============================================================================= 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 -17.575 -54.610 -4.419 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3e1iH1 GLY 1 HA2 0.12 -0.09 0.16 -0.51 4.01 3.68 3e1iH1 GLY 1 HA3 0.12 -0.04 0.20 -0.51 4.01 3.78 3e1iH1 HIS 2 H 0.73 -0.00 0.07 -0.55 8.41 8.67 3e1iH1 HIS 2 HA 0.00 0.12 0.60 -0.75 4.63 4.60 3e1iH1 HIS 2 HB2 0.00 -0.01 0.15 -0.04 3.26 3.36 3e1iH1 HIS 2 HB3 0.00 -0.01 0.09 -0.04 3.20 3.23 3e1iH1 HIS 2 HD2 0.00 0.01 -0.11 -0.04 6.97 6.83 3e1iH1 HIS 2 HE1 0.00 0.00 -0.02 -0.04 7.75 7.69 3e1iH1 ARG 3 H 0.04 0.20 0.17 -0.55 8.46 8.31 3e1iH1 ARG 3 HA -0.20 0.13 0.48 -0.75 4.34 3.99 3e1iH1 ARG 3 HB2 -0.03 -0.05 -0.06 -0.04 1.90 1.72 3e1iH1 ARG 3 HB3 -0.04 0.07 -0.04 -0.04 1.80 1.75 3e1iH1 ARG 3 HG2 -0.06 -0.05 0.06 -0.04 1.67 1.58 3e1iH1 ARG 3 HG3 -0.09 0.24 0.16 -0.04 1.67 1.93 3e1iH1 ARG 3 HD2 -0.02 0.00 -0.14 -0.04 3.22 3.02 3e1iH1 ARG 3 HD3 -0.02 -0.05 -0.04 -0.04 3.22 3.07 3e1iH1 PRO 4 HA -0.00 0.09 0.14 -0.51 4.44 4.16 3e1iH1 PRO 4 HB2 -0.02 0.03 0.07 -0.04 2.28 2.32 3e1iH1 PRO 4 HB3 -0.02 0.03 0.06 -0.04 2.02 2.06 3e1iH1 PRO 4 HG2 -0.04 0.04 0.05 -0.04 2.03 2.05 3e1iH1 PRO 4 HG3 -0.06 0.04 0.03 -0.04 2.03 2.00 3e1iH1 PRO 4 HD2 -0.06 0.12 0.11 -0.04 3.68 3.81 3e1iH1 PRO 4 HD3 -0.13 0.16 0.15 -0.04 3.65 3.79