============================================================================= 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 -2.280 -0.379 -6.141 -99.200 -91.000 TRP 2 1.040 1.853 4.611 -0.225 -99.200 -91.000 TRP6 2 1.020 4.244 4.649 -0.400 -99.200 -91.000 TYR 4 0.840 -2.061 3.615 4.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yy1A10 HIS 2 H 0.19 0.12 -0.15 -0.55 8.41 8.03 1yy1A10 HIS 2 HA 0.05 -0.11 0.23 -0.75 4.63 4.05 1yy1A10 HIS 2 HB2 0.03 -0.00 0.06 -0.04 3.26 3.31 1yy1A10 HIS 2 HB3 0.05 0.00 0.11 -0.04 3.20 3.32 1yy1A10 HIS 2 HD2 0.03 0.00 -0.00 -0.04 6.97 6.96 1yy1A10 HIS 2 HE1 0.02 0.11 -0.23 -0.04 7.75 7.61 1yy1A10 TRP 3 H 0.27 0.25 0.19 -0.55 7.97 8.14 1yy1A10 TRP 3 HA -0.02 0.17 0.50 -0.75 4.62 4.52 1yy1A10 TRP 3 HB2 0.00 0.11 0.10 -0.04 3.23 3.39 1yy1A10 TRP 3 HB3 0.03 -0.07 -0.29 -0.04 3.23 2.86 1yy1A10 TRP 3 HD1 0.19 -0.07 -0.18 -0.04 7.22 7.13 1yy1A10 TRP 3 HE1 0.19 -0.04 -0.13 -0.04 10.20 10.18 1yy1A10 TRP 3 HE3 0.01 -0.02 0.09 -0.04 7.59 7.63 1yy1A10 TRP 3 HZ2 0.02 -0.04 0.01 -0.04 7.44 7.39 1yy1A10 TRP 3 HZ3 0.01 -0.01 0.05 -0.04 7.13 7.13 1yy1A10 TRP 3 HH2 0.01 -0.03 0.03 -0.04 7.19 7.17 1yy1A10 SER 4 H -0.52 0.19 0.08 -0.55 8.46 7.67 1yy1A10 SER 4 HA -0.47 0.11 0.47 -0.75 4.49 3.85 1yy1A10 SER 4 HB2 -0.43 -0.05 0.17 -0.04 3.95 3.60 1yy1A10 SER 4 HB3 -1.45 0.00 0.25 -0.04 3.93 2.69 1yy1A10 TYR 5 H -0.31 0.38 0.03 -0.55 8.29 7.85 1yy1A10 TYR 5 HA -0.24 0.08 0.32 -0.75 4.56 3.98 1yy1A10 TYR 5 HB2 -0.04 0.03 0.08 -0.04 3.06 3.09 1yy1A10 TYR 5 HB3 -0.09 0.02 0.12 -0.04 2.98 2.98 1yy1A10 TYR 5 HD2 0.21 0.03 0.01 -0.04 7.15 7.36 1yy1A10 TYR 5 HE2 0.10 0.02 0.01 -0.04 6.85 6.94 1yy1A10 GLY 6 H -0.59 0.09 0.10 -0.55 8.43 7.49 1yy1A10 GLY 6 HA2 -0.20 0.13 0.51 -0.51 4.01 3.94 1yy1A10 GLY 6 HA3 -0.23 -0.02 0.36 -0.51 4.01 3.62 1yy1A10 LEU 7 H -0.10 0.25 -0.87 -0.55 8.37 7.10 1yy1A10 LEU 7 HA -0.06 0.12 0.36 -0.75 4.35 4.01 1yy1A10 LEU 7 HB2 -0.02 -0.08 0.16 -0.04 1.64 1.65 1yy1A10 LEU 7 HB3 -0.01 0.09 -0.10 -0.04 1.64 1.58 1yy1A10 LEU 7 HG 0.01 0.14 -0.20 -0.04 1.64 1.55 1yy1A10 LEU 7 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 1yy1A10 LEU 7 HD23 0.10 -0.04 -0.12 -0.04 0.89 0.79 1yy1A10 ARG 8 H -0.04 0.09 0.07 -0.55 8.46 8.02 1yy1A10 ARG 8 HA -0.09 0.10 0.30 -0.75 4.34 3.90 1yy1A10 ARG 8 HB2 -0.03 0.10 -0.04 -0.04 1.90 1.89 1yy1A10 ARG 8 HB3 -0.04 -0.01 0.07 -0.04 1.80 1.79 1yy1A10 ARG 8 HG2 -0.02 -0.01 -0.00 -0.04 1.67 1.60 1yy1A10 ARG 8 HG3 -0.02 -0.09 -0.13 -0.04 1.67 1.39 1yy1A10 ARG 8 HD2 -0.01 0.11 -0.28 -0.04 3.22 3.00 1yy1A10 ARG 8 HD3 -0.01 -0.01 -0.08 -0.04 3.22 3.07 1yy1A10 PRO 9 HA -0.08 0.12 0.15 -0.51 4.44 4.12 1yy1A10 PRO 9 HB2 0.02 0.05 -0.01 -0.04 2.28 2.30 1yy1A10 PRO 9 HB3 -0.10 -0.04 0.03 -0.04 2.02 1.87 1yy1A10 PRO 9 HG2 -0.01 0.04 0.12 -0.04 2.03 2.15 1yy1A10 PRO 9 HG3 -0.05 0.05 0.09 -0.04 2.03 2.08 1yy1A10 PRO 9 HD2 -0.05 0.08 0.17 -0.04 3.68 3.84 1yy1A10 PRO 9 HD3 -0.13 0.16 0.18 -0.04 3.65 3.82 1yy1A10 GLY 10 H 0.05 0.36 0.17 -0.55 8.43 8.47 1yy1A10 GLY 10 HA2 0.01 0.05 0.04 -0.51 4.01 3.60 1yy1A10 GLY 10 HA3 0.00 0.12 0.27 -0.51 4.01 3.89