============================================================================= 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 3.599 -3.267 -0.351 -99.200 -91.000 TRP6 3 1.020 2.070 -3.125 -2.186 -99.200 -91.000 TRP 4 1.040 2.980 5.865 -1.386 -99.200 -91.000 TRP6 4 1.020 1.454 6.362 -3.163 -99.200 -91.000 PHE 6 1.000 -1.320 1.880 -3.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1skkA10 LYS 1 H -0.22 0.00 0.12 -0.55 8.42 7.76 1skkA10 LYS 1 HA -0.15 0.09 0.20 -0.75 4.32 3.70 1skkA10 LYS 1 HB2 -0.36 -0.04 0.01 -0.04 1.87 1.44 1skkA10 LYS 1 HB3 -0.16 0.05 -0.01 -0.04 1.79 1.63 1skkA10 LYS 1 HG2 -0.10 0.04 0.05 -0.04 1.46 1.41 1skkA10 LYS 1 HG3 -0.18 -0.04 0.05 -0.04 1.46 1.25 1skkA10 LYS 1 HD2 -0.08 -0.01 0.01 -0.04 1.69 1.57 1skkA10 LYS 1 HD3 -0.07 0.02 0.00 -0.04 1.68 1.60 1skkA10 LYS 1 HE2 -0.05 0.01 0.02 -0.04 2.99 2.93 1skkA10 LYS 1 HE3 -0.05 -0.01 0.02 -0.04 2.99 2.90 1skkA10 LYS 2 H -1.00 -0.04 0.13 -0.55 8.42 6.95 1skkA10 LYS 2 HA -0.20 0.20 0.77 -0.75 4.32 4.34 1skkA10 LYS 2 HB2 -0.59 -0.05 0.01 -0.04 1.87 1.19 1skkA10 LYS 2 HB3 -0.06 0.01 0.08 -0.04 1.79 1.78 1skkA10 LYS 2 HG2 -0.07 0.07 -0.01 -0.04 1.46 1.40 1skkA10 LYS 2 HG3 -0.17 -0.04 -0.39 -0.04 1.46 0.82 1skkA10 LYS 2 HD2 0.05 -0.03 -0.05 -0.04 1.69 1.62 1skkA10 LYS 2 HD3 0.08 0.00 -0.01 -0.04 1.68 1.71 1skkA10 LYS 2 HE2 0.00 0.02 -0.02 -0.04 2.99 2.96 1skkA10 LYS 2 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 1skkA10 TRP 3 H -0.68 0.12 0.13 -0.55 7.97 6.99 1skkA10 TRP 3 HA 0.12 0.13 0.67 -0.75 4.62 4.78 1skkA10 TRP 3 HB2 0.16 -0.01 -0.06 -0.04 3.23 3.28 1skkA10 TRP 3 HB3 0.10 0.09 0.08 -0.04 3.23 3.46 1skkA10 TRP 3 HD1 0.07 0.17 -0.24 -0.04 7.22 7.18 1skkA10 TRP 3 HE1 0.05 0.05 -0.06 -0.04 10.20 10.20 1skkA10 TRP 3 HE3 0.38 0.02 -0.04 -0.04 7.59 7.92 1skkA10 TRP 3 HZ2 0.03 0.04 -0.01 -0.04 7.44 7.47 1skkA10 TRP 3 HZ3 0.09 0.02 0.00 -0.04 7.13 7.20 1skkA10 TRP 3 HH2 -0.02 0.03 0.01 -0.04 7.19 7.17 1skkA10 TRP 4 H 0.33 0.15 0.12 -0.55 7.97 8.02 1skkA10 TRP 4 HA -0.02 0.08 0.31 -0.75 4.62 4.23 1skkA10 TRP 4 HB2 0.11 0.00 -0.11 -0.04 3.23 3.20 1skkA10 TRP 4 HB3 -0.09 0.13 0.11 -0.04 3.23 3.34 1skkA10 TRP 4 HD1 -0.02 0.01 0.05 -0.04 7.22 7.22 1skkA10 TRP 4 HE1 -0.04 0.02 0.01 -0.04 10.20 10.16 1skkA10 TRP 4 HE3 -1.18 0.02 0.03 -0.04 7.59 6.41 1skkA10 TRP 4 HZ2 -0.04 0.02 0.01 -0.04 7.44 7.39 1skkA10 TRP 4 HZ3 -0.09 0.02 0.00 -0.04 7.13 7.03 1skkA10 TRP 4 HH2 -0.02 0.02 0.01 -0.04 7.19 7.16 1skkA10 LYS 5 H -0.88 0.12 0.13 -0.55 8.42 7.23 1skkA10 LYS 5 HA -0.40 0.16 0.50 -0.75 4.32 3.82 1skkA10 LYS 5 HB2 -0.97 -0.01 0.10 -0.04 1.87 0.96 1skkA10 LYS 5 HB3 -0.47 0.04 0.20 -0.04 1.79 1.52 1skkA10 LYS 5 HG2 -0.73 0.04 0.00 -0.04 1.46 0.73 1skkA10 LYS 5 HG3 -1.96 -0.08 0.05 -0.04 1.46 -0.57 1skkA10 LYS 5 HD2 -1.12 -0.00 0.04 -0.04 1.69 0.57 1skkA10 LYS 5 HD3 -0.56 0.02 0.03 -0.04 1.68 1.13 1skkA10 LYS 5 HE2 -0.53 0.01 0.00 -0.04 2.99 2.43 1skkA10 LYS 5 HE3 -1.64 -0.03 0.02 -0.04 2.99 1.29 1skkA10 PHE 6 H -0.09 0.25 -1.14 -0.55 8.34 6.81 1skkA10 PHE 6 HA -0.10 0.16 0.57 -0.75 4.62 4.49 1skkA10 PHE 6 HB2 -0.28 0.14 0.10 -0.04 3.15 3.08 1skkA10 PHE 6 HB3 -0.21 -0.11 0.05 -0.04 3.06 2.75 1skkA10 PHE 6 HD2 0.38 0.10 -0.10 -0.04 7.28 7.62 1skkA10 PHE 6 HE2 0.28 0.02 -0.04 -0.04 7.38 7.60 1skkA10 PHE 6 HZ 0.44 0.01 -0.02 -0.04 7.32 7.70