============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 2 0.900 85.023 31.531 73.943 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ltjJ1 GLY 1 HA2 0.11 -0.07 0.17 -0.51 4.01 3.70 1ltjJ1 GLY 1 HA3 0.07 -0.02 0.17 -0.51 4.01 3.71 1ltjJ1 HIS 2 H 0.38 0.06 0.11 -0.55 8.41 8.41 1ltjJ1 HIS 2 HA 0.00 0.27 0.96 -0.75 4.63 5.11 1ltjJ1 HIS 2 HB2 0.00 -0.06 0.06 -0.04 3.26 3.22 1ltjJ1 HIS 2 HB3 0.00 0.03 -0.05 -0.04 3.20 3.13 1ltjJ1 HIS 2 HD2 0.00 0.00 -0.13 -0.04 6.97 6.80 1ltjJ1 HIS 2 HE1 0.00 0.00 0.00 -0.04 7.75 7.71 1ltjJ1 ARG 3 H 0.05 0.17 0.02 -0.55 8.46 8.15 1ltjJ1 ARG 3 HA -0.16 0.22 0.90 -0.75 4.34 4.54 1ltjJ1 ARG 3 HB2 -0.01 -0.00 0.18 -0.04 1.90 2.03 1ltjJ1 ARG 3 HB3 -0.04 -0.00 0.10 -0.04 1.80 1.82 1ltjJ1 ARG 3 HG2 -0.02 -0.00 -0.31 -0.04 1.67 1.30 1ltjJ1 ARG 3 HG3 -0.02 -0.01 -0.04 -0.04 1.67 1.56 1ltjJ1 ARG 3 HD2 -0.05 -0.05 -0.00 -0.04 3.22 3.08 1ltjJ1 ARG 3 HD3 -0.08 0.22 -0.02 -0.04 3.22 3.29 1ltjJ1 PRO 4 HA 0.05 0.11 0.28 -0.51 4.44 4.37 1ltjJ1 PRO 4 HB2 0.03 0.04 0.06 -0.04 2.28 2.36 1ltjJ1 PRO 4 HB3 0.13 0.01 0.03 -0.04 2.02 2.15 1ltjJ1 PRO 4 HG2 -0.08 0.04 0.01 -0.04 2.03 1.97 1ltjJ1 PRO 4 HG3 -0.09 0.04 0.01 -0.04 2.03 1.95 1ltjJ1 PRO 4 HD2 -0.30 0.18 0.06 -0.04 3.68 3.58 1ltjJ1 PRO 4 HD3 -0.94 0.07 -0.17 -0.04 3.65 2.57