============================================================================= 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 -28.442 -43.400 8.626 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3e1iG1 GLY 1 HA2 0.04 -0.09 0.16 -0.51 4.01 3.62 3e1iG1 GLY 1 HA3 0.03 -0.02 0.17 -0.51 4.01 3.68 3e1iG1 HIS 2 H 0.13 0.02 0.08 -0.55 8.41 8.10 3e1iG1 HIS 2 HA 0.00 0.09 0.54 -0.75 4.63 4.51 3e1iG1 HIS 2 HB2 0.00 -0.00 0.06 -0.04 3.26 3.28 3e1iG1 HIS 2 HB3 0.00 -0.02 0.05 -0.04 3.20 3.19 3e1iG1 HIS 2 HD2 0.00 -0.02 -0.12 -0.04 6.97 6.79 3e1iG1 HIS 2 HE1 0.00 0.03 -0.01 -0.04 7.75 7.72 3e1iG1 ARG 3 H -0.34 0.15 0.09 -0.55 8.46 7.81 3e1iG1 ARG 3 HA -0.21 0.22 0.77 -0.75 4.34 4.37 3e1iG1 ARG 3 HB2 -0.12 -0.06 0.19 -0.04 1.90 1.87 3e1iG1 ARG 3 HB3 -0.11 0.04 0.03 -0.04 1.80 1.73 3e1iG1 ARG 3 HG2 -0.04 0.05 -0.27 -0.04 1.67 1.37 3e1iG1 ARG 3 HG3 -0.04 -0.04 -0.01 -0.04 1.67 1.54 3e1iG1 ARG 3 HD2 -0.05 -0.04 0.01 -0.04 3.22 3.10 3e1iG1 ARG 3 HD3 -0.06 0.12 0.02 -0.04 3.22 3.26 3e1iG1 PRO 4 HA -0.19 0.09 0.14 -0.51 4.44 3.97 3e1iG1 PRO 4 HB2 -0.06 0.03 0.05 -0.04 2.28 2.26 3e1iG1 PRO 4 HB3 -0.02 0.03 0.04 -0.04 2.02 2.02 3e1iG1 PRO 4 HG2 -0.05 0.04 0.01 -0.04 2.03 2.00 3e1iG1 PRO 4 HG3 -0.05 0.02 -0.05 -0.04 2.03 1.90 3e1iG1 PRO 4 HD2 -0.12 0.11 0.07 -0.04 3.68 3.70 3e1iG1 PRO 4 HD3 -0.19 0.28 -0.08 -0.04 3.65 3.62