============================================================================= 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 3.482 -3.250 -0.439 -99.200 -91.000 TRP6 3 1.020 1.876 -3.037 -2.203 -99.200 -91.000 TRP 4 1.040 2.941 5.891 -1.350 -99.200 -91.000 TRP6 4 1.020 1.418 6.408 -3.125 -99.200 -91.000 PHE 6 1.000 -1.646 1.827 -3.456 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1skkA4 LYS 1 H -0.23 0.00 0.11 -0.55 8.42 7.75 1skkA4 LYS 1 HA -0.15 0.08 0.20 -0.75 4.32 3.69 1skkA4 LYS 1 HB2 -0.37 -0.04 0.01 -0.04 1.87 1.43 1skkA4 LYS 1 HB3 -0.16 0.05 -0.01 -0.04 1.79 1.63 1skkA4 LYS 1 HG2 -0.09 0.04 0.05 -0.04 1.46 1.41 1skkA4 LYS 1 HG3 -0.20 -0.04 0.06 -0.04 1.46 1.23 1skkA4 LYS 1 HD2 -0.07 -0.01 0.01 -0.04 1.69 1.58 1skkA4 LYS 1 HD3 -0.06 0.02 0.00 -0.04 1.68 1.61 1skkA4 LYS 1 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 1skkA4 LYS 1 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.92 1skkA4 LYS 2 H -1.05 -0.03 0.13 -0.55 8.42 6.92 1skkA4 LYS 2 HA -0.20 0.20 0.77 -0.75 4.32 4.33 1skkA4 LYS 2 HB2 -0.64 -0.04 0.00 -0.04 1.87 1.16 1skkA4 LYS 2 HB3 -0.07 0.02 0.09 -0.04 1.79 1.78 1skkA4 LYS 2 HG2 -0.09 0.09 -0.08 -0.04 1.46 1.34 1skkA4 LYS 2 HG3 -0.19 -0.09 -0.37 -0.04 1.46 0.76 1skkA4 LYS 2 HD2 0.09 -0.03 -0.04 -0.04 1.69 1.67 1skkA4 LYS 2 HD3 0.07 0.01 -0.02 -0.04 1.68 1.70 1skkA4 LYS 2 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.94 1skkA4 LYS 2 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.87 1skkA4 TRP 3 H -0.72 0.12 0.13 -0.55 7.97 6.96 1skkA4 TRP 3 HA 0.13 0.13 0.69 -0.75 4.62 4.81 1skkA4 TRP 3 HB2 0.17 -0.01 -0.06 -0.04 3.23 3.30 1skkA4 TRP 3 HB3 0.10 0.09 0.07 -0.04 3.23 3.45 1skkA4 TRP 3 HD1 0.06 0.16 -0.22 -0.04 7.22 7.17 1skkA4 TRP 3 HE1 0.04 0.05 -0.05 -0.04 10.20 10.20 1skkA4 TRP 3 HE3 0.34 0.02 -0.04 -0.04 7.59 7.87 1skkA4 TRP 3 HZ2 0.02 0.04 -0.01 -0.04 7.44 7.45 1skkA4 TRP 3 HZ3 -0.08 0.03 -0.00 -0.04 7.13 7.03 1skkA4 TRP 3 HH2 -0.07 0.03 0.01 -0.04 7.19 7.12 1skkA4 TRP 4 H 0.36 0.15 0.12 -0.55 7.97 8.05 1skkA4 TRP 4 HA 0.02 0.07 0.31 -0.75 4.62 4.28 1skkA4 TRP 4 HB2 0.20 0.00 -0.11 -0.04 3.23 3.28 1skkA4 TRP 4 HB3 0.14 0.13 0.10 -0.04 3.23 3.56 1skkA4 TRP 4 HD1 0.02 0.01 0.05 -0.04 7.22 7.26 1skkA4 TRP 4 HE1 -0.01 0.02 0.01 -0.04 10.20 10.18 1skkA4 TRP 4 HE3 -0.61 0.02 0.01 -0.04 7.59 6.96 1skkA4 TRP 4 HZ2 -0.02 0.02 0.01 -0.04 7.44 7.40 1skkA4 TRP 4 HZ3 -0.08 0.03 -0.00 -0.04 7.13 7.03 1skkA4 TRP 4 HH2 -0.01 0.02 0.01 -0.04 7.19 7.16 1skkA4 LYS 5 H -0.71 0.12 0.12 -0.55 8.42 7.40 1skkA4 LYS 5 HA -0.40 0.18 0.55 -0.75 4.32 3.90 1skkA4 LYS 5 HB2 -1.09 -0.01 0.14 -0.04 1.87 0.87 1skkA4 LYS 5 HB3 -0.55 0.04 0.20 -0.04 1.79 1.44 1skkA4 LYS 5 HG2 -0.69 0.05 -0.01 -0.04 1.46 0.77 1skkA4 LYS 5 HG3 -1.73 -0.09 0.03 -0.04 1.46 -0.38 1skkA4 LYS 5 HD2 -1.28 -0.00 0.04 -0.04 1.69 0.40 1skkA4 LYS 5 HD3 -0.60 0.02 0.02 -0.04 1.68 1.09 1skkA4 LYS 5 HE2 -0.50 0.01 -0.00 -0.04 2.99 2.46 1skkA4 LYS 5 HE3 -1.45 -0.03 0.01 -0.04 2.99 1.48 1skkA4 PHE 6 H -0.07 0.30 -1.10 -0.55 8.34 6.92 1skkA4 PHE 6 HA -0.11 0.16 0.56 -0.75 4.62 4.47 1skkA4 PHE 6 HB2 -0.30 0.15 0.09 -0.04 3.15 3.05 1skkA4 PHE 6 HB3 -0.24 -0.13 0.06 -0.04 3.06 2.71 1skkA4 PHE 6 HD2 0.36 0.06 -0.01 -0.04 7.28 7.65 1skkA4 PHE 6 HE2 0.30 0.01 -0.03 -0.04 7.38 7.61 1skkA4 PHE 6 HZ 0.36 0.00 -0.03 -0.04 7.32 7.62