============================================================================= 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 ============================================================================= 1d0jJ1 GLY 231 HA2 0.00 -0.02 0.13 -0.51 4.01 3.61 1d0jJ1 GLY 231 HA3 0.00 -0.04 0.17 -0.51 4.01 3.63 1d0jJ1 ALA 232 H 0.00 0.10 0.08 -0.55 8.40 8.03 1d0jJ1 ALA 232 HA 0.00 0.05 0.57 -0.75 4.34 4.21 1d0jJ1 ALA 232 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 1d0jJ1 ALA 233 H 0.00 0.15 0.18 -0.55 8.40 8.18 1d0jJ1 ALA 233 HA 0.00 0.11 0.74 -0.75 4.34 4.43 1d0jJ1 ALA 233 HB3 0.00 0.01 0.03 -0.04 1.41 1.42 1d0jJ1 GLN 234 H 0.00 0.10 0.10 -0.55 8.47 8.12 1d0jJ1 GLN 234 HA 0.00 0.04 0.46 -0.75 4.36 4.11 1d0jJ1 GLN 234 HB2 0.00 -0.02 0.04 -0.04 2.15 2.13 1d0jJ1 GLN 234 HB3 0.00 0.07 0.05 -0.04 2.02 2.10 1d0jJ1 GLN 234 HG2 0.00 0.01 -0.02 -0.04 2.40 2.35 1d0jJ1 GLN 234 HG3 0.00 -0.01 0.05 -0.04 2.39 2.39 1d0jJ1 GLN 234 HE21 0.00 -0.01 0.00 -0.04 6.97 6.92 1d0jJ1 GLN 234 HE22 0.00 -0.00 -0.00 -0.04 7.69 7.64 1d0jJ1 GLU 235 H 0.00 0.06 0.16 -0.55 8.60 8.28 1d0jJ1 GLU 235 HA 0.00 0.01 0.41 -0.75 4.29 3.96 1d0jJ1 GLU 235 HB2 0.00 0.05 0.06 -0.04 2.09 2.16 1d0jJ1 GLU 235 HB3 0.00 -0.02 0.14 -0.04 1.99 2.07 1d0jJ1 GLU 235 HG2 0.00 -0.09 0.11 -0.04 2.34 2.32 1d0jJ1 GLU 235 HG3 0.00 0.10 -0.14 -0.04 2.34 2.26 1d0jJ1 GLU 236 H 0.00 0.05 0.08 -0.55 8.60 8.18 1d0jJ1 GLU 236 HA 0.00 0.16 0.30 -0.75 4.29 4.00