============================================================================= 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 -4.042 1.343 -0.690 -99.200 -91.000 TRP6 3 1.020 -3.579 2.124 -2.862 -99.200 -91.000 TRP 5 1.040 -0.385 -0.296 1.758 -99.200 -91.000 TRP6 5 1.020 1.914 -0.072 2.233 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y5cA7 ARG 1 HA 0.11 -0.10 0.21 -0.75 4.34 3.80 1y5cA7 ARG 1 HB2 0.17 0.10 0.04 -0.04 1.90 2.17 1y5cA7 ARG 1 HB3 0.26 -0.12 0.04 -0.04 1.80 1.95 1y5cA7 ARG 1 HG2 0.13 -0.03 0.05 -0.04 1.67 1.77 1y5cA7 ARG 1 HG3 0.09 0.01 0.05 -0.04 1.67 1.78 1y5cA7 ARG 1 HD2 0.09 -0.01 0.02 -0.04 3.22 3.28 1y5cA7 ARG 1 HD3 0.11 0.05 0.04 -0.04 3.22 3.37 1y5cA7 ARG 2 H 0.09 0.07 0.08 -0.55 8.46 8.15 1y5cA7 ARG 2 HA -0.06 0.08 0.38 -0.75 4.34 3.98 1y5cA7 ARG 2 HB2 -0.19 0.02 0.12 -0.04 1.90 1.81 1y5cA7 ARG 2 HB3 -0.26 -0.10 0.07 -0.04 1.80 1.47 1y5cA7 ARG 2 HG2 -0.89 -0.00 -0.16 -0.04 1.67 0.58 1y5cA7 ARG 2 HG3 -0.37 0.04 0.06 -0.04 1.67 1.35 1y5cA7 ARG 2 HD2 -0.44 0.02 0.01 -0.04 3.22 2.77 1y5cA7 ARG 2 HD3 -0.98 -0.07 -0.03 -0.04 3.22 2.10 1y5cA7 TRP 3 H 0.53 0.04 -0.31 -0.55 7.97 7.68 1y5cA7 TRP 3 HA 0.07 0.21 0.33 -0.75 4.62 4.47 1y5cA7 TRP 3 HB2 0.09 -0.13 0.17 -0.04 3.23 3.31 1y5cA7 TRP 3 HB3 0.06 0.27 0.05 -0.04 3.23 3.56 1y5cA7 TRP 3 HD1 0.31 0.02 -0.19 -0.04 7.22 7.32 1y5cA7 TRP 3 HE1 -0.38 -0.02 -0.03 -0.04 10.20 9.72 1y5cA7 TRP 3 HE3 0.04 0.07 -0.02 -0.04 7.59 7.64 1y5cA7 TRP 3 HZ2 -0.07 -0.07 0.00 -0.04 7.44 7.26 1y5cA7 TRP 3 HZ3 0.02 0.04 -0.02 -0.04 7.13 7.14 1y5cA7 TRP 3 HH2 0.01 0.03 -0.01 -0.04 7.19 7.17 1y5cA7 GLN 4 H 0.03 0.14 0.01 -0.55 8.47 8.11 1y5cA7 GLN 4 HA 0.05 0.21 0.81 -0.75 4.36 4.67 1y5cA7 GLN 4 HB2 -0.06 -0.03 0.14 -0.04 2.15 2.16 1y5cA7 GLN 4 HB3 -0.07 0.05 0.20 -0.04 2.02 2.16 1y5cA7 GLN 4 HG2 0.05 0.13 -0.09 -0.04 2.40 2.45 1y5cA7 GLN 4 HG3 0.10 -0.09 -0.43 -0.04 2.39 1.93 1y5cA7 GLN 4 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1y5cA7 GLN 4 HE22 0.05 0.05 -0.05 -0.04 7.69 7.69 1y5cA7 TRP 5 H 0.09 0.04 -0.12 -0.55 7.97 7.43 1y5cA7 TRP 5 HA -0.74 0.10 0.38 -0.75 4.62 3.61 1y5cA7 TRP 5 HB2 -0.19 -0.32 0.22 -0.04 3.23 2.89 1y5cA7 TRP 5 HB3 -0.73 0.06 0.10 -0.04 3.23 2.61 1y5cA7 TRP 5 HD1 0.29 -0.05 -0.13 -0.04 7.22 7.28 1y5cA7 TRP 5 HE1 0.16 0.05 -0.07 -0.04 10.20 10.30 1y5cA7 TRP 5 HE3 0.03 -0.45 -0.08 -0.04 7.59 7.06 1y5cA7 TRP 5 HZ2 0.07 0.05 -0.06 -0.04 7.44 7.46 1y5cA7 TRP 5 HZ3 0.04 -0.04 -0.09 -0.04 7.13 6.99 1y5cA7 TRP 5 HH2 0.04 0.04 -0.05 -0.04 7.19 7.19 1y5cA7 ARG 6 H 0.26 -0.16 0.15 -0.55 8.46 8.15 1y5cA7 ARG 6 HA -0.56 0.23 0.68 -0.75 4.34 3.94 1y5cA7 ARG 6 HB2 -0.08 -0.14 0.06 -0.04 1.90 1.71 1y5cA7 ARG 6 HB3 -0.16 0.06 0.01 -0.04 1.80 1.67 1y5cA7 ARG 6 HG2 -0.21 0.16 0.01 -0.04 1.67 1.59 1y5cA7 ARG 6 HG3 -0.18 -0.07 -0.48 -0.04 1.67 0.90 1y5cA7 ARG 6 HD2 -0.11 0.00 -0.02 -0.04 3.22 3.06 1y5cA7 ARG 6 HD3 -0.11 0.04 -0.03 -0.04 3.22 3.08 1y5cA7 MET 7 H 0.19 -0.01 0.20 -0.55 8.47 8.30 1y5cA7 MET 7 HA 0.59 0.03 0.38 -0.75 4.52 4.76 1y5cA7 MET 7 HB2 0.11 0.05 0.20 -0.04 2.15 2.48 1y5cA7 MET 7 HB3 0.03 0.21 0.16 -0.04 2.03 2.39 1y5cA7 MET 7 HG2 -0.00 0.05 -0.09 -0.04 2.63 2.55 1y5cA7 MET 7 HG3 -0.03 -0.13 -0.42 -0.04 2.56 1.94 1y5cA7 MET 7 HE3 -0.00 0.01 -0.06 -0.04 2.10 2.00 1y5cA7 LYS 8 H 0.45 -0.13 0.22 -0.55 8.42 8.41 1y5cA7 LYS 8 HA 0.12 0.26 0.68 -0.75 4.32 4.63 1y5cA7 LYS 8 HB2 0.19 -0.11 0.17 -0.04 1.87 2.08 1y5cA7 LYS 8 HB3 0.11 0.12 0.04 -0.04 1.79 2.02 1y5cA7 LYS 8 HG2 0.06 0.12 0.02 -0.04 1.46 1.61 1y5cA7 LYS 8 HG3 0.09 -0.24 0.09 -0.04 1.46 1.35 1y5cA7 LYS 8 HD2 -0.04 -0.05 0.04 -0.04 1.69 1.61 1y5cA7 LYS 8 HD3 0.04 0.07 0.02 -0.04 1.68 1.77 1y5cA7 LYS 8 HE2 -0.06 -0.04 0.01 -0.04 2.99 2.85 1y5cA7 LYS 8 HE3 -0.06 0.04 0.00 -0.04 2.99 2.93 1y5cA7 LYS 9 H 0.15 -0.11 0.09 -0.55 8.42 7.99 1y5cA7 LYS 9 HA 0.01 0.16 0.45 -0.75 4.32 4.18 1y5cA7 LYS 9 HB2 -0.18 0.07 0.00 -0.04 1.87 1.72 1y5cA7 LYS 9 HB3 -0.09 -0.01 0.08 -0.04 1.79 1.73 1y5cA7 LYS 9 HG2 -0.72 -0.20 0.07 -0.04 1.46 0.57 1y5cA7 LYS 9 HG3 -0.61 0.08 -0.13 -0.04 1.46 0.76 1y5cA7 LYS 9 HD2 -1.64 0.02 -0.04 -0.04 1.69 -0.02 1y5cA7 LYS 9 HD3 -0.53 0.07 -0.04 -0.04 1.68 1.14 1y5cA7 LYS 9 HE2 -0.49 -0.12 0.01 -0.04 2.99 2.35 1y5cA7 LYS 9 HE3 -0.49 0.02 -0.02 -0.04 2.99 2.46 1y5cA7 LEU 10 H 0.15 -0.18 -0.31 -0.55 8.37 7.49 1y5cA7 LEU 10 HA 0.06 0.00 0.31 -0.75 4.35 3.97 1y5cA7 LEU 10 HB2 0.43 -0.05 0.03 -0.04 1.64 2.02 1y5cA7 LEU 10 HB3 0.27 0.05 -0.03 -0.04 1.64 1.89 1y5cA7 LEU 10 HG 0.11 0.03 -0.26 -0.04 1.64 1.49 1y5cA7 LEU 10 HD13 0.12 -0.00 0.01 -0.04 0.93 1.02 1y5cA7 LEU 10 HD23 0.15 0.01 -0.01 -0.04 0.89 1.00 1y5cA7 GLY 11 H 0.04 0.09 0.08 -0.55 8.43 8.10 1y5cA7 GLY 11 HA2 0.04 0.09 0.20 -0.51 4.01 3.83 1y5cA7 GLY 11 HA3 0.03 0.17 0.21 -0.51 4.01 3.91