============================================================================= 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 -4.817 -2.978 11.208 -99.200 -91.000 TRP 3 1.040 2.548 2.525 10.407 -99.200 -91.000 TRP6 3 1.020 3.028 2.950 8.097 -99.200 -91.000 HIS 9 0.900 1.615 -3.561 5.046 -99.200 -91.000 TRP 10 1.040 -1.416 3.832 6.236 -99.200 -91.000 TRP6 10 1.020 -2.325 4.388 8.385 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mpvA13 CYS 23 H -0.01 0.06 0.07 -0.55 8.50 8.07 1mpvA13 CYS 23 HA 0.14 -0.01 0.24 -0.75 4.58 4.19 1mpvA13 CYS 23 HB2 0.02 -0.03 -0.16 -0.04 2.97 2.76 1mpvA13 CYS 23 HB3 0.18 -0.04 -0.43 -0.04 2.97 2.64 1mpvA13 HIS 24 H -0.04 0.67 0.23 -0.55 8.41 8.72 1mpvA13 HIS 24 HA 0.42 0.14 0.87 -0.75 4.63 5.30 1mpvA13 HIS 24 HB2 0.11 0.02 0.03 -0.04 3.26 3.39 1mpvA13 HIS 24 HB3 0.13 0.03 -0.03 -0.04 3.20 3.29 1mpvA13 HIS 24 HD2 -0.01 -0.00 -0.18 -0.04 6.97 6.73 1mpvA13 HIS 24 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 1mpvA13 TRP 25 H 0.20 0.18 0.13 -0.55 7.97 7.93 1mpvA13 TRP 25 HA -0.76 0.12 0.51 -0.75 4.62 3.73 1mpvA13 TRP 25 HB2 -1.74 0.02 0.02 -0.04 3.23 1.49 1mpvA13 TRP 25 HB3 -0.45 -0.00 0.14 -0.04 3.23 2.88 1mpvA13 TRP 25 HD1 -0.21 -0.05 -0.14 -0.04 7.22 6.78 1mpvA13 TRP 25 HE1 -0.15 0.03 -0.09 -0.04 10.20 9.94 1mpvA13 TRP 25 HE3 -2.31 -0.04 -0.36 -0.04 7.59 4.83 1mpvA13 TRP 25 HZ2 -0.12 0.06 -0.08 -0.04 7.44 7.26 1mpvA13 TRP 25 HZ3 -0.29 -0.02 -0.20 -0.04 7.13 6.58 1mpvA13 TRP 25 HH2 -0.08 0.13 -0.18 -0.04 7.19 7.02 1mpvA13 ASP 26 H -0.72 0.66 0.41 -0.55 8.40 8.20 1mpvA13 ASP 26 HA -0.20 0.10 0.84 -0.75 4.63 4.62 1mpvA13 ASP 26 HB2 -0.19 0.09 0.12 -0.04 2.71 2.69 1mpvA13 ASP 26 HB3 -0.32 0.06 0.24 -0.04 2.70 2.63 1mpvA13 LEU 27 H -0.19 0.29 0.12 -0.55 8.37 8.04 1mpvA13 LEU 27 HA -0.27 0.10 0.36 -0.75 4.35 3.78 1mpvA13 LEU 27 HB2 0.17 0.05 0.07 -0.04 1.64 1.89 1mpvA13 LEU 27 HB3 0.01 -0.01 0.09 -0.04 1.64 1.68 1mpvA13 LEU 27 HG 0.05 0.04 -0.12 -0.04 1.64 1.57 1mpvA13 LEU 27 HD13 0.29 0.01 0.02 -0.04 0.93 1.21 1mpvA13 LEU 27 HD23 0.08 0.01 -0.01 -0.04 0.89 0.92 1mpvA13 LEU 28 H -0.13 0.02 -0.16 -0.55 8.37 7.55 1mpvA13 LEU 28 HA -0.06 0.11 0.33 -0.75 4.35 3.98 1mpvA13 LEU 28 HB2 -0.08 -0.08 0.08 -0.04 1.64 1.51 1mpvA13 LEU 28 HB3 -0.06 0.08 -0.02 -0.04 1.64 1.60 1mpvA13 LEU 28 HG -0.03 0.04 0.02 -0.04 1.64 1.63 1mpvA13 LEU 28 HD13 -0.02 0.02 0.00 -0.04 0.93 0.89 1mpvA13 LEU 28 HD23 -0.04 -0.02 0.05 -0.04 0.89 0.84 1mpvA13 VAL 29 H -0.17 -0.01 -0.17 -0.55 8.24 7.33 1mpvA13 VAL 29 HA -0.17 0.16 0.62 -0.75 4.13 3.99 1mpvA13 VAL 29 HB -0.29 -0.05 0.01 -0.04 2.12 1.75 1mpvA13 VAL 29 HG13 -0.56 0.01 -0.11 -0.04 0.97 0.28 1mpvA13 VAL 29 HG23 -0.15 -0.01 -0.06 -0.04 0.95 0.70 1mpvA13 ARG 30 H -0.41 0.13 -0.18 -0.55 8.46 7.45 1mpvA13 ARG 30 HA -0.92 -0.02 0.31 -0.75 4.34 2.96 1mpvA13 ARG 30 HB2 -0.07 0.19 0.29 -0.04 1.90 2.27 1mpvA13 ARG 30 HB3 0.17 -0.09 0.15 -0.04 1.80 1.99 1mpvA13 ARG 30 HG2 0.08 -0.02 0.01 -0.04 1.67 1.70 1mpvA13 ARG 30 HG3 -0.06 0.10 -0.42 -0.04 1.67 1.25 1mpvA13 ARG 30 HD2 0.06 -0.01 -0.03 -0.04 3.22 3.21 1mpvA13 ARG 30 HD3 0.05 -0.00 -0.02 -0.04 3.22 3.20 1mpvA13 HIS 31 H -1.02 0.40 0.19 -0.55 8.41 7.43 1mpvA13 HIS 31 HA -0.44 0.13 0.45 -0.75 4.63 4.02 1mpvA13 HIS 31 HB2 -0.09 -0.02 0.08 -0.04 3.26 3.19 1mpvA13 HIS 31 HB3 -0.20 0.17 -0.19 -0.04 3.20 2.94 1mpvA13 HIS 31 HD2 -0.45 -0.07 -0.00 -0.04 6.97 6.41 1mpvA13 HIS 31 HE1 -0.08 0.01 -0.07 -0.04 7.75 7.57 1mpvA13 TRP 32 H 0.19 0.21 0.09 -0.55 7.97 7.90 1mpvA13 TRP 32 HA -0.06 0.09 0.59 -0.75 4.62 4.49 1mpvA13 TRP 32 HB2 0.05 0.02 0.09 -0.04 3.23 3.34 1mpvA13 TRP 32 HB3 0.00 0.01 -0.18 -0.04 3.23 3.02 1mpvA13 TRP 32 HD1 0.28 0.02 -0.03 -0.04 7.22 7.45 1mpvA13 TRP 32 HE1 0.05 0.03 -0.07 -0.04 10.20 10.17 1mpvA13 TRP 32 HE3 0.10 -0.04 -0.64 -0.04 7.59 6.96 1mpvA13 TRP 32 HZ2 -0.14 0.02 -0.05 -0.04 7.44 7.23 1mpvA13 TRP 32 HZ3 0.13 0.10 -0.03 -0.04 7.13 7.29 1mpvA13 TRP 32 HH2 0.01 0.02 -0.02 -0.04 7.19 7.16 1mpvA13 VAL 33 H -0.32 0.68 0.27 -0.55 8.24 8.33 1mpvA13 VAL 33 HA -0.30 0.11 0.78 -0.75 4.13 3.96 1mpvA13 VAL 33 HB -0.90 0.06 0.23 -0.04 2.12 1.47 1mpvA13 VAL 33 HG13 -0.11 0.01 -0.06 -0.04 0.97 0.77 1mpvA13 VAL 33 HG23 -0.55 -0.00 -0.04 -0.04 0.95 0.31 1mpvA13 CYS 34 H -0.07 0.22 0.04 -0.55 8.50 8.14 1mpvA13 CYS 34 HA 0.03 0.13 0.53 -0.75 4.58 4.52 1mpvA13 CYS 34 HB2 0.01 0.04 0.07 -0.04 2.97 3.05 1mpvA13 CYS 34 HB3 0.01 0.05 0.05 -0.04 2.97 3.04