============================================================================= 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. PHE 4 1.000 -18.798 20.477 23.742 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4sgaP1 PRO 4 HA -0.06 -0.08 0.20 -0.51 4.44 3.99 4sgaP1 PRO 4 HB2 -0.11 -0.01 -0.03 -0.04 2.28 2.09 4sgaP1 PRO 4 HB3 -0.06 -0.02 0.04 -0.04 2.02 1.94 4sgaP1 PRO 4 HG2 -0.05 -0.01 -0.05 -0.04 2.03 1.88 4sgaP1 PRO 4 HG3 -0.04 -0.02 -0.00 -0.04 2.03 1.93 4sgaP1 PRO 4 HD2 -0.02 -0.01 0.06 -0.04 3.68 3.66 4sgaP1 PRO 4 HD3 -0.02 -0.01 0.04 -0.04 3.65 3.61 4sgaP1 ALA 3 H -0.22 0.24 0.13 -0.55 8.40 8.00 4sgaP1 ALA 3 HA -0.07 0.16 0.66 -0.75 4.34 4.34 4sgaP1 ALA 3 HB3 0.03 0.02 -0.07 -0.04 1.41 1.35 4sgaP1 PRO 2 HA -0.15 0.04 0.45 -0.51 4.44 4.27 4sgaP1 PRO 2 HB2 0.01 0.01 0.02 -0.04 2.28 2.28 4sgaP1 PRO 2 HB3 -0.03 0.03 0.08 -0.04 2.02 2.07 4sgaP1 PRO 2 HG2 -0.01 0.05 0.09 -0.04 2.03 2.12 4sgaP1 PRO 2 HG3 -0.03 0.05 0.07 -0.04 2.03 2.08 4sgaP1 PRO 2 HD2 -0.00 0.12 0.20 -0.04 3.68 3.96 4sgaP1 PRO 2 HD3 -0.04 0.18 0.22 -0.04 3.65 3.97 4sgaP1 PHE 1 H -0.04 0.14 0.11 -0.55 8.34 8.00 4sgaP1 PHE 1 HA 0.00 0.22 0.56 -0.75 4.62 4.65 4sgaP1 PHE 1 HB2 0.00 -0.01 0.11 -0.04 3.15 3.21 4sgaP1 PHE 1 HB3 0.00 0.01 0.07 -0.04 3.06 3.11 4sgaP1 PHE 1 HD2 0.00 0.04 -0.10 -0.04 7.28 7.18 4sgaP1 PHE 1 HE2 0.00 -0.02 -0.04 -0.04 7.38 7.28 4sgaP1 PHE 1 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.25