============================================================================= 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 -4.664 -2.829 11.396 -99.200 -91.000 TRP 3 1.040 2.567 2.561 10.289 -99.200 -91.000 TRP6 3 1.020 2.985 3.011 7.971 -99.200 -91.000 HIS 9 0.900 1.558 -3.514 5.092 -99.200 -91.000 TRP 10 1.040 -1.476 3.829 6.072 -99.200 -91.000 TRP6 10 1.020 -2.307 4.469 8.228 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mpvA18 CYS 23 H 0.05 0.11 0.04 -0.55 8.50 8.15 1mpvA18 CYS 23 HA 0.13 -0.03 -0.11 -0.75 4.58 3.81 1mpvA18 CYS 23 HB2 -0.11 0.00 0.06 -0.04 2.97 2.88 1mpvA18 CYS 23 HB3 -0.04 -0.05 -0.15 -0.04 2.97 2.69 1mpvA18 HIS 24 H 0.02 0.59 0.18 -0.55 8.41 8.66 1mpvA18 HIS 24 HA 0.44 0.14 0.84 -0.75 4.63 5.29 1mpvA18 HIS 24 HB2 0.13 0.02 0.05 -0.04 3.26 3.42 1mpvA18 HIS 24 HB3 0.14 0.03 0.01 -0.04 3.20 3.34 1mpvA18 HIS 24 HD2 0.00 0.02 -0.20 -0.04 6.97 6.74 1mpvA18 HIS 24 HE1 0.01 -0.04 -0.00 -0.04 7.75 7.68 1mpvA18 TRP 25 H 0.27 0.18 0.11 -0.55 7.97 7.98 1mpvA18 TRP 25 HA -0.69 0.12 0.49 -0.75 4.62 3.79 1mpvA18 TRP 25 HB2 -1.59 0.02 0.01 -0.04 3.23 1.63 1mpvA18 TRP 25 HB3 -0.40 -0.00 0.13 -0.04 3.23 2.92 1mpvA18 TRP 25 HD1 -0.20 -0.05 -0.18 -0.04 7.22 6.75 1mpvA18 TRP 25 HE1 -0.16 0.02 -0.11 -0.04 10.20 9.91 1mpvA18 TRP 25 HE3 -2.44 -0.04 -0.35 -0.04 7.59 4.71 1mpvA18 TRP 25 HZ2 -0.13 0.05 -0.10 -0.04 7.44 7.22 1mpvA18 TRP 25 HZ3 -0.37 -0.02 -0.18 -0.04 7.13 6.52 1mpvA18 TRP 25 HH2 -0.10 0.12 -0.17 -0.04 7.19 6.99 1mpvA18 ASP 26 H -0.75 0.63 0.42 -0.55 8.40 8.16 1mpvA18 ASP 26 HA -0.18 0.12 0.84 -0.75 4.63 4.66 1mpvA18 ASP 26 HB2 -0.20 0.09 0.13 -0.04 2.71 2.69 1mpvA18 ASP 26 HB3 -0.33 0.06 0.24 -0.04 2.70 2.63 1mpvA18 LEU 27 H -0.14 0.30 0.12 -0.55 8.37 8.10 1mpvA18 LEU 27 HA -0.21 0.11 0.46 -0.75 4.35 3.95 1mpvA18 LEU 27 HB2 0.13 0.06 0.12 -0.04 1.64 1.92 1mpvA18 LEU 27 HB3 0.33 0.03 0.03 -0.04 1.64 1.99 1mpvA18 LEU 27 HG 0.06 0.02 0.10 -0.04 1.64 1.78 1mpvA18 LEU 27 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.76 1mpvA18 LEU 27 HD23 0.09 0.01 0.01 -0.04 0.89 0.96 1mpvA18 LEU 28 H -0.14 -0.03 -0.37 -0.55 8.37 7.28 1mpvA18 LEU 28 HA -0.05 0.18 0.62 -0.75 4.35 4.34 1mpvA18 LEU 28 HB2 -0.07 -0.08 0.09 -0.04 1.64 1.53 1mpvA18 LEU 28 HB3 -0.05 0.08 0.02 -0.04 1.64 1.64 1mpvA18 LEU 28 HG -0.04 -0.11 0.03 -0.04 1.64 1.47 1mpvA18 LEU 28 HD13 -0.02 0.02 0.01 -0.04 0.93 0.89 1mpvA18 LEU 28 HD23 -0.02 0.03 -0.04 -0.04 0.89 0.82 1mpvA18 VAL 29 H -0.16 -0.01 -0.03 -0.55 8.24 7.49 1mpvA18 VAL 29 HA -0.17 0.18 0.57 -0.75 4.13 3.95 1mpvA18 VAL 29 HB -0.32 -0.05 0.02 -0.04 2.12 1.73 1mpvA18 VAL 29 HG13 -0.59 0.02 -0.07 -0.04 0.97 0.29 1mpvA18 VAL 29 HG23 -0.15 -0.00 -0.05 -0.04 0.95 0.71 1mpvA18 ARG 30 H -0.37 0.06 -0.14 -0.55 8.46 7.46 1mpvA18 ARG 30 HA -0.86 0.00 0.31 -0.75 4.34 3.03 1mpvA18 ARG 30 HB2 -0.06 0.18 -0.02 -0.04 1.90 1.96 1mpvA18 ARG 30 HB3 0.18 -0.05 0.12 -0.04 1.80 2.01 1mpvA18 ARG 30 HG2 0.21 -0.05 -0.03 -0.04 1.67 1.75 1mpvA18 ARG 30 HG3 -0.04 0.02 -0.24 -0.04 1.67 1.37 1mpvA18 ARG 30 HD2 0.04 -0.05 -0.08 -0.04 3.22 3.09 1mpvA18 ARG 30 HD3 0.03 0.01 -0.06 -0.04 3.22 3.16 1mpvA18 HIS 31 H -1.05 0.38 0.18 -0.55 8.41 7.37 1mpvA18 HIS 31 HA -0.60 0.14 0.46 -0.75 4.63 3.87 1mpvA18 HIS 31 HB2 -0.12 -0.02 0.08 -0.04 3.26 3.16 1mpvA18 HIS 31 HB3 -0.24 0.18 -0.20 -0.04 3.20 2.91 1mpvA18 HIS 31 HD2 -0.47 -0.08 -0.03 -0.04 6.97 6.35 1mpvA18 HIS 31 HE1 -0.09 0.01 -0.07 -0.04 7.75 7.56 1mpvA18 TRP 32 H 0.12 0.21 0.09 -0.55 7.97 7.84 1mpvA18 TRP 32 HA -0.10 0.10 0.57 -0.75 4.62 4.43 1mpvA18 TRP 32 HB2 0.03 0.02 0.09 -0.04 3.23 3.33 1mpvA18 TRP 32 HB3 -0.01 0.00 -0.18 -0.04 3.23 3.01 1mpvA18 TRP 32 HD1 0.27 0.02 -0.02 -0.04 7.22 7.44 1mpvA18 TRP 32 HE1 0.10 0.03 -0.07 -0.04 10.20 10.23 1mpvA18 TRP 32 HE3 0.11 -0.07 -0.70 -0.04 7.59 6.89 1mpvA18 TRP 32 HZ2 -0.10 0.02 -0.06 -0.04 7.44 7.26 1mpvA18 TRP 32 HZ3 0.14 0.05 -0.03 -0.04 7.13 7.26 1mpvA18 TRP 32 HH2 0.02 0.02 -0.02 -0.04 7.19 7.16 1mpvA18 VAL 33 H -0.34 0.69 0.25 -0.55 8.24 8.29 1mpvA18 VAL 33 HA -0.30 0.12 0.78 -0.75 4.13 3.97 1mpvA18 VAL 33 HB -0.93 0.08 0.25 -0.04 2.12 1.48 1mpvA18 VAL 33 HG13 -0.09 -0.00 -0.05 -0.04 0.97 0.79 1mpvA18 VAL 33 HG23 -0.55 0.00 -0.04 -0.04 0.95 0.32 1mpvA18 CYS 34 H -0.05 0.28 0.01 -0.55 8.50 8.18 1mpvA18 CYS 34 HA 0.05 0.20 0.53 -0.75 4.58 4.60 1mpvA18 CYS 34 HB2 0.01 0.04 0.06 -0.04 2.97 3.04 1mpvA18 CYS 34 HB3 0.01 0.04 0.05 -0.04 2.97 3.03