============================================================================= 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 ============================================================================= 1m1jG1 GLY 1 HA2 0.00 -0.09 0.13 -0.51 4.01 3.54 1m1jG1 GLY 1 HA3 0.00 -0.03 0.21 -0.51 4.01 3.68 1m1jG1 PRO 2 HA 0.00 0.11 0.61 -0.51 4.44 4.65 1m1jG1 PRO 2 HB2 0.00 0.02 -0.06 -0.04 2.28 2.20 1m1jG1 PRO 2 HB3 0.00 0.00 0.12 -0.04 2.02 2.10 1m1jG1 PRO 2 HG2 0.00 0.01 0.02 -0.04 2.03 2.02 1m1jG1 PRO 2 HG3 0.00 0.03 -0.01 -0.04 2.03 2.01 1m1jG1 PRO 2 HD2 0.00 0.08 0.11 -0.04 3.68 3.83 1m1jG1 PRO 2 HD3 0.00 0.07 0.15 -0.04 3.65 3.83 1m1jG1 ARG 3 H 0.00 0.19 0.19 -0.55 8.46 8.29 1m1jG1 ARG 3 HA 0.00 0.21 0.82 -0.75 4.34 4.61 1m1jG1 ARG 3 HB2 0.00 -0.06 0.08 -0.04 1.90 1.87 1m1jG1 ARG 3 HB3 0.00 0.08 0.02 -0.04 1.80 1.86 1m1jG1 ARG 3 HG2 0.00 0.02 -0.23 -0.04 1.67 1.42 1m1jG1 ARG 3 HG3 0.00 -0.05 -0.03 -0.04 1.67 1.55 1m1jG1 ARG 3 HD2 0.00 -0.07 -0.01 -0.04 3.22 3.10 1m1jG1 ARG 3 HD3 0.00 0.00 0.09 -0.04 3.22 3.27 1m1jG1 PRO 4 HA 0.00 0.12 0.29 -0.51 4.44 4.34 1m1jG1 PRO 4 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 1m1jG1 PRO 4 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 1m1jG1 PRO 4 HG2 0.00 0.03 0.04 -0.04 2.03 2.06 1m1jG1 PRO 4 HG3 0.00 0.05 -0.02 -0.04 2.03 2.02 1m1jG1 PRO 4 HD2 0.00 0.09 0.14 -0.04 3.68 3.87 1m1jG1 PRO 4 HD3 0.00 0.20 0.10 -0.04 3.65 3.90