============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 3 1.040 3.523 -3.237 -0.437 -99.200 -91.000 TRP6 3 1.020 1.959 -3.103 -2.247 -99.200 -91.000 TRP 4 1.040 3.014 5.860 -1.433 -99.200 -91.000 TRP6 4 1.020 1.416 6.404 -3.131 -99.200 -91.000 PHE 6 1.000 -1.491 1.883 -3.421 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1skkA9 LYS 1 H -0.22 0.00 0.12 -0.55 8.42 7.76 1skkA9 LYS 1 HA -0.15 0.08 0.20 -0.75 4.32 3.70 1skkA9 LYS 1 HB2 -0.38 -0.04 0.01 -0.04 1.87 1.43 1skkA9 LYS 1 HB3 -0.17 0.05 -0.01 -0.04 1.79 1.63 1skkA9 LYS 1 HG2 -0.10 0.04 0.05 -0.04 1.46 1.41 1skkA9 LYS 1 HG3 -0.20 -0.04 0.05 -0.04 1.46 1.23 1skkA9 LYS 1 HD2 -0.09 -0.01 0.01 -0.04 1.69 1.56 1skkA9 LYS 1 HD3 -0.07 0.02 0.00 -0.04 1.68 1.60 1skkA9 LYS 1 HE2 -0.04 0.01 0.02 -0.04 2.99 2.94 1skkA9 LYS 1 HE3 -0.05 -0.01 0.02 -0.04 2.99 2.91 1skkA9 LYS 2 H -1.00 -0.04 0.13 -0.55 8.42 6.96 1skkA9 LYS 2 HA -0.19 0.20 0.75 -0.75 4.32 4.33 1skkA9 LYS 2 HB2 -0.50 -0.05 -0.00 -0.04 1.87 1.28 1skkA9 LYS 2 HB3 -0.06 0.01 0.09 -0.04 1.79 1.79 1skkA9 LYS 2 HG2 -0.08 0.08 0.01 -0.04 1.46 1.43 1skkA9 LYS 2 HG3 -0.15 -0.04 -0.37 -0.04 1.46 0.85 1skkA9 LYS 2 HD2 0.04 -0.03 -0.04 -0.04 1.69 1.61 1skkA9 LYS 2 HD3 0.05 -0.00 -0.00 -0.04 1.68 1.69 1skkA9 LYS 2 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 1skkA9 LYS 2 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1skkA9 TRP 3 H -0.65 0.12 0.13 -0.55 7.97 7.04 1skkA9 TRP 3 HA 0.13 0.14 0.67 -0.75 4.62 4.80 1skkA9 TRP 3 HB2 0.18 -0.01 -0.06 -0.04 3.23 3.30 1skkA9 TRP 3 HB3 0.11 0.09 0.08 -0.04 3.23 3.47 1skkA9 TRP 3 HD1 0.07 0.16 -0.23 -0.04 7.22 7.18 1skkA9 TRP 3 HE1 0.05 0.05 -0.06 -0.04 10.20 10.20 1skkA9 TRP 3 HE3 0.37 0.02 -0.05 -0.04 7.59 7.89 1skkA9 TRP 3 HZ2 0.02 0.04 -0.01 -0.04 7.44 7.46 1skkA9 TRP 3 HZ3 -0.03 0.02 -0.00 -0.04 7.13 7.08 1skkA9 TRP 3 HH2 -0.05 0.03 0.00 -0.04 7.19 7.14 1skkA9 TRP 4 H 0.35 0.15 0.12 -0.55 7.97 8.04 1skkA9 TRP 4 HA 0.00 0.08 0.32 -0.75 4.62 4.27 1skkA9 TRP 4 HB2 0.17 0.00 -0.11 -0.04 3.23 3.25 1skkA9 TRP 4 HB3 0.02 0.11 0.09 -0.04 3.23 3.41 1skkA9 TRP 4 HD1 0.01 0.01 0.04 -0.04 7.22 7.24 1skkA9 TRP 4 HE1 -0.02 0.02 0.01 -0.04 10.20 10.17 1skkA9 TRP 4 HE3 -0.95 0.01 0.02 -0.04 7.59 6.63 1skkA9 TRP 4 HZ2 -0.03 0.02 0.01 -0.04 7.44 7.39 1skkA9 TRP 4 HZ3 -0.11 0.03 -0.00 -0.04 7.13 7.00 1skkA9 TRP 4 HH2 -0.02 0.02 0.01 -0.04 7.19 7.15 1skkA9 LYS 5 H -0.60 0.12 0.13 -0.55 8.42 7.51 1skkA9 LYS 5 HA -0.38 0.19 0.61 -0.75 4.32 3.99 1skkA9 LYS 5 HB2 -0.96 -0.01 0.13 -0.04 1.87 0.99 1skkA9 LYS 5 HB3 -0.49 0.04 0.20 -0.04 1.79 1.49 1skkA9 LYS 5 HG2 -0.75 0.05 -0.04 -0.04 1.46 0.68 1skkA9 LYS 5 HG3 -1.99 -0.09 0.03 -0.04 1.46 -0.63 1skkA9 LYS 5 HD2 -1.01 0.00 0.03 -0.04 1.69 0.68 1skkA9 LYS 5 HD3 -0.56 0.02 0.02 -0.04 1.68 1.12 1skkA9 LYS 5 HE2 -0.59 0.01 -0.00 -0.04 2.99 2.36 1skkA9 LYS 5 HE3 -1.83 -0.03 0.01 -0.04 2.99 1.10 1skkA9 PHE 6 H -0.06 0.28 -0.94 -0.55 8.34 7.07 1skkA9 PHE 6 HA -0.10 0.16 0.58 -0.75 4.62 4.51 1skkA9 PHE 6 HB2 -0.27 0.13 0.11 -0.04 3.15 3.07 1skkA9 PHE 6 HB3 -0.22 -0.12 0.06 -0.04 3.06 2.75 1skkA9 PHE 6 HD2 0.37 0.08 -0.04 -0.04 7.28 7.65 1skkA9 PHE 6 HE2 0.27 0.01 -0.03 -0.04 7.38 7.59 1skkA9 PHE 6 HZ 0.40 0.01 -0.02 -0.04 7.32 7.66