============================================================================= 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 ============================================================================= 3k2uB1 ALA 392 HA 0.00 -0.05 0.20 -0.75 4.34 3.74 3k2uB1 ALA 392 HB3 0.00 -0.01 0.09 -0.04 1.41 1.44 3k2uB1 CYS 393 H 0.00 0.17 0.14 -0.55 8.50 8.26 3k2uB1 CYS 393 HA 0.00 0.20 0.89 -0.75 4.58 4.92 3k2uB1 CYS 393 HB2 0.00 -0.10 0.13 -0.04 2.97 2.97 3k2uB1 CYS 393 HB3 0.00 0.08 -0.10 -0.04 2.97 2.92 3k2uB1 GLY 394 H 0.00 0.15 0.12 -0.55 8.43 8.16 3k2uB1 GLY 394 HA2 0.00 0.01 0.32 -0.51 4.01 3.84 3k2uB1 GLY 394 HA3 0.00 0.06 0.33 -0.51 4.01 3.89 3k2uB1 ARG 395 H 0.00 0.13 -0.50 -0.55 8.46 7.54 3k2uB1 ARG 395 HA 0.00 0.20 1.04 -0.75 4.34 4.83 3k2uB1 ARG 395 HB2 0.00 0.03 -0.05 -0.04 1.90 1.84 3k2uB1 ARG 395 HB3 0.00 -0.04 -0.10 -0.04 1.80 1.62 3k2uB1 ARG 395 HG2 0.00 -0.03 -0.03 -0.04 1.67 1.58 3k2uB1 ARG 395 HG3 0.00 0.07 -0.07 -0.04 1.67 1.63 3k2uB1 ARG 395 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.11 3k2uB1 ARG 395 HD3 0.00 0.27 -0.07 -0.04 3.22 3.37 3k2uB1 ARG 396 H 0.00 0.19 0.03 -0.55 8.46 8.13 3k2uB1 ARG 396 HA 0.00 0.17 0.37 -0.75 4.34 4.12 3k2uB1 ARG 396 HB2 0.00 0.01 0.08 -0.04 1.90 1.95 3k2uB1 ARG 396 HB3 0.00 0.03 0.05 -0.04 1.80 1.84 3k2uB1 ARG 396 HG2 0.00 0.02 -0.06 -0.04 1.67 1.60 3k2uB1 ARG 396 HG3 0.00 0.00 -0.05 -0.04 1.67 1.58 3k2uB1 ARG 396 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 3k2uB1 ARG 396 HD3 0.00 0.00 0.01 -0.04 3.22 3.19