============================================================================= 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. PHE 9 1.000 -6.593 2.277 0.530 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fulA8 ALA 1 HA -0.00 -0.00 0.17 -0.75 4.34 3.75 1fulA8 ALA 1 HB3 -0.00 -0.01 -0.04 -0.04 1.41 1.32 1fulA8 CYS 2 H -0.00 0.22 -0.01 -0.55 8.50 8.16 1fulA8 CYS 2 HA 0.00 -0.06 0.90 -0.75 4.58 4.66 1fulA8 CYS 2 HB2 0.00 -0.00 -0.08 -0.04 2.97 2.85 1fulA8 CYS 2 HB3 -0.00 0.06 0.12 -0.04 2.97 3.11 1fulA8 ASP 3 H -0.01 0.03 -0.04 -0.55 8.40 7.83 1fulA8 ASP 3 HA -0.03 0.25 0.77 -0.75 4.63 4.86 1fulA8 ASP 3 HB2 -0.01 0.04 -0.02 -0.04 2.71 2.68 1fulA8 ASP 3 HB3 -0.02 -0.18 0.14 -0.04 2.70 2.61 1fulA8 CYS 4 H -0.02 0.04 0.02 -0.55 8.50 7.99 1fulA8 CYS 4 HA -0.09 0.14 0.24 -0.75 4.58 4.12 1fulA8 CYS 4 HB2 -0.09 0.02 -0.23 -0.04 2.97 2.62 1fulA8 CYS 4 HB3 -0.09 0.18 -0.39 -0.04 2.97 2.63 1fulA8 ARG 5 H 0.00 -0.18 -0.01 -0.55 8.46 7.72 1fulA8 ARG 5 HA 0.04 0.23 0.84 -0.75 4.34 4.70 1fulA8 ARG 5 HB2 0.01 -0.14 0.04 -0.04 1.90 1.77 1fulA8 ARG 5 HB3 0.02 0.09 0.01 -0.04 1.80 1.87 1fulA8 ARG 5 HG2 0.01 0.04 -0.00 -0.04 1.67 1.68 1fulA8 ARG 5 HG3 0.02 0.25 -0.00 -0.04 1.67 1.90 1fulA8 ARG 5 HD2 0.00 0.08 -0.13 -0.04 3.22 3.14 1fulA8 ARG 5 HD3 -0.00 -0.37 -0.31 -0.04 3.22 2.49 1fulA8 GLY 6 H 0.01 -0.17 0.17 -0.55 8.43 7.90 1fulA8 GLY 6 HA2 0.02 0.15 0.54 -0.51 4.01 4.22 1fulA8 GLY 6 HA3 0.02 0.10 0.47 -0.51 4.01 4.09 1fulA8 ASP 7 H 0.02 0.10 0.05 -0.55 8.40 8.02 1fulA8 ASP 7 HA 0.04 0.22 0.65 -0.75 4.63 4.79 1fulA8 ASP 7 HB2 0.03 0.02 0.16 -0.04 2.71 2.88 1fulA8 ASP 7 HB3 0.02 0.01 0.04 -0.04 2.70 2.73 1fulA8 CYS 8 H 0.06 0.11 -0.99 -0.55 8.50 7.14 1fulA8 CYS 8 HA 0.15 0.22 0.59 -0.75 4.58 4.79 1fulA8 CYS 8 HB2 -0.08 0.05 -0.27 -0.04 2.97 2.63 1fulA8 CYS 8 HB3 -0.03 0.15 -0.16 -0.04 2.97 2.88 1fulA8 PHE 9 H -0.42 0.24 0.01 -0.55 8.34 7.62 1fulA8 PHE 9 HA 0.00 0.28 0.74 -0.75 4.62 4.89 1fulA8 PHE 9 HB2 0.00 -0.07 0.00 -0.04 3.15 3.04 1fulA8 PHE 9 HB3 0.00 0.10 -0.24 -0.04 3.06 2.88 1fulA8 PHE 9 HD2 0.00 -0.05 -0.15 -0.04 7.28 7.04 1fulA8 PHE 9 HE2 0.00 0.02 -0.02 -0.04 7.38 7.34 1fulA8 PHE 9 HZ 0.00 0.01 -0.00 -0.04 7.32 7.28 1fulA8 CYS 10 H 0.05 0.51 0.28 -0.55 8.50 8.80 1fulA8 CYS 10 HA -0.09 0.02 0.49 -0.75 4.58 4.25 1fulA8 CYS 10 HB2 0.01 0.13 0.22 -0.04 2.97 3.28 1fulA8 CYS 10 HB3 0.01 0.13 -0.02 -0.04 2.97 3.05 1fulA8 GLY 11 H 0.18 -0.06 -0.42 -0.55 8.43 7.58 1fulA8 GLY 11 HA2 0.19 0.03 0.11 -0.51 4.01 3.83 1fulA8 GLY 11 HA3 0.13 0.16 0.29 -0.51 4.01 4.09