============================================================================= 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 -4.301 1.183 -1.076 -99.200 -91.000 TRP6 3 1.020 -3.716 2.266 -3.084 -99.200 -91.000 TRP 5 1.040 -0.663 -0.773 1.248 -99.200 -91.000 TRP6 5 1.020 1.598 -0.395 1.801 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y5cA9 ARG 1 HA 0.14 -0.13 0.21 -0.75 4.34 3.81 1y5cA9 ARG 1 HB2 0.20 0.14 0.07 -0.04 1.90 2.27 1y5cA9 ARG 1 HB3 0.39 -0.16 -0.04 -0.04 1.80 1.95 1y5cA9 ARG 1 HG2 0.14 0.02 0.04 -0.04 1.67 1.83 1y5cA9 ARG 1 HG3 0.21 0.02 0.01 -0.04 1.67 1.87 1y5cA9 ARG 1 HD2 0.25 0.02 -0.00 -0.04 3.22 3.45 1y5cA9 ARG 1 HD3 0.47 -0.08 -0.00 -0.04 3.22 3.57 1y5cA9 ARG 2 H 0.03 0.06 0.08 -0.55 8.46 8.08 1y5cA9 ARG 2 HA -0.03 0.11 0.41 -0.75 4.34 4.08 1y5cA9 ARG 2 HB2 -0.32 0.02 0.07 -0.04 1.90 1.62 1y5cA9 ARG 2 HB3 -0.21 0.02 0.11 -0.04 1.80 1.68 1y5cA9 ARG 2 HG2 -0.33 -0.04 0.08 -0.04 1.67 1.34 1y5cA9 ARG 2 HG3 -1.06 -0.03 -0.12 -0.04 1.67 0.42 1y5cA9 ARG 2 HD2 -0.49 0.04 0.01 -0.04 3.22 2.73 1y5cA9 ARG 2 HD3 -0.99 -0.05 -0.02 -0.04 3.22 2.12 1y5cA9 TRP 3 H 0.48 -0.04 -0.38 -0.55 7.97 7.48 1y5cA9 TRP 3 HA 0.06 0.23 0.48 -0.75 4.62 4.64 1y5cA9 TRP 3 HB2 0.08 -0.06 0.14 -0.04 3.23 3.35 1y5cA9 TRP 3 HB3 0.04 0.18 -0.10 -0.04 3.23 3.31 1y5cA9 TRP 3 HD1 0.23 0.05 -0.19 -0.04 7.22 7.27 1y5cA9 TRP 3 HE1 -0.46 -0.02 -0.01 -0.04 10.20 9.67 1y5cA9 TRP 3 HE3 0.03 0.07 -0.03 -0.04 7.59 7.62 1y5cA9 TRP 3 HZ2 -0.07 -0.06 0.01 -0.04 7.44 7.27 1y5cA9 TRP 3 HZ3 0.02 0.04 -0.02 -0.04 7.13 7.13 1y5cA9 TRP 3 HH2 0.01 0.03 -0.01 -0.04 7.19 7.17 1y5cA9 GLN 4 H -0.04 0.12 0.01 -0.55 8.47 8.01 1y5cA9 GLN 4 HA 0.13 0.18 0.69 -0.75 4.36 4.61 1y5cA9 GLN 4 HB2 -0.05 0.05 0.20 -0.04 2.15 2.31 1y5cA9 GLN 4 HB3 0.05 0.10 -0.10 -0.04 2.02 2.03 1y5cA9 GLN 4 HG2 0.01 -0.08 -0.03 -0.04 2.40 2.27 1y5cA9 GLN 4 HG3 -0.13 0.00 0.08 -0.04 2.39 2.31 1y5cA9 GLN 4 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 1y5cA9 GLN 4 HE22 -0.02 -0.03 -0.00 -0.04 7.69 7.60 1y5cA9 TRP 5 H 0.21 0.04 -0.07 -0.55 7.97 7.61 1y5cA9 TRP 5 HA -0.74 0.11 0.37 -0.75 4.62 3.60 1y5cA9 TRP 5 HB2 -0.13 -0.32 0.23 -0.04 3.23 2.97 1y5cA9 TRP 5 HB3 -0.47 0.06 0.12 -0.04 3.23 2.89 1y5cA9 TRP 5 HD1 0.26 -0.06 -0.10 -0.04 7.22 7.28 1y5cA9 TRP 5 HE1 0.16 0.08 -0.07 -0.04 10.20 10.32 1y5cA9 TRP 5 HE3 0.07 -0.45 0.05 -0.04 7.59 7.22 1y5cA9 TRP 5 HZ2 0.07 0.07 -0.05 -0.04 7.44 7.49 1y5cA9 TRP 5 HZ3 0.06 -0.17 -0.08 -0.04 7.13 6.89 1y5cA9 TRP 5 HH2 0.05 0.07 -0.05 -0.04 7.19 7.22 1y5cA9 ARG 6 H 0.16 -0.15 0.13 -0.55 8.46 8.05 1y5cA9 ARG 6 HA -0.53 0.25 0.67 -0.75 4.34 3.97 1y5cA9 ARG 6 HB2 -0.10 -0.17 0.07 -0.04 1.90 1.66 1y5cA9 ARG 6 HB3 -0.17 0.06 -0.00 -0.04 1.80 1.64 1y5cA9 ARG 6 HG2 -0.19 0.08 -0.55 -0.04 1.67 0.97 1y5cA9 ARG 6 HG3 -0.13 -0.02 -0.06 -0.04 1.67 1.43 1y5cA9 ARG 6 HD2 -0.26 0.11 0.22 -0.04 3.22 3.25 1y5cA9 ARG 6 HD3 -0.15 0.01 0.04 -0.04 3.22 3.08 1y5cA9 MET 7 H 0.09 -0.01 0.21 -0.55 8.47 8.22 1y5cA9 MET 7 HA 0.22 0.07 0.39 -0.75 4.52 4.45 1y5cA9 MET 7 HB2 0.05 0.00 0.21 -0.04 2.15 2.37 1y5cA9 MET 7 HB3 -0.13 0.29 0.06 -0.04 2.03 2.21 1y5cA9 MET 7 HG2 -0.06 -0.08 -0.26 -0.04 2.63 2.19 1y5cA9 MET 7 HG3 0.02 0.01 -0.11 -0.04 2.56 2.45 1y5cA9 MET 7 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 1y5cA9 LYS 8 H 0.51 -0.08 0.23 -0.55 8.42 8.52 1y5cA9 LYS 8 HA 0.14 0.24 0.67 -0.75 4.32 4.63 1y5cA9 LYS 8 HB2 0.13 0.14 0.05 -0.04 1.87 2.15 1y5cA9 LYS 8 HB3 0.13 0.01 0.11 -0.04 1.79 2.00 1y5cA9 LYS 8 HG2 0.37 -0.24 0.19 -0.04 1.46 1.73 1y5cA9 LYS 8 HG3 0.26 0.11 -0.02 -0.04 1.46 1.76 1y5cA9 LYS 8 HD2 0.06 0.02 0.03 -0.04 1.69 1.76 1y5cA9 LYS 8 HD3 0.24 -0.00 0.02 -0.04 1.68 1.90 1y5cA9 LYS 8 HE2 0.12 0.03 -0.02 -0.04 2.99 3.08 1y5cA9 LYS 8 HE3 0.18 0.03 -0.01 -0.04 2.99 3.14 1y5cA9 LYS 9 H 0.37 -0.09 0.05 -0.55 8.42 8.20 1y5cA9 LYS 9 HA 0.02 0.16 0.34 -0.75 4.32 4.08 1y5cA9 LYS 9 HB2 -0.53 -0.05 0.02 -0.04 1.87 1.27 1y5cA9 LYS 9 HB3 -0.26 0.10 -0.00 -0.04 1.79 1.59 1y5cA9 LYS 9 HG2 -0.13 0.09 0.03 -0.04 1.46 1.41 1y5cA9 LYS 9 HG3 -0.11 -0.19 0.09 -0.04 1.46 1.21 1y5cA9 LYS 9 HD2 -0.57 -0.03 0.00 -0.04 1.69 1.05 1y5cA9 LYS 9 HD3 -2.17 -0.01 -0.01 -0.04 1.68 -0.54 1y5cA9 LYS 9 HE2 -0.54 0.00 -0.01 -0.04 2.99 2.40 1y5cA9 LYS 9 HE3 -0.47 0.05 -0.03 -0.04 2.99 2.50 1y5cA9 LEU 10 H 0.33 -0.10 -0.45 -0.55 8.37 7.61 1y5cA9 LEU 10 HA 0.10 0.06 0.33 -0.75 4.35 4.09 1y5cA9 LEU 10 HB2 0.26 -0.05 0.03 -0.04 1.64 1.84 1y5cA9 LEU 10 HB3 0.18 0.09 -0.01 -0.04 1.64 1.86 1y5cA9 LEU 10 HG 0.08 0.03 -0.25 -0.04 1.64 1.46 1y5cA9 LEU 10 HD13 0.09 -0.01 0.02 -0.04 0.93 0.99 1y5cA9 LEU 10 HD23 0.08 -0.00 -0.02 -0.04 0.89 0.91 1y5cA9 GLY 11 H 0.12 0.10 -0.42 -0.55 8.43 7.68 1y5cA9 GLY 11 HA2 0.05 0.05 0.21 -0.51 4.01 3.81 1y5cA9 GLY 11 HA3 0.06 0.02 0.17 -0.51 4.01 3.75