============================================================================= 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 ============================================================================= 1m1dB1 GLY 12 HA2 0.00 -0.07 0.21 -0.51 4.01 3.64 1m1dB1 GLY 12 HA3 0.00 -0.03 0.11 -0.51 4.01 3.58 1m1dB1 GLY 13 H 0.00 0.20 0.06 -0.55 8.43 8.15 1m1dB1 GLY 13 HA2 0.00 0.20 0.68 -0.51 4.01 4.39 1m1dB1 GLY 13 HA3 0.00 0.00 0.17 -0.51 4.01 3.68 1m1dB1 ALA 15 HA 0.00 -0.08 0.37 -0.75 4.34 3.88 1m1dB1 ALA 15 HB3 0.00 -0.03 -0.19 -0.04 1.41 1.15 1m1dB1 PRO 16 HA 0.00 -0.01 -0.07 -0.51 4.44 3.85 1m1dB1 PRO 16 HB2 0.00 0.09 0.14 -0.04 2.28 2.47 1m1dB1 PRO 16 HB3 0.00 -0.08 0.20 -0.04 2.02 2.10 1m1dB1 PRO 16 HG2 0.00 0.03 0.01 -0.04 2.03 2.03 1m1dB1 PRO 16 HG3 0.00 -0.02 0.16 -0.04 2.03 2.13 1m1dB1 PRO 16 HD2 0.00 0.16 -0.48 -0.04 3.68 3.32 1m1dB1 PRO 16 HD3 0.00 0.36 0.23 -0.04 3.65 4.20 1m1dB1 ARG 17 H 0.00 0.21 0.07 -0.55 8.46 8.18 1m1dB1 ARG 17 HA 0.00 0.04 0.16 -0.75 4.34 3.79 1m1dB1 ARG 17 HB2 0.00 0.06 -0.37 -0.04 1.90 1.55 1m1dB1 ARG 17 HB3 0.00 0.04 0.07 -0.04 1.80 1.87 1m1dB1 ARG 17 HG2 0.00 -0.00 0.04 -0.04 1.67 1.66 1m1dB1 ARG 17 HG3 0.00 -0.00 -0.00 -0.04 1.67 1.62 1m1dB1 ARG 17 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 1m1dB1 ARG 17 HD3 0.00 0.02 -0.02 -0.04 3.22 3.17