============================================================================= 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 ============================================================================= 3h44D1 ALA 1 HA 0.00 -0.11 0.18 -0.75 4.34 3.66 3h44D1 ALA 1 HB3 0.00 -0.00 0.00 -0.04 1.41 1.37 3h44D1 SER 2 H 0.00 0.03 0.06 -0.55 8.46 8.01 3h44D1 SER 2 HA 0.00 0.04 0.59 -0.75 4.49 4.37 3h44D1 SER 2 HB2 0.00 -0.02 0.12 -0.04 3.95 4.01 3h44D1 SER 2 HB3 0.00 0.00 0.02 -0.04 3.93 3.91 3h44D1 LEU 3 H 0.00 0.07 0.10 -0.55 8.37 8.00 3h44D1 LEU 3 HA 0.00 0.10 0.34 -0.75 4.35 4.03 3h44D1 LEU 3 HB2 0.00 0.03 0.09 -0.04 1.64 1.72 3h44D1 LEU 3 HB3 0.00 -0.02 0.09 -0.04 1.64 1.67 3h44D1 LEU 3 HG 0.00 0.08 -0.24 -0.04 1.64 1.44 3h44D1 LEU 3 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 3h44D1 LEU 3 HD23 0.00 0.00 -0.04 -0.04 0.89 0.81 3h44D1 ALA 4 H 0.00 0.11 0.07 -0.55 8.40 8.03 3h44D1 ALA 4 HA 0.00 0.10 0.08 -0.75 4.34 3.77 3h44D1 ALA 4 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 3h44D1 SER 18 HA 0.00 -0.08 0.22 -0.75 4.49 3.88 3h44D1 SER 18 HB2 0.00 -0.03 0.12 -0.04 3.95 4.00 3h44D1 SER 18 HB3 0.00 0.02 0.02 -0.04 3.93 3.94 3h44D1 ARG 19 H 0.00 0.07 0.06 -0.55 8.46 8.04 3h44D1 ARG 19 HA 0.00 0.18 0.62 -0.75 4.34 4.38 3h44D1 ARG 19 HB2 0.00 0.06 0.02 -0.04 1.90 1.94 3h44D1 ARG 19 HB3 0.00 -0.00 -0.06 -0.04 1.80 1.70 3h44D1 ARG 19 HG2 0.00 -0.25 0.11 -0.04 1.67 1.49 3h44D1 ARG 19 HG3 0.00 0.10 0.02 -0.04 1.67 1.75 3h44D1 ARG 19 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.16 3h44D1 ARG 19 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 3h44D1 GLN 20 H 0.00 -0.06 0.11 -0.55 8.47 7.98 3h44D1 GLN 20 HA 0.00 0.11 0.63 -0.75 4.36 4.35 3h44D1 GLN 20 HB2 0.00 -0.01 0.05 -0.04 2.15 2.15 3h44D1 GLN 20 HB3 0.00 0.14 -0.01 -0.04 2.02 2.11 3h44D1 GLN 20 HG2 0.00 0.07 -0.22 -0.04 2.40 2.21 3h44D1 GLN 20 HG3 0.00 -0.08 0.04 -0.04 2.39 2.31 3h44D1 GLN 20 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 3h44D1 GLN 20 HE22 0.00 -0.04 0.00 -0.04 7.69 7.61 3h44D1 VAL 21 H 0.00 -0.07 0.08 -0.55 8.24 7.70 3h44D1 VAL 21 HA 0.00 0.23 0.31 -0.75 4.13 3.92