============================================================================= 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 3.518 -3.280 -0.402 -99.200 -91.000 TRP6 3 1.020 1.955 -3.064 -2.206 -99.200 -91.000 TRP 4 1.040 2.793 5.924 -1.340 -99.200 -91.000 TRP6 4 1.020 1.283 6.414 -3.135 -99.200 -91.000 PHE 6 1.000 -1.954 1.805 -3.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1skkA7 LYS 1 H -0.22 0.00 0.11 -0.55 8.42 7.76 1skkA7 LYS 1 HA -0.16 0.08 0.20 -0.75 4.32 3.69 1skkA7 LYS 1 HB2 -0.40 -0.03 0.01 -0.04 1.87 1.40 1skkA7 LYS 1 HB3 -0.17 0.05 0.00 -0.04 1.79 1.63 1skkA7 LYS 1 HG2 -0.11 0.03 0.05 -0.04 1.46 1.39 1skkA7 LYS 1 HG3 -0.27 -0.04 0.06 -0.04 1.46 1.17 1skkA7 LYS 1 HD2 -0.08 -0.00 0.01 -0.04 1.69 1.57 1skkA7 LYS 1 HD3 -0.07 0.03 0.01 -0.04 1.68 1.60 1skkA7 LYS 1 HE2 -0.04 0.01 0.02 -0.04 2.99 2.94 1skkA7 LYS 1 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.91 1skkA7 LYS 2 H -1.03 -0.04 0.13 -0.55 8.42 6.94 1skkA7 LYS 2 HA -0.19 0.20 0.75 -0.75 4.32 4.32 1skkA7 LYS 2 HB2 -0.51 -0.05 -0.01 -0.04 1.87 1.26 1skkA7 LYS 2 HB3 -0.06 0.01 0.09 -0.04 1.79 1.78 1skkA7 LYS 2 HG2 -0.08 0.07 -0.01 -0.04 1.46 1.40 1skkA7 LYS 2 HG3 -0.16 -0.04 -0.42 -0.04 1.46 0.80 1skkA7 LYS 2 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.60 1skkA7 LYS 2 HD3 0.05 0.00 -0.01 -0.04 1.68 1.68 1skkA7 LYS 2 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1skkA7 LYS 2 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.87 1skkA7 TRP 3 H -0.68 0.13 0.13 -0.55 7.97 7.01 1skkA7 TRP 3 HA 0.13 0.12 0.66 -0.75 4.62 4.78 1skkA7 TRP 3 HB2 0.16 -0.01 -0.04 -0.04 3.23 3.30 1skkA7 TRP 3 HB3 0.10 0.10 0.08 -0.04 3.23 3.47 1skkA7 TRP 3 HD1 0.06 0.15 -0.22 -0.04 7.22 7.17 1skkA7 TRP 3 HE1 0.04 0.05 -0.05 -0.04 10.20 10.19 1skkA7 TRP 3 HE3 0.29 0.03 -0.04 -0.04 7.59 7.82 1skkA7 TRP 3 HZ2 0.01 0.04 -0.01 -0.04 7.44 7.45 1skkA7 TRP 3 HZ3 -0.04 0.02 0.00 -0.04 7.13 7.07 1skkA7 TRP 3 HH2 -0.07 0.03 0.01 -0.04 7.19 7.12 1skkA7 TRP 4 H 0.37 0.15 0.12 -0.55 7.97 8.06 1skkA7 TRP 4 HA 0.04 0.08 0.31 -0.75 4.62 4.30 1skkA7 TRP 4 HB2 0.22 0.00 -0.08 -0.04 3.23 3.33 1skkA7 TRP 4 HB3 0.21 0.14 0.14 -0.04 3.23 3.68 1skkA7 TRP 4 HD1 0.03 0.02 0.05 -0.04 7.22 7.28 1skkA7 TRP 4 HE1 -0.00 0.02 0.01 -0.04 10.20 10.19 1skkA7 TRP 4 HE3 -0.26 0.02 0.00 -0.04 7.59 7.32 1skkA7 TRP 4 HZ2 -0.02 0.02 0.01 -0.04 7.44 7.41 1skkA7 TRP 4 HZ3 -0.02 0.02 -0.00 -0.04 7.13 7.09 1skkA7 TRP 4 HH2 -0.01 0.02 0.01 -0.04 7.19 7.16 1skkA7 LYS 5 H -0.80 0.12 0.11 -0.55 8.42 7.30 1skkA7 LYS 5 HA -0.41 0.18 0.54 -0.75 4.32 3.87 1skkA7 LYS 5 HB2 -1.18 -0.01 0.14 -0.04 1.87 0.77 1skkA7 LYS 5 HB3 -0.60 0.04 0.19 -0.04 1.79 1.38 1skkA7 LYS 5 HG2 -0.70 0.05 -0.02 -0.04 1.46 0.74 1skkA7 LYS 5 HG3 -1.88 -0.09 0.04 -0.04 1.46 -0.51 1skkA7 LYS 5 HD2 -1.12 0.00 0.04 -0.04 1.69 0.57 1skkA7 LYS 5 HD3 -0.57 0.02 0.02 -0.04 1.68 1.11 1skkA7 LYS 5 HE2 -0.45 0.01 -0.00 -0.04 2.99 2.51 1skkA7 LYS 5 HE3 -1.36 -0.03 0.01 -0.04 2.99 1.58 1skkA7 PHE 6 H -0.06 0.29 -1.13 -0.55 8.34 6.89 1skkA7 PHE 6 HA -0.12 0.16 0.55 -0.75 4.62 4.45 1skkA7 PHE 6 HB2 -0.23 0.18 0.08 -0.04 3.15 3.14 1skkA7 PHE 6 HB3 -0.25 -0.14 0.07 -0.04 3.06 2.69 1skkA7 PHE 6 HD2 0.32 0.04 -0.00 -0.04 7.28 7.60 1skkA7 PHE 6 HE2 0.32 0.00 -0.02 -0.04 7.38 7.63 1skkA7 PHE 6 HZ 0.31 0.00 -0.02 -0.04 7.32 7.57