============================================================================= 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 -4.064 1.446 -0.181 -99.200 -91.000 TRP6 3 1.020 -3.228 2.548 -2.086 -99.200 -91.000 TRP 5 1.040 -0.288 -0.487 1.595 -99.200 -91.000 TRP6 5 1.020 2.026 -0.307 2.008 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y5cA13 ARG 1 HA 0.07 -0.13 0.17 -0.75 4.34 3.70 1y5cA13 ARG 1 HB2 0.24 0.01 0.02 -0.04 1.90 2.13 1y5cA13 ARG 1 HB3 0.14 0.04 0.00 -0.04 1.80 1.94 1y5cA13 ARG 1 HG2 0.27 -0.03 -0.17 -0.04 1.67 1.70 1y5cA13 ARG 1 HG3 0.56 -0.14 -0.03 -0.04 1.67 2.03 1y5cA13 ARG 1 HD2 0.29 -0.00 -0.03 -0.04 3.22 3.44 1y5cA13 ARG 1 HD3 0.17 0.04 -0.04 -0.04 3.22 3.35 1y5cA13 ARG 2 H -0.01 -0.03 0.03 -0.55 8.46 7.90 1y5cA13 ARG 2 HA 0.01 0.16 0.49 -0.75 4.34 4.24 1y5cA13 ARG 2 HB2 -0.18 -0.02 0.21 -0.04 1.90 1.87 1y5cA13 ARG 2 HB3 -0.13 0.16 0.05 -0.04 1.80 1.84 1y5cA13 ARG 2 HG2 -0.36 0.02 -0.08 -0.04 1.67 1.21 1y5cA13 ARG 2 HG3 -0.36 -0.00 -0.37 -0.04 1.67 0.89 1y5cA13 ARG 2 HD2 -1.27 0.00 -0.09 -0.04 3.22 1.83 1y5cA13 ARG 2 HD3 -1.46 -0.08 -0.23 -0.04 3.22 1.40 1y5cA13 TRP 3 H 0.45 0.14 0.04 -0.55 7.97 8.05 1y5cA13 TRP 3 HA 0.06 0.15 0.38 -0.75 4.62 4.46 1y5cA13 TRP 3 HB2 0.09 -0.07 0.19 -0.04 3.23 3.40 1y5cA13 TRP 3 HB3 0.05 0.30 0.14 -0.04 3.23 3.69 1y5cA13 TRP 3 HD1 0.26 0.04 -0.12 -0.04 7.22 7.36 1y5cA13 TRP 3 HE1 -0.44 0.06 -0.02 -0.04 10.20 9.76 1y5cA13 TRP 3 HE3 0.04 0.07 -0.01 -0.04 7.59 7.64 1y5cA13 TRP 3 HZ2 -0.33 -0.01 -0.01 -0.04 7.44 7.04 1y5cA13 TRP 3 HZ3 0.01 0.05 -0.02 -0.04 7.13 7.12 1y5cA13 TRP 3 HH2 -0.06 0.05 -0.03 -0.04 7.19 7.11 1y5cA13 GLN 4 H -0.01 0.12 0.05 -0.55 8.47 8.08 1y5cA13 GLN 4 HA 0.08 0.11 0.52 -0.75 4.36 4.32 1y5cA13 GLN 4 HB2 -0.04 0.06 0.22 -0.04 2.15 2.34 1y5cA13 GLN 4 HB3 0.06 0.14 -0.03 -0.04 2.02 2.15 1y5cA13 GLN 4 HG2 0.07 -0.10 -0.15 -0.04 2.40 2.18 1y5cA13 GLN 4 HG3 -0.06 0.02 0.06 -0.04 2.39 2.36 1y5cA13 GLN 4 HE21 0.06 -0.02 -0.06 -0.04 6.97 6.91 1y5cA13 GLN 4 HE22 0.03 0.01 -0.02 -0.04 7.69 7.67 1y5cA13 TRP 5 H -0.11 0.03 0.04 -0.55 7.97 7.38 1y5cA13 TRP 5 HA -0.66 0.12 0.40 -0.75 4.62 3.73 1y5cA13 TRP 5 HB2 -0.42 -0.30 0.25 -0.04 3.23 2.73 1y5cA13 TRP 5 HB3 -1.47 0.07 0.14 -0.04 3.23 1.93 1y5cA13 TRP 5 HD1 0.05 -0.10 -0.02 -0.04 7.22 7.11 1y5cA13 TRP 5 HE1 0.19 0.08 -0.06 -0.04 10.20 10.36 1y5cA13 TRP 5 HE3 -0.05 -0.49 0.00 -0.04 7.59 7.01 1y5cA13 TRP 5 HZ2 0.07 0.07 -0.05 -0.04 7.44 7.49 1y5cA13 TRP 5 HZ3 0.02 -0.05 -0.13 -0.04 7.13 6.93 1y5cA13 TRP 5 HH2 0.04 0.07 -0.05 -0.04 7.19 7.21 1y5cA13 ARG 6 H 0.18 -0.16 0.13 -0.55 8.46 8.07 1y5cA13 ARG 6 HA -0.69 0.19 0.53 -0.75 4.34 3.61 1y5cA13 ARG 6 HB2 -0.20 0.05 0.04 -0.04 1.90 1.74 1y5cA13 ARG 6 HB3 -0.23 0.25 -0.04 -0.04 1.80 1.75 1y5cA13 ARG 6 HG2 -0.08 -0.09 -0.06 -0.04 1.67 1.40 1y5cA13 ARG 6 HG3 -0.04 -0.12 0.08 -0.04 1.67 1.55 1y5cA13 ARG 6 HD2 -0.05 0.00 -0.03 -0.04 3.22 3.11 1y5cA13 ARG 6 HD3 -0.08 0.04 -0.03 -0.04 3.22 3.11 1y5cA13 MET 7 H 0.12 -0.01 0.23 -0.55 8.47 8.27 1y5cA13 MET 7 HA 0.40 0.12 0.55 -0.75 4.52 4.85 1y5cA13 MET 7 HB2 0.03 0.00 -0.03 -0.04 2.15 2.11 1y5cA13 MET 7 HB3 0.09 0.06 0.19 -0.04 2.03 2.32 1y5cA13 MET 7 HG2 -0.04 0.06 0.13 -0.04 2.63 2.74 1y5cA13 MET 7 HG3 -0.12 -0.04 -0.56 -0.04 2.56 1.80 1y5cA13 MET 7 HE3 0.03 0.00 0.02 -0.04 2.10 2.10 1y5cA13 LYS 8 H 0.46 -0.20 0.23 -0.55 8.42 8.36 1y5cA13 LYS 8 HA 0.11 0.25 0.61 -0.75 4.32 4.54 1y5cA13 LYS 8 HB2 0.08 -0.10 0.14 -0.04 1.87 1.94 1y5cA13 LYS 8 HB3 0.07 0.11 0.05 -0.04 1.79 1.98 1y5cA13 LYS 8 HG2 0.04 0.11 0.03 -0.04 1.46 1.59 1y5cA13 LYS 8 HG3 0.05 -0.21 0.10 -0.04 1.46 1.36 1y5cA13 LYS 8 HD2 -0.11 -0.05 0.04 -0.04 1.69 1.53 1y5cA13 LYS 8 HD3 -0.01 0.07 0.02 -0.04 1.68 1.71 1y5cA13 LYS 8 HE2 -0.05 -0.03 0.00 -0.04 2.99 2.87 1y5cA13 LYS 8 HE3 -0.05 0.04 0.00 -0.04 2.99 2.94 1y5cA13 LYS 9 H 0.19 -0.15 -0.01 -0.55 8.42 7.90 1y5cA13 LYS 9 HA -0.09 0.10 0.35 -0.75 4.32 3.92 1y5cA13 LYS 9 HB2 -0.88 -0.06 0.07 -0.04 1.87 0.95 1y5cA13 LYS 9 HB3 -1.52 -0.05 0.02 -0.04 1.79 0.19 1y5cA13 LYS 9 HG2 -0.29 0.05 -0.27 -0.04 1.46 0.90 1y5cA13 LYS 9 HG3 -0.29 0.02 -0.00 -0.04 1.46 1.14 1y5cA13 LYS 9 HD2 -0.75 -0.01 -0.07 -0.04 1.69 0.83 1y5cA13 LYS 9 HD3 -0.29 0.05 -0.05 -0.04 1.68 1.34 1y5cA13 LYS 9 HE2 -1.24 -0.12 -0.02 -0.04 2.99 1.57 1y5cA13 LYS 9 HE3 -0.41 0.06 -0.03 -0.04 2.99 2.58 1y5cA13 LEU 10 H 0.21 -0.12 -0.38 -0.55 8.37 7.53 1y5cA13 LEU 10 HA 0.05 0.03 0.37 -0.75 4.35 4.04 1y5cA13 LEU 10 HB2 0.25 -0.06 0.04 -0.04 1.64 1.84 1y5cA13 LEU 10 HB3 0.19 0.08 0.02 -0.04 1.64 1.89 1y5cA13 LEU 10 HG 0.08 0.05 -0.22 -0.04 1.64 1.50 1y5cA13 LEU 10 HD13 0.07 -0.02 0.03 -0.04 0.93 0.98 1y5cA13 LEU 10 HD23 0.10 -0.00 -0.01 -0.04 0.89 0.93 1y5cA13 GLY 11 H 0.03 0.22 0.08 -0.55 8.43 8.22 1y5cA13 GLY 11 HA2 0.03 0.10 0.24 -0.51 4.01 3.87 1y5cA13 GLY 11 HA3 0.02 0.15 0.19 -0.51 4.01 3.86