============================================================================= 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 0.900 223.536 -56.963-157.329 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ghgT1 GLY 1 HA2 0.07 -0.06 0.14 -0.51 4.01 3.64 3ghgT1 GLY 1 HA3 0.05 -0.06 0.21 -0.51 4.01 3.70 3ghgT1 HIS 2 H 0.18 0.06 0.11 -0.55 8.41 8.22 3ghgT1 HIS 2 HA 0.00 0.20 0.84 -0.75 4.63 4.92 3ghgT1 HIS 2 HB2 0.00 -0.03 0.05 -0.04 3.26 3.24 3ghgT1 HIS 2 HB3 0.00 -0.01 -0.01 -0.04 3.20 3.15 3ghgT1 HIS 2 HD2 0.00 -0.04 0.09 -0.04 6.97 6.98 3ghgT1 HIS 2 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 3ghgT1 ARG 3 H 0.06 0.14 0.00 -0.55 8.46 8.11 3ghgT1 ARG 3 HA -0.12 0.22 0.72 -0.75 4.34 4.41 3ghgT1 ARG 3 HB2 -0.01 -0.06 0.22 -0.04 1.90 2.01 3ghgT1 ARG 3 HB3 -0.03 0.03 0.09 -0.04 1.80 1.85 3ghgT1 ARG 3 HG2 -0.02 -0.01 -0.39 -0.04 1.67 1.21 3ghgT1 ARG 3 HG3 -0.01 -0.03 -0.04 -0.04 1.67 1.54 3ghgT1 ARG 3 HD2 -0.04 -0.06 -0.02 -0.04 3.22 3.06 3ghgT1 ARG 3 HD3 -0.08 0.13 -0.01 -0.04 3.22 3.23 3ghgT1 PRO 4 HA 0.04 0.16 0.55 -0.51 4.44 4.68 3ghgT1 PRO 4 HB2 0.04 0.04 0.05 -0.04 2.28 2.37 3ghgT1 PRO 4 HB3 0.09 0.03 0.06 -0.04 2.02 2.15 3ghgT1 PRO 4 HG2 0.06 0.05 0.02 -0.04 2.03 2.11 3ghgT1 PRO 4 HG3 0.28 0.03 -0.00 -0.04 2.03 2.30 3ghgT1 PRO 4 HD2 -0.10 0.14 0.02 -0.04 3.68 3.69 3ghgT1 PRO 4 HD3 -0.20 0.10 -0.23 -0.04 3.65 3.28