============================================================================= 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 -3.113 0.000 -6.214 -99.200 -91.000 TRP 2 1.040 1.977 4.574 -0.480 -99.200 -91.000 TRP6 2 1.020 4.340 4.283 -0.757 -99.200 -91.000 TYR 4 0.840 -1.855 4.207 4.501 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yy1A17 HIS 2 H 0.18 0.12 -0.16 -0.55 8.41 8.01 1yy1A17 HIS 2 HA 0.05 -0.08 0.23 -0.75 4.63 4.07 1yy1A17 HIS 2 HB2 0.03 -0.00 0.06 -0.04 3.26 3.31 1yy1A17 HIS 2 HB3 0.05 -0.00 0.11 -0.04 3.20 3.32 1yy1A17 HIS 2 HD2 0.03 -0.05 -0.16 -0.04 6.97 6.75 1yy1A17 HIS 2 HE1 0.02 0.02 -0.04 -0.04 7.75 7.71 1yy1A17 TRP 3 H 0.24 0.28 0.18 -0.55 7.97 8.12 1yy1A17 TRP 3 HA -0.07 0.15 0.48 -0.75 4.62 4.43 1yy1A17 TRP 3 HB2 -0.02 0.10 0.10 -0.04 3.23 3.37 1yy1A17 TRP 3 HB3 0.02 -0.07 -0.30 -0.04 3.23 2.84 1yy1A17 TRP 3 HD1 0.18 -0.07 -0.20 -0.04 7.22 7.09 1yy1A17 TRP 3 HE1 0.17 -0.04 -0.13 -0.04 10.20 10.16 1yy1A17 TRP 3 HE3 -0.00 -0.02 0.09 -0.04 7.59 7.61 1yy1A17 TRP 3 HZ2 0.02 -0.04 0.02 -0.04 7.44 7.40 1yy1A17 TRP 3 HZ3 0.00 -0.01 0.05 -0.04 7.13 7.13 1yy1A17 TRP 3 HH2 0.01 -0.03 0.04 -0.04 7.19 7.17 1yy1A17 SER 4 H -0.54 0.19 0.07 -0.55 8.46 7.64 1yy1A17 SER 4 HA -0.49 0.12 0.45 -0.75 4.49 3.81 1yy1A17 SER 4 HB2 -0.57 -0.06 0.19 -0.04 3.95 3.46 1yy1A17 SER 4 HB3 -1.37 0.04 0.25 -0.04 3.93 2.81 1yy1A17 TYR 5 H -0.31 0.39 0.04 -0.55 8.29 7.85 1yy1A17 TYR 5 HA -0.23 0.10 0.38 -0.75 4.56 4.05 1yy1A17 TYR 5 HB2 -0.05 0.03 0.07 -0.04 3.06 3.07 1yy1A17 TYR 5 HB3 -0.09 0.03 0.08 -0.04 2.98 2.96 1yy1A17 TYR 5 HD2 0.20 0.03 0.00 -0.04 7.15 7.33 1yy1A17 TYR 5 HE2 0.10 0.02 0.01 -0.04 6.85 6.93 1yy1A17 GLY 6 H -0.46 0.10 0.06 -0.55 8.43 7.57 1yy1A17 GLY 6 HA2 -0.19 0.15 0.54 -0.51 4.01 4.00 1yy1A17 GLY 6 HA3 -0.21 -0.02 0.40 -0.51 4.01 3.67 1yy1A17 LEU 7 H -0.15 0.64 -0.66 -0.55 8.37 7.66 1yy1A17 LEU 7 HA -0.06 0.07 0.28 -0.75 4.35 3.88 1yy1A17 LEU 7 HB2 -0.03 -0.10 0.17 -0.04 1.64 1.64 1yy1A17 LEU 7 HB3 -0.01 0.17 -0.02 -0.04 1.64 1.73 1yy1A17 LEU 7 HG -0.03 0.15 -0.23 -0.04 1.64 1.49 1yy1A17 LEU 7 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 1yy1A17 LEU 7 HD23 0.09 -0.05 -0.22 -0.04 0.89 0.66 1yy1A17 ARG 8 H -0.05 0.09 0.07 -0.55 8.46 8.02 1yy1A17 ARG 8 HA -0.09 0.13 0.44 -0.75 4.34 4.06 1yy1A17 ARG 8 HB2 -0.04 0.11 -0.05 -0.04 1.90 1.88 1yy1A17 ARG 8 HB3 -0.04 -0.01 0.06 -0.04 1.80 1.77 1yy1A17 ARG 8 HG2 -0.03 -0.02 0.01 -0.04 1.67 1.60 1yy1A17 ARG 8 HG3 -0.03 -0.09 -0.13 -0.04 1.67 1.38 1yy1A17 ARG 8 HD2 -0.01 0.10 -0.23 -0.04 3.22 3.03 1yy1A17 ARG 8 HD3 -0.01 -0.01 -0.07 -0.04 3.22 3.08 1yy1A17 PRO 9 HA -0.13 0.03 0.43 -0.51 4.44 4.26 1yy1A17 PRO 9 HB2 -0.02 0.04 0.04 -0.04 2.28 2.30 1yy1A17 PRO 9 HB3 -0.13 -0.03 0.10 -0.04 2.02 1.93 1yy1A17 PRO 9 HG2 -0.03 0.04 0.13 -0.04 2.03 2.13 1yy1A17 PRO 9 HG3 -0.08 0.05 0.12 -0.04 2.03 2.08 1yy1A17 PRO 9 HD2 -0.06 0.09 0.18 -0.04 3.68 3.85 1yy1A17 PRO 9 HD3 -0.12 0.18 0.22 -0.04 3.65 3.89 1yy1A17 GLY 10 H 0.03 0.28 0.02 -0.55 8.43 8.20 1yy1A17 GLY 10 HA2 0.23 0.05 -0.05 -0.51 4.01 3.73 1yy1A17 GLY 10 HA3 0.05 0.15 0.41 -0.51 4.01 4.11