============================================================================= 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 -3.171 -0.129 -6.185 -99.200 -91.000 TRP 2 1.040 1.994 4.546 -0.501 -99.200 -91.000 TRP6 2 1.020 4.358 4.269 -0.771 -99.200 -91.000 TYR 4 0.840 -1.874 4.272 4.464 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yy1A13 HIS 2 H 0.20 0.13 -0.14 -0.55 8.41 8.05 1yy1A13 HIS 2 HA 0.05 -0.08 0.23 -0.75 4.63 4.08 1yy1A13 HIS 2 HB2 0.03 0.00 0.07 -0.04 3.26 3.32 1yy1A13 HIS 2 HB3 0.05 0.00 0.12 -0.04 3.20 3.33 1yy1A13 HIS 2 HD2 0.05 -0.03 -0.22 -0.04 6.97 6.72 1yy1A13 HIS 2 HE1 0.02 0.02 -0.03 -0.04 7.75 7.72 1yy1A13 TRP 3 H 0.28 0.27 0.18 -0.55 7.97 8.16 1yy1A13 TRP 3 HA 0.00 0.15 0.49 -0.75 4.62 4.51 1yy1A13 TRP 3 HB2 0.01 0.10 0.09 -0.04 3.23 3.40 1yy1A13 TRP 3 HB3 0.04 -0.08 -0.34 -0.04 3.23 2.82 1yy1A13 TRP 3 HD1 0.20 -0.07 -0.20 -0.04 7.22 7.11 1yy1A13 TRP 3 HE1 0.17 -0.04 -0.11 -0.04 10.20 10.18 1yy1A13 TRP 3 HE3 0.01 -0.02 0.09 -0.04 7.59 7.63 1yy1A13 TRP 3 HZ2 0.02 -0.04 0.02 -0.04 7.44 7.40 1yy1A13 TRP 3 HZ3 0.01 -0.01 0.05 -0.04 7.13 7.14 1yy1A13 TRP 3 HH2 0.01 -0.03 0.04 -0.04 7.19 7.17 1yy1A13 SER 4 H -0.54 0.20 0.08 -0.55 8.46 7.65 1yy1A13 SER 4 HA -0.45 0.13 0.57 -0.75 4.49 3.98 1yy1A13 SER 4 HB2 -0.49 -0.08 0.19 -0.04 3.95 3.53 1yy1A13 SER 4 HB3 -1.28 0.02 0.25 -0.04 3.93 2.88 1yy1A13 TYR 5 H -0.28 0.38 -0.02 -0.55 8.29 7.81 1yy1A13 TYR 5 HA -0.24 0.10 0.41 -0.75 4.56 4.07 1yy1A13 TYR 5 HB2 -0.04 0.02 0.07 -0.04 3.06 3.07 1yy1A13 TYR 5 HB3 -0.09 0.03 0.08 -0.04 2.98 2.97 1yy1A13 TYR 5 HD2 0.19 0.03 0.00 -0.04 7.15 7.33 1yy1A13 TYR 5 HE2 0.10 0.02 0.00 -0.04 6.85 6.93 1yy1A13 GLY 6 H -0.44 0.10 0.05 -0.55 8.43 7.60 1yy1A13 GLY 6 HA2 -0.19 0.15 0.52 -0.51 4.01 3.98 1yy1A13 GLY 6 HA3 -0.21 -0.02 0.39 -0.51 4.01 3.67 1yy1A13 LEU 7 H -0.15 0.63 -0.72 -0.55 8.37 7.58 1yy1A13 LEU 7 HA -0.07 0.07 0.28 -0.75 4.35 3.88 1yy1A13 LEU 7 HB2 -0.03 -0.10 0.16 -0.04 1.64 1.62 1yy1A13 LEU 7 HB3 -0.02 0.16 -0.05 -0.04 1.64 1.69 1yy1A13 LEU 7 HG -0.03 0.14 -0.28 -0.04 1.64 1.43 1yy1A13 LEU 7 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1yy1A13 LEU 7 HD23 0.08 -0.06 -0.22 -0.04 0.89 0.65 1yy1A13 ARG 8 H -0.05 0.09 0.07 -0.55 8.46 8.02 1yy1A13 ARG 8 HA -0.09 0.10 0.38 -0.75 4.34 3.98 1yy1A13 ARG 8 HB2 -0.04 0.10 -0.01 -0.04 1.90 1.91 1yy1A13 ARG 8 HB3 -0.04 -0.02 0.08 -0.04 1.80 1.78 1yy1A13 ARG 8 HG2 -0.02 -0.01 -0.01 -0.04 1.67 1.59 1yy1A13 ARG 8 HG3 -0.03 -0.10 -0.05 -0.04 1.67 1.45 1yy1A13 ARG 8 HD2 -0.01 0.19 -0.46 -0.04 3.22 2.89 1yy1A13 ARG 8 HD3 -0.01 -0.01 -0.11 -0.04 3.22 3.04 1yy1A13 PRO 9 HA -0.11 0.01 0.37 -0.51 4.44 4.21 1yy1A13 PRO 9 HB2 -0.00 0.04 -0.01 -0.04 2.28 2.27 1yy1A13 PRO 9 HB3 -0.09 -0.03 0.09 -0.04 2.02 1.95 1yy1A13 PRO 9 HG2 -0.03 0.04 0.12 -0.04 2.03 2.12 1yy1A13 PRO 9 HG3 -0.07 0.05 0.11 -0.04 2.03 2.09 1yy1A13 PRO 9 HD2 -0.05 0.08 0.20 -0.04 3.68 3.87 1yy1A13 PRO 9 HD3 -0.12 0.17 0.22 -0.04 3.65 3.89 1yy1A13 GLY 10 H 0.05 0.21 0.02 -0.55 8.43 8.16 1yy1A13 GLY 10 HA2 0.26 0.03 -0.03 -0.51 4.01 3.77 1yy1A13 GLY 10 HA3 0.05 0.18 0.50 -0.51 4.01 4.23