============================================================================= 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 -4.584 -2.860 11.359 -99.200 -91.000 TRP 3 1.040 2.567 2.679 10.451 -99.200 -91.000 TRP6 3 1.020 3.045 2.958 8.118 -99.200 -91.000 HIS 9 0.900 1.940 -3.617 5.409 -99.200 -91.000 TRP 10 1.040 -1.321 3.837 6.226 -99.200 -91.000 TRP6 10 1.020 -2.216 4.470 8.359 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mpvA9 CYS 23 H 0.08 0.11 0.04 -0.55 8.50 8.18 1mpvA9 CYS 23 HA 0.16 -0.03 -0.12 -0.75 4.58 3.84 1mpvA9 CYS 23 HB2 -0.04 0.00 0.06 -0.04 2.97 2.95 1mpvA9 CYS 23 HB3 0.05 -0.05 -0.15 -0.04 2.97 2.78 1mpvA9 HIS 24 H 0.06 0.59 0.18 -0.55 8.41 8.69 1mpvA9 HIS 24 HA 0.45 0.14 0.84 -0.75 4.63 5.31 1mpvA9 HIS 24 HB2 0.14 0.02 0.05 -0.04 3.26 3.43 1mpvA9 HIS 24 HB3 0.15 0.03 0.01 -0.04 3.20 3.35 1mpvA9 HIS 24 HD2 0.02 0.02 -0.21 -0.04 6.97 6.75 1mpvA9 HIS 24 HE1 0.03 -0.04 0.00 -0.04 7.75 7.70 1mpvA9 TRP 25 H 0.23 0.18 0.11 -0.55 7.97 7.95 1mpvA9 TRP 25 HA -0.75 0.09 0.45 -0.75 4.62 3.66 1mpvA9 TRP 25 HB2 -1.72 0.03 0.01 -0.04 3.23 1.52 1mpvA9 TRP 25 HB3 -0.42 0.01 0.14 -0.04 3.23 2.92 1mpvA9 TRP 25 HD1 -0.21 -0.02 -0.12 -0.04 7.22 6.83 1mpvA9 TRP 25 HE1 -0.16 0.03 -0.10 -0.04 10.20 9.93 1mpvA9 TRP 25 HE3 -2.27 -0.04 -0.36 -0.04 7.59 4.88 1mpvA9 TRP 25 HZ2 -0.13 0.05 -0.09 -0.04 7.44 7.23 1mpvA9 TRP 25 HZ3 -0.29 -0.02 -0.21 -0.04 7.13 6.57 1mpvA9 TRP 25 HH2 -0.09 0.14 -0.18 -0.04 7.19 7.02 1mpvA9 ASP 26 H -0.58 0.66 0.43 -0.55 8.40 8.36 1mpvA9 ASP 26 HA -0.20 0.12 0.83 -0.75 4.63 4.64 1mpvA9 ASP 26 HB2 -0.11 0.09 0.15 -0.04 2.71 2.79 1mpvA9 ASP 26 HB3 -0.10 0.09 0.29 -0.04 2.70 2.94 1mpvA9 LEU 27 H -0.25 0.32 0.11 -0.55 8.37 8.00 1mpvA9 LEU 27 HA -0.47 0.10 0.47 -0.75 4.35 3.69 1mpvA9 LEU 27 HB2 0.07 0.06 0.14 -0.04 1.64 1.87 1mpvA9 LEU 27 HB3 0.21 0.02 0.03 -0.04 1.64 1.86 1mpvA9 LEU 27 HG 0.01 0.03 0.10 -0.04 1.64 1.73 1mpvA9 LEU 27 HD13 -0.03 -0.01 -0.14 -0.04 0.93 0.72 1mpvA9 LEU 27 HD23 0.08 0.01 0.02 -0.04 0.89 0.96 1mpvA9 LEU 28 H -0.26 -0.04 -0.50 -0.55 8.37 7.03 1mpvA9 LEU 28 HA -0.11 0.20 0.70 -0.75 4.35 4.39 1mpvA9 LEU 28 HB2 -0.14 -0.07 0.08 -0.04 1.64 1.46 1mpvA9 LEU 28 HB3 -0.10 0.08 0.02 -0.04 1.64 1.59 1mpvA9 LEU 28 HG -0.09 -0.11 -0.01 -0.04 1.64 1.39 1mpvA9 LEU 28 HD13 -0.04 0.02 0.00 -0.04 0.93 0.86 1mpvA9 LEU 28 HD23 -0.05 0.03 -0.06 -0.04 0.89 0.77 1mpvA9 VAL 29 H -0.35 -0.01 0.01 -0.55 8.24 7.33 1mpvA9 VAL 29 HA -0.28 0.18 0.62 -0.75 4.13 3.90 1mpvA9 VAL 29 HB -1.14 -0.04 0.02 -0.04 2.12 0.92 1mpvA9 VAL 29 HG13 -0.57 0.02 -0.07 -0.04 0.97 0.30 1mpvA9 VAL 29 HG23 -0.25 -0.01 -0.04 -0.04 0.95 0.62 1mpvA9 ARG 30 H -0.59 0.09 -0.02 -0.55 8.46 7.39 1mpvA9 ARG 30 HA -1.14 -0.00 0.31 -0.75 4.34 2.75 1mpvA9 ARG 30 HB2 -0.11 0.20 0.17 -0.04 1.90 2.12 1mpvA9 ARG 30 HB3 0.13 -0.05 0.14 -0.04 1.80 1.97 1mpvA9 ARG 30 HG2 0.10 -0.02 -0.05 -0.04 1.67 1.67 1mpvA9 ARG 30 HG3 0.09 -0.06 -0.04 -0.04 1.67 1.62 1mpvA9 ARG 30 HD2 -0.17 -0.12 -0.75 -0.04 3.22 2.13 1mpvA9 ARG 30 HD3 -0.09 0.05 -0.36 -0.04 3.22 2.78 1mpvA9 HIS 31 H -1.04 0.39 0.21 -0.55 8.41 7.42 1mpvA9 HIS 31 HA -0.32 0.13 0.42 -0.75 4.63 4.10 1mpvA9 HIS 31 HB2 -0.06 -0.00 0.06 -0.04 3.26 3.22 1mpvA9 HIS 31 HB3 -0.16 0.19 -0.12 -0.04 3.20 3.07 1mpvA9 HIS 31 HD2 -0.08 0.05 -0.08 -0.04 6.97 6.82 1mpvA9 HIS 31 HE1 -0.19 -0.05 -0.02 -0.04 7.75 7.45 1mpvA9 TRP 32 H 0.28 0.21 0.09 -0.55 7.97 7.99 1mpvA9 TRP 32 HA 0.06 0.09 0.54 -0.75 4.62 4.57 1mpvA9 TRP 32 HB2 0.07 0.02 0.10 -0.04 3.23 3.38 1mpvA9 TRP 32 HB3 0.05 0.01 -0.17 -0.04 3.23 3.07 1mpvA9 TRP 32 HD1 0.29 0.02 -0.02 -0.04 7.22 7.47 1mpvA9 TRP 32 HE1 -0.00 0.03 -0.07 -0.04 10.20 10.12 1mpvA9 TRP 32 HE3 0.14 -0.05 -0.70 -0.04 7.59 6.94 1mpvA9 TRP 32 HZ2 -0.18 0.02 -0.06 -0.04 7.44 7.19 1mpvA9 TRP 32 HZ3 0.15 0.08 -0.03 -0.04 7.13 7.29 1mpvA9 TRP 32 HH2 0.00 0.02 -0.02 -0.04 7.19 7.15 1mpvA9 VAL 33 H -0.21 0.69 0.28 -0.55 8.24 8.45 1mpvA9 VAL 33 HA -0.26 0.11 0.76 -0.75 4.13 3.99 1mpvA9 VAL 33 HB -0.86 0.06 0.25 -0.04 2.12 1.54 1mpvA9 VAL 33 HG13 -0.08 -0.00 -0.05 -0.04 0.97 0.80 1mpvA9 VAL 33 HG23 -0.34 0.01 -0.03 -0.04 0.95 0.56 1mpvA9 CYS 34 H -0.05 0.28 0.03 -0.55 8.50 8.21 1mpvA9 CYS 34 HA 0.07 0.20 0.53 -0.75 4.58 4.63 1mpvA9 CYS 34 HB2 0.01 0.04 0.07 -0.04 2.97 3.04 1mpvA9 CYS 34 HB3 0.02 0.04 0.05 -0.04 2.97 3.04