============================================================================= 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 -1.868 -0.348 -6.640 -99.200 -91.000 TRP 2 1.040 1.663 4.722 -0.099 -99.200 -91.000 TRP6 2 1.020 4.045 4.964 -0.149 -99.200 -91.000 TYR 4 0.840 -2.333 3.155 4.457 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yy1A9 HIS 2 H 0.19 0.12 -0.16 -0.55 8.41 8.03 1yy1A9 HIS 2 HA 0.05 -0.15 0.22 -0.75 4.63 4.00 1yy1A9 HIS 2 HB2 0.03 -0.00 0.06 -0.04 3.26 3.30 1yy1A9 HIS 2 HB3 0.05 0.00 0.11 -0.04 3.20 3.32 1yy1A9 HIS 2 HD2 0.04 -0.08 -0.43 -0.04 6.97 6.45 1yy1A9 HIS 2 HE1 0.02 0.00 -0.04 -0.04 7.75 7.69 1yy1A9 TRP 3 H 0.27 0.25 0.20 -0.55 7.97 8.14 1yy1A9 TRP 3 HA -0.03 0.18 0.49 -0.75 4.62 4.51 1yy1A9 TRP 3 HB2 -0.00 0.10 0.10 -0.04 3.23 3.39 1yy1A9 TRP 3 HB3 0.03 -0.07 -0.25 -0.04 3.23 2.89 1yy1A9 TRP 3 HD1 0.19 -0.07 -0.19 -0.04 7.22 7.11 1yy1A9 TRP 3 HE1 0.18 -0.04 -0.13 -0.04 10.20 10.17 1yy1A9 TRP 3 HE3 0.01 -0.03 0.09 -0.04 7.59 7.61 1yy1A9 TRP 3 HZ2 0.02 -0.04 0.01 -0.04 7.44 7.39 1yy1A9 TRP 3 HZ3 0.01 -0.02 0.05 -0.04 7.13 7.13 1yy1A9 TRP 3 HH2 0.01 -0.03 0.03 -0.04 7.19 7.16 1yy1A9 SER 4 H -0.49 0.19 0.09 -0.55 8.46 7.71 1yy1A9 SER 4 HA -0.47 0.10 0.49 -0.75 4.49 3.85 1yy1A9 SER 4 HB2 -1.53 0.01 0.25 -0.04 3.95 2.64 1yy1A9 SER 4 HB3 -0.52 0.08 0.13 -0.04 3.93 3.58 1yy1A9 TYR 5 H -0.30 0.36 0.17 -0.55 8.29 7.97 1yy1A9 TYR 5 HA -0.24 0.09 0.35 -0.75 4.56 4.00 1yy1A9 TYR 5 HB2 -0.05 0.04 0.11 -0.04 3.06 3.12 1yy1A9 TYR 5 HB3 -0.09 0.02 0.13 -0.04 2.98 3.01 1yy1A9 TYR 5 HD2 0.20 0.03 0.02 -0.04 7.15 7.36 1yy1A9 TYR 5 HE2 0.10 0.02 0.01 -0.04 6.85 6.94 1yy1A9 GLY 6 H -0.56 0.10 0.10 -0.55 8.43 7.52 1yy1A9 GLY 6 HA2 -0.21 0.13 0.48 -0.51 4.01 3.89 1yy1A9 GLY 6 HA3 -0.23 -0.02 0.36 -0.51 4.01 3.61 1yy1A9 LEU 7 H -0.09 0.21 -0.85 -0.55 8.37 7.09 1yy1A9 LEU 7 HA -0.07 0.11 0.31 -0.75 4.35 3.95 1yy1A9 LEU 7 HB2 -0.02 -0.09 0.16 -0.04 1.64 1.65 1yy1A9 LEU 7 HB3 -0.01 0.13 -0.10 -0.04 1.64 1.62 1yy1A9 LEU 7 HG 0.01 0.16 -0.19 -0.04 1.64 1.58 1yy1A9 LEU 7 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 1yy1A9 LEU 7 HD23 0.09 -0.04 -0.15 -0.04 0.89 0.75 1yy1A9 ARG 8 H -0.04 0.09 0.07 -0.55 8.46 8.03 1yy1A9 ARG 8 HA -0.07 0.08 0.30 -0.75 4.34 3.90 1yy1A9 ARG 8 HB2 -0.02 0.09 -0.04 -0.04 1.90 1.89 1yy1A9 ARG 8 HB3 -0.03 -0.01 0.08 -0.04 1.80 1.81 1yy1A9 ARG 8 HG2 -0.01 0.01 -0.03 -0.04 1.67 1.60 1yy1A9 ARG 8 HG3 -0.02 -0.11 -0.05 -0.04 1.67 1.45 1yy1A9 ARG 8 HD2 -0.01 0.12 -0.70 -0.04 3.22 2.60 1yy1A9 ARG 8 HD3 -0.01 0.01 -0.15 -0.04 3.22 3.02 1yy1A9 PRO 9 HA -0.07 0.14 0.12 -0.51 4.44 4.11 1yy1A9 PRO 9 HB2 0.06 0.05 -0.06 -0.04 2.28 2.28 1yy1A9 PRO 9 HB3 -0.08 -0.04 -0.03 -0.04 2.02 1.82 1yy1A9 PRO 9 HG2 0.02 0.05 0.11 -0.04 2.03 2.16 1yy1A9 PRO 9 HG3 -0.03 0.04 0.07 -0.04 2.03 2.08 1yy1A9 PRO 9 HD2 -0.03 0.08 0.16 -0.04 3.68 3.84 1yy1A9 PRO 9 HD3 -0.09 0.15 0.17 -0.04 3.65 3.83 1yy1A9 GLY 10 H 0.05 0.32 0.25 -0.55 8.43 8.52 1yy1A9 GLY 10 HA2 -0.03 0.04 0.14 -0.51 4.01 3.65 1yy1A9 GLY 10 HA3 -0.02 0.11 0.20 -0.51 4.01 3.79