============================================================================= 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 67.286 88.052 199.221 -99.200 -91.000 TYR 5 0.840 71.338 79.543 199.705 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z4eI1 GLY 1 HA2 0.05 -0.05 0.15 -0.51 4.01 3.64 2z4eI1 GLY 1 HA3 0.07 -0.09 0.23 -0.51 4.01 3.72 2z4eI1 HIS 2 H 0.24 0.09 0.12 -0.55 8.41 8.31 2z4eI1 HIS 2 HA -0.04 0.23 0.92 -0.75 4.63 4.99 2z4eI1 HIS 2 HB2 -0.05 -0.03 0.03 -0.04 3.26 3.18 2z4eI1 HIS 2 HB3 -0.02 -0.01 -0.05 -0.04 3.20 3.07 2z4eI1 HIS 2 HD2 -0.04 -0.03 -0.21 -0.04 6.97 6.64 2z4eI1 HIS 2 HE1 -0.01 0.00 -0.00 -0.04 7.75 7.69 2z4eI1 ARG 3 H -0.08 0.18 0.06 -0.55 8.46 8.06 2z4eI1 ARG 3 HA -0.30 0.20 0.90 -0.75 4.34 4.40 2z4eI1 ARG 3 HB2 -0.16 -0.04 0.15 -0.04 1.90 1.81 2z4eI1 ARG 3 HB3 -0.15 0.05 0.05 -0.04 1.80 1.71 2z4eI1 ARG 3 HG2 -0.10 -0.04 -0.39 -0.04 1.67 1.11 2z4eI1 ARG 3 HG3 -0.08 -0.02 -0.06 -0.04 1.67 1.46 2z4eI1 ARG 3 HD2 -0.11 -0.03 0.00 -0.04 3.22 3.05 2z4eI1 ARG 3 HD3 -0.16 0.22 -0.03 -0.04 3.22 3.22 2z4eI1 PRO 4 HA -0.02 -0.02 0.35 -0.51 4.44 4.23 2z4eI1 PRO 4 HB2 -0.04 0.04 -0.04 -0.04 2.28 2.20 2z4eI1 PRO 4 HB3 0.04 -0.01 0.07 -0.04 2.02 2.07 2z4eI1 PRO 4 HG2 -0.10 0.05 0.04 -0.04 2.03 1.98 2z4eI1 PRO 4 HG3 -0.05 0.02 0.02 -0.04 2.03 1.97 2z4eI1 PRO 4 HD2 -0.21 0.12 0.15 -0.04 3.68 3.71 2z4eI1 PRO 4 HD3 -0.58 0.29 0.04 -0.04 3.65 3.37 2z4eI1 TYR 5 H 0.12 0.08 0.07 -0.55 8.29 8.02 2z4eI1 TYR 5 HA 0.01 0.25 0.56 -0.75 4.56 4.62 2z4eI1 TYR 5 HB2 0.02 -0.02 0.11 -0.04 3.06 3.13 2z4eI1 TYR 5 HB3 0.01 0.02 0.08 -0.04 2.98 3.05 2z4eI1 TYR 5 HD2 0.02 -0.02 0.02 -0.04 7.15 7.13 2z4eI1 TYR 5 HE2 0.02 -0.01 -0.00 -0.04 6.85 6.81