============================================================================= 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 0.900 124.236 52.590 86.167 -99.200 -91.000 TYR 5 0.840 127.645 46.240 92.072 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h32N1 GLY 1 HA2 0.04 -0.08 0.23 -0.51 4.01 3.69 3h32N1 GLY 1 HA3 0.01 -0.03 0.18 -0.51 4.01 3.66 3h32N1 HIS 2 H 0.13 0.05 0.10 -0.55 8.41 8.15 3h32N1 HIS 2 HA -0.00 0.18 0.77 -0.75 4.63 4.83 3h32N1 HIS 2 HB2 0.02 -0.04 0.03 -0.04 3.26 3.24 3h32N1 HIS 2 HB3 0.01 0.03 0.02 -0.04 3.20 3.21 3h32N1 HIS 2 HD2 0.05 -0.03 -0.19 -0.04 6.97 6.75 3h32N1 HIS 2 HE1 0.01 0.00 0.01 -0.04 7.75 7.73 3h32N1 ARG 3 H 0.04 0.15 0.07 -0.55 8.46 8.17 3h32N1 ARG 3 HA -0.13 0.22 0.96 -0.75 4.34 4.64 3h32N1 ARG 3 HB2 -0.09 -0.05 0.19 -0.04 1.90 1.91 3h32N1 ARG 3 HB3 -0.11 0.07 0.08 -0.04 1.80 1.79 3h32N1 ARG 3 HG2 -0.04 -0.02 -0.18 -0.04 1.67 1.39 3h32N1 ARG 3 HG3 -0.06 -0.02 -0.02 -0.04 1.67 1.53 3h32N1 ARG 3 HD2 -0.07 -0.02 -0.02 -0.04 3.22 3.07 3h32N1 ARG 3 HD3 -0.09 0.17 -0.13 -0.04 3.22 3.13 3h32N1 PRO 4 HA 0.22 0.02 0.33 -0.51 4.44 4.49 3h32N1 PRO 4 HB2 0.03 0.04 -0.05 -0.04 2.28 2.27 3h32N1 PRO 4 HB3 0.13 -0.04 0.10 -0.04 2.02 2.17 3h32N1 PRO 4 HG2 -0.06 0.05 0.03 -0.04 2.03 2.01 3h32N1 PRO 4 HG3 0.05 0.01 -0.01 -0.04 2.03 2.04 3h32N1 PRO 4 HD2 -0.12 0.11 0.14 -0.04 3.68 3.77 3h32N1 PRO 4 HD3 -0.31 0.38 -0.04 -0.04 3.65 3.63 3h32N1 TYR 5 H 0.40 0.07 0.06 -0.55 8.29 8.26 3h32N1 TYR 5 HA 0.01 0.27 0.64 -0.75 4.56 4.72 3h32N1 TYR 5 HB2 0.02 -0.01 0.09 -0.04 3.06 3.11 3h32N1 TYR 5 HB3 0.01 0.02 0.07 -0.04 2.98 3.04 3h32N1 TYR 5 HD2 0.02 -0.07 0.01 -0.04 7.15 7.07 3h32N1 TYR 5 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.79