============================================================================= 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 -3.734 2.695 1.191 -99.200 -91.000 TRP6 2 1.020 -3.519 5.001 0.760 -99.200 -91.000 TYR 3 0.840 -6.109 4.359 2.698 -99.200 -91.000 PHE 4 1.000 -5.185 9.296 2.840 -99.200 -91.000 TYR 7 0.840 2.569 6.890 -0.138 -99.200 -91.000 TYR 8 0.840 2.828 0.036 -2.858 -99.200 -91.000 TYR 12 0.840 -4.642 -6.804 1.134 -99.200 -91.000 TYR 13 0.840 -0.875 1.049 6.149 -99.200 -91.000 TYR 16 0.840 -4.573 -6.824 6.539 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma6A7 LYS 1 HA -0.04 -0.08 0.30 -0.75 4.32 3.74 1ma6A7 LYS 1 HB2 0.09 0.05 0.10 -0.04 1.87 2.07 1ma6A7 LYS 1 HB3 0.10 0.04 -0.03 -0.04 1.79 1.86 1ma6A7 LYS 1 HG2 -0.05 -0.06 0.10 -0.04 1.46 1.41 1ma6A7 LYS 1 HG3 0.01 0.01 0.04 -0.04 1.46 1.48 1ma6A7 LYS 1 HD2 -0.08 0.19 0.10 -0.04 1.69 1.86 1ma6A7 LYS 1 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.56 1ma6A7 LYS 1 HE2 0.04 0.02 0.01 -0.04 2.99 3.02 1ma6A7 LYS 1 HE3 0.05 0.00 0.01 -0.04 2.99 3.01 1ma6A7 TRP 2 H 0.18 -0.07 0.07 -0.55 7.97 7.59 1ma6A7 TRP 2 HA 0.14 0.29 0.75 -0.75 4.62 5.04 1ma6A7 TRP 2 HB2 0.33 0.07 0.15 -0.04 3.23 3.74 1ma6A7 TRP 2 HB3 0.17 -0.20 0.17 -0.04 3.23 3.33 1ma6A7 TRP 2 HD1 0.40 -0.19 0.09 -0.04 7.22 7.47 1ma6A7 TRP 2 HE1 0.36 0.11 -0.00 -0.04 10.20 10.63 1ma6A7 TRP 2 HE3 -0.08 0.45 -0.34 -0.04 7.59 7.58 1ma6A7 TRP 2 HZ2 0.04 0.14 0.02 -0.04 7.44 7.60 1ma6A7 TRP 2 HZ3 0.06 0.21 -1.00 -0.04 7.13 6.36 1ma6A7 TRP 2 HH2 -0.21 0.01 0.09 -0.04 7.19 7.04 1ma6A7 TYR 3 H -0.76 -0.08 0.05 -0.55 8.29 6.95 1ma6A7 TYR 3 HA 0.06 0.37 0.85 -0.75 4.56 5.09 1ma6A7 TYR 3 HB2 -0.44 -0.15 0.21 -0.04 3.06 2.64 1ma6A7 TYR 3 HB3 -0.36 0.12 0.05 -0.04 2.98 2.75 1ma6A7 TYR 3 HD2 -1.05 -0.02 0.06 -0.04 7.15 6.10 1ma6A7 TYR 3 HE2 -0.45 -0.05 0.04 -0.04 6.85 6.35 1ma6A7 PHE 4 H 0.32 0.07 0.09 -0.55 8.34 8.27 1ma6A7 PHE 4 HA 0.18 0.17 0.39 -0.75 4.62 4.61 1ma6A7 PHE 4 HB2 0.15 0.08 0.00 -0.04 3.15 3.34 1ma6A7 PHE 4 HB3 0.10 0.04 0.11 -0.04 3.06 3.28 1ma6A7 PHE 4 HD2 -0.16 -0.02 0.08 -0.04 7.28 7.13 1ma6A7 PHE 4 HE2 0.14 0.02 0.04 -0.04 7.38 7.53 1ma6A7 PHE 4 HZ 0.27 0.05 0.03 -0.04 7.32 7.63 1ma6A7 ARG 5 H -0.18 0.02 0.02 -0.55 8.46 7.76 1ma6A7 ARG 5 HA 0.03 0.16 0.48 -0.75 4.34 4.26 1ma6A7 ARG 5 HB2 0.22 -0.10 0.07 -0.04 1.90 2.05 1ma6A7 ARG 5 HB3 -0.16 0.09 0.03 -0.04 1.80 1.71 1ma6A7 ARG 5 HG2 -2.06 -0.12 0.13 -0.04 1.67 -0.43 1ma6A7 ARG 5 HG3 -0.46 0.06 0.04 -0.04 1.67 1.27 1ma6A7 ARG 5 HD2 -1.09 0.02 0.01 -0.04 3.22 2.12 1ma6A7 ARG 5 HD3 -0.37 0.06 0.00 -0.04 3.22 2.87 1ma6A7 VAL 6 H -0.54 0.02 -0.07 -0.55 8.24 7.09 1ma6A7 VAL 6 HA -1.92 -0.10 0.32 -0.75 4.13 1.67 1ma6A7 VAL 6 HB -0.10 -0.29 -0.12 -0.04 2.12 1.57 1ma6A7 VAL 6 HG13 0.35 0.02 -0.82 -0.04 0.97 0.48 1ma6A7 VAL 6 HG23 -0.16 0.01 0.02 -0.04 0.95 0.78 1ma6A7 TYR 7 H 0.04 0.93 0.33 -0.55 8.29 9.04 1ma6A7 TYR 7 HA -0.07 0.05 0.33 -0.75 4.56 4.11 1ma6A7 TYR 7 HB2 -0.08 0.00 0.16 -0.04 3.06 3.10 1ma6A7 TYR 7 HB3 -0.10 0.01 -0.03 -0.04 2.98 2.82 1ma6A7 TYR 7 HD2 -0.19 -0.06 -0.58 -0.04 7.15 6.28 1ma6A7 TYR 7 HE2 -0.29 -0.11 -0.10 -0.04 6.85 6.31 1ma6A7 TYR 8 H -0.29 0.01 -0.90 -0.55 8.29 6.56 1ma6A7 TYR 8 HA -0.21 0.10 0.43 -0.75 4.56 4.13 1ma6A7 TYR 8 HB2 -0.42 0.12 0.03 -0.04 3.06 2.76 1ma6A7 TYR 8 HB3 -0.83 0.21 -0.14 -0.04 2.98 2.19 1ma6A7 TYR 8 HD2 -0.33 -0.09 -0.21 -0.04 7.15 6.48 1ma6A7 TYR 8 HE2 -0.13 0.02 -0.87 -0.04 6.85 5.83 1ma6A7 ARG 9 H -2.13 0.18 0.02 -0.55 8.46 5.99 1ma6A7 ARG 9 HA -0.37 0.29 0.91 -0.75 4.34 4.42 1ma6A7 ARG 9 HB2 -0.30 0.06 0.04 -0.04 1.90 1.66 1ma6A7 ARG 9 HB3 -0.39 -0.02 0.01 -0.04 1.80 1.36 1ma6A7 ARG 9 HG2 -1.20 -0.07 0.15 -0.04 1.67 0.51 1ma6A7 ARG 9 HG3 -0.41 0.06 0.13 -0.04 1.67 1.40 1ma6A7 ARG 9 HD2 -0.26 -0.01 0.02 -0.04 3.22 2.92 1ma6A7 ARG 9 HD3 -0.20 -0.01 0.03 -0.04 3.22 3.00 1ma6A7 GLY 10 H -0.13 0.33 0.03 -0.55 8.43 8.11 1ma6A7 GLY 10 HA2 0.15 -0.15 0.23 -0.51 4.01 3.73 1ma6A7 GLY 10 HA3 0.06 0.15 0.28 -0.51 4.01 3.99 1ma6A7 ILE 11 H -0.05 -0.02 0.03 -0.55 8.25 7.65 1ma6A7 ILE 11 HA -0.02 0.21 0.31 -0.75 4.18 3.93 1ma6A7 ILE 11 HB -0.02 -0.23 0.08 -0.04 1.89 1.68 1ma6A7 ILE 11 HG12 -0.95 0.09 0.01 -0.04 1.49 0.60 1ma6A7 ILE 11 HG13 -0.57 0.08 -0.05 -0.04 1.21 0.63 1ma6A7 ILE 11 HG23 -0.37 0.05 -0.00 -0.04 0.93 0.57 1ma6A7 ILE 11 HD13 -2.37 -0.05 0.09 -0.04 0.88 -1.49 1ma6A7 TYR 12 H 0.49 -0.02 -0.17 -0.55 8.29 8.04 1ma6A7 TYR 12 HA 0.33 -0.09 0.27 -0.75 4.56 4.31 1ma6A7 TYR 12 HB2 0.14 0.10 -0.24 -0.04 3.06 3.03 1ma6A7 TYR 12 HB3 0.13 0.25 0.04 -0.04 2.98 3.36 1ma6A7 TYR 12 HD2 0.07 0.01 0.02 -0.04 7.15 7.20 1ma6A7 TYR 12 HE2 -0.07 0.10 -0.20 -0.04 6.85 6.64 1ma6A7 TYR 13 H 0.64 -0.08 -0.47 -0.55 8.29 7.83 1ma6A7 TYR 13 HA 0.23 0.29 0.75 -0.75 4.56 5.07 1ma6A7 TYR 13 HB2 0.11 0.07 0.08 -0.04 3.06 3.28 1ma6A7 TYR 13 HB3 0.11 0.02 -0.08 -0.04 2.98 2.99 1ma6A7 TYR 13 HD2 0.31 -0.08 -0.08 -0.04 7.15 7.26 1ma6A7 TYR 13 HE2 0.45 -0.02 -0.04 -0.04 6.85 7.19 1ma6A7 ARG 14 H 0.43 -0.17 -0.27 -0.55 8.46 7.90 1ma6A7 ARG 14 HA -0.25 0.30 0.80 -0.75 4.34 4.44 1ma6A7 ARG 14 HB2 0.03 0.06 -0.14 -0.04 1.90 1.81 1ma6A7 ARG 14 HB3 0.40 -0.20 0.09 -0.04 1.80 2.05 1ma6A7 ARG 14 HG2 -0.25 -0.05 -0.03 -0.04 1.67 1.30 1ma6A7 ARG 14 HG3 -0.21 0.07 -0.25 -0.04 1.67 1.24 1ma6A7 ARG 14 HD2 -0.19 0.03 -0.04 -0.04 3.22 2.97 1ma6A7 ARG 14 HD3 -0.25 0.08 0.09 -0.04 3.22 3.11 1ma6A7 ARG 15 H 0.30 -0.08 0.08 -0.55 8.46 8.21 1ma6A7 ARG 15 HA 0.03 0.08 0.37 -0.75 4.34 4.06 1ma6A7 ARG 15 HB2 0.22 0.27 -0.02 -0.04 1.90 2.33 1ma6A7 ARG 15 HB3 0.13 -0.01 0.11 -0.04 1.80 2.00 1ma6A7 ARG 15 HG2 0.47 -0.18 0.13 -0.04 1.67 2.06 1ma6A7 ARG 15 HG3 0.49 -0.16 0.07 -0.04 1.67 2.03 1ma6A7 ARG 15 HD2 0.28 0.17 -0.01 -0.04 3.22 3.62 1ma6A7 ARG 15 HD3 0.39 -0.03 0.03 -0.04 3.22 3.57 1ma6A7 TYR 16 H 0.20 -0.20 -0.28 -0.55 8.29 7.46 1ma6A7 TYR 16 HA -0.78 0.01 0.24 -0.75 4.56 3.27 1ma6A7 TYR 16 HB2 -0.12 0.22 -0.60 -0.04 3.06 2.52 1ma6A7 TYR 16 HB3 -0.09 0.00 -0.02 -0.04 2.98 2.83 1ma6A7 TYR 16 HD2 -0.22 -0.08 -0.16 -0.04 7.15 6.64 1ma6A7 TYR 16 HE2 -0.11 0.01 0.03 -0.04 6.85 6.74 1ma6A7 ARG 17 H -0.06 0.07 0.03 -0.55 8.46 7.95 1ma6A7 ARG 17 HA 0.13 0.03 0.19 -0.75 4.34 3.93 1ma6A7 ARG 17 HB2 0.11 0.22 0.07 -0.04 1.90 2.26 1ma6A7 ARG 17 HB3 0.08 -0.03 0.05 -0.04 1.80 1.86 1ma6A7 ARG 17 HG2 0.15 0.04 -0.44 -0.04 1.67 1.38 1ma6A7 ARG 17 HG3 0.08 0.01 -0.08 -0.04 1.67 1.64 1ma6A7 ARG 17 HD2 0.08 -0.03 0.04 -0.04 3.22 3.27 1ma6A7 ARG 17 HD3 0.17 0.00 -0.03 -0.04 3.22 3.32