============================================================================= 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 -2.366 -0.286 -6.422 -99.200 -91.000 TRP 2 1.040 1.667 4.676 -0.298 -99.200 -91.000 TRP6 2 1.020 4.054 4.758 -0.504 -99.200 -91.000 TYR 4 0.840 -2.174 3.615 4.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yy1A11 HIS 2 H 0.19 0.12 -0.14 -0.55 8.41 8.03 1yy1A11 HIS 2 HA 0.06 -0.11 0.23 -0.75 4.63 4.06 1yy1A11 HIS 2 HB2 0.03 -0.00 0.06 -0.04 3.26 3.31 1yy1A11 HIS 2 HB3 0.06 0.00 0.11 -0.04 3.20 3.32 1yy1A11 HIS 2 HD2 0.04 -0.11 -0.19 -0.04 6.97 6.65 1yy1A11 HIS 2 HE1 0.03 0.01 -0.05 -0.04 7.75 7.70 1yy1A11 TRP 3 H 0.24 0.27 0.19 -0.55 7.97 8.13 1yy1A11 TRP 3 HA -0.10 0.16 0.46 -0.75 4.62 4.38 1yy1A11 TRP 3 HB2 -0.03 0.10 0.11 -0.04 3.23 3.37 1yy1A11 TRP 3 HB3 0.02 -0.07 -0.31 -0.04 3.23 2.82 1yy1A11 TRP 3 HD1 0.21 -0.07 -0.20 -0.04 7.22 7.12 1yy1A11 TRP 3 HE1 0.14 -0.04 -0.13 -0.04 10.20 10.13 1yy1A11 TRP 3 HE3 -0.01 -0.02 0.09 -0.04 7.59 7.60 1yy1A11 TRP 3 HZ2 -0.00 -0.04 0.02 -0.04 7.44 7.38 1yy1A11 TRP 3 HZ3 -0.00 -0.01 0.05 -0.04 7.13 7.12 1yy1A11 TRP 3 HH2 -0.00 -0.03 0.04 -0.04 7.19 7.16 1yy1A11 SER 4 H -0.54 0.19 0.09 -0.55 8.46 7.65 1yy1A11 SER 4 HA -0.50 0.11 0.45 -0.75 4.49 3.80 1yy1A11 SER 4 HB2 -1.41 0.04 0.25 -0.04 3.95 2.79 1yy1A11 SER 4 HB3 -0.50 0.06 0.13 -0.04 3.93 3.58 1yy1A11 TYR 5 H -0.31 0.39 0.08 -0.55 8.29 7.90 1yy1A11 TYR 5 HA -0.23 0.09 0.36 -0.75 4.56 4.04 1yy1A11 TYR 5 HB2 -0.05 0.05 0.09 -0.04 3.06 3.10 1yy1A11 TYR 5 HB3 -0.09 0.01 0.10 -0.04 2.98 2.97 1yy1A11 TYR 5 HD2 0.20 0.02 0.01 -0.04 7.15 7.34 1yy1A11 TYR 5 HE2 0.10 0.02 0.01 -0.04 6.85 6.94 1yy1A11 GLY 6 H -0.53 0.09 0.09 -0.55 8.43 7.54 1yy1A11 GLY 6 HA2 -0.19 0.14 0.51 -0.51 4.01 3.95 1yy1A11 GLY 6 HA3 -0.19 -0.02 0.37 -0.51 4.01 3.66 1yy1A11 LEU 7 H -0.10 0.33 -0.90 -0.55 8.37 7.15 1yy1A11 LEU 7 HA -0.06 0.11 0.35 -0.75 4.35 4.00 1yy1A11 LEU 7 HB2 -0.02 -0.09 0.16 -0.04 1.64 1.65 1yy1A11 LEU 7 HB3 0.00 0.11 -0.10 -0.04 1.64 1.61 1yy1A11 LEU 7 HG 0.01 0.14 -0.19 -0.04 1.64 1.56 1yy1A11 LEU 7 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.88 1yy1A11 LEU 7 HD23 0.12 -0.05 -0.14 -0.04 0.89 0.78 1yy1A11 ARG 8 H -0.04 0.09 0.07 -0.55 8.46 8.03 1yy1A11 ARG 8 HA -0.09 0.11 0.31 -0.75 4.34 3.92 1yy1A11 ARG 8 HB2 -0.03 0.10 -0.07 -0.04 1.90 1.86 1yy1A11 ARG 8 HB3 -0.03 -0.00 0.07 -0.04 1.80 1.79 1yy1A11 ARG 8 HG2 -0.02 -0.02 0.02 -0.04 1.67 1.61 1yy1A11 ARG 8 HG3 -0.01 -0.08 -0.14 -0.04 1.67 1.39 1yy1A11 ARG 8 HD2 -0.01 0.06 -0.15 -0.04 3.22 3.07 1yy1A11 ARG 8 HD3 -0.01 -0.01 -0.06 -0.04 3.22 3.10 1yy1A11 PRO 9 HA -0.11 0.10 0.17 -0.51 4.44 4.09 1yy1A11 PRO 9 HB2 -0.02 0.05 0.01 -0.04 2.28 2.28 1yy1A11 PRO 9 HB3 -0.14 -0.04 0.06 -0.04 2.02 1.87 1yy1A11 PRO 9 HG2 -0.02 0.04 0.13 -0.04 2.03 2.14 1yy1A11 PRO 9 HG3 -0.06 0.05 0.09 -0.04 2.03 2.07 1yy1A11 PRO 9 HD2 -0.05 0.08 0.16 -0.04 3.68 3.83 1yy1A11 PRO 9 HD3 -0.13 0.16 0.18 -0.04 3.65 3.83 1yy1A11 GLY 10 H 0.05 0.38 0.14 -0.55 8.43 8.46 1yy1A11 GLY 10 HA2 0.18 0.05 0.06 -0.51 4.01 3.79 1yy1A11 GLY 10 HA3 0.05 0.11 0.24 -0.51 4.01 3.90