============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g2uC1 SER 7 HA 0.00 -0.05 0.16 -0.75 4.49 3.84 3g2uC1 SER 7 HB2 0.00 -0.02 0.05 -0.04 3.95 3.94 3g2uC1 SER 7 HB3 0.00 -0.01 -0.02 -0.04 3.93 3.86 3g2uC1 ASP 8 H 0.00 0.29 0.11 -0.55 8.40 8.25 3g2uC1 ASP 8 HA 0.00 -0.06 0.03 -0.75 4.63 3.84 3g2uC1 ASP 8 HB2 0.00 0.25 0.43 -0.04 2.71 3.36 3g2uC1 ASP 8 HB3 0.00 -0.02 0.01 -0.04 2.70 2.65 3g2uC1 GLU 9 H 0.00 0.07 0.08 -0.55 8.60 8.20 3g2uC1 GLU 9 HA 0.00 0.04 0.56 -0.75 4.29 4.15 3g2uC1 GLU 9 HB2 0.00 -0.04 0.08 -0.04 2.09 2.09 3g2uC1 GLU 9 HB3 0.00 0.21 0.01 -0.04 1.99 2.16 3g2uC1 GLU 9 HG2 0.00 -0.00 0.08 -0.04 2.34 2.37 3g2uC1 GLU 9 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 3g2uC1 ASP 10 H 0.00 0.07 0.14 -0.55 8.40 8.06 3g2uC1 ASP 10 HA 0.00 0.13 0.77 -0.75 4.63 4.77 3g2uC1 ASP 10 HB2 0.00 -0.03 0.02 -0.04 2.71 2.67 3g2uC1 ASP 10 HB3 0.00 0.04 0.06 -0.04 2.70 2.76 3g2uC1 LEU 11 H 0.00 0.12 0.09 -0.55 8.37 8.03 3g2uC1 LEU 11 HA 0.00 0.04 0.46 -0.75 4.35 4.10 3g2uC1 LEU 11 HB2 0.00 0.02 0.09 -0.04 1.64 1.71 3g2uC1 LEU 11 HB3 0.00 -0.04 0.09 -0.04 1.64 1.65 3g2uC1 LEU 11 HG 0.00 0.02 -0.48 -0.04 1.64 1.14 3g2uC1 LEU 11 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 3g2uC1 LEU 11 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 3g2uC1 LEU 12 H 0.00 0.13 0.16 -0.55 8.37 8.12 3g2uC1 LEU 12 HA 0.00 0.03 0.58 -0.75 4.35 4.20 3g2uC1 LEU 12 HB2 0.00 0.04 0.12 -0.04 1.64 1.76 3g2uC1 LEU 12 HB3 0.00 0.00 0.19 -0.04 1.64 1.79 3g2uC1 LEU 12 HG 0.00 0.02 -0.19 -0.04 1.64 1.43 3g2uC1 LEU 12 HD13 0.00 -0.01 0.01 -0.04 0.93 0.88 3g2uC1 LEU 12 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 3g2uC1 GLU 13 H 0.00 0.17 0.08 -0.55 8.60 8.30 3g2uC1 GLU 13 HA 0.00 0.15 0.42 -0.75 4.29 4.11 3g2uC1 GLU 13 HB2 0.00 -0.00 0.09 -0.04 2.09 2.13 3g2uC1 GLU 13 HB3 0.00 0.01 0.06 -0.04 1.99 2.02 3g2uC1 GLU 13 HG2 0.00 0.10 0.01 -0.04 2.34 2.41 3g2uC1 GLU 13 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31