============================================================================= 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 ============================================================================= 3h91C1 LEU 20 HA 0.00 -0.09 0.19 -0.75 4.35 3.70 3h91C1 LEU 20 HB2 0.00 -0.03 -0.08 -0.04 1.64 1.49 3h91C1 LEU 20 HB3 0.00 0.08 -0.07 -0.04 1.64 1.60 3h91C1 LEU 20 HG 0.00 -0.02 0.02 -0.04 1.64 1.60 3h91C1 LEU 20 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 3h91C1 LEU 20 HD23 0.00 -0.00 0.03 -0.04 0.89 0.87 3h91C1 ALA 21 H 0.00 0.06 0.08 -0.55 8.40 7.99 3h91C1 ALA 21 HA 0.00 0.10 0.70 -0.75 4.34 4.39 3h91C1 ALA 21 HB3 0.00 0.00 0.04 -0.04 1.41 1.41 3h91C1 THR 22 H 0.00 0.18 0.15 -0.55 8.28 8.06 3h91C1 THR 22 HA 0.00 0.24 0.98 -0.75 4.39 4.86 3h91C1 THR 22 HB 0.00 0.03 0.08 -0.04 4.32 4.38 3h91C1 THR 22 HG23 0.00 0.02 -0.07 -0.04 1.22 1.13 3h91C1 LYS 23 H 0.00 0.25 -0.03 -0.55 8.42 8.08 3h91C1 LYS 23 HA 0.00 0.14 0.89 -0.75 4.32 4.60 3h91C1 LYS 23 HB2 0.00 0.00 0.09 -0.04 1.87 1.92 3h91C1 LYS 23 HB3 0.00 0.05 0.00 -0.04 1.79 1.80 3h91C1 LYS 23 HG2 0.00 0.04 -0.11 -0.04 1.46 1.35 3h91C1 LYS 23 HG3 0.00 -0.10 -0.56 -0.04 1.46 0.76 3h91C1 LYS 23 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 3h91C1 LYS 23 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.56 3h91C1 LYS 23 HE2 0.00 0.04 -0.11 -0.04 2.99 2.88 3h91C1 LYS 23 HE3 0.00 0.01 -0.03 -0.04 2.99 2.92 3h91C1 ALA 24 H 0.00 0.14 0.04 -0.55 8.40 8.04 3h91C1 ALA 24 HA 0.00 0.03 0.44 -0.75 4.34 4.05 3h91C1 ALA 24 HB3 0.00 0.00 0.03 -0.04 1.41 1.41 3h91C1 ALA 25 H 0.00 0.28 0.28 -0.55 8.40 8.41 3h91C1 ALA 25 HA 0.00 0.07 0.41 -0.75 4.34 4.06 3h91C1 ALA 25 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 3h91C1 ARG 26 H 0.00 0.21 0.08 -0.55 8.46 8.20 3h91C1 ARG 26 HA 0.00 0.22 0.74 -0.75 4.34 4.55 3h91C1 ARG 26 HB2 0.00 -0.01 0.05 -0.04 1.90 1.90 3h91C1 ARG 26 HB3 0.00 0.08 0.07 -0.04 1.80 1.91 3h91C1 ARG 26 HG2 0.00 0.04 -0.05 -0.04 1.67 1.63 3h91C1 ARG 26 HG3 0.00 -0.04 -0.15 -0.04 1.67 1.43 3h91C1 ARG 26 HD2 0.00 0.04 -0.01 -0.04 3.22 3.21 3h91C1 ARG 26 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 3h91C1 SER 28 HA 0.00 -0.01 0.04 -0.75 4.49 3.76 3h91C1 SER 28 HB2 0.00 -0.00 0.03 -0.04 3.95 3.94 3h91C1 SER 28 HB3 0.00 0.00 0.02 -0.04 3.93 3.91