============================================================================= 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 3 1.040 -3.969 1.410 -0.738 -99.200 -91.000 TRP6 3 1.020 -3.360 2.418 -2.777 -99.200 -91.000 TRP 5 1.040 -0.352 -0.420 1.629 -99.200 -91.000 TRP6 5 1.020 1.937 -0.269 2.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y5cA17 ARG 1 HA 0.11 -0.10 0.20 -0.75 4.34 3.80 1y5cA17 ARG 1 HB2 0.18 0.16 0.06 -0.04 1.90 2.25 1y5cA17 ARG 1 HB3 0.28 -0.15 0.01 -0.04 1.80 1.90 1y5cA17 ARG 1 HG2 0.14 -0.03 0.04 -0.04 1.67 1.78 1y5cA17 ARG 1 HG3 0.10 0.02 0.05 -0.04 1.67 1.79 1y5cA17 ARG 1 HD2 0.09 -0.00 0.01 -0.04 3.22 3.29 1y5cA17 ARG 1 HD3 0.11 0.07 0.04 -0.04 3.22 3.40 1y5cA17 ARG 2 H 0.07 0.07 0.08 -0.55 8.46 8.13 1y5cA17 ARG 2 HA -0.06 0.08 0.37 -0.75 4.34 3.98 1y5cA17 ARG 2 HB2 -0.19 0.01 0.13 -0.04 1.90 1.81 1y5cA17 ARG 2 HB3 -0.36 -0.10 0.06 -0.04 1.80 1.36 1y5cA17 ARG 2 HG2 -0.33 0.05 0.08 -0.04 1.67 1.43 1y5cA17 ARG 2 HG3 -0.52 -0.02 0.01 -0.04 1.67 1.10 1y5cA17 ARG 2 HD2 -2.32 -0.10 -0.15 -0.04 3.22 0.61 1y5cA17 ARG 2 HD3 -0.66 0.08 -0.47 -0.04 3.22 2.13 1y5cA17 TRP 3 H 0.50 0.00 -0.43 -0.55 7.97 7.50 1y5cA17 TRP 3 HA 0.07 0.21 0.37 -0.75 4.62 4.51 1y5cA17 TRP 3 HB2 0.09 -0.07 0.15 -0.04 3.23 3.36 1y5cA17 TRP 3 HB3 0.06 0.24 0.01 -0.04 3.23 3.50 1y5cA17 TRP 3 HD1 0.31 0.05 -0.20 -0.04 7.22 7.35 1y5cA17 TRP 3 HE1 -0.37 -0.01 -0.03 -0.04 10.20 9.75 1y5cA17 TRP 3 HE3 0.04 0.08 -0.03 -0.04 7.59 7.65 1y5cA17 TRP 3 HZ2 -0.09 -0.07 0.00 -0.04 7.44 7.24 1y5cA17 TRP 3 HZ3 0.02 0.04 -0.02 -0.04 7.13 7.14 1y5cA17 TRP 3 HH2 0.00 0.02 -0.01 -0.04 7.19 7.16 1y5cA17 GLN 4 H -0.01 0.12 0.01 -0.55 8.47 8.04 1y5cA17 GLN 4 HA 0.07 0.17 0.67 -0.75 4.36 4.52 1y5cA17 GLN 4 HB2 -0.07 0.05 0.20 -0.04 2.15 2.29 1y5cA17 GLN 4 HB3 0.04 0.10 -0.10 -0.04 2.02 2.02 1y5cA17 GLN 4 HG2 0.02 -0.07 -0.04 -0.04 2.40 2.27 1y5cA17 GLN 4 HG3 -0.13 -0.00 0.07 -0.04 2.39 2.29 1y5cA17 GLN 4 HE21 0.05 -0.01 -0.04 -0.04 6.97 6.93 1y5cA17 GLN 4 HE22 0.01 0.01 -0.01 -0.04 7.69 7.65 1y5cA17 TRP 5 H 0.07 0.03 -0.05 -0.55 7.97 7.47 1y5cA17 TRP 5 HA -0.74 0.10 0.37 -0.75 4.62 3.59 1y5cA17 TRP 5 HB2 -0.21 -0.32 0.20 -0.04 3.23 2.86 1y5cA17 TRP 5 HB3 -0.78 0.05 0.11 -0.04 3.23 2.56 1y5cA17 TRP 5 HD1 0.30 -0.07 -0.10 -0.04 7.22 7.31 1y5cA17 TRP 5 HE1 0.17 0.05 -0.08 -0.04 10.20 10.30 1y5cA17 TRP 5 HE3 0.03 -0.44 -0.15 -0.04 7.59 6.99 1y5cA17 TRP 5 HZ2 0.07 0.04 -0.05 -0.04 7.44 7.46 1y5cA17 TRP 5 HZ3 0.04 -0.03 -0.10 -0.04 7.13 6.99 1y5cA17 TRP 5 HH2 0.05 0.05 -0.04 -0.04 7.19 7.21 1y5cA17 ARG 6 H 0.26 -0.16 0.11 -0.55 8.46 8.13 1y5cA17 ARG 6 HA -0.60 0.22 0.63 -0.75 4.34 3.83 1y5cA17 ARG 6 HB2 -0.09 -0.16 0.04 -0.04 1.90 1.65 1y5cA17 ARG 6 HB3 -0.16 0.06 -0.01 -0.04 1.80 1.65 1y5cA17 ARG 6 HG2 -0.21 0.06 -0.57 -0.04 1.67 0.91 1y5cA17 ARG 6 HG3 -0.13 -0.02 -0.07 -0.04 1.67 1.41 1y5cA17 ARG 6 HD2 -0.18 -0.06 0.04 -0.04 3.22 2.97 1y5cA17 ARG 6 HD3 -0.31 0.12 0.23 -0.04 3.22 3.22 1y5cA17 MET 7 H 0.16 0.02 0.15 -0.55 8.47 8.25 1y5cA17 MET 7 HA 0.58 0.03 0.36 -0.75 4.52 4.74 1y5cA17 MET 7 HB2 0.12 0.08 0.16 -0.04 2.15 2.47 1y5cA17 MET 7 HB3 0.02 0.26 0.06 -0.04 2.03 2.32 1y5cA17 MET 7 HG2 -0.01 -0.11 -0.28 -0.04 2.63 2.18 1y5cA17 MET 7 HG3 0.05 0.03 -0.09 -0.04 2.56 2.50 1y5cA17 MET 7 HE3 0.03 0.01 0.01 -0.04 2.10 2.11 1y5cA17 LYS 8 H 0.40 -0.07 0.18 -0.55 8.42 8.37 1y5cA17 LYS 8 HA 0.10 0.28 0.64 -0.75 4.32 4.59 1y5cA17 LYS 8 HB2 0.09 0.11 0.03 -0.04 1.87 2.05 1y5cA17 LYS 8 HB3 0.07 0.03 0.08 -0.04 1.79 1.93 1y5cA17 LYS 8 HG2 0.24 -0.22 0.19 -0.04 1.46 1.62 1y5cA17 LYS 8 HG3 0.20 0.07 0.02 -0.04 1.46 1.71 1y5cA17 LYS 8 HD2 -0.08 0.04 0.03 -0.04 1.69 1.64 1y5cA17 LYS 8 HD3 -0.14 -0.01 0.03 -0.04 1.68 1.51 1y5cA17 LYS 8 HE2 0.16 0.04 -0.01 -0.04 2.99 3.14 1y5cA17 LYS 8 HE3 0.25 0.01 -0.04 -0.04 2.99 3.16 1y5cA17 LYS 9 H 0.17 -0.05 0.06 -0.55 8.42 8.05 1y5cA17 LYS 9 HA 0.04 0.17 0.49 -0.75 4.32 4.26 1y5cA17 LYS 9 HB2 -0.09 0.08 0.03 -0.04 1.87 1.84 1y5cA17 LYS 9 HB3 -0.01 0.00 0.09 -0.04 1.79 1.83 1y5cA17 LYS 9 HG2 -0.38 -0.18 0.07 -0.04 1.46 0.92 1y5cA17 LYS 9 HG3 -0.27 0.10 -0.12 -0.04 1.46 1.13 1y5cA17 LYS 9 HD2 -0.37 0.06 -0.04 -0.04 1.69 1.30 1y5cA17 LYS 9 HD3 -0.49 -0.02 -0.00 -0.04 1.68 1.13 1y5cA17 LYS 9 HE2 -3.25 -0.06 -0.04 -0.04 2.99 -0.40 1y5cA17 LYS 9 HE3 -0.91 0.05 -0.05 -0.04 2.99 2.04 1y5cA17 LEU 10 H 0.14 -0.06 -0.33 -0.55 8.37 7.57 1y5cA17 LEU 10 HA 0.04 0.13 0.45 -0.75 4.35 4.21 1y5cA17 LEU 10 HB2 0.16 -0.05 0.04 -0.04 1.64 1.75 1y5cA17 LEU 10 HB3 0.23 0.02 0.07 -0.04 1.64 1.92 1y5cA17 LEU 10 HG 0.09 0.05 0.12 -0.04 1.64 1.86 1y5cA17 LEU 10 HD13 0.06 -0.00 -0.01 -0.04 0.93 0.93 1y5cA17 LEU 10 HD23 0.16 0.00 0.03 -0.04 0.89 1.05 1y5cA17 GLY 11 H 0.05 0.53 -0.82 -0.55 8.43 7.64 1y5cA17 GLY 11 HA2 0.05 0.12 0.15 -0.51 4.01 3.82 1y5cA17 GLY 11 HA3 0.04 0.06 0.12 -0.51 4.01 3.71