============================================================================= 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 -4.585 0.964 1.357 -99.200 -91.000 TRP6 2 1.020 -3.457 2.929 2.009 -99.200 -91.000 TYR 3 0.840 -7.906 3.254 0.510 -99.200 -91.000 PHE 4 1.000 -4.902 6.572 3.558 -99.200 -91.000 TYR 7 0.840 2.292 6.595 -0.053 -99.200 -91.000 TYR 8 0.840 2.771 -0.061 -2.100 -99.200 -91.000 TYR 12 0.840 -2.429 -9.016 2.049 -99.200 -91.000 TYR 13 0.840 -5.973 -1.861 5.497 -99.200 -91.000 TYR 16 0.840 -6.760 -11.750 7.572 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma6A12 LYS 1 HA -0.22 -0.05 -0.09 -0.75 4.32 3.20 1ma6A12 LYS 1 HB2 0.07 -0.03 -0.06 -0.04 1.87 1.80 1ma6A12 LYS 1 HB3 -2.13 -0.06 -0.01 -0.04 1.79 -0.45 1ma6A12 LYS 1 HG2 -0.76 -0.02 -0.11 -0.04 1.46 0.53 1ma6A12 LYS 1 HG3 -0.77 0.09 -0.16 -0.04 1.46 0.58 1ma6A12 LYS 1 HD2 0.00 0.04 -0.08 -0.04 1.69 1.61 1ma6A12 LYS 1 HD3 -1.35 -0.06 -0.05 -0.04 1.68 0.18 1ma6A12 LYS 1 HE2 -0.13 0.06 -0.06 -0.04 2.99 2.83 1ma6A12 LYS 1 HE3 -0.59 0.01 -0.05 -0.04 2.99 2.31 1ma6A12 TRP 2 H -0.75 0.00 0.06 -0.55 7.97 6.74 1ma6A12 TRP 2 HA -0.23 0.05 0.39 -0.75 4.62 4.07 1ma6A12 TRP 2 HB2 -2.28 0.08 -0.05 -0.04 3.23 0.94 1ma6A12 TRP 2 HB3 -0.43 0.01 0.15 -0.04 3.23 2.92 1ma6A12 TRP 2 HD1 0.20 -0.01 0.07 -0.04 7.22 7.44 1ma6A12 TRP 2 HE1 -0.02 0.00 0.01 -0.04 10.20 10.14 1ma6A12 TRP 2 HE3 0.04 -0.55 -0.38 -0.04 7.59 6.66 1ma6A12 TRP 2 HZ2 0.03 0.07 -0.03 -0.04 7.44 7.46 1ma6A12 TRP 2 HZ3 -0.92 0.02 -0.12 -0.04 7.13 6.08 1ma6A12 TRP 2 HH2 -0.04 0.10 -0.06 -0.04 7.19 7.15 1ma6A12 TYR 3 H 1.05 -0.15 -0.56 -0.55 8.29 8.08 1ma6A12 TYR 3 HA 0.20 0.21 0.53 -0.75 4.56 4.74 1ma6A12 TYR 3 HB2 0.16 0.00 0.09 -0.04 3.06 3.28 1ma6A12 TYR 3 HB3 0.16 0.20 0.17 -0.04 2.98 3.48 1ma6A12 TYR 3 HD2 0.13 0.03 -0.04 -0.04 7.15 7.24 1ma6A12 TYR 3 HE2 -1.43 0.03 -0.03 -0.04 6.85 5.38 1ma6A12 PHE 4 H 0.44 0.14 0.07 -0.55 8.34 8.43 1ma6A12 PHE 4 HA 0.05 0.11 0.31 -0.75 4.62 4.33 1ma6A12 PHE 4 HB2 -0.08 0.07 0.09 -0.04 3.15 3.19 1ma6A12 PHE 4 HB3 -0.25 -0.00 0.12 -0.04 3.06 2.88 1ma6A12 PHE 4 HD2 -0.45 0.01 -0.07 -0.04 7.28 6.73 1ma6A12 PHE 4 HE2 -1.00 0.00 -0.06 -0.04 7.38 6.28 1ma6A12 PHE 4 HZ -0.07 0.02 -0.05 -0.04 7.32 7.17 1ma6A12 ARG 5 H 0.01 -0.25 -0.81 -0.55 8.46 6.86 1ma6A12 ARG 5 HA -0.13 0.24 0.90 -0.75 4.34 4.60 1ma6A12 ARG 5 HB2 0.25 -0.09 -0.05 -0.04 1.90 1.97 1ma6A12 ARG 5 HB3 -0.74 0.07 -0.04 -0.04 1.80 1.04 1ma6A12 ARG 5 HG2 -1.66 -0.17 -0.25 -0.04 1.67 -0.46 1ma6A12 ARG 5 HG3 -0.05 -0.02 -0.10 -0.04 1.67 1.46 1ma6A12 ARG 5 HD2 0.21 -0.03 -0.10 -0.04 3.22 3.26 1ma6A12 ARG 5 HD3 -0.26 0.04 -0.06 -0.04 3.22 2.91 1ma6A12 VAL 6 H 0.24 -0.12 0.00 -0.55 8.24 7.81 1ma6A12 VAL 6 HA 0.15 0.15 0.44 -0.75 4.13 4.12 1ma6A12 VAL 6 HB 0.13 0.01 0.11 -0.04 2.12 2.33 1ma6A12 VAL 6 HG13 0.09 0.04 -0.38 -0.04 0.97 0.68 1ma6A12 VAL 6 HG23 0.07 -0.03 0.08 -0.04 0.95 1.03 1ma6A12 TYR 7 H 0.32 0.34 -0.02 -0.55 8.29 8.38 1ma6A12 TYR 7 HA 0.00 0.10 0.53 -0.75 4.56 4.44 1ma6A12 TYR 7 HB2 0.00 -0.05 0.15 -0.04 3.06 3.12 1ma6A12 TYR 7 HB3 0.00 0.25 -0.24 -0.04 2.98 2.95 1ma6A12 TYR 7 HD2 -0.03 -0.03 -0.20 -0.04 7.15 6.85 1ma6A12 TYR 7 HE2 -0.13 -0.08 -0.08 -0.04 6.85 6.52 1ma6A12 TYR 8 H -0.01 0.34 0.19 -0.55 8.29 8.25 1ma6A12 TYR 8 HA -0.26 0.11 0.45 -0.75 4.56 4.10 1ma6A12 TYR 8 HB2 -0.81 0.18 -0.16 -0.04 3.06 2.24 1ma6A12 TYR 8 HB3 -0.60 -0.06 -0.15 -0.04 2.98 2.13 1ma6A12 TYR 8 HD2 -0.39 -0.09 -0.18 -0.04 7.15 6.46 1ma6A12 TYR 8 HE2 -0.20 0.00 -0.77 -0.04 6.85 5.84 1ma6A12 ARG 9 H -2.14 0.24 0.03 -0.55 8.46 6.03 1ma6A12 ARG 9 HA -0.29 0.13 0.90 -0.75 4.34 4.33 1ma6A12 ARG 9 HB2 -0.27 0.02 -0.03 -0.04 1.90 1.58 1ma6A12 ARG 9 HB3 -0.26 0.07 -0.10 -0.04 1.80 1.48 1ma6A12 ARG 9 HG2 -0.30 0.03 -0.05 -0.04 1.67 1.31 1ma6A12 ARG 9 HG3 -0.79 -0.07 0.11 -0.04 1.67 0.88 1ma6A12 ARG 9 HD2 -0.41 0.04 0.10 -0.04 3.22 2.91 1ma6A12 ARG 9 HD3 -0.24 0.00 -0.02 -0.04 3.22 2.93 1ma6A12 GLY 10 H -0.15 0.14 0.01 -0.55 8.43 7.88 1ma6A12 GLY 10 HA2 -0.04 -0.11 0.39 -0.51 4.01 3.74 1ma6A12 GLY 10 HA3 -0.04 0.15 0.35 -0.51 4.01 3.96 1ma6A12 ILE 11 H -0.25 -0.07 0.08 -0.55 8.25 7.47 1ma6A12 ILE 11 HA -0.02 0.23 0.43 -0.75 4.18 4.06 1ma6A12 ILE 11 HB -0.43 -0.16 0.05 -0.04 1.89 1.31 1ma6A12 ILE 11 HG12 -0.94 0.11 -0.04 -0.04 1.49 0.58 1ma6A12 ILE 11 HG13 -0.67 0.04 -0.13 -0.04 1.21 0.42 1ma6A12 ILE 11 HG23 -0.16 0.04 -0.16 -0.04 0.93 0.60 1ma6A12 ILE 11 HD13 -2.78 -0.04 0.05 -0.04 0.88 -1.93 1ma6A12 TYR 12 H 0.19 -0.09 -0.04 -0.55 8.29 7.80 1ma6A12 TYR 12 HA 0.12 -0.07 0.28 -0.75 4.56 4.14 1ma6A12 TYR 12 HB2 0.05 -0.00 -0.13 -0.04 3.06 2.93 1ma6A12 TYR 12 HB3 0.05 0.35 -0.08 -0.04 2.98 3.25 1ma6A12 TYR 12 HD2 0.04 -0.07 -0.10 -0.04 7.15 6.98 1ma6A12 TYR 12 HE2 0.07 -0.09 -0.33 -0.04 6.85 6.46 1ma6A12 TYR 13 H 0.55 -0.04 0.02 -0.55 8.29 8.26 1ma6A12 TYR 13 HA -0.09 0.30 0.71 -0.75 4.56 4.73 1ma6A12 TYR 13 HB2 0.12 0.09 0.01 -0.04 3.06 3.24 1ma6A12 TYR 13 HB3 0.29 -0.04 -0.03 -0.04 2.98 3.15 1ma6A12 TYR 13 HD2 0.37 -0.03 -0.03 -0.04 7.15 7.41 1ma6A12 TYR 13 HE2 0.15 0.03 -0.02 -0.04 6.85 6.97 1ma6A12 ARG 14 H -0.90 -0.01 -0.01 -0.55 8.46 7.00 1ma6A12 ARG 14 HA -0.39 0.26 0.77 -0.75 4.34 4.22 1ma6A12 ARG 14 HB2 -1.39 -0.05 0.06 -0.04 1.90 0.48 1ma6A12 ARG 14 HB3 -0.33 0.03 0.21 -0.04 1.80 1.67 1ma6A12 ARG 14 HG2 -0.22 0.04 0.03 -0.04 1.67 1.48 1ma6A12 ARG 14 HG3 -0.18 0.08 -0.36 -0.04 1.67 1.17 1ma6A12 ARG 14 HD2 0.30 -0.00 -0.06 -0.04 3.22 3.42 1ma6A12 ARG 14 HD3 0.07 -0.03 -0.01 -0.04 3.22 3.21 1ma6A12 ARG 15 H 0.16 0.21 -0.27 -0.55 8.46 8.01 1ma6A12 ARG 15 HA 0.11 0.27 0.83 -0.75 4.34 4.79 1ma6A12 ARG 15 HB2 0.13 0.06 0.15 -0.04 1.90 2.20 1ma6A12 ARG 15 HB3 0.09 0.09 0.14 -0.04 1.80 2.08 1ma6A12 ARG 15 HG2 0.02 -0.12 -0.49 -0.04 1.67 1.05 1ma6A12 ARG 15 HG3 0.31 -0.12 -0.02 -0.04 1.67 1.80 1ma6A12 ARG 15 HD2 0.31 -0.11 0.01 -0.04 3.22 3.39 1ma6A12 ARG 15 HD3 0.15 0.07 0.02 -0.04 3.22 3.42 1ma6A12 TYR 16 H 0.40 0.14 -0.25 -0.55 8.29 8.03 1ma6A12 TYR 16 HA 0.19 0.18 0.56 -0.75 4.56 4.74 1ma6A12 TYR 16 HB2 0.18 0.04 0.12 -0.04 3.06 3.36 1ma6A12 TYR 16 HB3 0.24 0.00 0.02 -0.04 2.98 3.20 1ma6A12 TYR 16 HD2 0.05 -0.02 -0.13 -0.04 7.15 7.00 1ma6A12 TYR 16 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 1ma6A12 ARG 17 H 0.12 0.48 -0.59 -0.55 8.46 7.91 1ma6A12 ARG 17 HA -0.09 0.26 0.71 -0.75 4.34 4.47 1ma6A12 ARG 17 HB2 0.00 0.03 0.00 -0.04 1.90 1.90 1ma6A12 ARG 17 HB3 0.07 -0.00 -0.21 -0.04 1.80 1.62 1ma6A12 ARG 17 HG2 0.07 -0.04 -0.10 -0.04 1.67 1.56 1ma6A12 ARG 17 HG3 0.02 0.03 0.00 -0.04 1.67 1.69 1ma6A12 ARG 17 HD2 0.02 0.01 -0.01 -0.04 3.22 3.21 1ma6A12 ARG 17 HD3 0.05 0.01 -0.03 -0.04 3.22 3.20