============================================================================= 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 -4.181 -3.060 11.131 -99.200 -91.000 TRP 3 1.040 2.536 2.536 10.868 -99.200 -91.000 TRP6 3 1.020 3.102 2.947 8.575 -99.200 -91.000 HIS 9 0.900 2.247 -3.320 5.041 -99.200 -91.000 TRP 10 1.040 -1.158 3.939 6.379 -99.200 -91.000 TRP6 10 1.020 -2.087 4.478 8.523 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mpvA3 CYS 23 H -0.02 0.06 0.04 -0.55 8.50 8.02 1mpvA3 CYS 23 HA 0.10 -0.06 0.13 -0.75 4.58 4.00 1mpvA3 CYS 23 HB2 0.16 -0.02 -0.17 -0.04 2.97 2.90 1mpvA3 CYS 23 HB3 0.20 -0.07 -0.40 -0.04 2.97 2.66 1mpvA3 HIS 24 H -0.03 0.61 0.26 -0.55 8.41 8.70 1mpvA3 HIS 24 HA 0.40 0.15 0.83 -0.75 4.63 5.26 1mpvA3 HIS 24 HB2 0.14 0.02 0.08 -0.04 3.26 3.45 1mpvA3 HIS 24 HB3 0.14 0.01 0.07 -0.04 3.20 3.38 1mpvA3 HIS 24 HD2 -0.00 0.04 -0.47 -0.04 6.97 6.49 1mpvA3 HIS 24 HE1 0.02 -0.05 -0.06 -0.04 7.75 7.62 1mpvA3 TRP 25 H 0.31 0.17 0.13 -0.55 7.97 8.03 1mpvA3 TRP 25 HA -0.78 0.10 0.54 -0.75 4.62 3.72 1mpvA3 TRP 25 HB2 -1.42 0.04 0.03 -0.04 3.23 1.84 1mpvA3 TRP 25 HB3 -0.33 -0.01 0.16 -0.04 3.23 3.01 1mpvA3 TRP 25 HD1 -0.18 -0.03 -0.08 -0.04 7.22 6.89 1mpvA3 TRP 25 HE1 -0.15 0.03 -0.08 -0.04 10.20 9.97 1mpvA3 TRP 25 HE3 -2.34 -0.03 -0.32 -0.04 7.59 4.85 1mpvA3 TRP 25 HZ2 -0.14 0.06 -0.08 -0.04 7.44 7.25 1mpvA3 TRP 25 HZ3 -0.38 -0.03 -0.22 -0.04 7.13 6.46 1mpvA3 TRP 25 HH2 -0.10 0.15 -0.20 -0.04 7.19 7.00 1mpvA3 ASP 26 H -0.56 0.66 0.34 -0.55 8.40 8.29 1mpvA3 ASP 26 HA -0.17 0.10 0.81 -0.75 4.63 4.62 1mpvA3 ASP 26 HB2 -0.03 0.06 0.09 -0.04 2.71 2.79 1mpvA3 ASP 26 HB3 -0.07 0.13 0.23 -0.04 2.70 2.94 1mpvA3 LEU 27 H -0.33 0.33 0.08 -0.55 8.37 7.90 1mpvA3 LEU 27 HA -0.61 0.09 0.36 -0.75 4.35 3.43 1mpvA3 LEU 27 HB2 0.10 0.04 0.06 -0.04 1.64 1.80 1mpvA3 LEU 27 HB3 -0.04 0.00 0.06 -0.04 1.64 1.62 1mpvA3 LEU 27 HG 0.15 0.02 0.07 -0.04 1.64 1.84 1mpvA3 LEU 27 HD13 0.22 0.00 -0.00 -0.04 0.93 1.11 1mpvA3 LEU 27 HD23 0.01 0.01 -0.13 -0.04 0.89 0.74 1mpvA3 LEU 28 H -0.22 0.01 -0.24 -0.55 8.37 7.37 1mpvA3 LEU 28 HA -0.11 0.11 0.35 -0.75 4.35 3.95 1mpvA3 LEU 28 HB2 -0.13 -0.09 0.08 -0.04 1.64 1.45 1mpvA3 LEU 28 HB3 -0.11 0.08 -0.03 -0.04 1.64 1.55 1mpvA3 LEU 28 HG -0.06 0.06 0.03 -0.04 1.64 1.62 1mpvA3 LEU 28 HD13 -0.07 -0.02 0.03 -0.04 0.93 0.83 1mpvA3 LEU 28 HD23 -0.05 0.01 0.01 -0.04 0.89 0.82 1mpvA3 VAL 29 H -0.34 0.01 -0.14 -0.55 8.24 7.22 1mpvA3 VAL 29 HA -0.27 0.16 0.61 -0.75 4.13 3.87 1mpvA3 VAL 29 HB -1.06 -0.03 -0.01 -0.04 2.12 0.98 1mpvA3 VAL 29 HG13 -0.54 0.01 -0.07 -0.04 0.97 0.33 1mpvA3 VAL 29 HG23 -0.21 -0.01 -0.05 -0.04 0.95 0.64 1mpvA3 ARG 30 H -0.61 0.15 -0.15 -0.55 8.46 7.31 1mpvA3 ARG 30 HA -1.09 -0.03 0.29 -0.75 4.34 2.76 1mpvA3 ARG 30 HB2 -0.10 0.17 0.27 -0.04 1.90 2.20 1mpvA3 ARG 30 HB3 0.15 -0.08 0.13 -0.04 1.80 1.96 1mpvA3 ARG 30 HG2 0.01 -0.06 0.01 -0.04 1.67 1.59 1mpvA3 ARG 30 HG3 -0.14 0.11 -0.48 -0.04 1.67 1.12 1mpvA3 ARG 30 HD2 0.00 0.01 -0.05 -0.04 3.22 3.14 1mpvA3 ARG 30 HD3 0.12 -0.07 -0.00 -0.04 3.22 3.22 1mpvA3 HIS 31 H -0.97 0.42 0.19 -0.55 8.41 7.50 1mpvA3 HIS 31 HA -0.22 0.11 0.43 -0.75 4.63 4.20 1mpvA3 HIS 31 HB2 -0.03 -0.01 0.10 -0.04 3.26 3.29 1mpvA3 HIS 31 HB3 -0.12 0.17 -0.09 -0.04 3.20 3.11 1mpvA3 HIS 31 HD2 -0.06 0.03 -0.08 -0.04 6.97 6.82 1mpvA3 HIS 31 HE1 -0.16 -0.06 -0.05 -0.04 7.75 7.43 1mpvA3 TRP 32 H 0.30 0.17 0.12 -0.55 7.97 8.01 1mpvA3 TRP 32 HA 0.07 0.13 0.66 -0.75 4.62 4.72 1mpvA3 TRP 32 HB2 0.06 0.01 0.08 -0.04 3.23 3.34 1mpvA3 TRP 32 HB3 0.04 0.00 -0.12 -0.04 3.23 3.11 1mpvA3 TRP 32 HD1 0.27 0.02 -0.01 -0.04 7.22 7.46 1mpvA3 TRP 32 HE1 0.04 0.03 -0.07 -0.04 10.20 10.16 1mpvA3 TRP 32 HE3 0.14 -0.01 -0.69 -0.04 7.59 6.98 1mpvA3 TRP 32 HZ2 -0.17 0.02 -0.05 -0.04 7.44 7.19 1mpvA3 TRP 32 HZ3 0.15 0.06 -0.03 -0.04 7.13 7.28 1mpvA3 TRP 32 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 1mpvA3 VAL 33 H -0.10 0.70 0.28 -0.55 8.24 8.57 1mpvA3 VAL 33 HA -0.19 0.12 0.80 -0.75 4.13 4.11 1mpvA3 VAL 33 HB -0.63 0.02 0.12 -0.04 2.12 1.58 1mpvA3 VAL 33 HG13 -0.08 -0.01 -0.09 -0.04 0.97 0.75 1mpvA3 VAL 33 HG23 -0.33 0.02 -0.23 -0.04 0.95 0.38 1mpvA3 CYS 34 H -0.06 0.26 0.04 -0.55 8.50 8.19 1mpvA3 CYS 34 HA 0.04 0.14 0.65 -0.75 4.58 4.65 1mpvA3 CYS 34 HB2 -0.00 0.03 0.09 -0.04 2.97 3.04 1mpvA3 CYS 34 HB3 0.02 0.05 0.08 -0.04 2.97 3.08