============================================================================= 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 0.900 190.650 -8.237-115.258 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ghgP1 GLY 1 HA2 0.05 -0.05 0.17 -0.51 4.01 3.67 3ghgP1 GLY 1 HA3 0.01 -0.09 0.23 -0.51 4.01 3.64 3ghgP1 HIS 2 H -0.27 0.14 0.14 -0.55 8.41 7.87 3ghgP1 HIS 2 HA 0.00 0.20 0.87 -0.75 4.63 4.94 3ghgP1 HIS 2 HB2 0.00 -0.04 0.02 -0.04 3.26 3.20 3ghgP1 HIS 2 HB3 0.00 0.03 -0.09 -0.04 3.20 3.10 3ghgP1 HIS 2 HD2 0.00 -0.02 -0.19 -0.04 6.97 6.72 3ghgP1 HIS 2 HE1 0.00 0.00 -0.00 -0.04 7.75 7.71 3ghgP1 ARG 3 H 0.10 0.18 0.04 -0.55 8.46 8.23 3ghgP1 ARG 3 HA -0.04 0.21 0.87 -0.75 4.34 4.64 3ghgP1 ARG 3 HB2 0.02 -0.01 0.17 -0.04 1.90 2.04 3ghgP1 ARG 3 HB3 -0.00 -0.01 0.05 -0.04 1.80 1.80 3ghgP1 ARG 3 HG2 -0.00 -0.03 -0.36 -0.04 1.67 1.24 3ghgP1 ARG 3 HG3 -0.00 -0.01 -0.06 -0.04 1.67 1.55 3ghgP1 ARG 3 HD2 -0.03 -0.05 -0.01 -0.04 3.22 3.09 3ghgP1 ARG 3 HD3 -0.07 0.29 -0.11 -0.04 3.22 3.30 3ghgP1 PRO 4 HA 0.07 0.11 0.27 -0.51 4.44 4.37 3ghgP1 PRO 4 HB2 0.04 0.04 0.06 -0.04 2.28 2.38 3ghgP1 PRO 4 HB3 0.10 0.02 0.04 -0.04 2.02 2.14 3ghgP1 PRO 4 HG2 0.02 0.04 0.02 -0.04 2.03 2.07 3ghgP1 PRO 4 HG3 0.05 0.04 0.03 -0.04 2.03 2.11 3ghgP1 PRO 4 HD2 -0.03 0.15 0.12 -0.04 3.68 3.89 3ghgP1 PRO 4 HD3 0.09 0.11 -0.06 -0.04 3.65 3.76