============================================================================= 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 -4.434 0.931 -0.706 -99.200 -91.000 TRP6 3 1.020 -4.011 1.834 -2.839 -99.200 -91.000 TRP 5 1.040 -0.636 -0.588 1.652 -99.200 -91.000 TRP6 5 1.020 1.661 -0.396 2.154 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y5cA16 ARG 1 HA 0.09 -0.01 0.13 -0.75 4.34 3.79 1y5cA16 ARG 1 HB2 0.30 -0.06 0.08 -0.04 1.90 2.18 1y5cA16 ARG 1 HB3 0.15 -0.08 0.14 -0.04 1.80 1.97 1y5cA16 ARG 1 HG2 0.12 0.02 0.04 -0.04 1.67 1.81 1y5cA16 ARG 1 HG3 0.15 0.05 0.04 -0.04 1.67 1.87 1y5cA16 ARG 1 HD2 0.18 0.03 0.00 -0.04 3.22 3.40 1y5cA16 ARG 1 HD3 0.39 -0.03 -0.00 -0.04 3.22 3.53 1y5cA16 ARG 2 H 0.11 0.06 0.08 -0.55 8.46 8.16 1y5cA16 ARG 2 HA -0.04 0.11 0.44 -0.75 4.34 4.09 1y5cA16 ARG 2 HB2 -0.19 0.01 0.11 -0.04 1.90 1.78 1y5cA16 ARG 2 HB3 -0.35 -0.09 0.08 -0.04 1.80 1.40 1y5cA16 ARG 2 HG2 -0.75 -0.01 -0.16 -0.04 1.67 0.71 1y5cA16 ARG 2 HG3 -0.30 0.04 0.07 -0.04 1.67 1.44 1y5cA16 ARG 2 HD2 -0.62 0.01 -0.01 -0.04 3.22 2.56 1y5cA16 ARG 2 HD3 -0.38 0.02 0.01 -0.04 3.22 2.83 1y5cA16 TRP 3 H 0.53 0.02 -0.24 -0.55 7.97 7.74 1y5cA16 TRP 3 HA 0.07 0.20 0.36 -0.75 4.62 4.50 1y5cA16 TRP 3 HB2 0.09 -0.06 0.15 -0.04 3.23 3.37 1y5cA16 TRP 3 HB3 0.06 0.24 -0.01 -0.04 3.23 3.47 1y5cA16 TRP 3 HD1 0.34 0.06 -0.15 -0.04 7.22 7.42 1y5cA16 TRP 3 HE1 -0.28 -0.02 -0.01 -0.04 10.20 9.86 1y5cA16 TRP 3 HE3 0.05 0.08 -0.02 -0.04 7.59 7.65 1y5cA16 TRP 3 HZ2 -0.06 -0.08 0.02 -0.04 7.44 7.28 1y5cA16 TRP 3 HZ3 0.03 0.04 -0.02 -0.04 7.13 7.14 1y5cA16 TRP 3 HH2 0.01 0.02 -0.01 -0.04 7.19 7.18 1y5cA16 GLN 4 H -0.04 0.12 0.01 -0.55 8.47 8.02 1y5cA16 GLN 4 HA 0.04 0.19 0.70 -0.75 4.36 4.54 1y5cA16 GLN 4 HB2 -0.08 0.05 0.21 -0.04 2.15 2.28 1y5cA16 GLN 4 HB3 0.03 0.10 -0.10 -0.04 2.02 2.00 1y5cA16 GLN 4 HG2 0.01 -0.08 -0.03 -0.04 2.40 2.26 1y5cA16 GLN 4 HG3 -0.15 -0.00 0.07 -0.04 2.39 2.27 1y5cA16 GLN 4 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.92 1y5cA16 GLN 4 HE22 -0.03 -0.03 -0.01 -0.04 7.69 7.59 1y5cA16 TRP 5 H 0.09 0.03 -0.05 -0.55 7.97 7.50 1y5cA16 TRP 5 HA -0.74 0.10 0.37 -0.75 4.62 3.60 1y5cA16 TRP 5 HB2 -0.15 -0.34 0.23 -0.04 3.23 2.93 1y5cA16 TRP 5 HB3 -0.54 0.05 0.12 -0.04 3.23 2.83 1y5cA16 TRP 5 HD1 0.36 -0.06 -0.08 -0.04 7.22 7.39 1y5cA16 TRP 5 HE1 0.17 0.06 -0.07 -0.04 10.20 10.32 1y5cA16 TRP 5 HE3 0.03 -0.45 -0.10 -0.04 7.59 7.03 1y5cA16 TRP 5 HZ2 0.07 0.05 -0.06 -0.04 7.44 7.46 1y5cA16 TRP 5 HZ3 0.04 0.01 -0.11 -0.04 7.13 7.03 1y5cA16 TRP 5 HH2 0.04 0.05 -0.05 -0.04 7.19 7.20 1y5cA16 ARG 6 H 0.32 -0.17 0.15 -0.55 8.46 8.20 1y5cA16 ARG 6 HA -0.52 0.24 0.68 -0.75 4.34 3.97 1y5cA16 ARG 6 HB2 -0.06 -0.15 0.06 -0.04 1.90 1.71 1y5cA16 ARG 6 HB3 -0.14 0.06 0.01 -0.04 1.80 1.69 1y5cA16 ARG 6 HG2 -0.20 0.12 0.03 -0.04 1.67 1.58 1y5cA16 ARG 6 HG3 -0.18 -0.03 -0.58 -0.04 1.67 0.84 1y5cA16 ARG 6 HD2 -0.09 -0.06 -0.05 -0.04 3.22 2.98 1y5cA16 ARG 6 HD3 -0.10 0.00 -0.02 -0.04 3.22 3.06 1y5cA16 MET 7 H 0.21 -0.01 0.19 -0.55 8.47 8.31 1y5cA16 MET 7 HA 0.60 0.05 0.39 -0.75 4.52 4.80 1y5cA16 MET 7 HB2 0.13 0.05 0.20 -0.04 2.15 2.49 1y5cA16 MET 7 HB3 0.04 0.24 0.07 -0.04 2.03 2.34 1y5cA16 MET 7 HG2 0.00 -0.11 -0.28 -0.04 2.63 2.20 1y5cA16 MET 7 HG3 0.06 0.03 -0.08 -0.04 2.56 2.53 1y5cA16 MET 7 HE3 -0.01 -0.00 -0.04 -0.04 2.10 2.01 1y5cA16 LYS 8 H 0.44 -0.15 0.22 -0.55 8.42 8.38 1y5cA16 LYS 8 HA 0.11 0.30 0.83 -0.75 4.32 4.81 1y5cA16 LYS 8 HB2 0.16 -0.13 0.18 -0.04 1.87 2.04 1y5cA16 LYS 8 HB3 0.10 0.11 0.03 -0.04 1.79 1.98 1y5cA16 LYS 8 HG2 0.08 -0.22 0.02 -0.04 1.46 1.30 1y5cA16 LYS 8 HG3 0.04 0.06 0.03 -0.04 1.46 1.54 1y5cA16 LYS 8 HD2 0.06 0.11 -0.09 -0.04 1.69 1.74 1y5cA16 LYS 8 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 1y5cA16 LYS 8 HE2 0.06 0.03 0.04 -0.04 2.99 3.08 1y5cA16 LYS 8 HE3 0.04 0.03 0.01 -0.04 2.99 3.03 1y5cA16 LYS 9 H 0.15 -0.11 0.14 -0.55 8.42 8.04 1y5cA16 LYS 9 HA 0.01 0.15 0.44 -0.75 4.32 4.16 1y5cA16 LYS 9 HB2 -0.18 0.07 0.02 -0.04 1.87 1.74 1y5cA16 LYS 9 HB3 0.02 -0.01 0.10 -0.04 1.79 1.85 1y5cA16 LYS 9 HG2 -0.67 0.01 0.02 -0.04 1.46 0.78 1y5cA16 LYS 9 HG3 -0.61 -0.23 0.11 -0.04 1.46 0.69 1y5cA16 LYS 9 HD2 -1.56 -0.00 -0.08 -0.04 1.69 0.01 1y5cA16 LYS 9 HD3 -0.43 0.16 -0.48 -0.04 1.68 0.90 1y5cA16 LYS 9 HE2 -0.54 -0.02 -0.05 -0.04 2.99 2.33 1y5cA16 LYS 9 HE3 -0.35 0.03 -0.09 -0.04 2.99 2.53 1y5cA16 LEU 10 H -0.01 -0.16 -0.25 -0.55 8.37 7.40 1y5cA16 LEU 10 HA -0.03 0.06 0.40 -0.75 4.35 4.02 1y5cA16 LEU 10 HB2 0.14 -0.05 0.01 -0.04 1.64 1.70 1y5cA16 LEU 10 HB3 0.32 -0.02 -0.04 -0.04 1.64 1.86 1y5cA16 LEU 10 HG 0.11 0.06 -0.22 -0.04 1.64 1.55 1y5cA16 LEU 10 HD13 0.07 -0.00 0.01 -0.04 0.93 0.96 1y5cA16 LEU 10 HD23 0.25 0.00 -0.03 -0.04 0.89 1.07 1y5cA16 GLY 11 H 0.02 0.24 0.07 -0.55 8.43 8.21 1y5cA16 GLY 11 HA2 0.04 0.09 0.19 -0.51 4.01 3.83 1y5cA16 GLY 11 HA3 0.03 0.16 0.17 -0.51 4.01 3.86