============================================================================= 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 -4.458 -0.192 3.814 -99.200 -91.000 TRP 2 1.040 0.342 -3.860 2.508 -99.200 -91.000 TRP6 2 1.020 2.129 -4.759 1.187 -99.200 -91.000 TYR 4 0.840 7.253 2.781 1.496 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yy2A14 HIS 2 H -0.21 0.08 -0.04 -0.55 8.41 7.69 1yy2A14 HIS 2 HA 0.11 -0.05 0.21 -0.75 4.63 4.15 1yy2A14 HIS 2 HB2 0.33 -0.02 0.03 -0.04 3.26 3.56 1yy2A14 HIS 2 HB3 0.12 -0.01 0.07 -0.04 3.20 3.34 1yy2A14 HIS 2 HD2 0.12 -0.02 0.04 -0.04 6.97 7.07 1yy2A14 HIS 2 HE1 0.01 -0.02 0.04 -0.04 7.75 7.74 1yy2A14 TRP 3 H -0.13 0.37 0.18 -0.55 7.97 7.84 1yy2A14 TRP 3 HA -0.13 0.10 0.35 -0.75 4.62 4.18 1yy2A14 TRP 3 HB2 -0.00 -0.07 0.18 -0.04 3.23 3.30 1yy2A14 TRP 3 HB3 0.01 0.24 -0.06 -0.04 3.23 3.38 1yy2A14 TRP 3 HD1 0.19 -0.09 -0.20 -0.04 7.22 7.07 1yy2A14 TRP 3 HE1 0.08 0.03 -0.08 -0.04 10.20 10.19 1yy2A14 TRP 3 HE3 0.06 0.00 0.04 -0.04 7.59 7.66 1yy2A14 TRP 3 HZ2 0.04 0.03 -0.04 -0.04 7.44 7.43 1yy2A14 TRP 3 HZ3 0.06 0.02 0.01 -0.04 7.13 7.17 1yy2A14 TRP 3 HH2 0.04 0.02 -0.02 -0.04 7.19 7.19 1yy2A14 SER 4 H -0.28 0.10 0.09 -0.55 8.46 7.82 1yy2A14 SER 4 HA -0.91 -0.04 0.46 -0.75 4.49 3.25 1yy2A14 SER 4 HB2 -0.28 0.12 0.51 -0.04 3.95 4.26 1yy2A14 SER 4 HB3 -0.36 0.10 0.20 -0.04 3.93 3.84 1yy2A14 TYR 5 H -0.11 0.13 0.10 -0.55 8.29 7.86 1yy2A14 TYR 5 HA -0.08 0.20 0.35 -0.75 4.56 4.27 1yy2A14 TYR 5 HB2 -0.07 -0.03 0.07 -0.04 3.06 2.99 1yy2A14 TYR 5 HB3 -0.06 0.05 -0.05 -0.04 2.98 2.89 1yy2A14 TYR 5 HD2 0.02 -0.01 0.03 -0.04 7.15 7.15 1yy2A14 TYR 5 HE2 0.02 0.01 0.00 -0.04 6.85 6.85 1yy2A14 LEU 7 H -0.06 0.04 0.06 -0.55 8.37 7.87 1yy2A14 LEU 7 HA -0.03 0.01 0.34 -0.75 4.35 3.91 1yy2A14 LEU 7 HB2 -0.07 -0.04 -0.10 -0.04 1.64 1.38 1yy2A14 LEU 7 HB3 -0.04 0.01 0.01 -0.04 1.64 1.59 1yy2A14 LEU 7 HG 0.03 -0.21 -0.63 -0.04 1.64 0.79 1yy2A14 LEU 7 HD13 -0.06 0.00 -0.05 -0.04 0.93 0.78 1yy2A14 LEU 7 HD23 -0.01 0.03 0.07 -0.04 0.89 0.93 1yy2A14 ARG 8 H -0.15 0.16 0.18 -0.55 8.46 8.10 1yy2A14 ARG 8 HA -0.07 0.14 0.45 -0.75 4.34 4.11 1yy2A14 ARG 8 HB2 -0.06 0.04 0.02 -0.04 1.90 1.86 1yy2A14 ARG 8 HB3 -0.06 0.18 -0.00 -0.04 1.80 1.88 1yy2A14 ARG 8 HG2 -0.27 -0.17 0.01 -0.04 1.67 1.19 1yy2A14 ARG 8 HG3 -0.17 0.02 -0.14 -0.04 1.67 1.34 1yy2A14 ARG 8 HD2 -0.05 0.09 -0.26 -0.04 3.22 2.96 1yy2A14 ARG 8 HD3 -0.09 -0.06 -0.09 -0.04 3.22 2.94 1yy2A14 PRO 9 HA -0.09 0.15 0.35 -0.51 4.44 4.34 1yy2A14 PRO 9 HB2 -0.02 0.05 0.08 -0.04 2.28 2.34 1yy2A14 PRO 9 HB3 -0.03 0.04 0.05 -0.04 2.02 2.04 1yy2A14 PRO 9 HG2 -0.02 0.04 0.07 -0.04 2.03 2.08 1yy2A14 PRO 9 HG3 -0.02 0.06 0.06 -0.04 2.03 2.09 1yy2A14 PRO 9 HD2 -0.04 0.13 0.18 -0.04 3.68 3.90 1yy2A14 PRO 9 HD3 -0.04 0.14 0.12 -0.04 3.65 3.83