============================================================================= 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 ============================================================================= 1ltjG1 GLY 1 HA2 0.00 -0.03 0.08 -0.51 4.01 3.56 1ltjG1 GLY 1 HA3 0.00 -0.07 0.18 -0.51 4.01 3.61 1ltjG1 PRO 2 HA 0.00 0.04 0.59 -0.51 4.44 4.56 1ltjG1 PRO 2 HB2 0.00 0.03 0.02 -0.04 2.28 2.28 1ltjG1 PRO 2 HB3 0.00 -0.00 0.08 -0.04 2.02 2.05 1ltjG1 PRO 2 HG2 0.00 -0.01 0.16 -0.04 2.03 2.13 1ltjG1 PRO 2 HG3 0.00 -0.01 0.07 -0.04 2.03 2.06 1ltjG1 PRO 2 HD2 0.00 0.04 0.12 -0.04 3.68 3.80 1ltjG1 PRO 2 HD3 0.00 0.15 0.12 -0.04 3.65 3.89 1ltjG1 ARG 3 H 0.00 0.16 0.21 -0.55 8.46 8.28 1ltjG1 ARG 3 HA 0.00 0.12 0.54 -0.75 4.34 4.24 1ltjG1 ARG 3 HB2 0.00 0.06 0.12 -0.04 1.90 2.03 1ltjG1 ARG 3 HB3 0.00 -0.03 0.03 -0.04 1.80 1.76 1ltjG1 ARG 3 HG2 0.00 -0.05 -0.02 -0.04 1.67 1.56 1ltjG1 ARG 3 HG3 0.00 0.03 0.06 -0.04 1.67 1.72 1ltjG1 ARG 3 HD2 0.00 -0.02 0.00 -0.04 3.22 3.16 1ltjG1 ARG 3 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 1ltjG1 PRO 4 HA 0.00 0.12 0.22 -0.51 4.44 4.27 1ltjG1 PRO 4 HB2 0.00 0.01 0.07 -0.04 2.28 2.31 1ltjG1 PRO 4 HB3 0.00 0.04 0.06 -0.04 2.02 2.09 1ltjG1 PRO 4 HG2 0.00 0.01 0.04 -0.04 2.03 2.04 1ltjG1 PRO 4 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 1ltjG1 PRO 4 HD2 0.00 0.05 0.17 -0.04 3.68 3.87 1ltjG1 PRO 4 HD3 0.00 0.19 0.18 -0.04 3.65 3.98