============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 2 0.900 227.649 46.040 -25.016 -99.200 -91.000 TYR 5 0.840 222.352 41.972 -31.468 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h32M1 GLY 1 HA2 0.09 -0.12 0.24 -0.51 4.01 3.71 3h32M1 GLY 1 HA3 0.00 -0.02 0.15 -0.51 4.01 3.64 3h32M1 HIS 2 H 0.08 0.05 0.11 -0.55 8.41 8.10 3h32M1 HIS 2 HA -0.02 0.21 0.82 -0.75 4.63 4.87 3h32M1 HIS 2 HB2 -0.01 -0.06 0.09 -0.04 3.26 3.23 3h32M1 HIS 2 HB3 -0.00 0.03 -0.01 -0.04 3.20 3.18 3h32M1 HIS 2 HD2 -0.00 -0.03 -0.15 -0.04 6.97 6.74 3h32M1 HIS 2 HE1 -0.00 0.00 0.00 -0.04 7.75 7.71 3h32M1 ARG 3 H -0.03 0.15 0.06 -0.55 8.46 8.09 3h32M1 ARG 3 HA -0.25 0.18 0.82 -0.75 4.34 4.34 3h32M1 ARG 3 HB2 -0.17 -0.05 0.12 -0.04 1.90 1.75 3h32M1 ARG 3 HB3 -0.17 0.07 0.03 -0.04 1.80 1.68 3h32M1 ARG 3 HG2 -0.10 -0.04 -0.51 -0.04 1.67 0.98 3h32M1 ARG 3 HG3 -0.09 -0.04 -0.08 -0.04 1.67 1.42 3h32M1 ARG 3 HD2 -0.14 -0.04 0.08 -0.04 3.22 3.08 3h32M1 ARG 3 HD3 -0.17 0.41 0.07 -0.04 3.22 3.49 3h32M1 PRO 4 HA -0.03 -0.01 0.33 -0.51 4.44 4.22 3h32M1 PRO 4 HB2 -0.03 0.08 -0.04 -0.04 2.28 2.24 3h32M1 PRO 4 HB3 0.05 -0.04 0.10 -0.04 2.02 2.09 3h32M1 PRO 4 HG2 -0.03 0.05 0.04 -0.04 2.03 2.05 3h32M1 PRO 4 HG3 0.05 0.01 0.04 -0.04 2.03 2.09 3h32M1 PRO 4 HD2 -0.15 0.14 0.12 -0.04 3.68 3.75 3h32M1 PRO 4 HD3 -0.30 0.18 0.06 -0.04 3.65 3.54 3h32M1 TYR 5 H 0.23 0.04 0.07 -0.55 8.29 8.07 3h32M1 TYR 5 HA 0.01 0.31 0.79 -0.75 4.56 4.91 3h32M1 TYR 5 HB2 0.01 -0.02 0.09 -0.04 3.06 3.11 3h32M1 TYR 5 HB3 0.01 0.02 0.07 -0.04 2.98 3.04 3h32M1 TYR 5 HD2 0.02 -0.04 0.01 -0.04 7.15 7.09 3h32M1 TYR 5 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78