============================================================================= 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 -4.340 -2.975 11.314 -99.200 -91.000 TRP 3 1.040 2.582 2.633 10.528 -99.200 -91.000 TRP6 3 1.020 3.124 2.904 8.209 -99.200 -91.000 HIS 9 0.900 2.048 -3.615 5.347 -99.200 -91.000 TRP 10 1.040 -1.329 3.836 6.395 -99.200 -91.000 TRP6 10 1.020 -2.370 4.356 8.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mpvA7 CYS 23 H 0.10 0.22 0.14 -0.55 8.50 8.41 1mpvA7 CYS 23 HA 0.19 0.03 0.27 -0.75 4.58 4.32 1mpvA7 CYS 23 HB2 0.11 -0.02 -0.17 -0.04 2.97 2.85 1mpvA7 CYS 23 HB3 0.27 -0.05 -0.36 -0.04 2.97 2.79 1mpvA7 HIS 24 H 0.09 0.63 0.22 -0.55 8.41 8.81 1mpvA7 HIS 24 HA 0.43 0.13 0.77 -0.75 4.63 5.20 1mpvA7 HIS 24 HB2 0.12 0.02 0.05 -0.04 3.26 3.41 1mpvA7 HIS 24 HB3 0.14 0.05 -0.07 -0.04 3.20 3.28 1mpvA7 HIS 24 HD2 -0.00 0.02 -0.25 -0.04 6.97 6.69 1mpvA7 HIS 24 HE1 0.02 0.00 -0.02 -0.04 7.75 7.71 1mpvA7 TRP 25 H 0.10 0.19 0.11 -0.55 7.97 7.82 1mpvA7 TRP 25 HA -0.86 0.10 0.52 -0.75 4.62 3.63 1mpvA7 TRP 25 HB2 -1.84 0.03 0.02 -0.04 3.23 1.39 1mpvA7 TRP 25 HB3 -0.48 0.01 0.15 -0.04 3.23 2.86 1mpvA7 TRP 25 HD1 -0.21 -0.02 -0.09 -0.04 7.22 6.85 1mpvA7 TRP 25 HE1 -0.15 0.04 -0.08 -0.04 10.20 9.96 1mpvA7 TRP 25 HE3 -2.06 -0.04 -0.35 -0.04 7.59 5.10 1mpvA7 TRP 25 HZ2 -0.12 0.06 -0.08 -0.04 7.44 7.26 1mpvA7 TRP 25 HZ3 -0.17 -0.02 -0.21 -0.04 7.13 6.69 1mpvA7 TRP 25 HH2 -0.06 0.15 -0.19 -0.04 7.19 7.04 1mpvA7 ASP 26 H -0.61 0.66 0.40 -0.55 8.40 8.30 1mpvA7 ASP 26 HA -0.21 0.12 0.82 -0.75 4.63 4.61 1mpvA7 ASP 26 HB2 -0.11 0.08 0.14 -0.04 2.71 2.78 1mpvA7 ASP 26 HB3 -0.12 0.09 0.28 -0.04 2.70 2.92 1mpvA7 LEU 27 H -0.31 0.33 0.09 -0.55 8.37 7.94 1mpvA7 LEU 27 HA -0.54 0.09 0.39 -0.75 4.35 3.53 1mpvA7 LEU 27 HB2 0.12 0.06 0.09 -0.04 1.64 1.87 1mpvA7 LEU 27 HB3 0.16 0.03 0.05 -0.04 1.64 1.85 1mpvA7 LEU 27 HG 0.06 0.03 0.01 -0.04 1.64 1.70 1mpvA7 LEU 27 HD13 -0.03 -0.01 0.08 -0.04 0.93 0.92 1mpvA7 LEU 27 HD23 -0.02 0.01 -0.22 -0.04 0.89 0.63 1mpvA7 LEU 28 H -0.23 -0.01 -0.34 -0.55 8.37 7.25 1mpvA7 LEU 28 HA -0.11 0.14 0.45 -0.75 4.35 4.07 1mpvA7 LEU 28 HB2 -0.09 0.01 0.08 -0.04 1.64 1.59 1mpvA7 LEU 28 HB3 -0.14 -0.09 0.09 -0.04 1.64 1.45 1mpvA7 LEU 28 HG -0.11 0.05 -0.22 -0.04 1.64 1.31 1mpvA7 LEU 28 HD13 -0.06 0.01 0.02 -0.04 0.93 0.86 1mpvA7 LEU 28 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.78 1mpvA7 VAL 29 H -0.35 0.01 -0.06 -0.55 8.24 7.28 1mpvA7 VAL 29 HA -0.28 0.17 0.59 -0.75 4.13 3.86 1mpvA7 VAL 29 HB -1.05 -0.03 0.01 -0.04 2.12 1.01 1mpvA7 VAL 29 HG13 -0.53 0.02 -0.06 -0.04 0.97 0.35 1mpvA7 VAL 29 HG23 -0.21 -0.01 -0.04 -0.04 0.95 0.65 1mpvA7 ARG 30 H -0.62 0.16 -0.10 -0.55 8.46 7.35 1mpvA7 ARG 30 HA -1.13 -0.03 0.28 -0.75 4.34 2.71 1mpvA7 ARG 30 HB2 -0.11 0.18 0.17 -0.04 1.90 2.10 1mpvA7 ARG 30 HB3 0.13 -0.07 0.11 -0.04 1.80 1.93 1mpvA7 ARG 30 HG2 0.01 -0.06 -0.02 -0.04 1.67 1.56 1mpvA7 ARG 30 HG3 -0.16 0.09 -0.52 -0.04 1.67 1.04 1mpvA7 ARG 30 HD2 -0.00 0.01 -0.07 -0.04 3.22 3.12 1mpvA7 ARG 30 HD3 0.11 -0.07 -0.02 -0.04 3.22 3.20 1mpvA7 HIS 31 H -1.02 0.38 0.18 -0.55 8.41 7.40 1mpvA7 HIS 31 HA -0.22 0.12 0.45 -0.75 4.63 4.23 1mpvA7 HIS 31 HB2 -0.04 0.00 0.05 -0.04 3.26 3.23 1mpvA7 HIS 31 HB3 -0.13 0.18 -0.12 -0.04 3.20 3.09 1mpvA7 HIS 31 HD2 -0.07 0.05 -0.09 -0.04 6.97 6.80 1mpvA7 HIS 31 HE1 -0.18 -0.05 -0.02 -0.04 7.75 7.45 1mpvA7 TRP 32 H 0.32 0.20 0.09 -0.55 7.97 8.04 1mpvA7 TRP 32 HA 0.07 0.09 0.63 -0.75 4.62 4.66 1mpvA7 TRP 32 HB2 0.08 0.02 0.10 -0.04 3.23 3.40 1mpvA7 TRP 32 HB3 0.05 0.01 -0.15 -0.04 3.23 3.10 1mpvA7 TRP 32 HD1 0.30 0.02 -0.03 -0.04 7.22 7.48 1mpvA7 TRP 32 HE1 -0.02 0.04 -0.07 -0.04 10.20 10.10 1mpvA7 TRP 32 HE3 0.12 -0.02 -0.53 -0.04 7.59 7.12 1mpvA7 TRP 32 HZ2 -0.14 0.03 -0.06 -0.04 7.44 7.23 1mpvA7 TRP 32 HZ3 0.14 0.10 -0.15 -0.04 7.13 7.18 1mpvA7 TRP 32 HH2 0.03 0.03 -0.03 -0.04 7.19 7.18 1mpvA7 VAL 33 H -0.21 0.67 0.33 -0.55 8.24 8.48 1mpvA7 VAL 33 HA -0.24 0.11 0.77 -0.75 4.13 4.02 1mpvA7 VAL 33 HB -0.91 0.03 0.24 -0.04 2.12 1.45 1mpvA7 VAL 33 HG13 -0.06 0.01 -0.05 -0.04 0.97 0.82 1mpvA7 VAL 33 HG23 -0.31 0.01 -0.03 -0.04 0.95 0.58 1mpvA7 CYS 34 H -0.05 0.22 0.05 -0.55 8.50 8.18 1mpvA7 CYS 34 HA 0.07 0.14 0.50 -0.75 4.58 4.53 1mpvA7 CYS 34 HB2 0.01 0.03 0.07 -0.04 2.97 3.04 1mpvA7 CYS 34 HB3 0.02 0.05 0.05 -0.04 2.97 3.05