============================================================================= 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 ============================================================================= 3iiyB1 ALA 24 HA 0.00 -0.09 0.21 -0.75 4.34 3.71 3iiyB1 ALA 24 HB3 0.00 -0.01 0.05 -0.04 1.41 1.41 3iiyB1 ARG 25 H 0.00 0.09 0.01 -0.55 8.46 8.01 3iiyB1 ARG 25 HA 0.00 0.21 0.75 -0.75 4.34 4.54 3iiyB1 ARG 25 HB2 0.00 -0.01 -0.09 -0.04 1.90 1.76 3iiyB1 ARG 25 HB3 0.00 0.13 0.14 -0.04 1.80 2.03 3iiyB1 ARG 25 HG2 0.00 0.04 -0.15 -0.04 1.67 1.53 3iiyB1 ARG 25 HG3 0.00 -0.10 0.02 -0.04 1.67 1.55 3iiyB1 ARG 25 HD2 0.00 -0.11 -0.19 -0.04 3.22 2.88 3iiyB1 ARG 25 HD3 0.00 0.09 -0.02 -0.04 3.22 3.25 3iiyB1 SER 27 HA 0.00 -0.02 0.28 -0.75 4.49 4.00 3iiyB1 SER 27 HB2 0.00 -0.05 0.04 -0.04 3.95 3.90 3iiyB1 SER 27 HB3 0.00 -0.00 0.08 -0.04 3.93 3.97 3iiyB1 ALA 28 H 0.00 0.07 0.03 -0.55 8.40 7.95 3iiyB1 ALA 28 HA 0.00 -0.06 0.28 -0.75 4.34 3.80 3iiyB1 ALA 28 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 3iiyB1 GLY 29 H 0.00 0.02 0.14 -0.55 8.43 8.04 3iiyB1 GLY 29 HA2 0.00 -0.07 0.36 -0.51 4.01 3.79 3iiyB1 GLY 29 HA3 0.00 0.01 0.46 -0.51 4.01 3.97 3iiyB1 ALA 30 H 0.00 -0.02 0.01 -0.55 8.40 7.85 3iiyB1 ALA 30 HA 0.00 0.23 0.85 -0.75 4.34 4.66 3iiyB1 ALA 30 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 3iiyB1 ALA 31 H 0.00 0.25 0.08 -0.55 8.40 8.18 3iiyB1 ALA 31 HA 0.00 0.14 0.32 -0.75 4.34 4.04 3iiyB1 ALA 31 HB3 0.00 0.05 -0.04 -0.04 1.41 1.38