============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 1 0.900 -4.607 -0.447 3.618 -99.200 -91.000 TRP 2 1.040 0.361 -3.863 2.524 -99.200 -91.000 TRP6 2 1.020 2.217 -4.685 1.250 -99.200 -91.000 TYR 4 0.840 7.084 3.001 1.633 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yy2A16 HIS 2 H -0.27 0.07 0.03 -0.55 8.41 7.70 1yy2A16 HIS 2 HA 0.13 -0.05 0.22 -0.75 4.63 4.17 1yy2A16 HIS 2 HB2 0.34 -0.02 0.02 -0.04 3.26 3.56 1yy2A16 HIS 2 HB3 0.14 -0.01 0.07 -0.04 3.20 3.35 1yy2A16 HIS 2 HD2 0.15 -0.02 0.03 -0.04 6.97 7.08 1yy2A16 HIS 2 HE1 0.02 -0.02 0.04 -0.04 7.75 7.76 1yy2A16 TRP 3 H -0.14 0.34 0.18 -0.55 7.97 7.81 1yy2A16 TRP 3 HA -0.04 0.11 0.34 -0.75 4.62 4.27 1yy2A16 TRP 3 HB2 0.04 -0.06 0.18 -0.04 3.23 3.35 1yy2A16 TRP 3 HB3 0.04 0.24 -0.05 -0.04 3.23 3.43 1yy2A16 TRP 3 HD1 0.21 -0.10 -0.20 -0.04 7.22 7.09 1yy2A16 TRP 3 HE1 0.08 0.03 -0.08 -0.04 10.20 10.19 1yy2A16 TRP 3 HE3 0.02 0.01 0.04 -0.04 7.59 7.62 1yy2A16 TRP 3 HZ2 0.03 0.03 -0.04 -0.04 7.44 7.42 1yy2A16 TRP 3 HZ3 -0.01 0.02 0.01 -0.04 7.13 7.10 1yy2A16 TRP 3 HH2 0.01 0.02 -0.02 -0.04 7.19 7.17 1yy2A16 SER 4 H -0.21 0.10 0.09 -0.55 8.46 7.89 1yy2A16 SER 4 HA -0.90 -0.04 0.45 -0.75 4.49 3.25 1yy2A16 SER 4 HB2 -0.25 0.11 0.51 -0.04 3.95 4.28 1yy2A16 SER 4 HB3 -0.34 0.11 0.21 -0.04 3.93 3.86 1yy2A16 TYR 5 H -0.10 0.13 0.10 -0.55 8.29 7.86 1yy2A16 TYR 5 HA -0.08 0.21 0.37 -0.75 4.56 4.31 1yy2A16 TYR 5 HB2 -0.06 -0.03 0.07 -0.04 3.06 2.99 1yy2A16 TYR 5 HB3 -0.06 0.04 -0.04 -0.04 2.98 2.89 1yy2A16 TYR 5 HD2 -0.00 -0.03 -0.05 -0.04 7.15 7.03 1yy2A16 TYR 5 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 1yy2A16 LEU 7 H -0.06 0.04 0.07 -0.55 8.37 7.87 1yy2A16 LEU 7 HA -0.03 0.01 0.35 -0.75 4.35 3.93 1yy2A16 LEU 7 HB2 -0.07 -0.04 -0.10 -0.04 1.64 1.39 1yy2A16 LEU 7 HB3 -0.02 0.01 0.01 -0.04 1.64 1.60 1yy2A16 LEU 7 HG 0.06 -0.21 -0.63 -0.04 1.64 0.82 1yy2A16 LEU 7 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.86 1yy2A16 LEU 7 HD23 0.07 0.03 0.08 -0.04 0.89 1.03 1yy2A16 ARG 8 H -0.15 0.15 0.18 -0.55 8.46 8.10 1yy2A16 ARG 8 HA -0.07 0.15 0.51 -0.75 4.34 4.17 1yy2A16 ARG 8 HB2 -0.06 0.05 0.02 -0.04 1.90 1.87 1yy2A16 ARG 8 HB3 -0.06 0.18 -0.09 -0.04 1.80 1.79 1yy2A16 ARG 8 HG2 -0.29 -0.17 0.02 -0.04 1.67 1.20 1yy2A16 ARG 8 HG3 -0.18 0.02 -0.14 -0.04 1.67 1.33 1yy2A16 ARG 8 HD2 -0.06 0.05 -0.24 -0.04 3.22 2.93 1yy2A16 ARG 8 HD3 -0.10 -0.05 -0.07 -0.04 3.22 2.95 1yy2A16 PRO 9 HA -0.08 0.15 0.33 -0.51 4.44 4.33 1yy2A16 PRO 9 HB2 -0.02 0.05 0.08 -0.04 2.28 2.35 1yy2A16 PRO 9 HB3 -0.03 0.04 0.05 -0.04 2.02 2.04 1yy2A16 PRO 9 HG2 -0.01 0.04 0.07 -0.04 2.03 2.08 1yy2A16 PRO 9 HG3 -0.02 0.06 0.06 -0.04 2.03 2.09 1yy2A16 PRO 9 HD2 -0.04 0.13 0.18 -0.04 3.68 3.91 1yy2A16 PRO 9 HD3 -0.04 0.15 0.12 -0.04 3.65 3.83