============================================================================= 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 5.285 35.501 -23.159 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n73I1 GLY 1 HA2 0.06 -0.07 0.14 -0.51 4.01 3.64 1n73I1 GLY 1 HA3 0.16 -0.10 0.23 -0.51 4.01 3.78 1n73I1 HIS 2 H 0.72 0.01 0.08 -0.55 8.41 8.67 1n73I1 HIS 2 HA 0.00 0.11 0.54 -0.75 4.63 4.52 1n73I1 HIS 2 HB2 0.00 -0.02 0.16 -0.04 3.26 3.37 1n73I1 HIS 2 HB3 0.00 -0.01 0.10 -0.04 3.20 3.24 1n73I1 HIS 2 HD2 0.00 0.01 -0.04 -0.04 6.97 6.90 1n73I1 HIS 2 HE1 0.00 0.00 -0.01 -0.04 7.75 7.69 1n73I1 ARG 3 H 0.04 0.15 0.19 -0.55 8.46 8.29 1n73I1 ARG 3 HA -0.12 0.25 0.84 -0.75 4.34 4.55 1n73I1 ARG 3 HB2 -0.01 -0.06 0.03 -0.04 1.90 1.82 1n73I1 ARG 3 HB3 -0.03 0.02 0.04 -0.04 1.80 1.79 1n73I1 ARG 3 HG2 -0.00 0.08 -0.38 -0.04 1.67 1.33 1n73I1 ARG 3 HG3 -0.01 -0.04 -0.05 -0.04 1.67 1.53 1n73I1 ARG 3 HD2 -0.03 -0.07 0.02 -0.04 3.22 3.11 1n73I1 ARG 3 HD3 -0.06 0.03 0.16 -0.04 3.22 3.31 1n73I1 PRO 4 HA -0.05 0.11 0.27 -0.51 4.44 4.26 1n73I1 PRO 4 HB2 -0.03 0.02 0.08 -0.04 2.28 2.31 1n73I1 PRO 4 HB3 -0.04 0.03 0.07 -0.04 2.02 2.04 1n73I1 PRO 4 HG2 -0.05 0.04 0.05 -0.04 2.03 2.03 1n73I1 PRO 4 HG3 -0.08 0.05 0.01 -0.04 2.03 1.96 1n73I1 PRO 4 HD2 -0.05 0.11 0.15 -0.04 3.68 3.84 1n73I1 PRO 4 HD3 -0.10 0.19 0.17 -0.04 3.65 3.87