============================================================================= 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 -4.487 -3.006 11.269 -99.200 -91.000 TRP 3 1.040 2.500 2.714 10.655 -99.200 -91.000 TRP6 3 1.020 2.985 2.979 8.322 -99.200 -91.000 HIS 9 0.900 2.050 -3.532 5.355 -99.200 -91.000 TRP 10 1.040 -1.321 3.943 6.487 -99.200 -91.000 TRP6 10 1.020 -2.272 4.475 8.624 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mpvA19 CYS 23 H 0.09 0.11 0.04 -0.55 8.50 8.19 1mpvA19 CYS 23 HA 0.17 -0.02 -0.10 -0.75 4.58 3.88 1mpvA19 CYS 23 HB2 -0.02 0.00 0.06 -0.04 2.97 2.97 1mpvA19 CYS 23 HB3 0.06 -0.04 -0.15 -0.04 2.97 2.80 1mpvA19 HIS 24 H 0.07 0.60 0.19 -0.55 8.41 8.72 1mpvA19 HIS 24 HA 0.44 0.14 0.84 -0.75 4.63 5.30 1mpvA19 HIS 24 HB2 0.13 0.01 0.05 -0.04 3.26 3.42 1mpvA19 HIS 24 HB3 0.15 0.03 0.01 -0.04 3.20 3.35 1mpvA19 HIS 24 HD2 0.01 0.01 -0.22 -0.04 6.97 6.73 1mpvA19 HIS 24 HE1 0.03 -0.03 -0.00 -0.04 7.75 7.70 1mpvA19 TRP 25 H 0.21 0.19 0.11 -0.55 7.97 7.93 1mpvA19 TRP 25 HA -0.80 0.09 0.44 -0.75 4.62 3.59 1mpvA19 TRP 25 HB2 -1.76 0.04 0.02 -0.04 3.23 1.49 1mpvA19 TRP 25 HB3 -0.43 0.00 0.16 -0.04 3.23 2.92 1mpvA19 TRP 25 HD1 -0.21 -0.02 -0.07 -0.04 7.22 6.88 1mpvA19 TRP 25 HE1 -0.16 0.03 -0.08 -0.04 10.20 9.94 1mpvA19 TRP 25 HE3 -2.21 -0.04 -0.37 -0.04 7.59 4.92 1mpvA19 TRP 25 HZ2 -0.13 0.06 -0.09 -0.04 7.44 7.23 1mpvA19 TRP 25 HZ3 -0.27 -0.04 -0.19 -0.04 7.13 6.59 1mpvA19 TRP 25 HH2 -0.09 0.14 -0.19 -0.04 7.19 7.01 1mpvA19 ASP 26 H -0.54 0.63 0.42 -0.55 8.40 8.36 1mpvA19 ASP 26 HA -0.23 0.10 0.84 -0.75 4.63 4.59 1mpvA19 ASP 26 HB2 -0.11 0.07 0.14 -0.04 2.71 2.77 1mpvA19 ASP 26 HB3 -0.08 0.08 0.29 -0.04 2.70 2.94 1mpvA19 LEU 27 H -0.40 0.33 0.06 -0.55 8.37 7.82 1mpvA19 LEU 27 HA -0.73 0.08 0.37 -0.75 4.35 3.32 1mpvA19 LEU 27 HB2 0.06 0.04 0.06 -0.04 1.64 1.75 1mpvA19 LEU 27 HB3 -0.07 -0.01 0.07 -0.04 1.64 1.59 1mpvA19 LEU 27 HG 0.11 0.02 0.02 -0.04 1.64 1.76 1mpvA19 LEU 27 HD13 0.21 0.00 -0.02 -0.04 0.93 1.09 1mpvA19 LEU 27 HD23 -0.01 0.02 -0.20 -0.04 0.89 0.66 1mpvA19 LEU 28 H -0.23 0.02 -0.16 -0.55 8.37 7.45 1mpvA19 LEU 28 HA -0.12 0.09 0.26 -0.75 4.35 3.83 1mpvA19 LEU 28 HB2 -0.14 -0.09 0.06 -0.04 1.64 1.43 1mpvA19 LEU 28 HB3 -0.10 0.08 -0.02 -0.04 1.64 1.55 1mpvA19 LEU 28 HG -0.06 0.03 0.03 -0.04 1.64 1.60 1mpvA19 LEU 28 HD13 -0.05 0.02 0.01 -0.04 0.93 0.87 1mpvA19 LEU 28 HD23 -0.07 -0.02 0.06 -0.04 0.89 0.82 1mpvA19 VAL 29 H -0.35 -0.04 -0.24 -0.55 8.24 7.06 1mpvA19 VAL 29 HA -0.26 0.16 0.72 -0.75 4.13 3.99 1mpvA19 VAL 29 HB -1.05 -0.06 0.05 -0.04 2.12 1.02 1mpvA19 VAL 29 HG13 -0.50 0.01 -0.12 -0.04 0.97 0.32 1mpvA19 VAL 29 HG23 -0.20 -0.01 -0.04 -0.04 0.95 0.66 1mpvA19 ARG 30 H -0.68 0.19 0.02 -0.55 8.46 7.44 1mpvA19 ARG 30 HA -0.87 -0.04 0.32 -0.75 4.34 3.00 1mpvA19 ARG 30 HB2 -0.18 0.13 -0.30 -0.04 1.90 1.51 1mpvA19 ARG 30 HB3 -0.16 0.05 0.53 -0.04 1.80 2.19 1mpvA19 ARG 30 HG2 0.24 -0.08 0.10 -0.04 1.67 1.89 1mpvA19 ARG 30 HG3 0.19 -0.04 0.04 -0.04 1.67 1.82 1mpvA19 ARG 30 HD2 0.03 0.04 0.02 -0.04 3.22 3.27 1mpvA19 ARG 30 HD3 0.05 -0.01 0.07 -0.04 3.22 3.29 1mpvA19 HIS 31 H -0.95 0.46 0.26 -0.55 8.41 7.63 1mpvA19 HIS 31 HA -0.21 0.13 0.57 -0.75 4.63 4.37 1mpvA19 HIS 31 HB2 -0.03 0.01 0.04 -0.04 3.26 3.24 1mpvA19 HIS 31 HB3 -0.12 0.16 -0.17 -0.04 3.20 3.03 1mpvA19 HIS 31 HD2 -0.07 0.05 -0.10 -0.04 6.97 6.80 1mpvA19 HIS 31 HE1 -0.18 -0.04 -0.01 -0.04 7.75 7.47 1mpvA19 TRP 32 H 0.35 0.20 0.10 -0.55 7.97 8.07 1mpvA19 TRP 32 HA 0.11 0.09 0.58 -0.75 4.62 4.64 1mpvA19 TRP 32 HB2 0.10 0.02 0.10 -0.04 3.23 3.41 1mpvA19 TRP 32 HB3 0.06 0.01 -0.17 -0.04 3.23 3.09 1mpvA19 TRP 32 HD1 0.29 0.02 -0.02 -0.04 7.22 7.48 1mpvA19 TRP 32 HE1 -0.07 0.03 -0.07 -0.04 10.20 10.06 1mpvA19 TRP 32 HE3 0.15 -0.05 -0.70 -0.04 7.59 6.95 1mpvA19 TRP 32 HZ2 -0.20 0.02 -0.05 -0.04 7.44 7.17 1mpvA19 TRP 32 HZ3 0.15 0.08 -0.03 -0.04 7.13 7.29 1mpvA19 TRP 32 HH2 0.00 0.02 -0.02 -0.04 7.19 7.15 1mpvA19 VAL 33 H -0.20 0.68 0.29 -0.55 8.24 8.47 1mpvA19 VAL 33 HA -0.23 0.11 0.76 -0.75 4.13 4.02 1mpvA19 VAL 33 HB -0.82 0.05 0.25 -0.04 2.12 1.55 1mpvA19 VAL 33 HG13 -0.07 -0.00 -0.05 -0.04 0.97 0.81 1mpvA19 VAL 33 HG23 -0.32 0.01 -0.03 -0.04 0.95 0.57 1mpvA19 CYS 34 H -0.04 0.27 0.03 -0.55 8.50 8.22 1mpvA19 CYS 34 HA 0.07 0.20 0.54 -0.75 4.58 4.64 1mpvA19 CYS 34 HB2 0.01 0.04 0.07 -0.04 2.97 3.05 1mpvA19 CYS 34 HB3 0.02 0.04 0.05 -0.04 2.97 3.04