============================================================================= 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 1 0.900 17.460 38.285 26.844 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jpxB1 HIS 18 HA 0.00 -0.10 0.20 -0.75 4.63 3.97 3jpxB1 HIS 18 HB2 0.00 -0.04 0.04 -0.04 3.26 3.22 3jpxB1 HIS 18 HB3 0.00 0.09 -0.14 -0.04 3.20 3.11 3jpxB1 HIS 18 HD2 0.00 -0.01 0.02 -0.04 6.97 6.94 3jpxB1 HIS 18 HE1 0.00 -0.01 0.00 -0.04 7.75 7.70 3jpxB1 ARG 19 H -0.01 0.03 -0.01 -0.55 8.46 7.93 3jpxB1 ARG 19 HA 0.03 0.28 0.69 -0.75 4.34 4.59 3jpxB1 ARG 19 HB2 0.01 0.27 0.09 -0.04 1.90 2.23 3jpxB1 ARG 19 HB3 0.00 -0.04 -0.01 -0.04 1.80 1.72 3jpxB1 ARG 19 HG2 -0.04 -0.12 0.04 -0.04 1.67 1.51 3jpxB1 ARG 19 HG3 -0.01 0.02 -0.14 -0.04 1.67 1.50 3jpxB1 ARG 19 HD2 -0.01 0.06 -0.00 -0.04 3.22 3.22 3jpxB1 ARG 19 HD3 -0.03 -0.06 -0.01 -0.04 3.22 3.09 3jpxB1 VAL 21 HA 0.01 -0.08 0.30 -0.75 4.13 3.61 3jpxB1 VAL 21 HB 0.00 -0.03 0.04 -0.04 2.12 2.09 3jpxB1 VAL 21 HG13 0.00 0.07 -0.03 -0.04 0.97 0.97 3jpxB1 VAL 21 HG23 0.01 -0.01 0.06 -0.04 0.95 0.96 3jpxB1 LEU 22 H 0.00 0.05 0.09 -0.55 8.37 7.96 3jpxB1 LEU 22 HA -0.01 0.02 0.50 -0.75 4.35 4.11 3jpxB1 LEU 22 HB2 -0.00 -0.01 0.10 -0.04 1.64 1.68 3jpxB1 LEU 22 HB3 -0.00 0.03 -0.00 -0.04 1.64 1.62 3jpxB1 LEU 22 HG 0.00 -0.01 0.05 -0.04 1.64 1.64 3jpxB1 LEU 22 HD13 0.00 -0.00 0.02 -0.04 0.93 0.90 3jpxB1 LEU 22 HD23 -0.00 0.00 0.00 -0.04 0.89 0.85 3jpxB1 ARG 23 H -0.01 0.04 0.06 -0.55 8.46 8.00 3jpxB1 ARG 23 HA -0.00 0.24 0.26 -0.75 4.34 4.07 3jpxB1 ARG 23 HB2 -0.01 0.01 0.05 -0.04 1.90 1.91 3jpxB1 ARG 23 HB3 -0.01 0.08 0.02 -0.04 1.80 1.85 3jpxB1 ARG 23 HG2 -0.01 -0.02 0.09 -0.04 1.67 1.69 3jpxB1 ARG 23 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.67 3jpxB1 ARG 23 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.17 3jpxB1 ARG 23 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20