============================================================================= 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 -3.469 2.005 0.838 -99.200 -91.000 TRP6 2 1.020 -2.093 3.889 0.446 -99.200 -91.000 TYR 3 0.840 -6.393 3.298 2.211 -99.200 -91.000 PHE 4 1.000 -4.511 8.100 3.311 -99.200 -91.000 TYR 7 0.840 1.968 6.879 0.041 -99.200 -91.000 TYR 8 0.840 2.718 -0.703 -2.752 -99.200 -91.000 TYR 12 0.840 -3.380 -7.862 -4.010 -99.200 -91.000 TYR 13 0.840 -6.875 -1.724 2.737 -99.200 -91.000 TYR 16 0.840 -7.586 -10.621 2.904 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma6A17 LYS 1 HA 0.20 0.04 0.01 -0.75 4.32 3.82 1ma6A17 LYS 1 HB2 -0.04 0.15 -0.23 -0.04 1.87 1.71 1ma6A17 LYS 1 HB3 -0.01 -0.21 -0.01 -0.04 1.79 1.51 1ma6A17 LYS 1 HG2 0.01 0.02 -0.02 -0.04 1.46 1.43 1ma6A17 LYS 1 HG3 0.07 0.05 0.05 -0.04 1.46 1.59 1ma6A17 LYS 1 HD2 0.02 0.09 -0.07 -0.04 1.69 1.69 1ma6A17 LYS 1 HD3 0.00 0.03 -0.19 -0.04 1.68 1.48 1ma6A17 LYS 1 HE2 -0.03 -0.05 -0.05 -0.04 2.99 2.82 1ma6A17 LYS 1 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 1ma6A17 TRP 2 H 0.37 0.08 0.17 -0.55 7.97 8.04 1ma6A17 TRP 2 HA -0.10 0.10 0.48 -0.75 4.62 4.34 1ma6A17 TRP 2 HB2 -0.44 0.09 0.11 -0.04 3.23 2.94 1ma6A17 TRP 2 HB3 -0.12 -0.19 0.24 -0.04 3.23 3.12 1ma6A17 TRP 2 HD1 -0.62 -0.02 0.08 -0.04 7.22 6.62 1ma6A17 TRP 2 HE1 0.03 0.09 0.05 -0.04 10.20 10.33 1ma6A17 TRP 2 HE3 -0.14 -0.09 -0.01 -0.04 7.59 7.31 1ma6A17 TRP 2 HZ2 0.14 0.08 0.04 -0.04 7.44 7.65 1ma6A17 TRP 2 HZ3 -0.66 -0.11 0.07 -0.04 7.13 6.39 1ma6A17 TRP 2 HH2 -0.93 0.09 0.03 -0.04 7.19 6.34 1ma6A17 TYR 3 H -1.22 0.02 0.12 -0.55 8.29 6.67 1ma6A17 TYR 3 HA -0.06 0.37 0.87 -0.75 4.56 4.98 1ma6A17 TYR 3 HB2 -0.11 -0.03 0.13 -0.04 3.06 3.00 1ma6A17 TYR 3 HB3 -0.08 0.12 -0.00 -0.04 2.98 2.98 1ma6A17 TYR 3 HD2 -0.73 -0.01 -0.06 -0.04 7.15 6.31 1ma6A17 TYR 3 HE2 -0.73 0.03 0.01 -0.04 6.85 6.12 1ma6A17 PHE 4 H 0.14 0.18 0.09 -0.55 8.34 8.20 1ma6A17 PHE 4 HA -0.12 0.09 0.35 -0.75 4.62 4.19 1ma6A17 PHE 4 HB2 -0.18 0.08 0.04 -0.04 3.15 3.04 1ma6A17 PHE 4 HB3 -0.27 -0.00 0.08 -0.04 3.06 2.83 1ma6A17 PHE 4 HD2 -0.41 -0.07 -0.28 -0.04 7.28 6.48 1ma6A17 PHE 4 HE2 -0.42 0.01 -0.02 -0.04 7.38 6.91 1ma6A17 PHE 4 HZ -0.14 0.03 -0.00 -0.04 7.32 7.17 1ma6A17 ARG 5 H -1.96 0.06 0.27 -0.55 8.46 6.27 1ma6A17 ARG 5 HA -0.46 0.12 0.52 -0.75 4.34 3.78 1ma6A17 ARG 5 HB2 -1.09 -0.11 0.11 -0.04 1.90 0.77 1ma6A17 ARG 5 HB3 -0.94 0.04 0.03 -0.04 1.80 0.89 1ma6A17 ARG 5 HG2 -3.63 -0.07 0.09 -0.04 1.67 -1.99 1ma6A17 ARG 5 HG3 -0.69 0.00 0.03 -0.04 1.67 0.98 1ma6A17 ARG 5 HD2 -0.12 0.00 -0.02 -0.04 3.22 3.04 1ma6A17 ARG 5 HD3 -0.18 0.04 0.00 -0.04 3.22 3.04 1ma6A17 VAL 6 H -0.32 0.48 0.01 -0.55 8.24 7.85 1ma6A17 VAL 6 HA 0.47 -0.23 0.15 -0.75 4.13 3.76 1ma6A17 VAL 6 HB 0.11 0.04 -0.40 -0.04 2.12 1.83 1ma6A17 VAL 6 HG13 -0.02 0.05 -0.65 -0.04 0.97 0.30 1ma6A17 VAL 6 HG23 0.08 0.00 -0.04 -0.04 0.95 0.95 1ma6A17 TYR 7 H 0.14 -0.11 -0.07 -0.55 8.29 7.71 1ma6A17 TYR 7 HA 0.06 0.28 0.85 -0.75 4.56 4.99 1ma6A17 TYR 7 HB2 0.05 -0.00 0.09 -0.04 3.06 3.16 1ma6A17 TYR 7 HB3 0.06 0.17 -0.11 -0.04 2.98 3.07 1ma6A17 TYR 7 HD2 0.03 0.07 -0.14 -0.04 7.15 7.07 1ma6A17 TYR 7 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.75 1ma6A17 TYR 8 H 0.22 -0.04 0.04 -0.55 8.29 7.97 1ma6A17 TYR 8 HA -0.01 0.27 0.94 -0.75 4.56 5.01 1ma6A17 TYR 8 HB2 -0.11 0.05 0.01 -0.04 3.06 2.97 1ma6A17 TYR 8 HB3 -0.36 -0.14 0.14 -0.04 2.98 2.59 1ma6A17 TYR 8 HD2 -0.28 -0.13 -0.11 -0.04 7.15 6.59 1ma6A17 TYR 8 HE2 -0.12 0.04 -0.62 -0.04 6.85 6.10 1ma6A17 ARG 9 H -0.17 -0.01 0.01 -0.55 8.46 7.73 1ma6A17 ARG 9 HA -0.24 -0.00 0.27 -0.75 4.34 3.61 1ma6A17 ARG 9 HB2 -0.37 -0.03 0.10 -0.04 1.90 1.56 1ma6A17 ARG 9 HB3 -0.36 0.20 0.43 -0.04 1.80 2.03 1ma6A17 ARG 9 HG2 -0.62 0.12 -0.15 -0.04 1.67 0.98 1ma6A17 ARG 9 HG3 -2.66 -0.24 -0.63 -0.04 1.67 -1.90 1ma6A17 ARG 9 HD2 -0.34 -0.01 -0.05 -0.04 3.22 2.78 1ma6A17 ARG 9 HD3 -0.53 0.01 0.02 -0.04 3.22 2.68 1ma6A17 GLY 10 H -0.07 0.12 0.05 -0.55 8.43 7.98 1ma6A17 GLY 10 HA2 -0.03 -0.10 0.41 -0.51 4.01 3.77 1ma6A17 GLY 10 HA3 -0.14 0.16 0.36 -0.51 4.01 3.88 1ma6A17 ILE 11 H -0.17 -0.01 0.12 -0.55 8.25 7.64 1ma6A17 ILE 11 HA -0.03 0.22 0.33 -0.75 4.18 3.95 1ma6A17 ILE 11 HB -0.23 -0.15 0.12 -0.04 1.89 1.58 1ma6A17 ILE 11 HG12 -0.70 0.09 0.05 -0.04 1.49 0.88 1ma6A17 ILE 11 HG13 -0.84 0.06 0.00 -0.04 1.21 0.40 1ma6A17 ILE 11 HG23 -0.12 0.03 -0.01 -0.04 0.93 0.79 1ma6A17 ILE 11 HD13 -2.28 -0.03 0.12 -0.04 0.88 -1.35 1ma6A17 TYR 12 H -0.02 -0.10 -0.47 -0.55 8.29 7.14 1ma6A17 TYR 12 HA -0.07 -0.09 0.25 -0.75 4.56 3.90 1ma6A17 TYR 12 HB2 -0.01 0.22 -0.45 -0.04 3.06 2.78 1ma6A17 TYR 12 HB3 -0.06 0.02 0.29 -0.04 2.98 3.19 1ma6A17 TYR 12 HD2 -0.02 -0.10 -0.02 -0.04 7.15 6.97 1ma6A17 TYR 12 HE2 0.00 0.05 -0.14 -0.04 6.85 6.72 1ma6A17 TYR 13 H 0.18 -0.09 -0.11 -0.55 8.29 7.72 1ma6A17 TYR 13 HA -0.07 0.26 0.52 -0.75 4.56 4.50 1ma6A17 TYR 13 HB2 0.07 0.10 0.03 -0.04 3.06 3.21 1ma6A17 TYR 13 HB3 0.07 -0.03 0.02 -0.04 2.98 2.99 1ma6A17 TYR 13 HD2 0.14 -0.02 -0.07 -0.04 7.15 7.16 1ma6A17 TYR 13 HE2 0.03 0.02 -0.01 -0.04 6.85 6.84 1ma6A17 ARG 14 H -1.20 -0.11 0.04 -0.55 8.46 6.64 1ma6A17 ARG 14 HA -0.30 0.29 0.80 -0.75 4.34 4.38 1ma6A17 ARG 14 HB2 -1.63 -0.12 0.05 -0.04 1.90 0.16 1ma6A17 ARG 14 HB3 -0.33 0.08 -0.07 -0.04 1.80 1.44 1ma6A17 ARG 14 HG2 0.05 -0.00 -0.10 -0.04 1.67 1.57 1ma6A17 ARG 14 HG3 0.07 -0.00 -0.02 -0.04 1.67 1.68 1ma6A17 ARG 14 HD2 0.01 0.05 0.12 -0.04 3.22 3.36 1ma6A17 ARG 14 HD3 0.11 0.02 0.01 -0.04 3.22 3.31 1ma6A17 ARG 15 H -0.32 -0.22 -0.11 -0.55 8.46 7.26 1ma6A17 ARG 15 HA -0.06 0.09 0.31 -0.75 4.34 3.93 1ma6A17 ARG 15 HB2 -0.21 -0.25 0.08 -0.04 1.90 1.48 1ma6A17 ARG 15 HB3 0.07 0.16 -0.12 -0.04 1.80 1.87 1ma6A17 ARG 15 HG2 -0.47 -0.01 -0.01 -0.04 1.67 1.15 1ma6A17 ARG 15 HG3 -0.13 0.15 -0.03 -0.04 1.67 1.62 1ma6A17 ARG 15 HD2 -0.13 0.04 0.01 -0.04 3.22 3.10 1ma6A17 ARG 15 HD3 -0.11 0.08 -0.01 -0.04 3.22 3.14 1ma6A17 TYR 16 H 0.16 0.05 -0.29 -0.55 8.29 7.66 1ma6A17 TYR 16 HA 0.06 0.03 0.28 -0.75 4.56 4.18 1ma6A17 TYR 16 HB2 0.02 0.27 -0.45 -0.04 3.06 2.87 1ma6A17 TYR 16 HB3 0.03 -0.04 0.05 -0.04 2.98 2.98 1ma6A17 TYR 16 HD2 0.01 0.03 -0.05 -0.04 7.15 7.09 1ma6A17 TYR 16 HE2 0.02 -0.03 0.00 -0.04 6.85 6.80 1ma6A17 ARG 17 H 0.21 0.51 0.35 -0.55 8.46 8.97 1ma6A17 ARG 17 HA 0.11 0.21 0.66 -0.75 4.34 4.56 1ma6A17 ARG 17 HB2 0.05 -0.01 0.06 -0.04 1.90 1.96 1ma6A17 ARG 17 HB3 0.05 -0.01 -0.01 -0.04 1.80 1.80 1ma6A17 ARG 17 HG2 0.07 0.05 0.11 -0.04 1.67 1.86 1ma6A17 ARG 17 HG3 0.04 -0.03 0.05 -0.04 1.67 1.69 1ma6A17 ARG 17 HD2 0.02 -0.03 0.04 -0.04 3.22 3.20 1ma6A17 ARG 17 HD3 0.09 -0.03 0.12 -0.04 3.22 3.36