============================================================================= 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 -5.958 3.837 -0.915 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fulA9 ALA 1 HA -0.00 -0.05 0.19 -0.75 4.34 3.73 1fulA9 ALA 1 HB3 -0.00 -0.01 0.01 -0.04 1.41 1.37 1fulA9 CYS 2 H -0.00 0.21 -0.00 -0.55 8.50 8.16 1fulA9 CYS 2 HA 0.00 -0.08 0.82 -0.75 4.58 4.56 1fulA9 CYS 2 HB2 0.01 0.02 -0.10 -0.04 2.97 2.86 1fulA9 CYS 2 HB3 0.00 0.06 0.08 -0.04 2.97 3.07 1fulA9 ASP 3 H -0.01 -0.01 -0.02 -0.55 8.40 7.82 1fulA9 ASP 3 HA -0.03 0.27 0.83 -0.75 4.63 4.95 1fulA9 ASP 3 HB2 -0.01 0.00 0.00 -0.04 2.71 2.66 1fulA9 ASP 3 HB3 -0.02 -0.11 0.11 -0.04 2.70 2.64 1fulA9 CYS 4 H -0.02 0.08 -0.02 -0.55 8.50 8.00 1fulA9 CYS 4 HA -0.10 0.13 0.26 -0.75 4.58 4.12 1fulA9 CYS 4 HB2 -0.12 0.00 -0.38 -0.04 2.97 2.44 1fulA9 CYS 4 HB3 -0.11 0.13 -0.39 -0.04 2.97 2.57 1fulA9 ARG 5 H 0.00 -0.17 -0.10 -0.55 8.46 7.64 1fulA9 ARG 5 HA 0.04 0.20 0.79 -0.75 4.34 4.61 1fulA9 ARG 5 HB2 0.01 -0.14 0.02 -0.04 1.90 1.74 1fulA9 ARG 5 HB3 0.02 0.09 0.02 -0.04 1.80 1.89 1fulA9 ARG 5 HG2 0.02 0.16 0.08 -0.04 1.67 1.89 1fulA9 ARG 5 HG3 0.00 -0.23 -0.63 -0.04 1.67 0.77 1fulA9 ARG 5 HD2 0.01 0.04 -0.00 -0.04 3.22 3.23 1fulA9 ARG 5 HD3 0.01 0.03 -0.03 -0.04 3.22 3.18 1fulA9 GLY 6 H 0.02 -0.18 0.14 -0.55 8.43 7.86 1fulA9 GLY 6 HA2 0.02 0.15 0.55 -0.51 4.01 4.22 1fulA9 GLY 6 HA3 0.02 0.12 0.50 -0.51 4.01 4.13 1fulA9 ASP 7 H 0.02 0.12 0.06 -0.55 8.40 8.06 1fulA9 ASP 7 HA 0.04 0.23 0.67 -0.75 4.63 4.82 1fulA9 ASP 7 HB2 0.03 0.02 0.16 -0.04 2.71 2.88 1fulA9 ASP 7 HB3 0.02 0.02 0.04 -0.04 2.70 2.73 1fulA9 CYS 8 H 0.06 0.15 -0.97 -0.55 8.50 7.19 1fulA9 CYS 8 HA 0.15 0.20 0.55 -0.75 4.58 4.73 1fulA9 CYS 8 HB2 -0.06 0.13 -0.26 -0.04 2.97 2.74 1fulA9 CYS 8 HB3 -0.01 0.15 -0.16 -0.04 2.97 2.91 1fulA9 PHE 9 H -0.29 0.22 0.05 -0.55 8.34 7.77 1fulA9 PHE 9 HA 0.00 0.30 0.66 -0.75 4.62 4.82 1fulA9 PHE 9 HB2 0.00 0.03 -0.07 -0.04 3.15 3.07 1fulA9 PHE 9 HB3 0.00 0.09 -0.29 -0.04 3.06 2.81 1fulA9 PHE 9 HD2 0.00 -0.02 -0.11 -0.04 7.28 7.11 1fulA9 PHE 9 HE2 0.00 0.01 0.02 -0.04 7.38 7.37 1fulA9 PHE 9 HZ 0.00 0.02 0.02 -0.04 7.32 7.33 1fulA9 CYS 10 H 0.06 0.48 0.19 -0.55 8.50 8.68 1fulA9 CYS 10 HA -0.11 0.03 0.51 -0.75 4.58 4.26 1fulA9 CYS 10 HB2 0.01 0.23 0.28 -0.04 2.97 3.45 1fulA9 CYS 10 HB3 0.01 0.00 0.29 -0.04 2.97 3.23 1fulA9 GLY 11 H -0.05 0.52 -0.28 -0.55 8.43 8.07 1fulA9 GLY 11 HA2 0.11 0.18 0.49 -0.51 4.01 4.28 1fulA9 GLY 11 HA3 0.29 0.03 0.12 -0.51 4.01 3.94