============================================================================= 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 -7.130 12.050 3.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x8sB1 HIS 32 HA 0.00 -0.10 0.22 -0.75 4.63 4.00 1x8sB1 HIS 32 HB2 0.00 -0.03 0.04 -0.04 3.26 3.23 1x8sB1 HIS 32 HB3 0.00 0.05 -0.07 -0.04 3.20 3.14 1x8sB1 HIS 32 HD2 0.00 -0.01 0.01 -0.04 6.97 6.93 1x8sB1 HIS 32 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 1x8sB1 ARG 33 H 0.07 0.06 0.10 -0.55 8.46 8.14 1x8sB1 ARG 33 HA 0.03 0.13 0.77 -0.75 4.34 4.52 1x8sB1 ARG 33 HB2 0.02 0.03 0.06 -0.04 1.90 1.97 1x8sB1 ARG 33 HB3 0.02 0.00 0.08 -0.04 1.80 1.86 1x8sB1 ARG 33 HG2 0.03 -0.03 0.10 -0.04 1.67 1.73 1x8sB1 ARG 33 HG3 0.03 0.00 -0.09 -0.04 1.67 1.57 1x8sB1 ARG 33 HD2 0.01 0.01 -0.00 -0.04 3.22 3.20 1x8sB1 ARG 33 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 1x8sB1 GLU 34 H 0.02 0.17 0.19 -0.55 8.60 8.43 1x8sB1 GLU 34 HA 0.02 0.21 0.93 -0.75 4.29 4.69 1x8sB1 GLU 34 HB2 0.01 -0.01 0.05 -0.04 2.09 2.10 1x8sB1 GLU 34 HB3 0.02 0.07 -0.15 -0.04 1.99 1.88 1x8sB1 GLU 34 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 1x8sB1 GLU 34 HG3 0.01 -0.03 -0.30 -0.04 2.34 1.99 1x8sB1 MET 35 H 0.00 0.29 0.18 -0.55 8.47 8.40 1x8sB1 MET 35 HA 0.01 0.12 0.71 -0.75 4.52 4.60 1x8sB1 MET 35 HB2 0.00 -0.02 -0.05 -0.04 2.15 2.05 1x8sB1 MET 35 HB3 0.00 0.04 -0.05 -0.04 2.03 1.98 1x8sB1 MET 35 HG2 0.01 0.06 0.10 -0.04 2.63 2.75 1x8sB1 MET 35 HG3 0.01 0.00 -0.37 -0.04 2.56 2.15 1x8sB1 MET 35 HE3 0.00 0.00 -0.01 -0.04 2.10 2.06 1x8sB1 ALA 36 H 0.00 0.17 0.13 -0.55 8.40 8.15 1x8sB1 ALA 36 HA 0.00 0.13 0.55 -0.75 4.34 4.27 1x8sB1 ALA 36 HB3 0.00 0.02 -0.03 -0.04 1.41 1.36 1x8sB1 VAL 37 H -0.00 0.23 0.11 -0.55 8.24 8.03 1x8sB1 VAL 37 HA -0.00 0.11 0.87 -0.75 4.13 4.35 1x8sB1 VAL 37 HB -0.00 0.02 0.18 -0.04 2.12 2.28 1x8sB1 VAL 37 HG13 -0.00 0.00 -0.07 -0.04 0.97 0.87 1x8sB1 VAL 37 HG23 -0.00 0.02 -0.05 -0.04 0.95 0.87 1x8sB1 ASP 38 H 0.00 0.16 0.03 -0.55 8.40 8.04 1x8sB1 ASP 38 HA 0.00 -0.00 0.33 -0.75 4.63 4.21 1x8sB1 ASP 38 HB2 -0.00 -0.04 -0.04 -0.04 2.71 2.59 1x8sB1 ASP 38 HB3 -0.00 0.11 0.01 -0.04 2.70 2.78 1x8sB1 CYS 39 H 0.00 0.16 -0.01 -0.55 8.50 8.10 1x8sB1 CYS 39 HA 0.00 0.22 0.82 -0.75 4.58 4.86 1x8sB1 CYS 39 HB2 0.00 -0.07 -0.04 -0.04 2.97 2.82 1x8sB1 CYS 39 HB3 0.00 0.08 -0.05 -0.04 2.97 2.96 1x8sB1 PRO 40 HA 0.00 0.14 0.28 -0.51 4.44 4.35 1x8sB1 PRO 40 HB2 0.00 0.03 0.06 -0.04 2.28 2.33 1x8sB1 PRO 40 HB3 0.00 0.03 0.02 -0.04 2.02 2.03 1x8sB1 PRO 40 HG2 0.00 0.03 0.05 -0.04 2.03 2.08 1x8sB1 PRO 40 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 1x8sB1 PRO 40 HD2 0.00 0.10 0.14 -0.04 3.68 3.89 1x8sB1 PRO 40 HD3 0.00 0.19 0.13 -0.04 3.65 3.93