============================================================================= 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 -4.358 -0.448 3.610 -99.200 -91.000 TRP 2 1.040 0.363 -3.863 2.487 -99.200 -91.000 TRP6 2 1.020 2.158 -4.658 1.111 -99.200 -91.000 TYR 4 0.840 7.009 3.148 1.667 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yy2A4 HIS 2 H -0.28 0.07 -0.00 -0.55 8.41 7.65 1yy2A4 HIS 2 HA 0.11 -0.05 0.21 -0.75 4.63 4.15 1yy2A4 HIS 2 HB2 0.32 -0.02 0.03 -0.04 3.26 3.55 1yy2A4 HIS 2 HB3 0.12 -0.01 0.07 -0.04 3.20 3.33 1yy2A4 HIS 2 HD2 0.04 -0.01 0.05 -0.04 6.97 7.00 1yy2A4 HIS 2 HE1 -0.04 -0.01 0.09 -0.04 7.75 7.74 1yy2A4 TRP 3 H -0.14 0.36 0.18 -0.55 7.97 7.82 1yy2A4 TRP 3 HA -0.15 0.10 0.34 -0.75 4.62 4.16 1yy2A4 TRP 3 HB2 -0.02 -0.06 0.18 -0.04 3.23 3.28 1yy2A4 TRP 3 HB3 -0.00 0.24 -0.08 -0.04 3.23 3.35 1yy2A4 TRP 3 HD1 0.18 -0.10 -0.20 -0.04 7.22 7.06 1yy2A4 TRP 3 HE1 0.07 0.03 -0.08 -0.04 10.20 10.17 1yy2A4 TRP 3 HE3 0.04 0.01 0.04 -0.04 7.59 7.64 1yy2A4 TRP 3 HZ2 0.04 0.04 -0.05 -0.04 7.44 7.43 1yy2A4 TRP 3 HZ3 0.05 0.02 0.00 -0.04 7.13 7.17 1yy2A4 TRP 3 HH2 0.04 0.03 -0.02 -0.04 7.19 7.19 1yy2A4 SER 4 H -0.41 0.10 0.09 -0.55 8.46 7.68 1yy2A4 SER 4 HA -0.98 -0.04 0.46 -0.75 4.49 3.17 1yy2A4 SER 4 HB2 -0.31 0.10 0.51 -0.04 3.95 4.21 1yy2A4 SER 4 HB3 -0.38 0.11 0.22 -0.04 3.93 3.83 1yy2A4 TYR 5 H -0.14 0.12 0.09 -0.55 8.29 7.82 1yy2A4 TYR 5 HA -0.09 0.21 0.37 -0.75 4.56 4.29 1yy2A4 TYR 5 HB2 -0.07 -0.03 0.06 -0.04 3.06 2.98 1yy2A4 TYR 5 HB3 -0.06 0.05 -0.05 -0.04 2.98 2.88 1yy2A4 TYR 5 HD2 0.01 -0.01 0.04 -0.04 7.15 7.15 1yy2A4 TYR 5 HE2 0.01 0.01 0.00 -0.04 6.85 6.84 1yy2A4 LEU 7 H -0.06 0.04 0.06 -0.55 8.37 7.86 1yy2A4 LEU 7 HA -0.03 0.01 0.33 -0.75 4.35 3.90 1yy2A4 LEU 7 HB2 -0.06 -0.04 -0.12 -0.04 1.64 1.38 1yy2A4 LEU 7 HB3 -0.03 0.01 0.02 -0.04 1.64 1.60 1yy2A4 LEU 7 HG 0.03 -0.21 -0.66 -0.04 1.64 0.76 1yy2A4 LEU 7 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 1yy2A4 LEU 7 HD23 -0.03 0.03 0.08 -0.04 0.89 0.92 1yy2A4 ARG 8 H -0.15 0.16 0.17 -0.55 8.46 8.09 1yy2A4 ARG 8 HA -0.06 0.16 0.55 -0.75 4.34 4.23 1yy2A4 ARG 8 HB2 -0.05 0.06 0.02 -0.04 1.90 1.89 1yy2A4 ARG 8 HB3 -0.05 0.16 -0.15 -0.04 1.80 1.72 1yy2A4 ARG 8 HG2 -0.33 -0.18 0.05 -0.04 1.67 1.16 1yy2A4 ARG 8 HG3 -0.25 0.02 -0.13 -0.04 1.67 1.27 1yy2A4 ARG 8 HD2 -0.04 0.05 -0.18 -0.04 3.22 3.00 1yy2A4 ARG 8 HD3 -0.13 -0.07 -0.05 -0.04 3.22 2.93 1yy2A4 PRO 9 HA -0.08 0.15 0.36 -0.51 4.44 4.37 1yy2A4 PRO 9 HB2 -0.01 0.05 0.08 -0.04 2.28 2.35 1yy2A4 PRO 9 HB3 -0.03 0.04 0.05 -0.04 2.02 2.04 1yy2A4 PRO 9 HG2 -0.01 0.04 0.07 -0.04 2.03 2.08 1yy2A4 PRO 9 HG3 -0.01 0.06 0.06 -0.04 2.03 2.09 1yy2A4 PRO 9 HD2 -0.03 0.12 0.18 -0.04 3.68 3.91 1yy2A4 PRO 9 HD3 -0.04 0.15 0.12 -0.04 3.65 3.83