============================================================================= 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. HIS 3 0.900 53.153 12.878 41.870 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d25C1 VAL 1 HA 0.01 -0.09 0.18 -0.75 4.13 3.48 3d25C1 VAL 1 HB 0.01 0.02 0.00 -0.04 2.12 2.11 3d25C1 VAL 1 HG13 0.01 -0.01 0.03 -0.04 0.97 0.95 3d25C1 VAL 1 HG23 0.02 0.00 -0.11 -0.04 0.95 0.82 3d25C1 LEU 2 H 0.01 0.03 0.07 -0.55 8.37 7.94 3d25C1 LEU 2 HA 0.04 0.03 0.46 -0.75 4.35 4.13 3d25C1 LEU 2 HB2 0.01 -0.02 0.04 -0.04 1.64 1.64 3d25C1 LEU 2 HB3 0.03 0.11 0.04 -0.04 1.64 1.78 3d25C1 LEU 2 HG 0.01 -0.04 0.05 -0.04 1.64 1.62 3d25C1 LEU 2 HD13 0.01 -0.00 0.01 -0.04 0.93 0.90 3d25C1 LEU 2 HD23 0.02 -0.00 0.01 -0.04 0.89 0.88 3d25C1 HIS 3 H 0.13 0.06 0.14 -0.55 8.41 8.19 3d25C1 HIS 3 HA 0.00 0.10 0.63 -0.75 4.63 4.60 3d25C1 HIS 3 HB2 0.00 0.05 0.14 -0.04 3.26 3.41 3d25C1 HIS 3 HB3 0.00 -0.02 0.05 -0.04 3.20 3.19 3d25C1 HIS 3 HD2 0.00 0.05 -0.04 -0.04 6.97 6.93 3d25C1 HIS 3 HE1 0.00 0.01 0.05 -0.04 7.75 7.77 3d25C1 ASP 4 H -0.55 0.11 0.13 -0.55 8.40 7.54 3d25C1 ASP 4 HA -0.12 0.18 0.27 -0.75 4.63 4.20 3d25C1 ASP 4 HB2 -0.11 0.00 0.09 -0.04 2.71 2.65 3d25C1 ASP 4 HB3 -0.11 0.03 0.08 -0.04 2.70 2.66 3d25C1 ASP 5 H -0.61 0.15 -0.20 -0.55 8.40 7.20 3d25C1 ASP 5 HA -0.08 0.12 0.67 -0.75 4.63 4.58 3d25C1 ASP 5 HB2 -0.11 0.10 -0.37 -0.04 2.71 2.29 3d25C1 ASP 5 HB3 -0.12 -0.06 -0.06 -0.04 2.70 2.42 3d25C1 LEU 6 H -0.01 0.22 0.09 -0.55 8.37 8.12 3d25C1 LEU 6 HA 0.08 0.20 1.09 -0.75 4.35 4.96 3d25C1 LEU 6 HB2 0.02 -0.02 0.06 -0.04 1.64 1.66 3d25C1 LEU 6 HB3 0.04 0.09 -0.04 -0.04 1.64 1.69 3d25C1 LEU 6 HG 0.04 -0.04 -0.16 -0.04 1.64 1.44 3d25C1 LEU 6 HD13 0.03 0.00 -0.04 -0.04 0.93 0.89 3d25C1 LEU 6 HD23 0.14 0.04 -0.08 -0.04 0.89 0.94 3d25C1 LEU 7 H 0.04 0.15 0.08 -0.55 8.37 8.09 3d25C1 LEU 7 HA 0.01 0.04 0.52 -0.75 4.35 4.17 3d25C1 LEU 7 HB2 0.02 -0.02 0.07 -0.04 1.64 1.67 3d25C1 LEU 7 HB3 0.02 0.02 0.05 -0.04 1.64 1.68 3d25C1 LEU 7 HG 0.01 0.18 -0.01 -0.04 1.64 1.78 3d25C1 LEU 7 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 3d25C1 LEU 7 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.85 3d25C1 GLU 8 H 0.01 0.09 0.16 -0.55 8.60 8.31 3d25C1 GLU 8 HA 0.01 0.06 0.46 -0.75 4.29 4.06 3d25C1 GLU 8 HB2 0.00 0.00 0.10 -0.04 2.09 2.15 3d25C1 GLU 8 HB3 0.00 -0.02 0.01 -0.04 1.99 1.94 3d25C1 GLU 8 HG2 0.00 0.02 0.04 -0.04 2.34 2.37 3d25C1 GLU 8 HG3 0.00 0.02 0.10 -0.04 2.34 2.42 3d25C1 ALA 9 H 0.01 0.12 0.08 -0.55 8.40 8.06 3d25C1 ALA 9 HA 0.01 0.17 0.32 -0.75 4.34 4.08 3d25C1 ALA 9 HB3 0.00 0.02 0.08 -0.04 1.41 1.47