============================================================================= 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 -4.156 -3.049 11.173 -99.200 -91.000 TRP 3 1.040 2.509 2.547 10.686 -99.200 -91.000 TRP6 3 1.020 2.975 3.017 8.382 -99.200 -91.000 HIS 9 0.900 2.226 -3.278 5.051 -99.200 -91.000 TRP 10 1.040 -1.311 3.945 6.229 -99.200 -91.000 TRP6 10 1.020 -2.205 4.485 8.387 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mpvA4 CYS 23 H -0.05 0.06 0.04 -0.55 8.50 8.00 1mpvA4 CYS 23 HA 0.10 -0.06 0.15 -0.75 4.58 4.01 1mpvA4 CYS 23 HB2 0.11 -0.02 -0.17 -0.04 2.97 2.85 1mpvA4 CYS 23 HB3 0.18 -0.06 -0.41 -0.04 2.97 2.65 1mpvA4 HIS 24 H -0.01 0.62 0.27 -0.55 8.41 8.75 1mpvA4 HIS 24 HA 0.41 0.14 0.83 -0.75 4.63 5.26 1mpvA4 HIS 24 HB2 0.14 0.01 0.08 -0.04 3.26 3.46 1mpvA4 HIS 24 HB3 0.14 0.01 0.07 -0.04 3.20 3.38 1mpvA4 HIS 24 HD2 0.01 0.04 -0.46 -0.04 6.97 6.51 1mpvA4 HIS 24 HE1 0.02 -0.03 -0.05 -0.04 7.75 7.65 1mpvA4 TRP 25 H 0.35 0.17 0.13 -0.55 7.97 8.07 1mpvA4 TRP 25 HA -0.67 0.10 0.54 -0.75 4.62 3.83 1mpvA4 TRP 25 HB2 -1.29 0.04 0.02 -0.04 3.23 1.95 1mpvA4 TRP 25 HB3 -0.30 -0.01 0.15 -0.04 3.23 3.03 1mpvA4 TRP 25 HD1 -0.17 -0.04 -0.10 -0.04 7.22 6.87 1mpvA4 TRP 25 HE1 -0.16 0.03 -0.09 -0.04 10.20 9.95 1mpvA4 TRP 25 HE3 -2.46 -0.03 -0.31 -0.04 7.59 4.75 1mpvA4 TRP 25 HZ2 -0.15 0.06 -0.09 -0.04 7.44 7.22 1mpvA4 TRP 25 HZ3 -0.47 -0.03 -0.18 -0.04 7.13 6.41 1mpvA4 TRP 25 HH2 -0.12 0.14 -0.20 -0.04 7.19 6.98 1mpvA4 ASP 26 H -0.58 0.67 0.34 -0.55 8.40 8.29 1mpvA4 ASP 26 HA -0.14 0.09 0.81 -0.75 4.63 4.64 1mpvA4 ASP 26 HB2 -0.03 0.07 0.09 -0.04 2.71 2.79 1mpvA4 ASP 26 HB3 -0.08 0.13 0.22 -0.04 2.70 2.93 1mpvA4 LEU 27 H -0.26 0.33 0.07 -0.55 8.37 7.97 1mpvA4 LEU 27 HA -0.40 0.08 0.37 -0.75 4.35 3.65 1mpvA4 LEU 27 HB2 0.16 0.04 0.06 -0.04 1.64 1.87 1mpvA4 LEU 27 HB3 -0.02 -0.01 0.07 -0.04 1.64 1.64 1mpvA4 LEU 27 HG 0.02 0.05 -0.15 -0.04 1.64 1.52 1mpvA4 LEU 27 HD13 0.27 0.01 0.02 -0.04 0.93 1.18 1mpvA4 LEU 27 HD23 0.08 0.00 -0.02 -0.04 0.89 0.91 1mpvA4 LEU 28 H -0.18 0.02 -0.22 -0.55 8.37 7.44 1mpvA4 LEU 28 HA -0.09 0.10 0.30 -0.75 4.35 3.90 1mpvA4 LEU 28 HB2 -0.12 -0.06 0.05 -0.04 1.64 1.46 1mpvA4 LEU 28 HB3 -0.08 0.07 0.00 -0.04 1.64 1.59 1mpvA4 LEU 28 HG -0.07 -0.09 0.07 -0.04 1.64 1.50 1mpvA4 LEU 28 HD13 -0.03 0.02 0.01 -0.04 0.93 0.88 1mpvA4 LEU 28 HD23 -0.04 0.02 -0.01 -0.04 0.89 0.82 1mpvA4 VAL 29 H -0.32 0.00 -0.18 -0.55 8.24 7.19 1mpvA4 VAL 29 HA -0.26 0.15 0.66 -0.75 4.13 3.93 1mpvA4 VAL 29 HB -1.09 -0.03 0.01 -0.04 2.12 0.97 1mpvA4 VAL 29 HG13 -0.56 0.01 -0.11 -0.04 0.97 0.28 1mpvA4 VAL 29 HG23 -0.22 -0.01 -0.05 -0.04 0.95 0.63 1mpvA4 ARG 30 H -0.58 0.18 -0.07 -0.55 8.46 7.44 1mpvA4 ARG 30 HA -0.81 -0.03 0.30 -0.75 4.34 3.04 1mpvA4 ARG 30 HB2 -0.09 0.14 0.44 -0.04 1.90 2.35 1mpvA4 ARG 30 HB3 0.16 -0.09 0.16 -0.04 1.80 1.99 1mpvA4 ARG 30 HG2 0.07 -0.08 -0.01 -0.04 1.67 1.61 1mpvA4 ARG 30 HG3 -0.12 0.12 -0.56 -0.04 1.67 1.07 1mpvA4 ARG 30 HD2 0.05 -0.08 0.01 -0.04 3.22 3.16 1mpvA4 ARG 30 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.11 1mpvA4 HIS 31 H -1.01 0.44 0.22 -0.55 8.41 7.52 1mpvA4 HIS 31 HA -0.43 0.11 0.49 -0.75 4.63 4.05 1mpvA4 HIS 31 HB2 -0.07 -0.01 0.11 -0.04 3.26 3.25 1mpvA4 HIS 31 HB3 -0.16 0.15 -0.13 -0.04 3.20 3.01 1mpvA4 HIS 31 HD2 -0.07 0.03 -0.07 -0.04 6.97 6.81 1mpvA4 HIS 31 HE1 -0.16 -0.06 -0.05 -0.04 7.75 7.44 1mpvA4 TRP 32 H 0.22 0.17 0.12 -0.55 7.97 7.93 1mpvA4 TRP 32 HA 0.03 0.12 0.64 -0.75 4.62 4.65 1mpvA4 TRP 32 HB2 0.04 0.01 0.07 -0.04 3.23 3.31 1mpvA4 TRP 32 HB3 0.02 -0.00 -0.11 -0.04 3.23 3.10 1mpvA4 TRP 32 HD1 0.27 0.02 -0.00 -0.04 7.22 7.46 1mpvA4 TRP 32 HE1 0.09 0.03 -0.06 -0.04 10.20 10.22 1mpvA4 TRP 32 HE3 0.14 -0.02 -0.69 -0.04 7.59 6.98 1mpvA4 TRP 32 HZ2 -0.12 0.01 -0.05 -0.04 7.44 7.24 1mpvA4 TRP 32 HZ3 0.16 0.05 -0.04 -0.04 7.13 7.27 1mpvA4 TRP 32 HH2 0.02 0.01 -0.02 -0.04 7.19 7.15 1mpvA4 VAL 33 H -0.09 0.68 0.26 -0.55 8.24 8.54 1mpvA4 VAL 33 HA -0.20 0.12 0.78 -0.75 4.13 4.07 1mpvA4 VAL 33 HB -0.67 -0.00 0.12 -0.04 2.12 1.53 1mpvA4 VAL 33 HG13 -0.08 -0.00 -0.08 -0.04 0.97 0.77 1mpvA4 VAL 33 HG23 -0.33 0.01 -0.22 -0.04 0.95 0.37 1mpvA4 CYS 34 H -0.07 0.23 0.04 -0.55 8.50 8.15 1mpvA4 CYS 34 HA 0.04 0.15 0.66 -0.75 4.58 4.67 1mpvA4 CYS 34 HB2 -0.01 0.02 0.09 -0.04 2.97 3.03 1mpvA4 CYS 34 HB3 0.01 0.06 0.08 -0.04 2.97 3.08