============================================================================= 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 -4.576 -0.188 3.831 -99.200 -91.000 TRP 2 1.040 0.186 -3.891 2.445 -99.200 -91.000 TRP6 2 1.020 1.948 -4.736 1.055 -99.200 -91.000 TYR 4 0.840 6.862 3.269 1.774 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yy2A8 HIS 2 H -0.32 0.07 0.02 -0.55 8.41 7.64 1yy2A8 HIS 2 HA 0.12 -0.05 0.21 -0.75 4.63 4.16 1yy2A8 HIS 2 HB2 0.33 -0.02 0.03 -0.04 3.26 3.56 1yy2A8 HIS 2 HB3 0.13 -0.01 0.07 -0.04 3.20 3.34 1yy2A8 HIS 2 HD2 0.11 -0.01 0.04 -0.04 6.97 7.06 1yy2A8 HIS 2 HE1 0.01 -0.02 0.04 -0.04 7.75 7.74 1yy2A8 TRP 3 H -0.10 0.35 0.18 -0.55 7.97 7.85 1yy2A8 TRP 3 HA -0.09 0.10 0.34 -0.75 4.62 4.23 1yy2A8 TRP 3 HB2 0.04 -0.06 0.18 -0.04 3.23 3.34 1yy2A8 TRP 3 HB3 0.03 0.24 -0.08 -0.04 3.23 3.38 1yy2A8 TRP 3 HD1 0.19 -0.09 -0.20 -0.04 7.22 7.08 1yy2A8 TRP 3 HE1 0.08 0.03 -0.08 -0.04 10.20 10.18 1yy2A8 TRP 3 HE3 0.07 0.01 0.04 -0.04 7.59 7.67 1yy2A8 TRP 3 HZ2 0.04 0.04 -0.05 -0.04 7.44 7.43 1yy2A8 TRP 3 HZ3 0.04 0.02 0.00 -0.04 7.13 7.15 1yy2A8 TRP 3 HH2 0.03 0.03 -0.02 -0.04 7.19 7.18 1yy2A8 SER 4 H -0.34 0.10 0.09 -0.55 8.46 7.77 1yy2A8 SER 4 HA -0.92 -0.04 0.46 -0.75 4.49 3.23 1yy2A8 SER 4 HB2 -0.30 0.11 0.51 -0.04 3.95 4.23 1yy2A8 SER 4 HB3 -0.40 0.13 0.23 -0.04 3.93 3.84 1yy2A8 TYR 5 H -0.09 0.12 0.09 -0.55 8.29 7.86 1yy2A8 TYR 5 HA -0.09 0.21 0.37 -0.75 4.56 4.29 1yy2A8 TYR 5 HB2 -0.07 -0.03 0.06 -0.04 3.06 2.98 1yy2A8 TYR 5 HB3 -0.06 0.05 -0.04 -0.04 2.98 2.88 1yy2A8 TYR 5 HD2 0.00 -0.02 0.01 -0.04 7.15 7.10 1yy2A8 TYR 5 HE2 0.01 0.01 -0.00 -0.04 6.85 6.83 1yy2A8 LEU 7 H -0.06 0.04 0.06 -0.55 8.37 7.86 1yy2A8 LEU 7 HA -0.03 0.01 0.34 -0.75 4.35 3.91 1yy2A8 LEU 7 HB2 -0.06 -0.04 -0.12 -0.04 1.64 1.37 1yy2A8 LEU 7 HB3 -0.03 0.01 0.02 -0.04 1.64 1.60 1yy2A8 LEU 7 HG 0.04 -0.21 -0.69 -0.04 1.64 0.74 1yy2A8 LEU 7 HD13 -0.05 -0.00 -0.06 -0.04 0.93 0.78 1yy2A8 LEU 7 HD23 0.03 0.03 0.08 -0.04 0.89 0.98 1yy2A8 ARG 8 H -0.15 0.17 0.18 -0.55 8.46 8.10 1yy2A8 ARG 8 HA -0.06 0.17 0.57 -0.75 4.34 4.25 1yy2A8 ARG 8 HB2 -0.05 0.06 0.02 -0.04 1.90 1.89 1yy2A8 ARG 8 HB3 -0.05 0.15 -0.16 -0.04 1.80 1.70 1yy2A8 ARG 8 HG2 -0.34 -0.18 0.06 -0.04 1.67 1.17 1yy2A8 ARG 8 HG3 -0.27 0.02 -0.12 -0.04 1.67 1.26 1yy2A8 ARG 8 HD2 -0.05 0.05 -0.17 -0.04 3.22 3.01 1yy2A8 ARG 8 HD3 -0.15 -0.07 -0.04 -0.04 3.22 2.91 1yy2A8 PRO 9 HA -0.08 0.15 0.34 -0.51 4.44 4.34 1yy2A8 PRO 9 HB2 -0.01 0.05 0.07 -0.04 2.28 2.35 1yy2A8 PRO 9 HB3 -0.03 0.04 0.05 -0.04 2.02 2.04 1yy2A8 PRO 9 HG2 -0.01 0.04 0.07 -0.04 2.03 2.09 1yy2A8 PRO 9 HG3 -0.01 0.06 0.06 -0.04 2.03 2.09 1yy2A8 PRO 9 HD2 -0.03 0.12 0.18 -0.04 3.68 3.91 1yy2A8 PRO 9 HD3 -0.04 0.15 0.12 -0.04 3.65 3.84