============================================================================= 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 -5.756 1.228 1.292 -99.200 -91.000 TRP6 2 1.020 -8.050 1.756 1.156 -99.200 -91.000 TYR 3 0.840 -8.116 5.115 1.883 -99.200 -91.000 PHE 4 1.000 -5.327 6.566 3.737 -99.200 -91.000 TYR 7 0.840 1.910 6.826 0.209 -99.200 -91.000 TYR 8 0.840 2.617 -0.350 -2.111 -99.200 -91.000 TYR 12 0.840 0.974 -7.261 1.111 -99.200 -91.000 TYR 13 0.840 -6.397 -1.807 3.162 -99.200 -91.000 TYR 16 0.840 0.012 -8.699 9.217 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma6A21 LYS 1 HA 0.02 0.01 0.15 -0.75 4.32 3.75 1ma6A21 LYS 1 HB2 0.04 -0.04 0.07 -0.04 1.87 1.90 1ma6A21 LYS 1 HB3 0.08 0.00 -0.07 -0.04 1.79 1.76 1ma6A21 LYS 1 HG2 0.04 -0.01 -0.09 -0.04 1.46 1.37 1ma6A21 LYS 1 HG3 0.04 -0.02 -0.14 -0.04 1.46 1.29 1ma6A21 LYS 1 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.54 1ma6A21 LYS 1 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.65 1ma6A21 LYS 1 HE2 0.04 -0.01 -0.07 -0.04 2.99 2.90 1ma6A21 LYS 1 HE3 0.04 0.04 -0.10 -0.04 2.99 2.92 1ma6A21 TRP 2 H 0.23 0.11 0.06 -0.55 7.97 7.83 1ma6A21 TRP 2 HA 0.01 0.09 0.45 -0.75 4.62 4.41 1ma6A21 TRP 2 HB2 0.07 -0.13 0.04 -0.04 3.23 3.17 1ma6A21 TRP 2 HB3 0.11 -0.04 0.21 -0.04 3.23 3.47 1ma6A21 TRP 2 HD1 0.04 -0.09 -0.08 -0.04 7.22 7.05 1ma6A21 TRP 2 HE1 -1.73 -0.01 -0.03 -0.04 10.20 8.40 1ma6A21 TRP 2 HE3 -0.17 0.15 -0.60 -0.04 7.59 6.93 1ma6A21 TRP 2 HZ2 -0.94 0.01 -0.04 -0.04 7.44 6.43 1ma6A21 TRP 2 HZ3 -0.68 0.02 -0.07 -0.04 7.13 6.36 1ma6A21 TRP 2 HH2 -0.90 0.02 -0.03 -0.04 7.19 6.24 1ma6A21 TYR 3 H 0.24 0.11 0.07 -0.55 8.29 8.17 1ma6A21 TYR 3 HA -0.01 0.19 0.39 -0.75 4.56 4.38 1ma6A21 TYR 3 HB2 -0.18 -0.02 0.19 -0.04 3.06 3.01 1ma6A21 TYR 3 HB3 0.11 0.24 -0.32 -0.04 2.98 2.97 1ma6A21 TYR 3 HD2 -1.43 -0.05 -0.02 -0.04 7.15 5.61 1ma6A21 TYR 3 HE2 -1.78 0.01 -0.03 -0.04 6.85 5.01 1ma6A21 PHE 4 H -0.62 0.19 0.10 -0.55 8.34 7.46 1ma6A21 PHE 4 HA -0.43 0.05 0.30 -0.75 4.62 3.79 1ma6A21 PHE 4 HB2 -0.53 0.05 0.16 -0.04 3.15 2.79 1ma6A21 PHE 4 HB3 -0.99 0.01 0.15 -0.04 3.06 2.19 1ma6A21 PHE 4 HD2 -0.76 0.04 -0.51 -0.04 7.28 6.00 1ma6A21 PHE 4 HE2 -0.40 -0.01 -0.05 -0.04 7.38 6.89 1ma6A21 PHE 4 HZ -0.20 0.00 -0.02 -0.04 7.32 7.06 1ma6A21 ARG 5 H -0.17 0.06 -0.26 -0.55 8.46 7.53 1ma6A21 ARG 5 HA -0.25 0.02 0.34 -0.75 4.34 3.70 1ma6A21 ARG 5 HB2 -1.34 -0.10 0.05 -0.04 1.90 0.47 1ma6A21 ARG 5 HB3 -0.57 0.16 0.49 -0.04 1.80 1.84 1ma6A21 ARG 5 HG2 -0.67 0.01 -0.08 -0.04 1.67 0.89 1ma6A21 ARG 5 HG3 -0.31 0.38 -0.43 -0.04 1.67 1.27 1ma6A21 ARG 5 HD2 -2.01 -0.20 -0.03 -0.04 3.22 0.95 1ma6A21 ARG 5 HD3 -0.61 0.04 0.04 -0.04 3.22 2.65 1ma6A21 VAL 6 H -0.25 0.60 0.14 -0.55 8.24 8.19 1ma6A21 VAL 6 HA -0.06 0.03 0.28 -0.75 4.13 3.62 1ma6A21 VAL 6 HB 0.00 0.01 -0.08 -0.04 2.12 2.01 1ma6A21 VAL 6 HG13 -0.04 0.00 -0.32 -0.04 0.97 0.58 1ma6A21 VAL 6 HG23 0.03 0.01 -0.00 -0.04 0.95 0.94 1ma6A21 TYR 7 H -0.43 0.02 -0.10 -0.55 8.29 7.22 1ma6A21 TYR 7 HA 0.06 0.26 0.89 -0.75 4.56 5.01 1ma6A21 TYR 7 HB2 0.05 -0.02 0.07 -0.04 3.06 3.12 1ma6A21 TYR 7 HB3 0.02 0.10 -0.03 -0.04 2.98 3.02 1ma6A21 TYR 7 HD2 0.08 0.06 -0.16 -0.04 7.15 7.08 1ma6A21 TYR 7 HE2 0.03 0.01 0.01 -0.04 6.85 6.86 1ma6A21 TYR 8 H 0.25 0.04 0.06 -0.55 8.29 8.08 1ma6A21 TYR 8 HA 0.18 0.21 0.77 -0.75 4.56 4.96 1ma6A21 TYR 8 HB2 0.23 0.12 -0.06 -0.04 3.06 3.31 1ma6A21 TYR 8 HB3 0.43 0.03 -0.03 -0.04 2.98 3.37 1ma6A21 TYR 8 HD2 0.21 0.07 -0.14 -0.04 7.15 7.25 1ma6A21 TYR 8 HE2 0.20 -0.01 -0.13 -0.04 6.85 6.87 1ma6A21 ARG 9 H 0.31 0.18 0.08 -0.55 8.46 8.48 1ma6A21 ARG 9 HA -0.07 0.12 0.32 -0.75 4.34 3.96 1ma6A21 ARG 9 HB2 0.02 0.08 0.10 -0.04 1.90 2.05 1ma6A21 ARG 9 HB3 0.17 -0.02 0.13 -0.04 1.80 2.04 1ma6A21 ARG 9 HG2 0.20 0.01 -0.05 -0.04 1.67 1.78 1ma6A21 ARG 9 HG3 -0.59 -0.16 -0.22 -0.04 1.67 0.66 1ma6A21 ARG 9 HD2 -0.09 -0.05 -0.44 -0.04 3.22 2.60 1ma6A21 ARG 9 HD3 -0.03 0.09 -0.04 -0.04 3.22 3.20 1ma6A21 GLY 10 H -2.43 -0.05 -0.78 -0.55 8.43 4.63 1ma6A21 GLY 10 HA2 -0.01 -0.00 0.66 -0.51 4.01 4.14 1ma6A21 GLY 10 HA3 -0.14 -0.07 0.36 -0.51 4.01 3.65 1ma6A21 ILE 11 H 0.35 0.07 0.13 -0.55 8.25 8.25 1ma6A21 ILE 11 HA 0.75 0.14 0.40 -0.75 4.18 4.71 1ma6A21 ILE 11 HB 0.84 -0.14 -0.18 -0.04 1.89 2.37 1ma6A21 ILE 11 HG12 0.42 0.00 0.06 -0.04 1.49 1.93 1ma6A21 ILE 11 HG13 0.52 0.06 0.33 -0.04 1.21 2.08 1ma6A21 ILE 11 HG23 0.54 -0.02 -0.21 -0.04 0.93 1.21 1ma6A21 ILE 11 HD13 0.36 -0.07 -0.03 -0.04 0.88 1.11 1ma6A21 TYR 12 H 0.41 0.06 0.19 -0.55 8.29 8.39 1ma6A21 TYR 12 HA 0.13 0.04 0.33 -0.75 4.56 4.30 1ma6A21 TYR 12 HB2 0.27 0.09 -0.42 -0.04 3.06 2.95 1ma6A21 TYR 12 HB3 0.21 0.08 0.36 -0.04 2.98 3.58 1ma6A21 TYR 12 HD2 0.18 -0.08 0.04 -0.04 7.15 7.26 1ma6A21 TYR 12 HE2 0.06 0.00 -0.07 -0.04 6.85 6.80 1ma6A21 TYR 13 H 0.54 -0.02 -0.03 -0.55 8.29 8.23 1ma6A21 TYR 13 HA 0.18 0.21 0.46 -0.75 4.56 4.65 1ma6A21 TYR 13 HB2 0.25 0.10 0.01 -0.04 3.06 3.38 1ma6A21 TYR 13 HB3 0.42 0.00 0.01 -0.04 2.98 3.38 1ma6A21 TYR 13 HD2 0.09 -0.06 -0.04 -0.04 7.15 7.10 1ma6A21 TYR 13 HE2 -0.76 0.06 -0.02 -0.04 6.85 6.09 1ma6A21 ARG 14 H -1.37 0.00 -0.03 -0.55 8.46 6.51 1ma6A21 ARG 14 HA -0.34 0.28 0.71 -0.75 4.34 4.23 1ma6A21 ARG 14 HB2 -1.72 -0.07 0.03 -0.04 1.90 0.10 1ma6A21 ARG 14 HB3 -0.73 0.03 0.06 -0.04 1.80 1.11 1ma6A21 ARG 14 HG2 -0.30 0.00 0.04 -0.04 1.67 1.37 1ma6A21 ARG 14 HG3 -0.26 0.07 0.11 -0.04 1.67 1.55 1ma6A21 ARG 14 HD2 -0.08 -0.05 -0.05 -0.04 3.22 3.01 1ma6A21 ARG 14 HD3 -0.09 0.02 -0.01 -0.04 3.22 3.10 1ma6A21 ARG 15 H -0.24 -0.00 -0.83 -0.55 8.46 6.84 1ma6A21 ARG 15 HA -0.29 0.26 0.78 -0.75 4.34 4.33 1ma6A21 ARG 15 HB2 -0.98 -0.15 0.09 -0.04 1.90 0.81 1ma6A21 ARG 15 HB3 -1.14 0.08 -0.09 -0.04 1.80 0.61 1ma6A21 ARG 15 HG2 -0.48 -0.18 -0.15 -0.04 1.67 0.82 1ma6A21 ARG 15 HG3 -0.85 -0.01 -0.03 -0.04 1.67 0.75 1ma6A21 ARG 15 HD2 -0.34 0.11 -0.02 -0.04 3.22 2.93 1ma6A21 ARG 15 HD3 -0.33 0.04 -0.14 -0.04 3.22 2.75 1ma6A21 TYR 16 H 0.22 0.10 0.01 -0.55 8.29 8.07 1ma6A21 TYR 16 HA 0.22 -0.04 0.39 -0.75 4.56 4.38 1ma6A21 TYR 16 HB2 0.02 0.01 -0.30 -0.04 3.06 2.76 1ma6A21 TYR 16 HB3 0.02 0.11 0.12 -0.04 2.98 3.19 1ma6A21 TYR 16 HD2 0.09 0.02 0.03 -0.04 7.15 7.25 1ma6A21 TYR 16 HE2 0.05 -0.00 0.00 -0.04 6.85 6.86 1ma6A21 ARG 17 H 0.20 0.07 -0.00 -0.55 8.46 8.17 1ma6A21 ARG 17 HA 0.10 0.12 0.12 -0.75 4.34 3.93 1ma6A21 ARG 17 HB2 0.04 -0.04 0.09 -0.04 1.90 1.94 1ma6A21 ARG 17 HB3 -0.04 0.03 0.05 -0.04 1.80 1.80 1ma6A21 ARG 17 HG2 0.02 -0.00 0.01 -0.04 1.67 1.65 1ma6A21 ARG 17 HG3 0.03 0.04 0.02 -0.04 1.67 1.72 1ma6A21 ARG 17 HD2 0.15 0.06 -0.06 -0.04 3.22 3.33 1ma6A21 ARG 17 HD3 0.39 -0.08 -0.06 -0.04 3.22 3.44