============================================================================= 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 -23.819 -36.696 8.720 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n73H1 GLY 1 HA2 0.02 -0.04 0.22 -0.51 4.01 3.71 1n73H1 GLY 1 HA3 0.09 -0.07 0.15 -0.51 4.01 3.66 1n73H1 HIS 2 H 0.49 0.09 0.05 -0.55 8.41 8.49 1n73H1 HIS 2 HA 0.00 0.09 0.50 -0.75 4.63 4.47 1n73H1 HIS 2 HB2 0.00 -0.13 0.23 -0.04 3.26 3.32 1n73H1 HIS 2 HB3 0.00 -0.02 0.10 -0.04 3.20 3.24 1n73H1 HIS 2 HD2 0.00 0.12 -0.08 -0.04 6.97 6.96 1n73H1 HIS 2 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 1n73H1 ARG 3 H 0.11 0.18 0.18 -0.55 8.46 8.38 1n73H1 ARG 3 HA -0.12 0.24 0.83 -0.75 4.34 4.54 1n73H1 ARG 3 HB2 0.01 -0.05 0.03 -0.04 1.90 1.85 1n73H1 ARG 3 HB3 -0.01 -0.02 0.02 -0.04 1.80 1.75 1n73H1 ARG 3 HG2 -0.01 0.00 -0.42 -0.04 1.67 1.21 1n73H1 ARG 3 HG3 -0.01 -0.04 -0.06 -0.04 1.67 1.52 1n73H1 ARG 3 HD2 -0.04 -0.07 0.05 -0.04 3.22 3.12 1n73H1 ARG 3 HD3 -0.07 0.30 0.12 -0.04 3.22 3.53 1n73H1 PRO 4 HA 0.01 0.09 0.17 -0.51 4.44 4.20 1n73H1 PRO 4 HB2 -0.01 0.02 0.06 -0.04 2.28 2.32 1n73H1 PRO 4 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 1n73H1 PRO 4 HG2 -0.03 0.04 0.06 -0.04 2.03 2.06 1n73H1 PRO 4 HG3 -0.04 0.05 0.04 -0.04 2.03 2.04 1n73H1 PRO 4 HD2 -0.03 0.10 0.13 -0.04 3.68 3.84 1n73H1 PRO 4 HD3 -0.08 0.20 0.18 -0.04 3.65 3.91