============================================================================= 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 3 1.000 -2.788 59.570 54.951 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vbtD1 ALA 1 HA 0.09 -0.00 -0.00 -0.75 4.34 3.67 1vbtD1 ALA 1 HB3 0.17 -0.01 -0.00 -0.04 1.41 1.53 1vbtD1 PRO 3 HA -0.28 -0.16 0.06 -0.51 4.44 3.56 1vbtD1 PRO 3 HB2 -0.05 0.02 -0.04 -0.04 2.28 2.17 1vbtD1 PRO 3 HB3 -0.08 -0.05 0.09 -0.04 2.02 1.94 1vbtD1 PRO 3 HG2 -0.04 0.01 0.08 -0.04 2.03 2.04 1vbtD1 PRO 3 HG3 -0.04 -0.03 0.05 -0.04 2.03 1.96 1vbtD1 PRO 3 HD2 -0.07 0.00 -0.00 -0.04 3.68 3.57 1vbtD1 PRO 3 HD3 -0.08 -0.04 0.11 -0.04 3.65 3.60 1vbtD1 PHE 4 H -0.21 0.04 -0.09 -0.55 8.34 7.53 1vbtD1 PHE 4 HA 0.00 0.31 0.28 -0.75 4.62 4.46 1vbtD1 PHE 4 HB2 0.00 -0.04 0.07 -0.04 3.15 3.14 1vbtD1 PHE 4 HB3 0.00 0.00 0.06 -0.04 3.06 3.08 1vbtD1 PHE 4 HD2 0.00 0.06 -0.02 -0.04 7.28 7.28 1vbtD1 PHE 4 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.30 1vbtD1 PHE 4 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24