============================================================================= 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 -4.352 -2.855 11.299 -99.200 -91.000 TRP 3 1.040 2.663 2.593 10.559 -99.200 -91.000 TRP6 3 1.020 3.173 2.952 8.244 -99.200 -91.000 HIS 9 0.900 1.690 -3.551 4.920 -99.200 -91.000 TRP 10 1.040 -1.219 3.934 6.311 -99.200 -91.000 TRP6 10 1.020 -2.108 4.527 8.458 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mpvA20 CYS 23 H 0.08 0.11 0.04 -0.55 8.50 8.18 1mpvA20 CYS 23 HA 0.13 -0.02 -0.11 -0.75 4.58 3.83 1mpvA20 CYS 23 HB2 -0.01 -0.00 0.06 -0.04 2.97 2.98 1mpvA20 CYS 23 HB3 0.07 -0.04 -0.14 -0.04 2.97 2.82 1mpvA20 HIS 24 H 0.00 0.59 0.19 -0.55 8.41 8.65 1mpvA20 HIS 24 HA 0.41 0.14 0.84 -0.75 4.63 5.26 1mpvA20 HIS 24 HB2 0.11 0.02 0.05 -0.04 3.26 3.40 1mpvA20 HIS 24 HB3 0.13 0.03 0.01 -0.04 3.20 3.32 1mpvA20 HIS 24 HD2 -0.03 0.03 -0.28 -0.04 6.97 6.64 1mpvA20 HIS 24 HE1 -0.00 -0.04 -0.01 -0.04 7.75 7.65 1mpvA20 TRP 25 H 0.19 0.18 0.12 -0.55 7.97 7.91 1mpvA20 TRP 25 HA -0.87 0.12 0.51 -0.75 4.62 3.62 1mpvA20 TRP 25 HB2 -1.68 0.03 0.03 -0.04 3.23 1.56 1mpvA20 TRP 25 HB3 -0.43 -0.01 0.15 -0.04 3.23 2.90 1mpvA20 TRP 25 HD1 -0.20 -0.04 -0.11 -0.04 7.22 6.83 1mpvA20 TRP 25 HE1 -0.15 0.03 -0.08 -0.04 10.20 9.96 1mpvA20 TRP 25 HE3 -2.28 -0.04 -0.36 -0.04 7.59 4.88 1mpvA20 TRP 25 HZ2 -0.11 0.06 -0.07 -0.04 7.44 7.28 1mpvA20 TRP 25 HZ3 -0.28 -0.02 -0.22 -0.04 7.13 6.57 1mpvA20 TRP 25 HH2 -0.07 0.13 -0.17 -0.04 7.19 7.03 1mpvA20 ASP 26 H -0.73 0.69 0.40 -0.55 8.40 8.22 1mpvA20 ASP 26 HA -0.20 0.10 0.82 -0.75 4.63 4.59 1mpvA20 ASP 26 HB2 -0.23 0.07 0.13 -0.04 2.71 2.65 1mpvA20 ASP 26 HB3 -0.34 0.07 0.25 -0.04 2.70 2.64 1mpvA20 LEU 27 H -0.25 0.30 0.11 -0.55 8.37 7.99 1mpvA20 LEU 27 HA -0.41 0.09 0.33 -0.75 4.35 3.60 1mpvA20 LEU 27 HB2 0.12 0.05 0.08 -0.04 1.64 1.85 1mpvA20 LEU 27 HB3 -0.02 -0.02 0.10 -0.04 1.64 1.65 1mpvA20 LEU 27 HG 0.03 0.04 -0.15 -0.04 1.64 1.52 1mpvA20 LEU 27 HD13 0.29 0.01 0.02 -0.04 0.93 1.20 1mpvA20 LEU 27 HD23 0.07 0.00 -0.01 -0.04 0.89 0.91 1mpvA20 LEU 28 H -0.15 0.03 -0.15 -0.55 8.37 7.55 1mpvA20 LEU 28 HA -0.07 0.10 0.31 -0.75 4.35 3.94 1mpvA20 LEU 28 HB2 -0.06 0.00 0.09 -0.04 1.64 1.63 1mpvA20 LEU 28 HB3 -0.09 -0.09 0.07 -0.04 1.64 1.50 1mpvA20 LEU 28 HG -0.07 0.05 -0.23 -0.04 1.64 1.35 1mpvA20 LEU 28 HD13 -0.04 0.01 0.02 -0.04 0.93 0.88 1mpvA20 LEU 28 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.80 1mpvA20 VAL 29 H -0.19 -0.00 -0.17 -0.55 8.24 7.33 1mpvA20 VAL 29 HA -0.18 0.16 0.61 -0.75 4.13 3.97 1mpvA20 VAL 29 HB -0.30 -0.05 0.01 -0.04 2.12 1.74 1mpvA20 VAL 29 HG13 -0.58 0.01 -0.10 -0.04 0.97 0.26 1mpvA20 VAL 29 HG23 -0.14 -0.01 -0.06 -0.04 0.95 0.70 1mpvA20 ARG 30 H -0.45 0.17 -0.16 -0.55 8.46 7.46 1mpvA20 ARG 30 HA -1.11 -0.02 0.30 -0.75 4.34 2.76 1mpvA20 ARG 30 HB2 -0.08 0.19 0.29 -0.04 1.90 2.26 1mpvA20 ARG 30 HB3 0.15 -0.09 0.15 -0.04 1.80 1.97 1mpvA20 ARG 30 HG2 0.06 -0.03 0.02 -0.04 1.67 1.67 1mpvA20 ARG 30 HG3 -0.08 0.11 -0.37 -0.04 1.67 1.29 1mpvA20 ARG 30 HD2 0.07 -0.01 -0.02 -0.04 3.22 3.21 1mpvA20 ARG 30 HD3 0.05 0.00 -0.02 -0.04 3.22 3.20 1mpvA20 HIS 31 H -0.95 0.37 0.18 -0.55 8.41 7.46 1mpvA20 HIS 31 HA -0.30 0.13 0.42 -0.75 4.63 4.13 1mpvA20 HIS 31 HB2 -0.06 -0.02 0.07 -0.04 3.26 3.21 1mpvA20 HIS 31 HB3 -0.16 0.18 -0.15 -0.04 3.20 3.02 1mpvA20 HIS 31 HD2 -0.43 -0.06 0.00 -0.04 6.97 6.43 1mpvA20 HIS 31 HE1 -0.08 0.01 -0.07 -0.04 7.75 7.57 1mpvA20 TRP 32 H 0.24 0.21 0.08 -0.55 7.97 7.95 1mpvA20 TRP 32 HA -0.03 0.12 0.59 -0.75 4.62 4.54 1mpvA20 TRP 32 HB2 0.06 0.01 0.10 -0.04 3.23 3.36 1mpvA20 TRP 32 HB3 0.02 0.01 -0.17 -0.04 3.23 3.05 1mpvA20 TRP 32 HD1 0.28 0.02 -0.03 -0.04 7.22 7.45 1mpvA20 TRP 32 HE1 0.02 0.03 -0.08 -0.04 10.20 10.14 1mpvA20 TRP 32 HE3 0.10 -0.03 -0.70 -0.04 7.59 6.93 1mpvA20 TRP 32 HZ2 -0.17 0.02 -0.05 -0.04 7.44 7.19 1mpvA20 TRP 32 HZ3 0.13 0.06 -0.00 -0.04 7.13 7.28 1mpvA20 TRP 32 HH2 0.00 0.01 -0.02 -0.04 7.19 7.15 1mpvA20 VAL 33 H -0.37 0.68 0.28 -0.55 8.24 8.29 1mpvA20 VAL 33 HA -0.29 0.11 0.74 -0.75 4.13 3.94 1mpvA20 VAL 33 HB -0.87 0.05 0.22 -0.04 2.12 1.48 1mpvA20 VAL 33 HG13 -0.09 -0.00 -0.06 -0.04 0.97 0.77 1mpvA20 VAL 33 HG23 -0.64 0.01 -0.06 -0.04 0.95 0.22 1mpvA20 CYS 34 H -0.05 0.26 0.05 -0.55 8.50 8.21 1mpvA20 CYS 34 HA 0.05 0.20 0.53 -0.75 4.58 4.61 1mpvA20 CYS 34 HB2 0.01 0.04 0.07 -0.04 2.97 3.05 1mpvA20 CYS 34 HB3 0.02 0.03 0.05 -0.04 2.97 3.04