============================================================================= 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 -2.289 0.037 -6.741 -99.200 -91.000 TRP 2 1.040 1.957 4.784 -0.460 -99.200 -91.000 TRP6 2 1.020 4.336 4.904 -0.700 -99.200 -91.000 TYR 4 0.840 -1.854 3.802 4.325 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yy1A19 HIS 2 H 0.17 0.12 -0.15 -0.55 8.41 8.00 1yy1A19 HIS 2 HA 0.05 -0.07 0.24 -0.75 4.63 4.10 1yy1A19 HIS 2 HB2 0.02 -0.03 0.09 -0.04 3.26 3.30 1yy1A19 HIS 2 HB3 0.05 -0.03 0.13 -0.04 3.20 3.31 1yy1A19 HIS 2 HD2 0.04 0.22 0.08 -0.04 6.97 7.26 1yy1A19 HIS 2 HE1 0.03 -0.02 -0.00 -0.04 7.75 7.71 1yy1A19 TRP 3 H 0.21 0.31 0.22 -0.55 7.97 8.16 1yy1A19 TRP 3 HA -0.08 0.13 0.48 -0.75 4.62 4.39 1yy1A19 TRP 3 HB2 -0.04 0.07 0.16 -0.04 3.23 3.38 1yy1A19 TRP 3 HB3 -0.01 -0.08 -0.27 -0.04 3.23 2.83 1yy1A19 TRP 3 HD1 0.16 -0.06 -0.20 -0.04 7.22 7.07 1yy1A19 TRP 3 HE1 0.20 -0.04 -0.16 -0.04 10.20 10.16 1yy1A19 TRP 3 HE3 -0.01 -0.02 0.10 -0.04 7.59 7.63 1yy1A19 TRP 3 HZ2 0.02 -0.04 0.00 -0.04 7.44 7.39 1yy1A19 TRP 3 HZ3 0.00 -0.02 0.05 -0.04 7.13 7.12 1yy1A19 TRP 3 HH2 0.01 -0.03 0.03 -0.04 7.19 7.16 1yy1A19 SER 4 H -0.53 0.15 0.13 -0.55 8.46 7.66 1yy1A19 SER 4 HA -0.51 0.08 0.54 -0.75 4.49 3.84 1yy1A19 SER 4 HB2 -0.48 -0.04 0.18 -0.04 3.95 3.56 1yy1A19 SER 4 HB3 -1.69 -0.01 0.25 -0.04 3.93 2.44 1yy1A19 TYR 5 H -0.32 0.47 0.21 -0.55 8.29 8.10 1yy1A19 TYR 5 HA -0.21 0.09 0.32 -0.75 4.56 4.01 1yy1A19 TYR 5 HB2 -0.04 0.10 0.07 -0.04 3.06 3.15 1yy1A19 TYR 5 HB3 -0.08 0.00 0.08 -0.04 2.98 2.94 1yy1A19 TYR 5 HD2 0.22 0.03 -0.01 -0.04 7.15 7.35 1yy1A19 TYR 5 HE2 0.10 0.02 -0.00 -0.04 6.85 6.93 1yy1A19 GLY 6 H -0.63 0.10 0.09 -0.55 8.43 7.46 1yy1A19 GLY 6 HA2 -0.20 0.13 0.48 -0.51 4.01 3.91 1yy1A19 GLY 6 HA3 -0.24 -0.02 0.35 -0.51 4.01 3.59 1yy1A19 LEU 7 H -0.06 0.20 -0.79 -0.55 8.37 7.16 1yy1A19 LEU 7 HA -0.05 0.12 0.33 -0.75 4.35 3.99 1yy1A19 LEU 7 HB2 -0.01 -0.09 0.17 -0.04 1.64 1.67 1yy1A19 LEU 7 HB3 -0.00 0.13 -0.13 -0.04 1.64 1.60 1yy1A19 LEU 7 HG 0.04 0.16 -0.19 -0.04 1.64 1.61 1yy1A19 LEU 7 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 1yy1A19 LEU 7 HD23 0.13 -0.04 -0.14 -0.04 0.89 0.80 1yy1A19 ARG 8 H -0.02 0.10 0.09 -0.55 8.46 8.07 1yy1A19 ARG 8 HA -0.05 0.09 0.33 -0.75 4.34 3.96 1yy1A19 ARG 8 HB2 -0.01 -0.03 0.01 -0.04 1.90 1.83 1yy1A19 ARG 8 HB3 -0.02 0.03 0.13 -0.04 1.80 1.90 1yy1A19 ARG 8 HG2 -0.00 0.04 0.04 -0.04 1.67 1.70 1yy1A19 ARG 8 HG3 0.00 -0.08 0.05 -0.04 1.67 1.60 1yy1A19 ARG 8 HD2 0.00 0.04 -0.04 -0.04 3.22 3.19 1yy1A19 ARG 8 HD3 0.01 -0.16 -0.18 -0.04 3.22 2.84 1yy1A19 PRO 9 HA -0.14 0.21 0.03 -0.51 4.44 4.03 1yy1A19 PRO 9 HB2 -0.03 0.02 -0.09 -0.04 2.28 2.15 1yy1A19 PRO 9 HB3 -0.19 -0.00 0.06 -0.04 2.02 1.85 1yy1A19 PRO 9 HG2 -0.01 0.03 -0.00 -0.04 2.03 2.00 1yy1A19 PRO 9 HG3 -0.07 0.06 0.05 -0.04 2.03 2.03 1yy1A19 PRO 9 HD2 -0.04 0.06 0.18 -0.04 3.68 3.84 1yy1A19 PRO 9 HD3 -0.09 0.19 0.16 -0.04 3.65 3.86 1yy1A19 GLY 10 H 0.02 0.06 -0.56 -0.55 8.43 7.40 1yy1A19 GLY 10 HA2 0.18 0.16 0.35 -0.51 4.01 4.19 1yy1A19 GLY 10 HA3 0.03 0.02 0.09 -0.51 4.01 3.63