============================================================================= 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 -4.619 -2.921 11.322 -99.200 -91.000 TRP 3 1.040 2.601 2.569 10.503 -99.200 -91.000 TRP6 3 1.020 3.097 2.902 8.181 -99.200 -91.000 HIS 9 0.900 1.977 -3.615 5.364 -99.200 -91.000 TRP 10 1.040 -1.300 3.872 6.333 -99.200 -91.000 TRP6 10 1.020 -2.179 4.468 8.484 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mpvA10 CYS 23 H 0.08 0.10 0.04 -0.55 8.50 8.18 1mpvA10 CYS 23 HA 0.17 -0.03 -0.13 -0.75 4.58 3.83 1mpvA10 CYS 23 HB2 -0.03 0.00 0.05 -0.04 2.97 2.95 1mpvA10 CYS 23 HB3 0.07 -0.05 -0.16 -0.04 2.97 2.79 1mpvA10 HIS 24 H 0.06 0.59 0.17 -0.55 8.41 8.68 1mpvA10 HIS 24 HA 0.45 0.14 0.84 -0.75 4.63 5.31 1mpvA10 HIS 24 HB2 0.14 0.02 0.05 -0.04 3.26 3.43 1mpvA10 HIS 24 HB3 0.15 0.03 0.00 -0.04 3.20 3.35 1mpvA10 HIS 24 HD2 0.02 0.02 -0.20 -0.04 6.97 6.77 1mpvA10 HIS 24 HE1 0.03 -0.04 0.00 -0.04 7.75 7.70 1mpvA10 TRP 25 H 0.22 0.18 0.11 -0.55 7.97 7.94 1mpvA10 TRP 25 HA -0.75 0.09 0.44 -0.75 4.62 3.65 1mpvA10 TRP 25 HB2 -1.77 0.03 0.01 -0.04 3.23 1.46 1mpvA10 TRP 25 HB3 -0.43 0.00 0.14 -0.04 3.23 2.89 1mpvA10 TRP 25 HD1 -0.21 -0.03 -0.13 -0.04 7.22 6.81 1mpvA10 TRP 25 HE1 -0.16 0.03 -0.09 -0.04 10.20 9.93 1mpvA10 TRP 25 HE3 -2.22 -0.04 -0.36 -0.04 7.59 4.92 1mpvA10 TRP 25 HZ2 -0.14 0.06 -0.08 -0.04 7.44 7.25 1mpvA10 TRP 25 HZ3 -0.27 -0.02 -0.21 -0.04 7.13 6.58 1mpvA10 TRP 25 HH2 -0.09 0.14 -0.18 -0.04 7.19 7.02 1mpvA10 ASP 26 H -0.60 0.66 0.40 -0.55 8.40 8.32 1mpvA10 ASP 26 HA -0.20 0.11 0.84 -0.75 4.63 4.63 1mpvA10 ASP 26 HB2 -0.11 0.09 0.14 -0.04 2.71 2.78 1mpvA10 ASP 26 HB3 -0.13 0.08 0.27 -0.04 2.70 2.89 1mpvA10 LEU 27 H -0.25 0.30 0.11 -0.55 8.37 7.98 1mpvA10 LEU 27 HA -0.38 0.09 0.35 -0.75 4.35 3.65 1mpvA10 LEU 27 HB2 0.13 0.04 0.07 -0.04 1.64 1.85 1mpvA10 LEU 27 HB3 -0.03 -0.01 0.08 -0.04 1.64 1.64 1mpvA10 LEU 27 HG 0.02 0.04 -0.10 -0.04 1.64 1.56 1mpvA10 LEU 27 HD13 0.26 0.01 0.03 -0.04 0.93 1.18 1mpvA10 LEU 27 HD23 0.07 0.00 -0.01 -0.04 0.89 0.91 1mpvA10 LEU 28 H -0.21 0.00 -0.24 -0.55 8.37 7.38 1mpvA10 LEU 28 HA -0.11 0.12 0.36 -0.75 4.35 3.96 1mpvA10 LEU 28 HB2 -0.15 -0.08 0.08 -0.04 1.64 1.45 1mpvA10 LEU 28 HB3 -0.10 0.08 0.01 -0.04 1.64 1.58 1mpvA10 LEU 28 HG -0.09 -0.10 0.07 -0.04 1.64 1.48 1mpvA10 LEU 28 HD13 -0.05 0.02 0.02 -0.04 0.93 0.87 1mpvA10 LEU 28 HD23 -0.05 0.02 -0.01 -0.04 0.89 0.80 1mpvA10 VAL 29 H -0.36 -0.00 -0.11 -0.55 8.24 7.22 1mpvA10 VAL 29 HA -0.28 0.16 0.59 -0.75 4.13 3.84 1mpvA10 VAL 29 HB -1.06 -0.04 0.00 -0.04 2.12 0.98 1mpvA10 VAL 29 HG13 -0.53 0.02 -0.07 -0.04 0.97 0.34 1mpvA10 VAL 29 HG23 -0.21 -0.01 -0.04 -0.04 0.95 0.64 1mpvA10 ARG 30 H -0.65 0.17 -0.15 -0.55 8.46 7.28 1mpvA10 ARG 30 HA -1.20 -0.00 0.28 -0.75 4.34 2.67 1mpvA10 ARG 30 HB2 -0.13 0.18 0.20 -0.04 1.90 2.11 1mpvA10 ARG 30 HB3 0.12 -0.08 0.12 -0.04 1.80 1.92 1mpvA10 ARG 30 HG2 0.01 -0.06 -0.00 -0.04 1.67 1.58 1mpvA10 ARG 30 HG3 -0.16 0.10 -0.47 -0.04 1.67 1.10 1mpvA10 ARG 30 HD2 -0.00 0.01 -0.06 -0.04 3.22 3.13 1mpvA10 ARG 30 HD3 0.12 -0.07 -0.01 -0.04 3.22 3.22 1mpvA10 HIS 31 H -1.09 0.35 0.18 -0.55 8.41 7.30 1mpvA10 HIS 31 HA -0.28 0.13 0.44 -0.75 4.63 4.16 1mpvA10 HIS 31 HB2 -0.06 0.00 0.04 -0.04 3.26 3.21 1mpvA10 HIS 31 HB3 -0.15 0.18 -0.11 -0.04 3.20 3.08 1mpvA10 HIS 31 HD2 -0.08 0.05 -0.10 -0.04 6.97 6.79 1mpvA10 HIS 31 HE1 -0.19 -0.05 -0.03 -0.04 7.75 7.44 1mpvA10 TRP 32 H 0.30 0.21 0.08 -0.55 7.97 8.01 1mpvA10 TRP 32 HA 0.09 0.09 0.53 -0.75 4.62 4.57 1mpvA10 TRP 32 HB2 0.08 0.02 0.09 -0.04 3.23 3.39 1mpvA10 TRP 32 HB3 0.06 0.00 -0.18 -0.04 3.23 3.07 1mpvA10 TRP 32 HD1 0.29 0.02 -0.02 -0.04 7.22 7.47 1mpvA10 TRP 32 HE1 0.00 0.04 -0.07 -0.04 10.20 10.13 1mpvA10 TRP 32 HE3 0.15 -0.06 -0.69 -0.04 7.59 6.95 1mpvA10 TRP 32 HZ2 -0.17 0.02 -0.05 -0.04 7.44 7.19 1mpvA10 TRP 32 HZ3 0.15 0.07 -0.02 -0.04 7.13 7.30 1mpvA10 TRP 32 HH2 0.01 0.02 -0.02 -0.04 7.19 7.16 1mpvA10 VAL 33 H -0.18 0.69 0.26 -0.55 8.24 8.45 1mpvA10 VAL 33 HA -0.24 0.11 0.74 -0.75 4.13 3.99 1mpvA10 VAL 33 HB -0.86 0.07 0.25 -0.04 2.12 1.54 1mpvA10 VAL 33 HG13 -0.08 -0.00 -0.05 -0.04 0.97 0.80 1mpvA10 VAL 33 HG23 -0.31 0.01 -0.03 -0.04 0.95 0.59 1mpvA10 CYS 34 H -0.05 0.28 0.03 -0.55 8.50 8.22 1mpvA10 CYS 34 HA 0.07 0.20 0.51 -0.75 4.58 4.61 1mpvA10 CYS 34 HB2 0.01 0.04 0.07 -0.04 2.97 3.05 1mpvA10 CYS 34 HB3 0.02 0.04 0.05 -0.04 2.97 3.04