============================================================================= 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 -4.629 -2.968 11.387 -99.200 -91.000 TRP 3 1.040 2.346 2.446 10.870 -99.200 -91.000 TRP6 3 1.020 2.938 2.744 8.567 -99.200 -91.000 HIS 9 0.900 1.936 -3.570 5.543 -99.200 -91.000 TRP 10 1.040 -1.376 3.824 6.571 -99.200 -91.000 TRP6 10 1.020 -2.500 4.343 8.626 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mpvA15 CYS 23 H 0.09 0.22 0.15 -0.55 8.50 8.41 1mpvA15 CYS 23 HA 0.17 0.03 0.28 -0.75 4.58 4.30 1mpvA15 CYS 23 HB2 0.09 -0.03 -0.17 -0.04 2.97 2.83 1mpvA15 CYS 23 HB3 0.26 -0.04 -0.35 -0.04 2.97 2.80 1mpvA15 HIS 24 H 0.08 0.65 0.23 -0.55 8.41 8.82 1mpvA15 HIS 24 HA 0.44 0.10 0.75 -0.75 4.63 5.17 1mpvA15 HIS 24 HB2 0.12 0.02 0.11 -0.04 3.26 3.47 1mpvA15 HIS 24 HB3 0.14 0.03 -0.04 -0.04 3.20 3.29 1mpvA15 HIS 24 HD2 -0.01 0.12 -0.16 -0.04 6.97 6.87 1mpvA15 HIS 24 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.69 1mpvA15 TRP 25 H 0.12 0.15 0.14 -0.55 7.97 7.83 1mpvA15 TRP 25 HA -0.88 0.08 0.55 -0.75 4.62 3.61 1mpvA15 TRP 25 HB2 -1.64 0.03 0.04 -0.04 3.23 1.62 1mpvA15 TRP 25 HB3 -0.44 0.00 0.10 -0.04 3.23 2.85 1mpvA15 TRP 25 HD1 -0.20 -0.02 -0.14 -0.04 7.22 6.82 1mpvA15 TRP 25 HE1 -0.15 0.01 -0.09 -0.04 10.20 9.92 1mpvA15 TRP 25 HE3 -2.15 -0.04 -0.30 -0.04 7.59 5.05 1mpvA15 TRP 25 HZ2 -0.12 0.05 -0.07 -0.04 7.44 7.26 1mpvA15 TRP 25 HZ3 -0.21 -0.03 -0.23 -0.04 7.13 6.63 1mpvA15 TRP 25 HH2 -0.07 0.16 -0.24 -0.04 7.19 7.00 1mpvA15 ASP 26 H -1.21 0.66 0.31 -0.55 8.40 7.61 1mpvA15 ASP 26 HA -0.36 0.11 0.79 -0.75 4.63 4.42 1mpvA15 ASP 26 HB2 -0.18 0.11 0.04 -0.04 2.71 2.64 1mpvA15 ASP 26 HB3 -0.19 0.08 0.22 -0.04 2.70 2.77 1mpvA15 LEU 27 H -0.39 0.24 0.06 -0.55 8.37 7.73 1mpvA15 LEU 27 HA -0.30 0.11 0.46 -0.75 4.35 3.86 1mpvA15 LEU 27 HB2 0.26 0.01 0.07 -0.04 1.64 1.93 1mpvA15 LEU 27 HB3 -0.01 -0.01 0.08 -0.04 1.64 1.66 1mpvA15 LEU 27 HG 0.14 0.01 -0.02 -0.04 1.64 1.74 1mpvA15 LEU 27 HD13 0.01 0.02 -0.19 -0.04 0.93 0.73 1mpvA15 LEU 27 HD23 0.27 0.01 0.01 -0.04 0.89 1.15 1mpvA15 LEU 28 H -0.20 0.02 -0.10 -0.55 8.37 7.54 1mpvA15 LEU 28 HA -0.10 0.09 0.24 -0.75 4.35 3.83 1mpvA15 LEU 28 HB2 -0.14 -0.06 0.05 -0.04 1.64 1.44 1mpvA15 LEU 28 HB3 -0.09 0.08 0.01 -0.04 1.64 1.59 1mpvA15 LEU 28 HG -0.09 -0.10 0.09 -0.04 1.64 1.49 1mpvA15 LEU 28 HD13 -0.05 0.02 0.02 -0.04 0.93 0.88 1mpvA15 LEU 28 HD23 -0.05 0.02 0.01 -0.04 0.89 0.83 1mpvA15 VAL 29 H -0.34 -0.06 -0.27 -0.55 8.24 7.02 1mpvA15 VAL 29 HA -0.25 0.16 0.73 -0.75 4.13 4.01 1mpvA15 VAL 29 HB -1.08 -0.07 0.03 -0.04 2.12 0.96 1mpvA15 VAL 29 HG13 -0.53 0.02 -0.13 -0.04 0.97 0.28 1mpvA15 VAL 29 HG23 -0.23 -0.01 -0.05 -0.04 0.95 0.62 1mpvA15 ARG 30 H -0.62 0.12 -0.02 -0.55 8.46 7.38 1mpvA15 ARG 30 HA -0.58 -0.04 0.40 -0.75 4.34 3.36 1mpvA15 ARG 30 HB2 -0.10 0.12 -0.25 -0.04 1.90 1.63 1mpvA15 ARG 30 HB3 -0.09 0.08 0.56 -0.04 1.80 2.31 1mpvA15 ARG 30 HG2 0.29 -0.07 0.12 -0.04 1.67 1.97 1mpvA15 ARG 30 HG3 0.29 -0.05 0.07 -0.04 1.67 1.93 1mpvA15 ARG 30 HD2 0.05 0.04 0.03 -0.04 3.22 3.30 1mpvA15 ARG 30 HD3 0.06 -0.00 0.08 -0.04 3.22 3.32 1mpvA15 HIS 31 H -0.95 0.45 0.32 -0.55 8.41 7.68 1mpvA15 HIS 31 HA -0.11 0.13 0.59 -0.75 4.63 4.48 1mpvA15 HIS 31 HB2 -0.03 0.01 0.07 -0.04 3.26 3.27 1mpvA15 HIS 31 HB3 -0.11 0.15 -0.19 -0.04 3.20 3.01 1mpvA15 HIS 31 HD2 -0.07 0.04 -0.09 -0.04 6.97 6.80 1mpvA15 HIS 31 HE1 -0.21 -0.04 -0.05 -0.04 7.75 7.41 1mpvA15 TRP 32 H 0.32 0.20 0.12 -0.55 7.97 8.06 1mpvA15 TRP 32 HA 0.04 0.09 0.70 -0.75 4.62 4.70 1mpvA15 TRP 32 HB2 0.07 0.02 0.09 -0.04 3.23 3.37 1mpvA15 TRP 32 HB3 0.04 0.02 -0.16 -0.04 3.23 3.08 1mpvA15 TRP 32 HD1 0.31 0.02 -0.03 -0.04 7.22 7.48 1mpvA15 TRP 32 HE1 -0.00 0.03 -0.07 -0.04 10.20 10.12 1mpvA15 TRP 32 HE3 0.12 -0.01 -0.52 -0.04 7.59 7.13 1mpvA15 TRP 32 HZ2 -0.12 0.03 -0.06 -0.04 7.44 7.25 1mpvA15 TRP 32 HZ3 0.14 0.09 -0.15 -0.04 7.13 7.17 1mpvA15 TRP 32 HH2 0.04 0.03 -0.03 -0.04 7.19 7.18 1mpvA15 VAL 33 H -0.23 0.69 0.26 -0.55 8.24 8.42 1mpvA15 VAL 33 HA -0.28 0.10 0.75 -0.75 4.13 3.95 1mpvA15 VAL 33 HB -0.96 0.06 0.19 -0.04 2.12 1.38 1mpvA15 VAL 33 HG13 -0.08 0.00 -0.07 -0.04 0.97 0.79 1mpvA15 VAL 33 HG23 -0.36 0.00 -0.07 -0.04 0.95 0.48 1mpvA15 CYS 34 H -0.06 0.23 0.03 -0.55 8.50 8.15 1mpvA15 CYS 34 HA 0.06 0.14 0.50 -0.75 4.58 4.52 1mpvA15 CYS 34 HB2 -0.00 0.03 0.07 -0.04 2.97 3.03 1mpvA15 CYS 34 HB3 0.01 0.05 0.05 -0.04 2.97 3.04