============================================================================= 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 -4.373 -0.056 3.959 -99.200 -91.000 TRP 2 1.040 0.141 -3.930 2.456 -99.200 -91.000 TRP6 2 1.020 1.817 -4.858 1.015 -99.200 -91.000 TYR 4 0.840 6.854 3.191 1.818 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yy2A17 HIS 2 H -0.22 0.08 -0.05 -0.55 8.41 7.68 1yy2A17 HIS 2 HA 0.10 -0.05 0.21 -0.75 4.63 4.14 1yy2A17 HIS 2 HB2 0.32 -0.02 0.03 -0.04 3.26 3.55 1yy2A17 HIS 2 HB3 0.12 -0.01 0.07 -0.04 3.20 3.33 1yy2A17 HIS 2 HD2 0.10 -0.02 0.03 -0.04 6.97 7.03 1yy2A17 HIS 2 HE1 0.00 -0.02 0.04 -0.04 7.75 7.73 1yy2A17 TRP 3 H -0.17 0.38 0.18 -0.55 7.97 7.81 1yy2A17 TRP 3 HA -0.17 0.10 0.36 -0.75 4.62 4.15 1yy2A17 TRP 3 HB2 -0.04 -0.07 0.18 -0.04 3.23 3.27 1yy2A17 TRP 3 HB3 -0.01 0.23 -0.09 -0.04 3.23 3.32 1yy2A17 TRP 3 HD1 0.18 -0.09 -0.20 -0.04 7.22 7.06 1yy2A17 TRP 3 HE1 0.07 0.03 -0.08 -0.04 10.20 10.18 1yy2A17 TRP 3 HE3 0.03 0.00 0.05 -0.04 7.59 7.63 1yy2A17 TRP 3 HZ2 0.03 0.03 -0.04 -0.04 7.44 7.42 1yy2A17 TRP 3 HZ3 0.04 0.02 0.00 -0.04 7.13 7.15 1yy2A17 TRP 3 HH2 0.03 0.02 -0.02 -0.04 7.19 7.18 1yy2A17 SER 4 H -0.36 0.10 0.10 -0.55 8.46 7.75 1yy2A17 SER 4 HA -0.88 -0.05 0.46 -0.75 4.49 3.27 1yy2A17 SER 4 HB2 -0.32 0.12 0.52 -0.04 3.95 4.23 1yy2A17 SER 4 HB3 -0.43 0.14 0.22 -0.04 3.93 3.82 1yy2A17 TYR 5 H -0.10 0.12 0.09 -0.55 8.29 7.84 1yy2A17 TYR 5 HA -0.09 0.21 0.34 -0.75 4.56 4.26 1yy2A17 TYR 5 HB2 -0.07 -0.03 0.06 -0.04 3.06 2.97 1yy2A17 TYR 5 HB3 -0.06 0.05 -0.05 -0.04 2.98 2.88 1yy2A17 TYR 5 HD2 -0.00 -0.00 0.03 -0.04 7.15 7.14 1yy2A17 TYR 5 HE2 0.01 0.01 -0.00 -0.04 6.85 6.83 1yy2A17 LEU 7 H -0.05 0.05 0.06 -0.55 8.37 7.88 1yy2A17 LEU 7 HA -0.03 0.01 0.33 -0.75 4.35 3.90 1yy2A17 LEU 7 HB2 -0.05 -0.04 -0.11 -0.04 1.64 1.40 1yy2A17 LEU 7 HB3 -0.03 0.01 0.03 -0.04 1.64 1.61 1yy2A17 LEU 7 HG 0.05 -0.21 -0.57 -0.04 1.64 0.86 1yy2A17 LEU 7 HD13 -0.02 0.00 -0.05 -0.04 0.93 0.82 1yy2A17 LEU 7 HD23 -0.03 0.03 0.05 -0.04 0.89 0.90 1yy2A17 ARG 8 H -0.15 0.17 0.17 -0.55 8.46 8.10 1yy2A17 ARG 8 HA -0.07 0.15 0.52 -0.75 4.34 4.19 1yy2A17 ARG 8 HB2 -0.06 0.05 0.02 -0.04 1.90 1.87 1yy2A17 ARG 8 HB3 -0.05 0.17 -0.13 -0.04 1.80 1.75 1yy2A17 ARG 8 HG2 -0.32 -0.17 0.04 -0.04 1.67 1.17 1yy2A17 ARG 8 HG3 -0.27 0.01 -0.14 -0.04 1.67 1.23 1yy2A17 ARG 8 HD2 -0.04 0.05 -0.19 -0.04 3.22 3.00 1yy2A17 ARG 8 HD3 -0.11 -0.06 -0.05 -0.04 3.22 2.95 1yy2A17 PRO 9 HA -0.09 0.15 0.25 -0.51 4.44 4.24 1yy2A17 PRO 9 HB2 -0.02 0.05 0.07 -0.04 2.28 2.34 1yy2A17 PRO 9 HB3 -0.03 0.04 0.04 -0.04 2.02 2.02 1yy2A17 PRO 9 HG2 -0.01 0.04 0.07 -0.04 2.03 2.09 1yy2A17 PRO 9 HG3 -0.01 0.06 0.06 -0.04 2.03 2.09 1yy2A17 PRO 9 HD2 -0.03 0.13 0.17 -0.04 3.68 3.90 1yy2A17 PRO 9 HD3 -0.04 0.15 0.12 -0.04 3.65 3.84