============================================================================= 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 3.632 -3.429 -0.096 -99.200 -91.000 TRP6 3 1.020 2.209 -3.339 -2.019 -99.200 -91.000 TRP 4 1.040 2.453 5.803 -1.634 -99.200 -91.000 TRP6 4 1.020 0.664 6.169 -3.185 -99.200 -91.000 PHE 6 1.000 -1.505 1.631 -3.701 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1skkA8 LYS 1 H -0.23 0.00 0.11 -0.55 8.42 7.75 1skkA8 LYS 1 HA -0.15 0.09 0.20 -0.75 4.32 3.71 1skkA8 LYS 1 HB2 -0.40 -0.04 -0.01 -0.04 1.87 1.38 1skkA8 LYS 1 HB3 -0.16 0.05 -0.00 -0.04 1.79 1.63 1skkA8 LYS 1 HG2 -0.28 -0.06 0.06 -0.04 1.46 1.13 1skkA8 LYS 1 HG3 -0.13 0.03 0.02 -0.04 1.46 1.34 1skkA8 LYS 1 HD2 -0.07 0.04 0.03 -0.04 1.69 1.64 1skkA8 LYS 1 HD3 -0.08 -0.01 0.06 -0.04 1.68 1.61 1skkA8 LYS 1 HE2 -0.04 0.02 0.02 -0.04 2.99 2.96 1skkA8 LYS 1 HE3 -0.09 -0.03 0.03 -0.04 2.99 2.86 1skkA8 LYS 2 H -1.00 -0.06 0.11 -0.55 8.42 6.92 1skkA8 LYS 2 HA -0.19 0.20 0.73 -0.75 4.32 4.31 1skkA8 LYS 2 HB2 -0.58 -0.06 -0.02 -0.04 1.87 1.17 1skkA8 LYS 2 HB3 -0.05 0.01 0.05 -0.04 1.79 1.76 1skkA8 LYS 2 HG2 -0.07 0.07 -0.03 -0.04 1.46 1.39 1skkA8 LYS 2 HG3 -0.15 -0.04 -0.43 -0.04 1.46 0.80 1skkA8 LYS 2 HD2 0.08 -0.03 -0.06 -0.04 1.69 1.63 1skkA8 LYS 2 HD3 0.09 0.00 -0.02 -0.04 1.68 1.71 1skkA8 LYS 2 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.89 1skkA8 LYS 2 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.95 1skkA8 TRP 3 H -0.70 0.11 0.11 -0.55 7.97 6.94 1skkA8 TRP 3 HA 0.12 0.12 0.69 -0.75 4.62 4.80 1skkA8 TRP 3 HB2 0.15 -0.01 -0.03 -0.04 3.23 3.30 1skkA8 TRP 3 HB3 0.09 0.10 0.06 -0.04 3.23 3.44 1skkA8 TRP 3 HD1 0.06 0.15 -0.23 -0.04 7.22 7.17 1skkA8 TRP 3 HE1 0.05 0.05 -0.05 -0.04 10.20 10.20 1skkA8 TRP 3 HE3 0.29 0.03 -0.02 -0.04 7.59 7.84 1skkA8 TRP 3 HZ2 0.03 0.04 -0.00 -0.04 7.44 7.47 1skkA8 TRP 3 HZ3 0.09 0.01 0.02 -0.04 7.13 7.21 1skkA8 TRP 3 HH2 -0.03 0.03 0.01 -0.04 7.19 7.17 1skkA8 TRP 4 H 0.33 0.15 0.12 -0.55 7.97 8.01 1skkA8 TRP 4 HA -0.01 0.08 0.30 -0.75 4.62 4.23 1skkA8 TRP 4 HB2 0.12 0.01 -0.03 -0.04 3.23 3.29 1skkA8 TRP 4 HB3 -0.09 0.08 0.31 -0.04 3.23 3.48 1skkA8 TRP 4 HD1 -0.02 0.02 0.06 -0.04 7.22 7.25 1skkA8 TRP 4 HE1 -0.05 0.03 0.02 -0.04 10.20 10.17 1skkA8 TRP 4 HE3 -1.59 -0.01 0.06 -0.04 7.59 6.01 1skkA8 TRP 4 HZ2 -0.06 0.02 0.02 -0.04 7.44 7.38 1skkA8 TRP 4 HZ3 -0.41 0.02 0.01 -0.04 7.13 6.70 1skkA8 TRP 4 HH2 -0.07 0.02 0.01 -0.04 7.19 7.11 1skkA8 LYS 5 H -1.05 0.11 0.12 -0.55 8.42 7.05 1skkA8 LYS 5 HA -0.36 0.14 0.42 -0.75 4.32 3.76 1skkA8 LYS 5 HB2 -0.93 -0.02 0.03 -0.04 1.87 0.91 1skkA8 LYS 5 HB3 -0.47 0.04 0.12 -0.04 1.79 1.44 1skkA8 LYS 5 HG2 -0.67 0.04 0.01 -0.04 1.46 0.80 1skkA8 LYS 5 HG3 -1.79 -0.09 0.07 -0.04 1.46 -0.39 1skkA8 LYS 5 HD2 -1.12 -0.00 0.02 -0.04 1.69 0.55 1skkA8 LYS 5 HD3 -0.55 0.02 0.01 -0.04 1.68 1.13 1skkA8 LYS 5 HE2 -0.51 0.01 0.00 -0.04 2.99 2.46 1skkA8 LYS 5 HE3 -1.49 -0.03 0.02 -0.04 2.99 1.45 1skkA8 PHE 6 H -0.09 0.00 -0.58 -0.55 8.34 7.12 1skkA8 PHE 6 HA -0.09 0.10 0.30 -0.75 4.62 4.17 1skkA8 PHE 6 HB2 -0.23 0.23 0.13 -0.04 3.15 3.23 1skkA8 PHE 6 HB3 -0.24 -0.13 0.08 -0.04 3.06 2.73 1skkA8 PHE 6 HD2 0.31 0.07 -0.02 -0.04 7.28 7.59 1skkA8 PHE 6 HE2 0.21 0.02 -0.01 -0.04 7.38 7.55 1skkA8 PHE 6 HZ 0.32 0.01 -0.00 -0.04 7.32 7.61