============================================================================= 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 -2.774 -0.270 -6.154 -99.200 -91.000 TRP 2 1.040 2.239 4.578 -0.549 -99.200 -91.000 TRP6 2 1.020 4.600 4.420 -0.934 -99.200 -91.000 TYR 4 0.840 -1.558 4.388 4.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yy1A20 HIS 2 H 0.17 0.13 -0.15 -0.55 8.41 8.03 1yy1A20 HIS 2 HA 0.06 -0.06 0.26 -0.75 4.63 4.14 1yy1A20 HIS 2 HB2 0.03 -0.04 0.08 -0.04 3.26 3.30 1yy1A20 HIS 2 HB3 0.05 -0.04 0.14 -0.04 3.20 3.31 1yy1A20 HIS 2 HD2 0.04 0.12 0.09 -0.04 6.97 7.17 1yy1A20 HIS 2 HE1 0.03 -0.03 -0.04 -0.04 7.75 7.67 1yy1A20 TRP 3 H 0.22 0.34 0.24 -0.55 7.97 8.22 1yy1A20 TRP 3 HA -0.11 0.10 0.51 -0.75 4.62 4.36 1yy1A20 TRP 3 HB2 -0.03 0.09 0.12 -0.04 3.23 3.37 1yy1A20 TRP 3 HB3 0.01 -0.09 -0.34 -0.04 3.23 2.77 1yy1A20 TRP 3 HD1 0.17 -0.06 -0.21 -0.04 7.22 7.07 1yy1A20 TRP 3 HE1 0.19 -0.04 -0.14 -0.04 10.20 10.17 1yy1A20 TRP 3 HE3 -0.01 -0.02 0.10 -0.04 7.59 7.62 1yy1A20 TRP 3 HZ2 0.02 -0.04 0.01 -0.04 7.44 7.40 1yy1A20 TRP 3 HZ3 -0.00 -0.02 0.05 -0.04 7.13 7.12 1yy1A20 TRP 3 HH2 0.01 -0.03 0.03 -0.04 7.19 7.16 1yy1A20 SER 4 H -0.49 0.15 0.10 -0.55 8.46 7.68 1yy1A20 SER 4 HA -0.48 0.15 0.35 -0.75 4.49 3.75 1yy1A20 SER 4 HB2 -0.47 -0.08 0.18 -0.04 3.95 3.54 1yy1A20 SER 4 HB3 -1.61 -0.02 0.25 -0.04 3.93 2.51 1yy1A20 TYR 5 H -0.29 0.50 0.04 -0.55 8.29 7.98 1yy1A20 TYR 5 HA -0.20 0.09 0.36 -0.75 4.56 4.05 1yy1A20 TYR 5 HB2 0.01 0.06 0.03 -0.04 3.06 3.11 1yy1A20 TYR 5 HB3 -0.07 0.03 0.05 -0.04 2.98 2.95 1yy1A20 TYR 5 HD2 0.22 0.04 -0.01 -0.04 7.15 7.35 1yy1A20 TYR 5 HE2 0.10 0.02 0.00 -0.04 6.85 6.92 1yy1A20 GLY 6 H -0.72 0.10 0.06 -0.55 8.43 7.33 1yy1A20 GLY 6 HA2 -0.20 0.14 0.59 -0.51 4.01 4.03 1yy1A20 GLY 6 HA3 -0.24 -0.02 0.39 -0.51 4.01 3.64 1yy1A20 LEU 7 H -0.13 0.53 -0.81 -0.55 8.37 7.41 1yy1A20 LEU 7 HA -0.06 0.08 0.24 -0.75 4.35 3.86 1yy1A20 LEU 7 HB2 -0.01 -0.11 0.17 -0.04 1.64 1.65 1yy1A20 LEU 7 HB3 0.00 0.14 -0.01 -0.04 1.64 1.73 1yy1A20 LEU 7 HG 0.02 0.15 -0.24 -0.04 1.64 1.52 1yy1A20 LEU 7 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 1yy1A20 LEU 7 HD23 0.13 -0.04 -0.19 -0.04 0.89 0.74 1yy1A20 ARG 8 H -0.04 0.10 0.08 -0.55 8.46 8.06 1yy1A20 ARG 8 HA -0.09 0.12 0.36 -0.75 4.34 3.98 1yy1A20 ARG 8 HB2 -0.01 0.02 -0.08 -0.04 1.90 1.79 1yy1A20 ARG 8 HB3 -0.03 0.01 0.08 -0.04 1.80 1.82 1yy1A20 ARG 8 HG2 -0.02 0.02 0.03 -0.04 1.67 1.67 1yy1A20 ARG 8 HG3 -0.03 -0.01 0.07 -0.04 1.67 1.65 1yy1A20 ARG 8 HD2 -0.01 0.01 0.03 -0.04 3.22 3.22 1yy1A20 ARG 8 HD3 -0.01 -0.07 0.08 -0.04 3.22 3.18 1yy1A20 PRO 9 HA -0.15 0.06 -0.23 -0.51 4.44 3.60 1yy1A20 PRO 9 HB2 -0.04 0.06 -0.08 -0.04 2.28 2.18 1yy1A20 PRO 9 HB3 -0.11 -0.01 0.08 -0.04 2.02 1.94 1yy1A20 PRO 9 HG2 -0.02 0.02 0.06 -0.04 2.03 2.05 1yy1A20 PRO 9 HG3 -0.06 0.07 0.08 -0.04 2.03 2.08 1yy1A20 PRO 9 HD2 -0.06 0.08 0.22 -0.04 3.68 3.88 1yy1A20 PRO 9 HD3 -0.14 0.19 0.20 -0.04 3.65 3.86 1yy1A20 GLY 10 H 0.03 0.09 -0.40 -0.55 8.43 7.59 1yy1A20 GLY 10 HA2 0.30 0.17 0.46 -0.51 4.01 4.43 1yy1A20 GLY 10 HA3 0.09 0.02 0.09 -0.51 4.01 3.70