============================================================================= 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 -2.575 -0.411 -6.333 -99.200 -91.000 TRP 2 1.040 1.694 4.707 -0.325 -99.200 -91.000 TRP6 2 1.020 4.066 4.890 -0.597 -99.200 -91.000 TYR 4 0.840 -2.114 3.857 4.428 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yy1A21 HIS 2 H 0.19 0.13 -0.13 -0.55 8.41 8.05 1yy1A21 HIS 2 HA 0.06 -0.11 0.23 -0.75 4.63 4.06 1yy1A21 HIS 2 HB2 0.03 0.00 0.06 -0.04 3.26 3.32 1yy1A21 HIS 2 HB3 0.05 0.00 0.12 -0.04 3.20 3.33 1yy1A21 HIS 2 HD2 0.05 -0.06 -0.29 -0.04 6.97 6.63 1yy1A21 HIS 2 HE1 0.02 0.02 -0.04 -0.04 7.75 7.71 1yy1A21 TRP 3 H 0.30 0.25 0.19 -0.55 7.97 8.16 1yy1A21 TRP 3 HA 0.00 0.17 0.48 -0.75 4.62 4.52 1yy1A21 TRP 3 HB2 0.01 0.10 0.10 -0.04 3.23 3.40 1yy1A21 TRP 3 HB3 0.04 -0.07 -0.31 -0.04 3.23 2.85 1yy1A21 TRP 3 HD1 0.22 -0.07 -0.18 -0.04 7.22 7.14 1yy1A21 TRP 3 HE1 0.19 -0.04 -0.11 -0.04 10.20 10.19 1yy1A21 TRP 3 HE3 0.01 -0.03 0.09 -0.04 7.59 7.62 1yy1A21 TRP 3 HZ2 0.02 -0.04 0.01 -0.04 7.44 7.40 1yy1A21 TRP 3 HZ3 0.01 -0.01 0.05 -0.04 7.13 7.13 1yy1A21 TRP 3 HH2 0.01 -0.02 0.03 -0.04 7.19 7.17 1yy1A21 SER 4 H -0.53 0.20 0.08 -0.55 8.46 7.66 1yy1A21 SER 4 HA -0.42 0.14 0.61 -0.75 4.49 4.06 1yy1A21 SER 4 HB2 -0.58 0.14 0.15 -0.04 3.95 3.62 1yy1A21 SER 4 HB3 -0.38 -0.04 0.17 -0.04 3.93 3.64 1yy1A21 TYR 5 H -0.25 0.39 -0.06 -0.55 8.29 7.81 1yy1A21 TYR 5 HA -0.19 0.10 0.42 -0.75 4.56 4.14 1yy1A21 TYR 5 HB2 0.01 0.01 0.06 -0.04 3.06 3.09 1yy1A21 TYR 5 HB3 -0.06 0.04 0.06 -0.04 2.98 2.98 1yy1A21 TYR 5 HD2 0.24 0.03 0.00 -0.04 7.15 7.38 1yy1A21 TYR 5 HE2 0.10 0.02 0.01 -0.04 6.85 6.94 1yy1A21 GLY 6 H -0.50 0.10 0.06 -0.55 8.43 7.54 1yy1A21 GLY 6 HA2 -0.18 0.15 0.49 -0.51 4.01 3.96 1yy1A21 GLY 6 HA3 -0.20 -0.01 0.38 -0.51 4.01 3.67 1yy1A21 LEU 7 H -0.11 0.52 -0.79 -0.55 8.37 7.44 1yy1A21 LEU 7 HA -0.06 0.07 0.27 -0.75 4.35 3.88 1yy1A21 LEU 7 HB2 -0.02 -0.10 0.17 -0.04 1.64 1.65 1yy1A21 LEU 7 HB3 -0.00 0.16 -0.02 -0.04 1.64 1.74 1yy1A21 LEU 7 HG 0.01 0.16 -0.23 -0.04 1.64 1.54 1yy1A21 LEU 7 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1yy1A21 LEU 7 HD23 0.12 -0.05 -0.21 -0.04 0.89 0.71 1yy1A21 ARG 8 H -0.04 0.09 0.07 -0.55 8.46 8.03 1yy1A21 ARG 8 HA -0.07 0.10 0.35 -0.75 4.34 3.97 1yy1A21 ARG 8 HB2 -0.02 0.11 -0.08 -0.04 1.90 1.87 1yy1A21 ARG 8 HB3 -0.03 -0.01 0.07 -0.04 1.80 1.79 1yy1A21 ARG 8 HG2 -0.02 -0.01 0.01 -0.04 1.67 1.61 1yy1A21 ARG 8 HG3 -0.02 -0.09 -0.07 -0.04 1.67 1.45 1yy1A21 ARG 8 HD2 -0.01 0.11 -0.31 -0.04 3.22 2.97 1yy1A21 ARG 8 HD3 -0.01 -0.01 -0.08 -0.04 3.22 3.08 1yy1A21 PRO 9 HA -0.07 0.10 0.33 -0.51 4.44 4.29 1yy1A21 PRO 9 HB2 0.02 0.04 0.00 -0.04 2.28 2.30 1yy1A21 PRO 9 HB3 -0.09 -0.03 0.05 -0.04 2.02 1.92 1yy1A21 PRO 9 HG2 -0.02 0.04 0.12 -0.04 2.03 2.13 1yy1A21 PRO 9 HG3 -0.07 0.05 0.10 -0.04 2.03 2.07 1yy1A21 PRO 9 HD2 -0.04 0.08 0.18 -0.04 3.68 3.85 1yy1A21 PRO 9 HD3 -0.10 0.17 0.20 -0.04 3.65 3.88 1yy1A21 GLY 10 H 0.07 0.33 0.09 -0.55 8.43 8.37 1yy1A21 GLY 10 HA2 0.02 0.04 0.02 -0.51 4.01 3.59 1yy1A21 GLY 10 HA3 -0.00 0.14 0.34 -0.51 4.01 3.97