============================================================================= 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 ============================================================================= 3hdiC1 ALA 4 HA 0.00 -0.05 0.16 -0.75 4.34 3.70 3hdiC1 ALA 4 HB3 0.00 -0.02 0.03 -0.04 1.41 1.38 3hdiC1 ALA 5 H 0.00 0.20 0.15 -0.55 8.40 8.20 3hdiC1 ALA 5 HA 0.00 0.18 0.85 -0.75 4.34 4.62 3hdiC1 ALA 5 HB3 0.00 0.01 0.00 -0.04 1.41 1.38 3hdiC1 ALA 6 H 0.00 0.18 0.03 -0.55 8.40 8.06 3hdiC1 ALA 6 HA 0.00 0.25 0.88 -0.75 4.34 4.71 3hdiC1 ALA 6 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 3hdiC1 ALA 7 H 0.00 0.20 -0.26 -0.55 8.40 7.79 3hdiC1 ALA 7 HA 0.00 0.04 0.66 -0.75 4.34 4.29 3hdiC1 ALA 7 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 3hdiC1 ALA 8 H 0.00 0.12 0.09 -0.55 8.40 8.06 3hdiC1 ALA 8 HA 0.00 0.08 0.34 -0.75 4.34 4.01 3hdiC1 ALA 8 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 3hdiC1 ALA 9 H 0.00 0.06 -0.00 -0.55 8.40 7.91 3hdiC1 ALA 9 HA 0.00 0.24 0.79 -0.75 4.34 4.62 3hdiC1 ALA 9 HB3 0.00 -0.01 0.12 -0.04 1.41 1.48 3hdiC1 ALA 10 H 0.00 0.10 0.10 -0.55 8.40 8.05 3hdiC1 ALA 10 HA 0.00 0.02 0.43 -0.75 4.34 4.03 3hdiC1 ALA 10 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 3hdiC1 ALA 11 H 0.00 0.08 0.18 -0.55 8.40 8.12 3hdiC1 ALA 11 HA 0.00 0.02 0.40 -0.75 4.34 4.01 3hdiC1 ALA 11 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 3hdiC1 ALA 12 H 0.00 -0.02 0.19 -0.55 8.40 8.02 3hdiC1 ALA 12 HA 0.00 0.07 0.38 -0.75 4.34 4.04 3hdiC1 ALA 12 HB3 0.00 0.06 0.01 -0.04 1.41 1.44 3hdiC1 ALA 13 H 0.00 -0.08 0.20 -0.55 8.40 7.97 3hdiC1 ALA 13 HA 0.00 0.25 0.72 -0.75 4.34 4.55 3hdiC1 ALA 13 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 3hdiC1 ALA 14 H 0.00 -0.08 0.06 -0.55 8.40 7.83 3hdiC1 ALA 14 HA 0.00 0.12 0.48 -0.75 4.34 4.19 3hdiC1 ALA 14 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 3hdiC1 ALA 15 H 0.00 0.05 0.13 -0.55 8.40 8.04 3hdiC1 ALA 15 HA 0.00 0.17 0.58 -0.75 4.34 4.34 3hdiC1 ALA 15 HB3 0.00 -0.02 0.13 -0.04 1.41 1.47 3hdiC1 ALA 16 H 0.00 0.07 0.12 -0.55 8.40 8.04 3hdiC1 ALA 16 HA 0.00 0.29 0.88 -0.75 4.34 4.75 3hdiC1 ALA 16 HB3 0.00 -0.01 0.02 -0.04 1.41 1.38 3hdiC1 ALA 17 H 0.00 0.15 0.02 -0.55 8.40 8.03 3hdiC1 ALA 17 HA 0.00 0.15 0.27 -0.75 4.34 4.00 3hdiC1 ALA 17 HB3 0.00 0.03 0.06 -0.04 1.41 1.46