============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 4 0.840 -18.776 20.388 23.725 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 5sgaP1 PRO 4 HA -0.06 -0.09 0.21 -0.51 4.44 3.99 5sgaP1 PRO 4 HB2 -0.09 -0.01 -0.06 -0.04 2.28 2.09 5sgaP1 PRO 4 HB3 -0.06 -0.02 0.04 -0.04 2.02 1.95 5sgaP1 PRO 4 HG2 -0.04 -0.01 -0.02 -0.04 2.03 1.92 5sgaP1 PRO 4 HG3 -0.03 -0.02 0.00 -0.04 2.03 1.94 5sgaP1 PRO 4 HD2 -0.02 -0.01 0.06 -0.04 3.68 3.66 5sgaP1 PRO 4 HD3 -0.02 -0.01 0.04 -0.04 3.65 3.61 5sgaP1 ALA 3 H -0.20 0.23 0.12 -0.55 8.40 8.00 5sgaP1 ALA 3 HA -0.07 0.17 0.69 -0.75 4.34 4.38 5sgaP1 ALA 3 HB3 0.00 0.02 -0.06 -0.04 1.41 1.33 5sgaP1 PRO 2 HA -0.14 0.04 0.46 -0.51 4.44 4.29 5sgaP1 PRO 2 HB2 -0.00 0.01 0.00 -0.04 2.28 2.25 5sgaP1 PRO 2 HB3 -0.03 0.03 0.08 -0.04 2.02 2.06 5sgaP1 PRO 2 HG2 -0.01 0.05 0.09 -0.04 2.03 2.11 5sgaP1 PRO 2 HG3 -0.03 0.05 0.07 -0.04 2.03 2.08 5sgaP1 PRO 2 HD2 -0.01 0.12 0.20 -0.04 3.68 3.95 5sgaP1 PRO 2 HD3 -0.04 0.18 0.21 -0.04 3.65 3.95 5sgaP1 TYR 1 H -0.03 0.14 0.11 -0.55 8.29 7.95 5sgaP1 TYR 1 HA 0.00 0.23 0.60 -0.75 4.56 4.64 5sgaP1 TYR 1 HB2 0.00 -0.01 0.12 -0.04 3.06 3.12 5sgaP1 TYR 1 HB3 0.00 0.01 0.08 -0.04 2.98 3.03 5sgaP1 TYR 1 HD2 0.00 0.03 -0.09 -0.04 7.15 7.06 5sgaP1 TYR 1 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76