.04 3.22 3.45 1ma6A27 ARG 14 HD3 0.15 0.04 -0.05 -0.04 3.22 3.32 1ma6A27 ARG 15 H -0.50 0.08 0.03 -0.55 8.46 7.52 1ma6A27 ARG 15 HA -0.25 0.05 0.35 -0.75 4.34 3.73 1ma6A27 ARG 15 HB2 -0.42 0.03 -0.36 -0.04 1.90 1.10 1ma6A27 ARG 15 HB3 0.02 0.00 0.09 -0.04 1.80 1.87 1ma6A27 ARG 15 HG2 -0.39 -0.10 -0.02 -0.04 1.67 1.12 1ma6A27 ARG 15 HG3 -0.06 0.06 -0.03 -0.04 1.67 1.60 1ma6A27 ARG 15 HD2 -0.10 0.01 0.00 -0.04 3.22 3.09 1ma6A27 ARG 15 HD3 -0.14 -0.01 0.05 -0.04 3.22 3.08 1ma6A27 TYR 16 H -0.10 0.23 0.38 -0.55 8.29 8.25 1ma6A27 TYR 16 HA 0.28 0.01 0.34 -0.75 4.56 4.44 1ma6A27 TYR 16 HB2 0.06 -0.05 0.16 -0.04 3.06 3.19 1ma6A27 TYR 16 HB3 -0.09 0.16 0.01 -0.04 2.98 3.02 1ma6A27 TYR 16 HD2 -0.08 -0.10 -0.46 -0.04 7.15 6.47 1ma6A27 TYR 16 HE2 -0.02 -0.07 -0.09 -0.04 6.85 6.62 1ma6A27 ARG 17 H -0.07 -0.05 -0.69 -0.55 8.46 7.10 1ma6A27 ARG 17 HA -0.25 0.21 0.44 -0.75 4.34 3.99 1ma6A27 ARG 17 HB2 -0.12 -0.09 -0.03 -0.04 1.90 1.62 1ma6A27 ARG 17 HB3 -0.10 -0.00 0.02 -0.04 1.80 1.69 1ma6A27 ARG 17 HG2 -0.14 -0.03 -0.00 -0.04 1.67 1.46 1ma6A27 ARG 17 HG3 -0.32 0.10 -0.05 -0.04 1.67 1.36 1ma6A27 ARG 17 HD2 -0.27 0.08 -0.01 -0.04 3.22 2.98 1ma6A27 ARG 17 HD3 -0.13 -0.06 -0.01 -0.04 3.22 2.99