============================================================================= 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 -2.180 -0.219 -6.516 -99.200 -91.000 TRP 2 1.040 1.825 4.638 -0.169 -99.200 -91.000 TRP6 2 1.020 4.216 4.745 -0.306 -99.200 -91.000 TYR 4 0.840 -2.169 3.509 4.504 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yy1A4 HIS 2 H 0.19 0.13 -0.16 -0.55 8.41 8.03 1yy1A4 HIS 2 HA 0.06 -0.11 0.22 -0.75 4.63 4.05 1yy1A4 HIS 2 HB2 0.03 -0.01 0.06 -0.04 3.26 3.30 1yy1A4 HIS 2 HB3 0.05 0.00 0.11 -0.04 3.20 3.32 1yy1A4 HIS 2 HD2 0.04 -0.08 -0.29 -0.04 6.97 6.59 1yy1A4 HIS 2 HE1 0.03 0.01 -0.04 -0.04 7.75 7.70 1yy1A4 TRP 3 H 0.27 0.27 0.19 -0.55 7.97 8.15 1yy1A4 TRP 3 HA -0.06 0.17 0.49 -0.75 4.62 4.47 1yy1A4 TRP 3 HB2 -0.01 0.11 0.10 -0.04 3.23 3.38 1yy1A4 TRP 3 HB3 0.03 -0.08 -0.30 -0.04 3.23 2.84 1yy1A4 TRP 3 HD1 0.20 -0.07 -0.19 -0.04 7.22 7.12 1yy1A4 TRP 3 HE1 0.17 -0.04 -0.13 -0.04 10.20 10.16 1yy1A4 TRP 3 HE3 -0.00 -0.03 0.09 -0.04 7.59 7.61 1yy1A4 TRP 3 HZ2 0.01 -0.04 0.01 -0.04 7.44 7.38 1yy1A4 TRP 3 HZ3 0.00 -0.02 0.05 -0.04 7.13 7.12 1yy1A4 TRP 3 HH2 0.01 -0.03 0.03 -0.04 7.19 7.16 1yy1A4 SER 4 H -0.41 0.19 0.09 -0.55 8.46 7.78 1yy1A4 SER 4 HA -0.46 0.11 0.45 -0.75 4.49 3.84 1yy1A4 SER 4 HB2 -0.41 -0.04 0.17 -0.04 3.95 3.63 1yy1A4 SER 4 HB3 -1.48 -0.02 0.24 -0.04 3.93 2.63 1yy1A4 TYR 5 H -0.29 0.39 0.06 -0.55 8.29 7.90 1yy1A4 TYR 5 HA -0.23 0.08 0.33 -0.75 4.56 3.99 1yy1A4 TYR 5 HB2 -0.03 0.04 0.09 -0.04 3.06 3.12 1yy1A4 TYR 5 HB3 -0.08 0.02 0.12 -0.04 2.98 3.00 1yy1A4 TYR 5 HD2 0.21 0.03 0.01 -0.04 7.15 7.36 1yy1A4 TYR 5 HE2 0.10 0.02 0.01 -0.04 6.85 6.94 1yy1A4 GLY 6 H -0.57 0.10 0.09 -0.55 8.43 7.50 1yy1A4 GLY 6 HA2 -0.21 0.13 0.50 -0.51 4.01 3.92 1yy1A4 GLY 6 HA3 -0.23 -0.02 0.37 -0.51 4.01 3.62 1yy1A4 LEU 7 H -0.11 0.31 -0.90 -0.55 8.37 7.12 1yy1A4 LEU 7 HA -0.07 0.11 0.29 -0.75 4.35 3.92 1yy1A4 LEU 7 HB2 -0.02 -0.09 0.16 -0.04 1.64 1.65 1yy1A4 LEU 7 HB3 -0.01 0.12 -0.07 -0.04 1.64 1.65 1yy1A4 LEU 7 HG 0.01 0.15 -0.20 -0.04 1.64 1.55 1yy1A4 LEU 7 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 1yy1A4 LEU 7 HD23 0.10 -0.05 -0.15 -0.04 0.89 0.75 1yy1A4 ARG 8 H -0.04 0.10 0.07 -0.55 8.46 8.03 1yy1A4 ARG 8 HA -0.08 0.09 0.30 -0.75 4.34 3.90 1yy1A4 ARG 8 HB2 -0.02 0.09 -0.07 -0.04 1.90 1.86 1yy1A4 ARG 8 HB3 -0.03 -0.00 0.07 -0.04 1.80 1.79 1yy1A4 ARG 8 HG2 -0.02 0.01 -0.01 -0.04 1.67 1.61 1yy1A4 ARG 8 HG3 -0.02 -0.10 -0.06 -0.04 1.67 1.45 1yy1A4 ARG 8 HD2 0.00 0.08 -0.53 -0.04 3.22 2.73 1yy1A4 ARG 8 HD3 -0.01 0.00 -0.12 -0.04 3.22 3.06 1yy1A4 PRO 9 HA -0.07 0.13 0.11 -0.51 4.44 4.09 1yy1A4 PRO 9 HB2 0.01 0.05 -0.01 -0.04 2.28 2.29 1yy1A4 PRO 9 HB3 -0.10 -0.04 0.04 -0.04 2.02 1.88 1yy1A4 PRO 9 HG2 -0.00 0.05 0.12 -0.04 2.03 2.16 1yy1A4 PRO 9 HG3 -0.04 0.05 0.09 -0.04 2.03 2.08 1yy1A4 PRO 9 HD2 -0.05 0.08 0.16 -0.04 3.68 3.83 1yy1A4 PRO 9 HD3 -0.12 0.16 0.18 -0.04 3.65 3.82 1yy1A4 GLY 10 H 0.06 0.40 0.20 -0.55 8.43 8.53 1yy1A4 GLY 10 HA2 0.05 0.04 0.10 -0.51 4.01 3.70 1yy1A4 GLY 10 HA3 0.02 0.11 0.20 -0.51 4.01 3.83