============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 8 1.040 3.082 2.929 -2.222 -99.200 -91.000 TRP6 8 1.020 4.994 2.004 -1.107 -99.200 -91.000 TYR 13 0.840 6.367 -4.230 1.045 -99.200 -91.000 PHE 14 1.000 0.117 -4.358 3.805 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imwA9 CYS 1 HA 0.02 -0.02 0.12 -0.75 4.58 3.94 1imwA9 CYS 1 HB2 -0.02 -0.02 -0.17 -0.04 2.97 2.72 1imwA9 CYS 1 HB3 -0.02 -0.08 -0.13 -0.04 2.97 2.69 1imwA9 ARG 2 H 0.00 0.11 -0.00 -0.55 8.46 8.02 1imwA9 ARG 2 HA 0.01 0.11 0.47 -0.75 4.34 4.18 1imwA9 ARG 2 HB2 0.01 0.06 0.10 -0.04 1.90 2.04 1imwA9 ARG 2 HB3 0.01 -0.11 0.13 -0.04 1.80 1.79 1imwA9 ARG 2 HG2 0.03 -0.02 -0.16 -0.04 1.67 1.48 1imwA9 ARG 2 HG3 0.02 0.06 0.01 -0.04 1.67 1.72 1imwA9 ARG 2 HD2 0.02 0.03 0.00 -0.04 3.22 3.23 1imwA9 ARG 2 HD3 0.03 -0.04 -0.01 -0.04 3.22 3.15 1imwA9 ALA 3 H 0.02 0.26 0.25 -0.55 8.40 8.39 1imwA9 ALA 3 HA 0.03 -0.03 0.24 -0.75 4.34 3.82 1imwA9 ALA 3 HB3 0.02 0.05 0.15 -0.04 1.41 1.59 1imwA9 GLY 4 H 0.07 -0.02 0.25 -0.55 8.43 8.19 1imwA9 GLY 4 HA2 0.11 0.00 0.39 -0.51 4.01 4.00 1imwA9 GLY 4 HA3 0.07 0.23 0.76 -0.51 4.01 4.56 1imwA9 PRO 5 HA 0.20 0.09 0.42 -0.51 4.44 4.64 1imwA9 PRO 5 HB2 0.07 -0.00 0.02 -0.04 2.28 2.32 1imwA9 PRO 5 HB3 0.10 0.05 0.07 -0.04 2.02 2.19 1imwA9 PRO 5 HG2 0.05 0.05 -0.02 -0.04 2.03 2.07 1imwA9 PRO 5 HG3 0.07 0.05 0.04 -0.04 2.03 2.15 1imwA9 PRO 5 HD2 0.06 0.10 -0.45 -0.04 3.68 3.35 1imwA9 PRO 5 HD3 0.06 0.19 0.03 -0.04 3.65 3.89 1imwA9 LEU 6 H 0.05 0.49 -0.09 -0.55 8.37 8.27 1imwA9 LEU 6 HA -0.40 0.15 0.78 -0.75 4.35 4.12 1imwA9 LEU 6 HB2 -0.06 0.01 0.03 -0.04 1.64 1.59 1imwA9 LEU 6 HB3 -0.18 -0.03 0.13 -0.04 1.64 1.52 1imwA9 LEU 6 HG 0.01 -0.04 -0.26 -0.04 1.64 1.31 1imwA9 LEU 6 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.88 1imwA9 LEU 6 HD23 -0.08 0.06 -0.01 -0.04 0.89 0.81 1imwA9 GLN 7 H 0.05 0.08 -0.10 -0.55 8.47 7.96 1imwA9 GLN 7 HA -0.05 0.14 0.30 -0.75 4.36 4.00 1imwA9 GLN 7 HB2 0.05 -0.16 0.16 -0.04 2.15 2.15 1imwA9 GLN 7 HB3 0.12 0.04 0.17 -0.04 2.02 2.32 1imwA9 GLN 7 HG2 0.05 0.05 -0.02 -0.04 2.40 2.43 1imwA9 GLN 7 HG3 0.04 0.02 -0.18 -0.04 2.39 2.24 1imwA9 GLN 7 HE21 0.02 -0.09 -0.01 -0.04 6.97 6.85 1imwA9 GLN 7 HE22 0.01 0.11 -0.04 -0.04 7.69 7.74 1imwA9 TRP 8 H 0.30 0.20 -0.06 -0.55 7.97 7.87 1imwA9 TRP 8 HA -0.03 0.08 0.35 -0.75 4.62 4.26 1imwA9 TRP 8 HB2 -0.01 0.05 0.01 -0.04 3.23 3.23 1imwA9 TRP 8 HB3 -0.01 0.04 0.09 -0.04 3.23 3.30 1imwA9 TRP 8 HD1 -0.01 0.13 -0.03 -0.04 7.22 7.27 1imwA9 TRP 8 HE1 -0.01 0.47 0.10 -0.04 10.20 10.72 1imwA9 TRP 8 HE3 0.04 -0.01 -0.24 -0.04 7.59 7.34 1imwA9 TRP 8 HZ2 -0.00 0.04 0.05 -0.04 7.44 7.49 1imwA9 TRP 8 HZ3 0.18 0.02 -0.04 -0.04 7.13 7.25 1imwA9 TRP 8 HH2 0.03 0.01 0.00 -0.04 7.19 7.19 1imwA9 LEU 9 H -1.59 0.06 -0.51 -0.55 8.37 5.79 1imwA9 LEU 9 HA -0.88 0.06 0.31 -0.75 4.35 3.08 1imwA9 LEU 9 HB2 -2.30 0.00 0.11 -0.04 1.64 -0.58 1imwA9 LEU 9 HB3 -0.91 0.07 0.12 -0.04 1.64 0.88 1imwA9 LEU 9 HG -1.28 -0.00 0.04 -0.04 1.64 0.36 1imwA9 LEU 9 HD13 -0.43 0.01 0.03 -0.04 0.93 0.51 1imwA9 LEU 9 HD23 -0.71 -0.01 -0.04 -0.04 0.89 0.09 1imwA9 CYS 10 H -0.54 0.62 -0.01 -0.55 8.50 8.02 1imwA9 CYS 10 HA -1.11 -0.02 0.41 -0.75 4.58 3.11 1imwA9 CYS 10 HB2 -0.15 0.09 0.15 -0.04 2.97 3.02 1imwA9 CYS 10 HB3 -0.02 0.00 0.02 -0.04 2.97 2.93 1imwA9 GLU 11 H -0.16 0.60 -0.07 -0.55 8.60 8.42 1imwA9 GLU 11 HA -0.04 0.00 0.38 -0.75 4.29 3.88 1imwA9 GLU 11 HB2 -0.01 0.04 0.11 -0.04 2.09 2.19 1imwA9 GLU 11 HB3 -0.01 -0.01 -0.02 -0.04 1.99 1.91 1imwA9 GLU 11 HG2 -0.03 0.09 0.05 -0.04 2.34 2.41 1imwA9 GLU 11 HG3 0.01 -0.07 -0.05 -0.04 2.34 2.19 1imwA9 LYS 12 H -0.10 0.54 -0.15 -0.55 8.42 8.15 1imwA9 LYS 12 HA -0.07 0.02 0.30 -0.75 4.32 3.81 1imwA9 LYS 12 HB2 0.02 -0.01 0.12 -0.04 1.87 1.97 1imwA9 LYS 12 HB3 -0.06 0.00 0.17 -0.04 1.79 1.86 1imwA9 LYS 12 HG2 -0.50 0.01 -0.16 -0.04 1.46 0.77 1imwA9 LYS 12 HG3 -0.14 -0.02 0.02 -0.04 1.46 1.29 1imwA9 LYS 12 HD2 -0.10 -0.02 -0.02 -0.04 1.69 1.51 1imwA9 LYS 12 HD3 0.05 -0.03 -0.01 -0.04 1.68 1.65 1imwA9 LYS 12 HE2 0.33 0.02 -0.05 -0.04 2.99 3.24 1imwA9 LYS 12 HE3 -0.26 0.00 -0.04 -0.04 2.99 2.66 1imwA9 TYR 13 H -0.09 0.54 0.06 -0.55 8.29 8.24 1imwA9 TYR 13 HA -0.02 0.08 0.48 -0.75 4.56 4.35 1imwA9 TYR 13 HB2 -0.55 0.08 0.14 -0.04 3.06 2.68 1imwA9 TYR 13 HB3 0.08 -0.02 -0.01 -0.04 2.98 2.98 1imwA9 TYR 13 HD2 -0.15 0.07 0.08 -0.04 7.15 7.11 1imwA9 TYR 13 HE2 0.08 -0.03 -0.01 -0.04 6.85 6.86 1imwA9 PHE 14 H -0.23 0.27 0.10 -0.55 8.34 7.92 1imwA9 PHE 14 HA 0.02 0.08 0.48 -0.75 4.62 4.45 1imwA9 PHE 14 HB2 -0.02 0.07 0.15 -0.04 3.15 3.31 1imwA9 PHE 14 HB3 -0.02 -0.03 0.05 -0.04 3.06 3.03 1imwA9 PHE 14 HD2 -0.02 0.03 -0.14 -0.04 7.28 7.11 1imwA9 PHE 14 HE2 -0.14 -0.02 -0.04 -0.04 7.38 7.14 1imwA9 PHE 14 HZ -0.18 -0.03 -0.05 -0.04 7.32 7.02 1imwA9 GLY 15 H 0.04 0.56 0.01 -0.55 8.43 8.49 1imwA9 GLY 15 HA2 0.05 0.01 0.37 -0.51 4.01 3.94 1imwA9 GLY 15 HA3 0.02 0.04 0.20 -0.51 4.01 3.76