============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 2 0.900 -4.373 -3.082 11.309 -99.200 -91.000 TRP 3 1.040 2.446 2.722 10.653 -99.200 -91.000 TRP6 3 1.020 2.941 2.934 8.317 -99.200 -91.000 HIS 9 0.900 2.028 -3.596 5.397 -99.200 -91.000 TRP 10 1.040 -1.395 3.837 6.501 -99.200 -91.000 TRP6 10 1.020 -2.476 4.304 8.590 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mpvA8 CYS 23 H 0.09 0.22 0.15 -0.55 8.50 8.41 1mpvA8 CYS 23 HA 0.18 0.03 0.28 -0.75 4.58 4.32 1mpvA8 CYS 23 HB2 0.08 -0.02 -0.17 -0.04 2.97 2.81 1mpvA8 CYS 23 HB3 0.28 -0.05 -0.35 -0.04 2.97 2.81 1mpvA8 HIS 24 H 0.11 0.64 0.23 -0.55 8.41 8.84 1mpvA8 HIS 24 HA 0.43 0.13 0.77 -0.75 4.63 5.20 1mpvA8 HIS 24 HB2 0.12 0.01 0.05 -0.04 3.26 3.41 1mpvA8 HIS 24 HB3 0.15 0.05 -0.06 -0.04 3.20 3.30 1mpvA8 HIS 24 HD2 -0.00 0.02 -0.25 -0.04 6.97 6.69 1mpvA8 HIS 24 HE1 0.03 0.00 -0.02 -0.04 7.75 7.71 1mpvA8 TRP 25 H 0.13 0.19 0.11 -0.55 7.97 7.85 1mpvA8 TRP 25 HA -0.87 0.09 0.51 -0.75 4.62 3.59 1mpvA8 TRP 25 HB2 -1.76 0.03 0.03 -0.04 3.23 1.48 1mpvA8 TRP 25 HB3 -0.46 0.01 0.17 -0.04 3.23 2.90 1mpvA8 TRP 25 HD1 -0.21 -0.02 -0.05 -0.04 7.22 6.89 1mpvA8 TRP 25 HE1 -0.16 0.03 -0.07 -0.04 10.20 9.96 1mpvA8 TRP 25 HE3 -2.14 -0.05 -0.35 -0.04 7.59 5.01 1mpvA8 TRP 25 HZ2 -0.12 0.05 -0.09 -0.04 7.44 7.24 1mpvA8 TRP 25 HZ3 -0.21 -0.04 -0.21 -0.04 7.13 6.63 1mpvA8 TRP 25 HH2 -0.07 0.15 -0.21 -0.04 7.19 7.01 1mpvA8 ASP 26 H -0.58 0.61 0.41 -0.55 8.40 8.30 1mpvA8 ASP 26 HA -0.25 0.10 0.84 -0.75 4.63 4.57 1mpvA8 ASP 26 HB2 -0.11 0.07 0.13 -0.04 2.71 2.75 1mpvA8 ASP 26 HB3 -0.08 0.09 0.26 -0.04 2.70 2.93 1mpvA8 LEU 27 H -0.43 0.34 0.07 -0.55 8.37 7.80 1mpvA8 LEU 27 HA -0.71 0.08 0.38 -0.75 4.35 3.35 1mpvA8 LEU 27 HB2 0.06 0.04 0.07 -0.04 1.64 1.76 1mpvA8 LEU 27 HB3 -0.08 -0.00 0.08 -0.04 1.64 1.60 1mpvA8 LEU 27 HG 0.12 0.02 0.04 -0.04 1.64 1.78 1mpvA8 LEU 27 HD13 0.21 0.01 -0.01 -0.04 0.93 1.09 1mpvA8 LEU 27 HD23 -0.01 0.02 -0.18 -0.04 0.89 0.67 1mpvA8 LEU 28 H -0.23 0.03 -0.18 -0.55 8.37 7.45 1mpvA8 LEU 28 HA -0.12 0.10 0.28 -0.75 4.35 3.86 1mpvA8 LEU 28 HB2 -0.14 -0.08 0.06 -0.04 1.64 1.44 1mpvA8 LEU 28 HB3 -0.11 0.08 -0.02 -0.04 1.64 1.55 1mpvA8 LEU 28 HG -0.06 0.04 0.03 -0.04 1.64 1.60 1mpvA8 LEU 28 HD13 -0.05 0.02 0.01 -0.04 0.93 0.86 1mpvA8 LEU 28 HD23 -0.08 -0.02 0.06 -0.04 0.89 0.81 1mpvA8 VAL 29 H -0.35 -0.01 -0.21 -0.55 8.24 7.13 1mpvA8 VAL 29 HA -0.27 0.16 0.68 -0.75 4.13 3.94 1mpvA8 VAL 29 HB -1.05 -0.03 0.02 -0.04 2.12 1.01 1mpvA8 VAL 29 HG13 -0.53 0.01 -0.09 -0.04 0.97 0.33 1mpvA8 VAL 29 HG23 -0.20 -0.01 -0.05 -0.04 0.95 0.65 1mpvA8 ARG 30 H -0.61 0.17 -0.10 -0.55 8.46 7.36 1mpvA8 ARG 30 HA -0.76 -0.04 0.32 -0.75 4.34 3.10 1mpvA8 ARG 30 HB2 -0.14 0.09 -0.27 -0.04 1.90 1.54 1mpvA8 ARG 30 HB3 -0.12 0.09 0.43 -0.04 1.80 2.16 1mpvA8 ARG 30 HG2 0.31 -0.07 0.06 -0.04 1.67 1.94 1mpvA8 ARG 30 HG3 0.21 -0.02 0.04 -0.04 1.67 1.86 1mpvA8 ARG 30 HD2 0.15 -0.05 0.02 -0.04 3.22 3.29 1mpvA8 ARG 30 HD3 0.04 0.03 0.02 -0.04 3.22 3.27 1mpvA8 HIS 31 H -0.93 0.46 0.21 -0.55 8.41 7.61 1mpvA8 HIS 31 HA -0.16 0.13 0.54 -0.75 4.63 4.37 1mpvA8 HIS 31 HB2 -0.02 0.00 0.05 -0.04 3.26 3.25 1mpvA8 HIS 31 HB3 -0.11 0.16 -0.18 -0.04 3.20 3.03 1mpvA8 HIS 31 HD2 -0.06 0.04 -0.10 -0.04 6.97 6.80 1mpvA8 HIS 31 HE1 -0.18 -0.05 -0.03 -0.04 7.75 7.45 1mpvA8 TRP 32 H 0.35 0.20 0.10 -0.55 7.97 8.08 1mpvA8 TRP 32 HA 0.10 0.08 0.67 -0.75 4.62 4.71 1mpvA8 TRP 32 HB2 0.10 0.02 0.10 -0.04 3.23 3.41 1mpvA8 TRP 32 HB3 0.05 0.01 -0.15 -0.04 3.23 3.10 1mpvA8 TRP 32 HD1 0.30 0.02 -0.03 -0.04 7.22 7.48 1mpvA8 TRP 32 HE1 -0.09 0.04 -0.07 -0.04 10.20 10.04 1mpvA8 TRP 32 HE3 0.13 -0.02 -0.53 -0.04 7.59 7.13 1mpvA8 TRP 32 HZ2 -0.16 0.03 -0.06 -0.04 7.44 7.21 1mpvA8 TRP 32 HZ3 0.14 0.10 -0.18 -0.04 7.13 7.15 1mpvA8 TRP 32 HH2 0.03 0.03 -0.04 -0.04 7.19 7.17 1mpvA8 VAL 33 H -0.19 0.66 0.32 -0.55 8.24 8.48 1mpvA8 VAL 33 HA -0.24 0.12 0.79 -0.75 4.13 4.05 1mpvA8 VAL 33 HB -0.92 0.03 0.24 -0.04 2.12 1.43 1mpvA8 VAL 33 HG13 -0.05 0.01 -0.05 -0.04 0.97 0.83 1mpvA8 VAL 33 HG23 -0.30 0.01 -0.03 -0.04 0.95 0.58 1mpvA8 CYS 34 H -0.04 0.23 0.03 -0.55 8.50 8.17 1mpvA8 CYS 34 HA 0.07 0.14 0.51 -0.75 4.58 4.54 1mpvA8 CYS 34 HB2 0.01 0.03 0.07 -0.04 2.97 3.04 1mpvA8 CYS 34 HB3 0.02 0.05 0.05 -0.04 2.97 3.04