============================================================================= 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 -4.382 1.343 -1.010 -99.200 -91.000 TRP6 3 1.020 -4.224 1.986 -3.269 -99.200 -91.000 TRP 5 1.040 -0.589 -0.524 1.402 -99.200 -91.000 TRP6 5 1.020 1.744 -0.501 1.752 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y5cA12 ARG 1 HA 0.13 -0.12 0.21 -0.75 4.34 3.82 1y5cA12 ARG 1 HB2 0.17 0.07 0.05 -0.04 1.90 2.14 1y5cA12 ARG 1 HB3 0.30 -0.09 0.02 -0.04 1.80 1.99 1y5cA12 ARG 1 HG2 0.18 -0.04 0.04 -0.04 1.67 1.80 1y5cA12 ARG 1 HG3 0.11 0.01 0.04 -0.04 1.67 1.79 1y5cA12 ARG 1 HD2 0.10 0.04 0.03 -0.04 3.22 3.35 1y5cA12 ARG 1 HD3 0.18 -0.03 0.02 -0.04 3.22 3.34 1y5cA12 ARG 2 H 0.11 0.06 0.08 -0.55 8.46 8.16 1y5cA12 ARG 2 HA -0.04 0.09 0.39 -0.75 4.34 4.02 1y5cA12 ARG 2 HB2 -0.18 0.02 0.12 -0.04 1.90 1.81 1y5cA12 ARG 2 HB3 -0.22 -0.11 0.08 -0.04 1.80 1.51 1y5cA12 ARG 2 HG2 -0.81 -0.00 -0.21 -0.04 1.67 0.61 1y5cA12 ARG 2 HG3 -0.35 0.04 0.05 -0.04 1.67 1.37 1y5cA12 ARG 2 HD2 -0.43 0.02 0.00 -0.04 3.22 2.77 1y5cA12 ARG 2 HD3 -0.93 -0.07 -0.03 -0.04 3.22 2.15 1y5cA12 TRP 3 H 0.58 0.02 -0.29 -0.55 7.97 7.73 1y5cA12 TRP 3 HA 0.07 0.21 0.34 -0.75 4.62 4.49 1y5cA12 TRP 3 HB2 0.09 -0.11 0.16 -0.04 3.23 3.33 1y5cA12 TRP 3 HB3 0.06 0.26 0.01 -0.04 3.23 3.52 1y5cA12 TRP 3 HD1 0.31 -0.01 -0.17 -0.04 7.22 7.31 1y5cA12 TRP 3 HE1 -0.16 -0.05 -0.02 -0.04 10.20 9.92 1y5cA12 TRP 3 HE3 0.05 0.06 -0.03 -0.04 7.59 7.63 1y5cA12 TRP 3 HZ2 0.01 -0.06 -0.02 -0.04 7.44 7.34 1y5cA12 TRP 3 HZ3 0.03 0.04 -0.02 -0.04 7.13 7.13 1y5cA12 TRP 3 HH2 0.03 0.03 -0.02 -0.04 7.19 7.18 1y5cA12 GLN 4 H -0.02 0.16 0.01 -0.55 8.47 8.07 1y5cA12 GLN 4 HA 0.01 0.21 0.84 -0.75 4.36 4.67 1y5cA12 GLN 4 HB2 -0.10 -0.03 0.16 -0.04 2.15 2.14 1y5cA12 GLN 4 HB3 -0.10 0.06 0.19 -0.04 2.02 2.13 1y5cA12 GLN 4 HG2 0.03 0.11 -0.10 -0.04 2.40 2.40 1y5cA12 GLN 4 HG3 0.08 -0.09 -0.37 -0.04 2.39 1.98 1y5cA12 GLN 4 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.91 1y5cA12 GLN 4 HE22 0.04 0.04 -0.05 -0.04 7.69 7.67 1y5cA12 TRP 5 H 0.19 0.05 -0.17 -0.55 7.97 7.49 1y5cA12 TRP 5 HA -0.75 0.12 0.38 -0.75 4.62 3.62 1y5cA12 TRP 5 HB2 -0.06 -0.29 0.22 -0.04 3.23 3.06 1y5cA12 TRP 5 HB3 -0.13 0.07 0.09 -0.04 3.23 3.21 1y5cA12 TRP 5 HD1 0.31 -0.04 -0.14 -0.04 7.22 7.31 1y5cA12 TRP 5 HE1 0.14 0.06 -0.06 -0.04 10.20 10.31 1y5cA12 TRP 5 HE3 0.05 -0.48 -0.04 -0.04 7.59 7.08 1y5cA12 TRP 5 HZ2 0.06 0.06 -0.05 -0.04 7.44 7.47 1y5cA12 TRP 5 HZ3 0.04 -0.05 -0.14 -0.04 7.13 6.94 1y5cA12 TRP 5 HH2 0.04 0.05 -0.05 -0.04 7.19 7.20 1y5cA12 ARG 6 H 0.38 -0.14 0.08 -0.55 8.46 8.23 1y5cA12 ARG 6 HA -0.58 0.21 0.55 -0.75 4.34 3.76 1y5cA12 ARG 6 HB2 -0.14 0.05 0.01 -0.04 1.90 1.78 1y5cA12 ARG 6 HB3 -0.19 0.24 0.01 -0.04 1.80 1.81 1y5cA12 ARG 6 HG2 -0.05 -0.05 -0.17 -0.04 1.67 1.35 1y5cA12 ARG 6 HG3 0.04 -0.39 0.12 -0.04 1.67 1.40 1y5cA12 ARG 6 HD2 -0.09 0.09 -0.05 -0.04 3.22 3.14 1y5cA12 ARG 6 HD3 -0.03 0.00 -0.03 -0.04 3.22 3.12 1y5cA12 MET 7 H 0.17 0.07 0.18 -0.55 8.47 8.34 1y5cA12 MET 7 HA 0.43 0.11 0.56 -0.75 4.52 4.87 1y5cA12 MET 7 HB2 0.05 0.00 -0.01 -0.04 2.15 2.15 1y5cA12 MET 7 HB3 0.11 0.05 0.20 -0.04 2.03 2.35 1y5cA12 MET 7 HG2 -0.03 0.05 0.11 -0.04 2.63 2.72 1y5cA12 MET 7 HG3 -0.11 -0.03 -0.59 -0.04 2.56 1.80 1y5cA12 MET 7 HE3 -0.06 0.01 -0.01 -0.04 2.10 1.99 1y5cA12 LYS 8 H 0.56 -0.15 0.19 -0.55 8.42 8.47 1y5cA12 LYS 8 HA 0.15 0.30 0.75 -0.75 4.32 4.76 1y5cA12 LYS 8 HB2 0.25 -0.11 0.14 -0.04 1.87 2.11 1y5cA12 LYS 8 HB3 0.14 0.11 0.03 -0.04 1.79 2.04 1y5cA12 LYS 8 HG2 0.10 0.12 -0.01 -0.04 1.46 1.62 1y5cA12 LYS 8 HG3 0.14 -0.21 0.04 -0.04 1.46 1.38 1y5cA12 LYS 8 HD2 0.03 0.04 -0.00 -0.04 1.69 1.72 1y5cA12 LYS 8 HD3 0.09 -0.03 0.02 -0.04 1.68 1.71 1y5cA12 LYS 8 HE2 0.07 0.03 0.00 -0.04 2.99 3.05 1y5cA12 LYS 8 HE3 0.07 0.02 -0.01 -0.04 2.99 3.03 1y5cA12 LYS 9 H 0.19 -0.13 0.07 -0.55 8.42 7.99 1y5cA12 LYS 9 HA -0.11 0.13 0.36 -0.75 4.32 3.94 1y5cA12 LYS 9 HB2 -1.53 -0.06 0.03 -0.04 1.87 0.27 1y5cA12 LYS 9 HB3 -0.55 0.07 -0.02 -0.04 1.79 1.25 1y5cA12 LYS 9 HG2 -0.18 0.09 0.02 -0.04 1.46 1.35 1y5cA12 LYS 9 HG3 -0.11 -0.14 0.07 -0.04 1.46 1.23 1y5cA12 LYS 9 HD2 -0.06 -0.01 -0.01 -0.04 1.69 1.57 1y5cA12 LYS 9 HD3 -2.02 -0.03 -0.01 -0.04 1.68 -0.42 1y5cA12 LYS 9 HE2 -0.44 -0.02 -0.01 -0.04 2.99 2.48 1y5cA12 LYS 9 HE3 -0.60 0.03 -0.03 -0.04 2.99 2.35 1y5cA12 LEU 10 H 0.13 -0.12 -0.40 -0.55 8.37 7.43 1y5cA12 LEU 10 HA 0.02 -0.04 0.31 -0.75 4.35 3.89 1y5cA12 LEU 10 HB2 0.35 -0.04 0.02 -0.04 1.64 1.92 1y5cA12 LEU 10 HB3 0.22 0.11 -0.05 -0.04 1.64 1.87 1y5cA12 LEU 10 HG 0.09 0.05 -0.25 -0.04 1.64 1.49 1y5cA12 LEU 10 HD13 0.10 -0.03 0.01 -0.04 0.93 0.97 1y5cA12 LEU 10 HD23 0.12 0.01 -0.02 -0.04 0.89 0.96 1y5cA12 GLY 11 H 0.02 0.03 0.09 -0.55 8.43 8.02 1y5cA12 GLY 11 HA2 0.03 0.08 0.20 -0.51 4.01 3.81 1y5cA12 GLY 11 HA3 0.01 0.17 0.22 -0.51 4.01 3.90