============================================================================= 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 ============================================================================= 2dyfB1 GLY 1 HA2 0.00 -0.08 0.22 -0.51 4.01 3.65 2dyfB1 GLY 1 HA3 0.00 -0.01 0.20 -0.51 4.01 3.69 2dyfB1 SER 2 H 0.00 0.13 0.09 -0.55 8.46 8.14 2dyfB1 SER 2 HA 0.00 -0.03 0.32 -0.75 4.49 4.02 2dyfB1 SER 2 HB2 0.00 0.17 0.17 -0.04 3.95 4.25 2dyfB1 SER 2 HB3 0.00 -0.06 0.15 -0.04 3.93 3.99 2dyfB1 THR 3 H 0.00 0.19 -0.51 -0.55 8.28 7.41 2dyfB1 THR 3 HA 0.00 0.07 0.70 -0.75 4.39 4.41 2dyfB1 THR 3 HB 0.00 -0.01 0.01 -0.04 4.32 4.28 2dyfB1 THR 3 HG23 0.00 0.12 -0.24 -0.04 1.22 1.07 2dyfB1 ALA 4 H 0.00 0.14 0.12 -0.55 8.40 8.12 2dyfB1 ALA 4 HA 0.00 0.20 0.94 -0.75 4.34 4.73 2dyfB1 ALA 4 HB3 0.00 -0.01 0.02 -0.04 1.41 1.38 2dyfB1 PRO 5 HA 0.00 0.05 0.41 -0.51 4.44 4.40 2dyfB1 PRO 5 HB2 0.00 0.12 0.06 -0.04 2.28 2.42 2dyfB1 PRO 5 HB3 0.00 -0.03 0.11 -0.04 2.02 2.06 2dyfB1 PRO 5 HG2 0.00 0.07 0.04 -0.04 2.03 2.09 2dyfB1 PRO 5 HG3 0.00 -0.00 0.08 -0.04 2.03 2.06 2dyfB1 PRO 5 HD2 0.00 0.05 0.22 -0.04 3.68 3.91 2dyfB1 PRO 5 HD3 0.00 0.16 0.20 -0.04 3.65 3.97 2dyfB1 PRO 6 HA 0.00 0.07 0.40 -0.51 4.44 4.40 2dyfB1 PRO 6 HB2 0.00 0.10 0.06 -0.04 2.28 2.40 2dyfB1 PRO 6 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 2dyfB1 PRO 6 HG2 0.00 0.04 -0.05 -0.04 2.03 1.97 2dyfB1 PRO 6 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 2dyfB1 PRO 6 HD2 0.00 0.07 0.18 -0.04 3.68 3.89 2dyfB1 PRO 6 HD3 0.00 0.13 0.17 -0.04 3.65 3.91 2dyfB1 LEU 7 H 0.00 0.09 0.14 -0.55 8.37 8.05 2dyfB1 LEU 7 HA 0.00 0.23 0.81 -0.75 4.35 4.64 2dyfB1 LEU 7 HB2 0.00 -0.05 0.09 -0.04 1.64 1.64 2dyfB1 LEU 7 HB3 0.00 0.01 -0.10 -0.04 1.64 1.51 2dyfB1 LEU 7 HG 0.00 0.00 0.06 -0.04 1.64 1.66 2dyfB1 LEU 7 HD13 0.00 0.02 -0.07 -0.04 0.93 0.83 2dyfB1 LEU 7 HD23 0.00 0.00 -0.01 -0.04 0.89 0.84 2dyfB1 PRO 8 HA 0.00 0.09 0.42 -0.51 4.44 4.43 2dyfB1 PRO 8 HB2 0.00 0.01 -0.03 -0.04 2.28 2.22 2dyfB1 PRO 8 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2dyfB1 PRO 8 HG2 0.00 -0.04 0.12 -0.04 2.03 2.07 2dyfB1 PRO 8 HG3 0.00 0.05 0.08 -0.04 2.03 2.13 2dyfB1 PRO 8 HD2 0.00 0.12 0.22 -0.04 3.68 3.98 2dyfB1 PRO 8 HD3 0.00 0.22 0.19 -0.04 3.65 4.02 2dyfB1 ARG 9 H 0.00 0.22 -0.08 -0.55 8.46 8.05 2dyfB1 ARG 9 HA 0.00 0.23 0.46 -0.75 4.34 4.28 2dyfB1 ARG 9 HB2 0.00 -0.04 -0.09 -0.04 1.90 1.73 2dyfB1 ARG 9 HB3 0.00 0.00 0.03 -0.04 1.80 1.79 2dyfB1 ARG 9 HG2 0.00 0.23 -0.21 -0.04 1.67 1.65 2dyfB1 ARG 9 HG3 0.00 -0.04 -0.06 -0.04 1.67 1.53 2dyfB1 ARG 9 HD2 0.00 0.02 0.09 -0.04 3.22 3.30 2dyfB1 ARG 9 HD3 0.00 -0.00 0.03 -0.04 3.22 3.21