============================================================================= 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 -3.434 1.764 0.104 -99.200 -91.000 TRP6 2 1.020 -2.164 3.737 -0.183 -99.200 -91.000 TYR 3 0.840 -6.259 3.022 1.632 -99.200 -91.000 PHE 4 1.000 -5.991 5.953 3.594 -99.200 -91.000 TYR 7 0.840 2.253 7.313 -0.317 -99.200 -91.000 TYR 8 0.840 3.052 0.175 -1.593 -99.200 -91.000 TYR 12 0.840 -3.408 -7.929 -1.242 -99.200 -91.000 TYR 13 0.840 -6.775 -2.908 0.659 -99.200 -91.000 TYR 16 0.840 -4.325 -9.995 8.087 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma6A13 LYS 1 HA 0.26 -0.32 0.00 -0.75 4.32 3.50 1ma6A13 LYS 1 HB2 0.07 0.03 0.00 -0.04 1.87 1.92 1ma6A13 LYS 1 HB3 0.14 0.07 0.04 -0.04 1.79 1.99 1ma6A13 LYS 1 HG2 0.12 0.14 -0.15 -0.04 1.46 1.52 1ma6A13 LYS 1 HG3 0.15 -0.27 -0.30 -0.04 1.46 0.99 1ma6A13 LYS 1 HD2 0.07 0.03 -0.05 -0.04 1.69 1.70 1ma6A13 LYS 1 HD3 0.03 -0.00 0.01 -0.04 1.68 1.69 1ma6A13 LYS 1 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 1ma6A13 LYS 1 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.96 1ma6A13 TRP 2 H -0.07 -0.00 0.05 -0.55 7.97 7.39 1ma6A13 TRP 2 HA -0.26 0.10 0.39 -0.75 4.62 4.10 1ma6A13 TRP 2 HB2 -1.14 0.04 0.04 -0.04 3.23 2.13 1ma6A13 TRP 2 HB3 -0.38 0.01 0.15 -0.04 3.23 2.96 1ma6A13 TRP 2 HD1 -0.37 -0.03 0.03 -0.04 7.22 6.82 1ma6A13 TRP 2 HE1 0.16 0.06 0.03 -0.04 10.20 10.42 1ma6A13 TRP 2 HE3 -0.17 0.00 -0.27 -0.04 7.59 7.11 1ma6A13 TRP 2 HZ2 0.34 0.04 -0.00 -0.04 7.44 7.78 1ma6A13 TRP 2 HZ3 -0.04 -0.19 -0.00 -0.04 7.13 6.86 1ma6A13 TRP 2 HH2 0.12 0.02 -0.01 -0.04 7.19 7.28 1ma6A13 TYR 3 H -1.22 -0.00 -0.04 -0.55 8.29 6.48 1ma6A13 TYR 3 HA -0.26 0.30 0.82 -0.75 4.56 4.66 1ma6A13 TYR 3 HB2 -0.68 -0.15 0.22 -0.04 3.06 2.41 1ma6A13 TYR 3 HB3 -0.49 0.10 -0.01 -0.04 2.98 2.54 1ma6A13 TYR 3 HD2 -1.72 0.15 -0.06 -0.04 7.15 5.48 1ma6A13 TYR 3 HE2 -1.48 0.02 0.01 -0.04 6.85 5.36 1ma6A13 PHE 4 H -0.90 0.10 0.12 -0.55 8.34 7.10 1ma6A13 PHE 4 HA -0.18 0.08 0.33 -0.75 4.62 4.10 1ma6A13 PHE 4 HB2 -0.29 0.05 -0.01 -0.04 3.15 2.86 1ma6A13 PHE 4 HB3 -0.28 0.05 0.12 -0.04 3.06 2.90 1ma6A13 PHE 4 HD2 -0.50 0.04 -0.02 -0.04 7.28 6.74 1ma6A13 PHE 4 HE2 -0.66 0.03 0.01 -0.04 7.38 6.72 1ma6A13 PHE 4 HZ -0.93 0.03 0.00 -0.04 7.32 6.38 1ma6A13 ARG 5 H -0.02 0.16 0.07 -0.55 8.46 8.12 1ma6A13 ARG 5 HA -0.17 0.04 0.34 -0.75 4.34 3.80 1ma6A13 ARG 5 HB2 -0.13 0.05 0.33 -0.04 1.90 2.10 1ma6A13 ARG 5 HB3 -1.18 0.00 0.02 -0.04 1.80 0.60 1ma6A13 ARG 5 HG2 0.09 -0.15 -1.01 -0.04 1.67 0.56 1ma6A13 ARG 5 HG3 0.13 -0.00 -0.13 -0.04 1.67 1.63 1ma6A13 ARG 5 HD2 0.01 0.01 -0.09 -0.04 3.22 3.11 1ma6A13 ARG 5 HD3 -0.05 0.04 -0.04 -0.04 3.22 3.13 1ma6A13 VAL 6 H 0.15 0.51 -0.86 -0.55 8.24 7.48 1ma6A13 VAL 6 HA 0.59 -0.19 0.16 -0.75 4.13 3.93 1ma6A13 VAL 6 HB 0.17 0.19 -0.12 -0.04 2.12 2.31 1ma6A13 VAL 6 HG13 0.05 0.04 -0.42 -0.04 0.97 0.60 1ma6A13 VAL 6 HG23 0.12 -0.01 0.04 -0.04 0.95 1.06 1ma6A13 TYR 7 H 0.63 -0.07 -0.16 -0.55 8.29 8.14 1ma6A13 TYR 7 HA 0.12 0.21 0.71 -0.75 4.56 4.84 1ma6A13 TYR 7 HB2 0.11 -0.03 0.16 -0.04 3.06 3.25 1ma6A13 TYR 7 HB3 0.16 0.22 -0.14 -0.04 2.98 3.18 1ma6A13 TYR 7 HD2 0.18 0.00 -0.18 -0.04 7.15 7.11 1ma6A13 TYR 7 HE2 0.34 -0.03 -0.06 -0.04 6.85 7.06 1ma6A13 TYR 8 H 0.23 -0.01 -0.04 -0.55 8.29 7.93 1ma6A13 TYR 8 HA -0.10 0.23 0.74 -0.75 4.56 4.68 1ma6A13 TYR 8 HB2 -0.20 0.15 -0.13 -0.04 3.06 2.84 1ma6A13 TYR 8 HB3 -0.44 -0.08 0.06 -0.04 2.98 2.48 1ma6A13 TYR 8 HD2 -0.18 0.11 -0.13 -0.04 7.15 6.91 1ma6A13 TYR 8 HE2 -0.12 0.02 -0.05 -0.04 6.85 6.66 1ma6A13 ARG 9 H -1.37 0.00 0.06 -0.55 8.46 6.60 1ma6A13 ARG 9 HA -0.41 0.10 0.41 -0.75 4.34 3.69 1ma6A13 ARG 9 HB2 -0.08 -0.06 0.04 -0.04 1.90 1.76 1ma6A13 ARG 9 HB3 -0.05 0.30 0.46 -0.04 1.80 2.47 1ma6A13 ARG 9 HG2 0.05 0.16 -0.07 -0.04 1.67 1.77 1ma6A13 ARG 9 HG3 0.24 -0.29 -0.62 -0.04 1.67 0.96 1ma6A13 ARG 9 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 1ma6A13 ARG 9 HD3 0.01 0.06 -0.03 -0.04 3.22 3.21 1ma6A13 GLY 10 H 0.07 0.24 -0.00 -0.55 8.43 8.19 1ma6A13 GLY 10 HA2 -0.16 0.11 0.35 -0.51 4.01 3.80 1ma6A13 GLY 10 HA3 0.06 0.08 0.36 -0.51 4.01 4.01 1ma6A13 ILE 11 H -1.08 0.31 -0.93 -0.55 8.25 6.01 1ma6A13 ILE 11 HA -0.20 0.19 0.52 -0.75 4.18 3.94 1ma6A13 ILE 11 HB -0.64 -0.18 0.08 -0.04 1.89 1.12 1ma6A13 ILE 11 HG12 -0.94 0.10 0.01 -0.04 1.49 0.61 1ma6A13 ILE 11 HG13 -3.05 -0.16 -0.11 -0.04 1.21 -2.15 1ma6A13 ILE 11 HG23 0.20 0.05 0.03 -0.04 0.93 1.17 1ma6A13 ILE 11 HD13 -3.13 0.02 0.10 -0.04 0.88 -2.17 1ma6A13 TYR 12 H -0.15 0.21 0.08 -0.55 8.29 7.88 1ma6A13 TYR 12 HA -0.36 0.01 0.26 -0.75 4.56 3.72 1ma6A13 TYR 12 HB2 -0.14 0.09 -0.62 -0.04 3.06 2.35 1ma6A13 TYR 12 HB3 -0.16 0.08 0.02 -0.04 2.98 2.88 1ma6A13 TYR 12 HD2 -0.12 -0.04 0.02 -0.04 7.15 6.97 1ma6A13 TYR 12 HE2 -0.07 0.01 -0.00 -0.04 6.85 6.74 1ma6A13 TYR 13 H 0.22 -0.09 -0.55 -0.55 8.29 7.32 1ma6A13 TYR 13 HA 0.38 0.02 0.26 -0.75 4.56 4.46 1ma6A13 TYR 13 HB2 0.27 0.06 0.06 -0.04 3.06 3.40 1ma6A13 TYR 13 HB3 0.40 -0.03 0.04 -0.04 2.98 3.36 1ma6A13 TYR 13 HD2 0.11 -0.03 -0.03 -0.04 7.15 7.17 1ma6A13 TYR 13 HE2 -0.05 0.04 -0.01 -0.04 6.85 6.79 1ma6A13 ARG 14 H -0.02 -0.03 0.22 -0.55 8.46 8.08 1ma6A13 ARG 14 HA 0.13 0.20 0.85 -0.75 4.34 4.76 1ma6A13 ARG 14 HB2 0.15 -0.18 0.22 -0.04 1.90 2.04 1ma6A13 ARG 14 HB3 0.19 0.06 0.04 -0.04 1.80 2.04 1ma6A13 ARG 14 HG2 0.37 -0.14 -0.07 -0.04 1.67 1.79 1ma6A13 ARG 14 HG3 0.29 -0.00 0.04 -0.04 1.67 1.95 1ma6A13 ARG 14 HD2 0.14 0.05 -0.02 -0.04 3.22 3.35 1ma6A13 ARG 14 HD3 0.18 0.01 -0.08 -0.04 3.22 3.28 1ma6A13 ARG 15 H -0.14 -0.00 0.15 -0.55 8.46 7.92 1ma6A13 ARG 15 HA -0.18 -0.01 0.39 -0.75 4.34 3.78 1ma6A13 ARG 15 HB2 -0.55 0.17 -0.05 -0.04 1.90 1.44 1ma6A13 ARG 15 HB3 -0.44 -0.06 0.12 -0.04 1.80 1.38 1ma6A13 ARG 15 HG2 -0.98 -0.05 0.09 -0.04 1.67 0.69 1ma6A13 ARG 15 HG3 -2.02 -0.01 0.04 -0.04 1.67 -0.37 1ma6A13 ARG 15 HD2 -0.33 -0.01 0.07 -0.04 3.22 2.91 1ma6A13 ARG 15 HD3 -0.29 -0.01 0.07 -0.04 3.22 2.94 1ma6A13 TYR 16 H 0.21 0.14 0.22 -0.55 8.29 8.32 1ma6A13 TYR 16 HA 0.09 -0.01 0.34 -0.75 4.56 4.22 1ma6A13 TYR 16 HB2 0.04 -0.08 0.18 -0.04 3.06 3.16 1ma6A13 TYR 16 HB3 0.04 0.24 0.07 -0.04 2.98 3.30 1ma6A13 TYR 16 HD2 0.01 -0.03 -0.44 -0.04 7.15 6.65 1ma6A13 TYR 16 HE2 0.02 -0.07 -0.06 -0.04 6.85 6.70 1ma6A13 ARG 17 H -0.04 -0.07 -0.66 -0.55 8.46 7.14 1ma6A13 ARG 17 HA -0.31 0.14 0.18 -0.75 4.34 3.59 1ma6A13 ARG 17 HB2 -0.03 -0.02 0.01 -0.04 1.90 1.82 1ma6A13 ARG 17 HB3 -0.09 0.01 0.04 -0.04 1.80 1.72 1ma6A13 ARG 17 HG2 -0.09 0.01 -0.00 -0.04 1.67 1.54 1ma6A13 ARG 17 HG3 -0.14 0.08 -0.13 -0.04 1.67 1.44 1ma6A13 ARG 17 HD2 -0.09 -0.06 -0.01 -0.04 3.22 3.02 1ma6A13 ARG 17 HD3 0.08 0.01 -0.02 -0.04 3.22 3.24