============================================================================= 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 -4.334 -0.046 3.990 -99.200 -91.000 TRP 2 1.040 0.108 -3.905 2.448 -99.200 -91.000 TRP6 2 1.020 1.773 -4.857 1.008 -99.200 -91.000 TYR 4 0.840 6.824 3.322 1.794 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yy2A15 HIS 2 H -0.19 0.09 -0.05 -0.55 8.41 7.71 1yy2A15 HIS 2 HA 0.11 -0.05 0.21 -0.75 4.63 4.15 1yy2A15 HIS 2 HB2 0.34 -0.02 0.02 -0.04 3.26 3.56 1yy2A15 HIS 2 HB3 0.13 -0.01 0.07 -0.04 3.20 3.34 1yy2A15 HIS 2 HD2 0.13 -0.03 0.01 -0.04 6.97 7.04 1yy2A15 HIS 2 HE1 0.01 -0.02 0.04 -0.04 7.75 7.74 1yy2A15 TRP 3 H -0.18 0.37 0.16 -0.55 7.97 7.78 1yy2A15 TRP 3 HA -0.10 0.10 0.37 -0.75 4.62 4.24 1yy2A15 TRP 3 HB2 0.03 -0.06 0.18 -0.04 3.23 3.34 1yy2A15 TRP 3 HB3 0.03 0.23 -0.10 -0.04 3.23 3.35 1yy2A15 TRP 3 HD1 0.20 -0.09 -0.19 -0.04 7.22 7.10 1yy2A15 TRP 3 HE1 0.08 0.03 -0.08 -0.04 10.20 10.20 1yy2A15 TRP 3 HE3 0.06 0.00 0.05 -0.04 7.59 7.66 1yy2A15 TRP 3 HZ2 0.04 0.03 -0.04 -0.04 7.44 7.43 1yy2A15 TRP 3 HZ3 0.04 0.02 0.00 -0.04 7.13 7.15 1yy2A15 TRP 3 HH2 0.03 0.02 -0.02 -0.04 7.19 7.18 1yy2A15 SER 4 H -0.28 0.10 0.10 -0.55 8.46 7.83 1yy2A15 SER 4 HA -0.87 -0.05 0.45 -0.75 4.49 3.27 1yy2A15 SER 4 HB2 -0.31 0.11 0.48 -0.04 3.95 4.18 1yy2A15 SER 4 HB3 -0.46 0.18 0.22 -0.04 3.93 3.82 1yy2A15 TYR 5 H -0.07 0.11 0.08 -0.55 8.29 7.87 1yy2A15 TYR 5 HA -0.09 0.21 0.32 -0.75 4.56 4.24 1yy2A15 TYR 5 HB2 -0.07 -0.04 0.06 -0.04 3.06 2.97 1yy2A15 TYR 5 HB3 -0.06 0.05 -0.05 -0.04 2.98 2.87 1yy2A15 TYR 5 HD2 -0.00 -0.02 0.01 -0.04 7.15 7.09 1yy2A15 TYR 5 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 1yy2A15 LEU 7 H -0.06 0.05 0.07 -0.55 8.37 7.88 1yy2A15 LEU 7 HA -0.03 0.01 0.33 -0.75 4.35 3.91 1yy2A15 LEU 7 HB2 -0.06 -0.04 -0.11 -0.04 1.64 1.38 1yy2A15 LEU 7 HB3 -0.03 0.01 0.03 -0.04 1.64 1.61 1yy2A15 LEU 7 HG 0.04 -0.22 -0.58 -0.04 1.64 0.84 1yy2A15 LEU 7 HD13 -0.06 0.00 -0.05 -0.04 0.93 0.78 1yy2A15 LEU 7 HD23 0.02 0.03 0.07 -0.04 0.89 0.97 1yy2A15 ARG 8 H -0.15 0.17 0.17 -0.55 8.46 8.10 1yy2A15 ARG 8 HA -0.07 0.16 0.53 -0.75 4.34 4.21 1yy2A15 ARG 8 HB2 -0.05 0.04 0.02 -0.04 1.90 1.87 1yy2A15 ARG 8 HB3 -0.06 0.17 -0.16 -0.04 1.80 1.72 1yy2A15 ARG 8 HG2 -0.33 -0.17 0.04 -0.04 1.67 1.17 1yy2A15 ARG 8 HG3 -0.26 0.01 -0.14 -0.04 1.67 1.23 1yy2A15 ARG 8 HD2 -0.04 0.08 -0.16 -0.04 3.22 3.06 1yy2A15 ARG 8 HD3 -0.15 -0.08 -0.06 -0.04 3.22 2.89 1yy2A15 PRO 9 HA -0.08 0.14 0.21 -0.51 4.44 4.21 1yy2A15 PRO 9 HB2 -0.01 0.05 0.07 -0.04 2.28 2.34 1yy2A15 PRO 9 HB3 -0.03 0.04 0.03 -0.04 2.02 2.02 1yy2A15 PRO 9 HG2 -0.00 0.04 0.07 -0.04 2.03 2.09 1yy2A15 PRO 9 HG3 -0.01 0.06 0.06 -0.04 2.03 2.09 1yy2A15 PRO 9 HD2 -0.03 0.13 0.17 -0.04 3.68 3.91 1yy2A15 PRO 9 HD3 -0.04 0.15 0.13 -0.04 3.65 3.85