============================================================================= 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 ============================================================================= 3h44C1 ALA 1 HA 0.00 -0.12 0.19 -0.75 4.34 3.66 3h44C1 ALA 1 HB3 0.00 0.00 0.00 -0.04 1.41 1.37 3h44C1 SER 2 H 0.00 0.02 0.07 -0.55 8.46 8.01 3h44C1 SER 2 HA 0.00 0.04 0.58 -0.75 4.49 4.37 3h44C1 SER 2 HB2 0.00 -0.04 0.12 -0.04 3.95 3.99 3h44C1 SER 2 HB3 0.00 0.03 -0.03 -0.04 3.93 3.89 3h44C1 LEU 3 H 0.00 0.07 0.09 -0.55 8.37 7.98 3h44C1 LEU 3 HA 0.00 0.10 0.54 -0.75 4.35 4.24 3h44C1 LEU 3 HB2 0.00 0.02 0.09 -0.04 1.64 1.70 3h44C1 LEU 3 HB3 0.00 -0.03 0.07 -0.04 1.64 1.63 3h44C1 LEU 3 HG 0.00 -0.14 0.11 -0.04 1.64 1.57 3h44C1 LEU 3 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 3h44C1 LEU 3 HD23 0.00 -0.00 -0.11 -0.04 0.89 0.73 3h44C1 ALA 4 H 0.00 0.14 0.05 -0.55 8.40 8.04 3h44C1 ALA 4 HA 0.00 0.20 0.44 -0.75 4.34 4.22 3h44C1 ALA 4 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 3h44C1 LYS 16 HA 0.00 -0.03 0.26 -0.75 4.32 3.81 3h44C1 LYS 16 HB2 0.00 0.00 0.15 -0.04 1.87 1.98 3h44C1 LYS 16 HB3 0.00 0.00 0.46 -0.04 1.79 2.21 3h44C1 LYS 16 HG2 0.00 -0.02 0.05 -0.04 1.46 1.45 3h44C1 LYS 16 HG3 0.00 0.01 -0.06 -0.04 1.46 1.37 3h44C1 LYS 16 HD2 0.00 0.01 -0.09 -0.04 1.69 1.57 3h44C1 LYS 16 HD3 0.00 -0.00 0.15 -0.04 1.68 1.79 3h44C1 LYS 16 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 3h44C1 LYS 16 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 3h44C1 ARG 17 H 0.00 0.19 -0.03 -0.55 8.46 8.07 3h44C1 ARG 17 HA 0.00 0.08 0.72 -0.75 4.34 4.39 3h44C1 ARG 17 HB2 0.00 0.02 -0.04 -0.04 1.90 1.84 3h44C1 ARG 17 HB3 0.00 0.06 -0.21 -0.04 1.80 1.60 3h44C1 ARG 17 HG2 0.00 -0.08 0.06 -0.04 1.67 1.61 3h44C1 ARG 17 HG3 0.00 0.00 0.11 -0.04 1.67 1.74 3h44C1 ARG 17 HD2 0.00 0.02 -0.06 -0.04 3.22 3.14 3h44C1 ARG 17 HD3 0.00 0.00 0.03 -0.04 3.22 3.21 3h44C1 SER 18 H 0.00 0.13 0.13 -0.55 8.46 8.18 3h44C1 SER 18 HA 0.00 0.03 0.46 -0.75 4.49 4.23 3h44C1 SER 18 HB2 0.00 -0.00 0.13 -0.04 3.95 4.04 3h44C1 SER 18 HB3 0.00 0.03 0.03 -0.04 3.93 3.95 3h44C1 ARG 19 H 0.00 0.06 0.16 -0.55 8.46 8.13 3h44C1 ARG 19 HA 0.00 0.18 0.68 -0.75 4.34 4.45 3h44C1 ARG 19 HB2 0.00 0.13 -0.02 -0.04 1.90 1.97 3h44C1 ARG 19 HB3 0.00 0.03 0.12 -0.04 1.80 1.91 3h44C1 ARG 19 HG2 0.00 -0.34 0.22 -0.04 1.67 1.51 3h44C1 ARG 19 HG3 0.00 0.03 0.02 -0.04 1.67 1.67 3h44C1 ARG 19 HD2 0.00 0.10 0.09 -0.04 3.22 3.36 3h44C1 ARG 19 HD3 0.00 -0.05 0.05 -0.04 3.22 3.18 3h44C1 GLN 20 H 0.00 0.24 0.19 -0.55 8.47 8.35 3h44C1 GLN 20 HA 0.00 0.09 0.08 -0.75 4.36 3.78 3h44C1 GLN 20 HB2 0.00 -0.09 0.14 -0.04 2.15 2.16 3h44C1 GLN 20 HB3 0.00 0.08 0.26 -0.04 2.02 2.32 3h44C1 GLN 20 HG2 0.00 0.05 -0.35 -0.04 2.40 2.05 3h44C1 GLN 20 HG3 0.00 -0.02 -0.04 -0.04 2.39 2.29 3h44C1 GLN 20 HE21 0.00 0.00 -0.00 -0.04 6.97 6.93 3h44C1 GLN 20 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 3h44C1 VAL 21 H 0.00 0.12 0.04 -0.55 8.24 7.85 3h44C1 VAL 21 HA 0.00 0.05 0.17 -0.75 4.13 3.60