============================================================================= 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 -4.729 -2.855 11.360 -99.200 -91.000 TRP 3 1.040 2.572 2.605 10.361 -99.200 -91.000 TRP6 3 1.020 3.037 2.945 8.035 -99.200 -91.000 HIS 9 0.900 1.912 -3.604 5.412 -99.200 -91.000 TRP 10 1.040 -1.380 3.844 6.185 -99.200 -91.000 TRP6 10 1.020 -2.226 4.481 8.337 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mpvA5 CYS 23 H 0.07 0.10 0.04 -0.55 8.50 8.17 1mpvA5 CYS 23 HA 0.16 -0.03 -0.14 -0.75 4.58 3.81 1mpvA5 CYS 23 HB2 -0.06 0.00 0.05 -0.04 2.97 2.93 1mpvA5 CYS 23 HB3 0.05 -0.05 -0.16 -0.04 2.97 2.77 1mpvA5 HIS 24 H 0.05 0.59 0.16 -0.55 8.41 8.67 1mpvA5 HIS 24 HA 0.46 0.13 0.84 -0.75 4.63 5.31 1mpvA5 HIS 24 HB2 0.15 0.03 0.05 -0.04 3.26 3.45 1mpvA5 HIS 24 HB3 0.16 0.03 0.00 -0.04 3.20 3.35 1mpvA5 HIS 24 HD2 0.03 0.02 -0.18 -0.04 6.97 6.80 1mpvA5 HIS 24 HE1 0.03 -0.04 0.00 -0.04 7.75 7.70 1mpvA5 TRP 25 H 0.25 0.17 0.11 -0.55 7.97 7.96 1mpvA5 TRP 25 HA -0.68 0.10 0.45 -0.75 4.62 3.74 1mpvA5 TRP 25 HB2 -1.73 0.02 0.01 -0.04 3.23 1.49 1mpvA5 TRP 25 HB3 -0.42 -0.00 0.11 -0.04 3.23 2.88 1mpvA5 TRP 25 HD1 -0.21 -0.04 -0.19 -0.04 7.22 6.74 1mpvA5 TRP 25 HE1 -0.16 0.02 -0.12 -0.04 10.20 9.90 1mpvA5 TRP 25 HE3 -2.25 -0.05 -0.36 -0.04 7.59 4.89 1mpvA5 TRP 25 HZ2 -0.14 0.05 -0.07 -0.04 7.44 7.24 1mpvA5 TRP 25 HZ3 -0.29 -0.03 -0.19 -0.04 7.13 6.58 1mpvA5 TRP 25 HH2 -0.09 0.12 -0.16 -0.04 7.19 7.02 1mpvA5 ASP 26 H -0.62 0.67 0.40 -0.55 8.40 8.30 1mpvA5 ASP 26 HA -0.18 0.11 0.85 -0.75 4.63 4.66 1mpvA5 ASP 26 HB2 -0.11 0.09 0.13 -0.04 2.71 2.79 1mpvA5 ASP 26 HB3 -0.14 0.06 0.25 -0.04 2.70 2.83 1mpvA5 LEU 27 H -0.18 0.25 0.14 -0.55 8.37 8.03 1mpvA5 LEU 27 HA -0.21 0.11 0.36 -0.75 4.35 3.86 1mpvA5 LEU 27 HB2 -0.03 -0.02 0.09 -0.04 1.64 1.64 1mpvA5 LEU 27 HB3 0.02 0.07 0.02 -0.04 1.64 1.70 1mpvA5 LEU 27 HG 0.31 0.02 -0.02 -0.04 1.64 1.90 1mpvA5 LEU 27 HD13 0.11 0.02 0.02 -0.04 0.93 1.04 1mpvA5 LEU 27 HD23 0.08 0.01 0.01 -0.04 0.89 0.95 1mpvA5 LEU 28 H -0.18 0.00 -0.15 -0.55 8.37 7.49 1mpvA5 LEU 28 HA -0.11 0.13 0.34 -0.75 4.35 3.96 1mpvA5 LEU 28 HB2 -0.14 -0.08 0.09 -0.04 1.64 1.46 1mpvA5 LEU 28 HB3 -0.10 0.08 0.01 -0.04 1.64 1.59 1mpvA5 LEU 28 HG -0.08 -0.10 0.08 -0.04 1.64 1.50 1mpvA5 LEU 28 HD13 -0.04 0.02 0.02 -0.04 0.93 0.88 1mpvA5 LEU 28 HD23 -0.05 0.02 -0.01 -0.04 0.89 0.81 1mpvA5 VAL 29 H -0.35 -0.02 -0.11 -0.55 8.24 7.22 1mpvA5 VAL 29 HA -0.29 0.17 0.56 -0.75 4.13 3.82 1mpvA5 VAL 29 HB -1.06 -0.05 -0.01 -0.04 2.12 0.96 1mpvA5 VAL 29 HG13 -0.56 0.02 -0.07 -0.04 0.97 0.32 1mpvA5 VAL 29 HG23 -0.22 -0.01 -0.05 -0.04 0.95 0.63 1mpvA5 ARG 30 H -0.62 0.10 -0.25 -0.55 8.46 7.13 1mpvA5 ARG 30 HA -1.15 0.05 0.31 -0.75 4.34 2.80 1mpvA5 ARG 30 HB2 -0.13 0.17 0.15 -0.04 1.90 2.04 1mpvA5 ARG 30 HB3 0.12 -0.08 0.12 -0.04 1.80 1.92 1mpvA5 ARG 30 HG2 0.01 -0.04 -0.00 -0.04 1.67 1.60 1mpvA5 ARG 30 HG3 -0.16 0.09 -0.46 -0.04 1.67 1.11 1mpvA5 ARG 30 HD2 -0.01 0.00 -0.06 -0.04 3.22 3.12 1mpvA5 ARG 30 HD3 0.11 -0.07 -0.01 -0.04 3.22 3.20 1mpvA5 HIS 31 H -1.11 0.30 0.18 -0.55 8.41 7.23 1mpvA5 HIS 31 HA -0.38 0.13 0.47 -0.75 4.63 4.10 1mpvA5 HIS 31 HB2 -0.08 -0.00 0.05 -0.04 3.26 3.19 1mpvA5 HIS 31 HB3 -0.18 0.19 -0.14 -0.04 3.20 3.03 1mpvA5 HIS 31 HD2 -0.09 0.05 -0.10 -0.04 6.97 6.79 1mpvA5 HIS 31 HE1 -0.19 -0.05 -0.05 -0.04 7.75 7.42 1mpvA5 TRP 32 H 0.27 0.20 0.08 -0.55 7.97 7.98 1mpvA5 TRP 32 HA 0.08 0.08 0.51 -0.75 4.62 4.54 1mpvA5 TRP 32 HB2 0.08 0.02 0.09 -0.04 3.23 3.38 1mpvA5 TRP 32 HB3 0.05 0.00 -0.18 -0.04 3.23 3.06 1mpvA5 TRP 32 HD1 0.29 0.02 -0.02 -0.04 7.22 7.47 1mpvA5 TRP 32 HE1 0.03 0.04 -0.07 -0.04 10.20 10.15 1mpvA5 TRP 32 HE3 0.15 -0.07 -0.69 -0.04 7.59 6.94 1mpvA5 TRP 32 HZ2 -0.17 0.02 -0.05 -0.04 7.44 7.20 1mpvA5 TRP 32 HZ3 0.15 0.07 -0.01 -0.04 7.13 7.29 1mpvA5 TRP 32 HH2 0.00 0.02 -0.02 -0.04 7.19 7.15 1mpvA5 VAL 33 H -0.17 0.69 0.23 -0.55 8.24 8.44 1mpvA5 VAL 33 HA -0.26 0.11 0.74 -0.75 4.13 3.97 1mpvA5 VAL 33 HB -0.88 0.09 0.25 -0.04 2.12 1.54 1mpvA5 VAL 33 HG13 -0.09 -0.00 -0.05 -0.04 0.97 0.79 1mpvA5 VAL 33 HG23 -0.30 0.01 -0.03 -0.04 0.95 0.58 1mpvA5 CYS 34 H -0.05 0.28 0.02 -0.55 8.50 8.20 1mpvA5 CYS 34 HA 0.07 0.20 0.51 -0.75 4.58 4.60 1mpvA5 CYS 34 HB2 0.01 0.04 0.06 -0.04 2.97 3.04 1mpvA5 CYS 34 HB3 0.02 0.04 0.04 -0.04 2.97 3.03