============================================================================= 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 -4.299 0.735 -0.963 -99.200 -91.000 TRP6 3 1.020 -3.480 1.619 -2.987 -99.200 -91.000 TRP 5 1.040 -0.793 -0.791 1.741 -99.200 -91.000 TRP6 5 1.020 1.466 -0.514 2.363 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y5cA14 ARG 1 HA 0.04 0.00 0.21 -0.75 4.34 3.83 1y5cA14 ARG 1 HB2 0.19 -0.14 0.04 -0.04 1.90 1.95 1y5cA14 ARG 1 HB3 0.06 0.01 -0.03 -0.04 1.80 1.80 1y5cA14 ARG 1 HG2 0.09 0.02 0.03 -0.04 1.67 1.77 1y5cA14 ARG 1 HG3 0.13 0.02 0.04 -0.04 1.67 1.82 1y5cA14 ARG 1 HD2 0.34 -0.04 -0.02 -0.04 3.22 3.46 1y5cA14 ARG 1 HD3 0.18 0.00 -0.02 -0.04 3.22 3.35 1y5cA14 ARG 2 H 0.13 0.12 0.12 -0.55 8.46 8.27 1y5cA14 ARG 2 HA -0.07 0.09 0.43 -0.75 4.34 4.05 1y5cA14 ARG 2 HB2 -0.46 -0.03 0.05 -0.04 1.90 1.41 1y5cA14 ARG 2 HB3 -0.24 0.24 0.05 -0.04 1.80 1.80 1y5cA14 ARG 2 HG2 -0.18 -0.05 -0.27 -0.04 1.67 1.13 1y5cA14 ARG 2 HG3 -1.11 -0.08 -0.14 -0.04 1.67 0.30 1y5cA14 ARG 2 HD2 -0.40 0.08 -0.10 -0.04 3.22 2.76 1y5cA14 ARG 2 HD3 -0.64 -0.06 -0.08 -0.04 3.22 2.40 1y5cA14 TRP 3 H 0.38 0.06 0.11 -0.55 7.97 7.98 1y5cA14 TRP 3 HA 0.06 0.18 0.48 -0.75 4.62 4.59 1y5cA14 TRP 3 HB2 0.09 -0.06 0.18 -0.04 3.23 3.39 1y5cA14 TRP 3 HB3 0.05 0.23 -0.04 -0.04 3.23 3.44 1y5cA14 TRP 3 HD1 0.30 0.07 -0.20 -0.04 7.22 7.35 1y5cA14 TRP 3 HE1 -0.42 0.02 -0.02 -0.04 10.20 9.73 1y5cA14 TRP 3 HE3 0.04 0.07 -0.03 -0.04 7.59 7.63 1y5cA14 TRP 3 HZ2 -0.15 -0.05 -0.01 -0.04 7.44 7.19 1y5cA14 TRP 3 HZ3 0.02 0.04 -0.02 -0.04 7.13 7.13 1y5cA14 TRP 3 HH2 -0.01 0.03 -0.02 -0.04 7.19 7.14 1y5cA14 GLN 4 H 0.05 0.14 0.03 -0.55 8.47 8.14 1y5cA14 GLN 4 HA 0.15 0.14 0.63 -0.75 4.36 4.53 1y5cA14 GLN 4 HB2 -0.04 0.06 0.21 -0.04 2.15 2.34 1y5cA14 GLN 4 HB3 0.07 0.10 -0.07 -0.04 2.02 2.07 1y5cA14 GLN 4 HG2 0.04 -0.09 -0.04 -0.04 2.40 2.27 1y5cA14 GLN 4 HG3 -0.09 0.02 0.12 -0.04 2.39 2.40 1y5cA14 GLN 4 HE21 -0.05 -0.00 0.05 -0.04 6.97 6.92 1y5cA14 GLN 4 HE22 -0.02 0.00 0.02 -0.04 7.69 7.65 1y5cA14 TRP 5 H 0.18 0.06 -0.02 -0.55 7.97 7.64 1y5cA14 TRP 5 HA -0.75 0.10 0.37 -0.75 4.62 3.58 1y5cA14 TRP 5 HB2 -0.23 -0.36 0.25 -0.04 3.23 2.85 1y5cA14 TRP 5 HB3 -0.82 0.07 0.13 -0.04 3.23 2.57 1y5cA14 TRP 5 HD1 0.33 -0.08 -0.06 -0.04 7.22 7.37 1y5cA14 TRP 5 HE1 0.18 0.08 -0.08 -0.04 10.20 10.33 1y5cA14 TRP 5 HE3 0.03 -0.54 -0.04 -0.04 7.59 7.00 1y5cA14 TRP 5 HZ2 0.08 0.05 -0.08 -0.04 7.44 7.45 1y5cA14 TRP 5 HZ3 0.04 0.01 -0.35 -0.04 7.13 6.79 1y5cA14 TRP 5 HH2 0.05 0.08 -0.13 -0.04 7.19 7.15 1y5cA14 ARG 6 H 0.24 -0.19 0.14 -0.55 8.46 8.10 1y5cA14 ARG 6 HA -0.61 0.18 0.49 -0.75 4.34 3.65 1y5cA14 ARG 6 HB2 -0.17 0.04 0.01 -0.04 1.90 1.74 1y5cA14 ARG 6 HB3 -0.21 0.26 -0.01 -0.04 1.80 1.80 1y5cA14 ARG 6 HG2 -0.09 -0.09 -0.13 -0.04 1.67 1.31 1y5cA14 ARG 6 HG3 -0.03 -0.11 0.02 -0.04 1.67 1.51 1y5cA14 ARG 6 HD2 -0.06 -0.01 -0.05 -0.04 3.22 3.07 1y5cA14 ARG 6 HD3 -0.07 0.04 -0.05 -0.04 3.22 3.09 1y5cA14 MET 7 H 0.18 -0.08 0.22 -0.55 8.47 8.24 1y5cA14 MET 7 HA 0.41 0.15 0.35 -0.75 4.52 4.68 1y5cA14 MET 7 HB2 0.10 0.03 0.18 -0.04 2.15 2.42 1y5cA14 MET 7 HB3 -0.01 0.23 -0.03 -0.04 2.03 2.18 1y5cA14 MET 7 HG2 -0.01 -0.08 -0.22 -0.04 2.63 2.28 1y5cA14 MET 7 HG3 0.05 0.01 -0.16 -0.04 2.56 2.43 1y5cA14 MET 7 HE3 0.03 0.01 0.01 -0.04 2.10 2.11 1y5cA14 LYS 8 H 0.51 -0.16 0.21 -0.55 8.42 8.43 1y5cA14 LYS 8 HA 0.13 0.22 0.61 -0.75 4.32 4.53 1y5cA14 LYS 8 HB2 0.08 0.03 0.13 -0.04 1.87 2.07 1y5cA14 LYS 8 HB3 0.20 -0.08 0.15 -0.04 1.79 2.02 1y5cA14 LYS 8 HG2 0.13 0.02 0.00 -0.04 1.46 1.58 1y5cA14 LYS 8 HG3 0.14 0.04 -0.17 -0.04 1.46 1.43 1y5cA14 LYS 8 HD2 0.08 0.03 0.15 -0.04 1.69 1.90 1y5cA14 LYS 8 HD3 0.06 0.00 0.05 -0.04 1.68 1.75 1y5cA14 LYS 8 HE2 0.08 0.01 0.01 -0.04 2.99 3.04 1y5cA14 LYS 8 HE3 0.07 0.01 0.01 -0.04 2.99 3.04 1y5cA14 LYS 9 H 0.22 -0.06 -0.07 -0.55 8.42 7.96 1y5cA14 LYS 9 HA -0.05 0.23 0.58 -0.75 4.32 4.32 1y5cA14 LYS 9 HB2 -0.35 -0.05 0.06 -0.04 1.87 1.49 1y5cA14 LYS 9 HB3 -1.20 -0.02 0.08 -0.04 1.79 0.62 1y5cA14 LYS 9 HG2 -0.27 0.07 0.17 -0.04 1.46 1.38 1y5cA14 LYS 9 HG3 -0.20 0.05 0.06 -0.04 1.46 1.34 1y5cA14 LYS 9 HD2 -0.27 0.05 0.01 -0.04 1.69 1.44 1y5cA14 LYS 9 HD3 -0.43 -0.04 0.00 -0.04 1.68 1.17 1y5cA14 LYS 9 HE2 -0.43 0.02 -0.02 -0.04 2.99 2.52 1y5cA14 LYS 9 HE3 -1.39 -0.09 -0.01 -0.04 2.99 1.46 1y5cA14 LEU 10 H 0.12 0.35 -1.05 -0.55 8.37 7.25 1y5cA14 LEU 10 HA 0.17 0.07 0.33 -0.75 4.35 4.17 1y5cA14 LEU 10 HB2 0.09 -0.02 0.18 -0.04 1.64 1.85 1y5cA14 LEU 10 HB3 0.17 -0.01 0.06 -0.04 1.64 1.81 1y5cA14 LEU 10 HG 0.10 0.10 -0.02 -0.04 1.64 1.79 1y5cA14 LEU 10 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.81 1y5cA14 LEU 10 HD23 0.07 -0.00 0.08 -0.04 0.89 0.99 1y5cA14 GLY 11 H -0.00 0.46 -1.17 -0.55 8.43 7.17 1y5cA14 GLY 11 HA2 0.02 0.10 0.18 -0.51 4.01 3.80 1y5cA14 GLY 11 HA3 0.01 0.08 0.13 -0.51 4.01 3.73