============================================================================= 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 -4.455 -0.412 3.795 -99.200 -91.000 TRP 2 1.040 0.611 -3.759 2.506 -99.200 -91.000 TRP6 2 1.020 2.467 -4.527 1.196 -99.200 -91.000 TYR 4 0.840 7.190 3.239 1.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yy2A10 HIS 2 H -0.28 0.08 -0.02 -0.55 8.41 7.65 1yy2A10 HIS 2 HA 0.11 -0.05 0.21 -0.75 4.63 4.15 1yy2A10 HIS 2 HB2 0.34 -0.02 0.02 -0.04 3.26 3.57 1yy2A10 HIS 2 HB3 0.13 -0.01 0.06 -0.04 3.20 3.34 1yy2A10 HIS 2 HD2 0.11 -0.01 0.02 -0.04 6.97 7.04 1yy2A10 HIS 2 HE1 0.01 -0.01 0.04 -0.04 7.75 7.74 1yy2A10 TRP 3 H -0.01 0.34 0.16 -0.55 7.97 7.91 1yy2A10 TRP 3 HA -0.09 0.11 0.38 -0.75 4.62 4.25 1yy2A10 TRP 3 HB2 0.03 -0.06 0.18 -0.04 3.23 3.33 1yy2A10 TRP 3 HB3 0.03 0.23 -0.13 -0.04 3.23 3.32 1yy2A10 TRP 3 HD1 0.19 -0.09 -0.19 -0.04 7.22 7.09 1yy2A10 TRP 3 HE1 0.07 0.03 -0.08 -0.04 10.20 10.18 1yy2A10 TRP 3 HE3 0.07 0.02 0.05 -0.04 7.59 7.69 1yy2A10 TRP 3 HZ2 0.04 0.03 -0.04 -0.04 7.44 7.43 1yy2A10 TRP 3 HZ3 0.06 0.02 0.01 -0.04 7.13 7.17 1yy2A10 TRP 3 HH2 0.04 0.03 -0.02 -0.04 7.19 7.19 1yy2A10 SER 4 H -0.36 0.10 0.09 -0.55 8.46 7.73 1yy2A10 SER 4 HA -1.05 -0.05 0.44 -0.75 4.49 3.07 1yy2A10 SER 4 HB2 -0.30 0.17 0.55 -0.04 3.95 4.33 1yy2A10 SER 4 HB3 -0.40 0.12 0.22 -0.04 3.93 3.83 1yy2A10 TYR 5 H -0.14 0.12 0.09 -0.55 8.29 7.80 1yy2A10 TYR 5 HA -0.10 0.19 0.30 -0.75 4.56 4.20 1yy2A10 TYR 5 HB2 -0.09 -0.03 0.06 -0.04 3.06 2.96 1yy2A10 TYR 5 HB3 -0.07 0.05 -0.05 -0.04 2.98 2.87 1yy2A10 TYR 5 HD2 0.01 -0.02 0.03 -0.04 7.15 7.12 1yy2A10 TYR 5 HE2 0.02 0.01 0.00 -0.04 6.85 6.84 1yy2A10 LEU 7 H -0.07 0.05 0.06 -0.55 8.37 7.86 1yy2A10 LEU 7 HA -0.03 0.01 0.33 -0.75 4.35 3.90 1yy2A10 LEU 7 HB2 -0.08 -0.04 -0.12 -0.04 1.64 1.36 1yy2A10 LEU 7 HB3 -0.04 0.01 0.03 -0.04 1.64 1.60 1yy2A10 LEU 7 HG 0.01 -0.21 -0.59 -0.04 1.64 0.82 1yy2A10 LEU 7 HD13 -0.07 0.00 -0.05 -0.04 0.93 0.76 1yy2A10 LEU 7 HD23 -0.01 0.03 0.07 -0.04 0.89 0.94 1yy2A10 ARG 8 H -0.15 0.17 0.17 -0.55 8.46 8.09 1yy2A10 ARG 8 HA -0.06 0.16 0.52 -0.75 4.34 4.20 1yy2A10 ARG 8 HB2 -0.05 0.05 0.02 -0.04 1.90 1.89 1yy2A10 ARG 8 HB3 -0.05 0.16 -0.14 -0.04 1.80 1.73 1yy2A10 ARG 8 HG2 -0.34 -0.18 0.04 -0.04 1.67 1.15 1yy2A10 ARG 8 HG3 -0.23 0.01 -0.14 -0.04 1.67 1.27 1yy2A10 ARG 8 HD2 -0.06 0.05 -0.18 -0.04 3.22 2.99 1yy2A10 ARG 8 HD3 -0.19 -0.07 -0.05 -0.04 3.22 2.87 1yy2A10 PRO 9 HA -0.06 0.15 0.29 -0.51 4.44 4.31 1yy2A10 PRO 9 HB2 -0.01 0.05 0.07 -0.04 2.28 2.35 1yy2A10 PRO 9 HB3 -0.02 0.04 0.04 -0.04 2.02 2.03 1yy2A10 PRO 9 HG2 -0.00 0.04 0.07 -0.04 2.03 2.09 1yy2A10 PRO 9 HG3 -0.01 0.06 0.06 -0.04 2.03 2.09 1yy2A10 PRO 9 HD2 -0.03 0.13 0.17 -0.04 3.68 3.91 1yy2A10 PRO 9 HD3 -0.03 0.15 0.12 -0.04 3.65 3.84