============================================================================= 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 -4.563 -2.828 11.377 -99.200 -91.000 TRP 3 1.040 2.587 2.687 10.215 -99.200 -91.000 TRP6 3 1.020 2.966 3.048 7.876 -99.200 -91.000 HIS 9 0.900 1.940 -3.575 5.342 -99.200 -91.000 TRP 10 1.040 -1.450 3.861 6.074 -99.200 -91.000 TRP6 10 1.020 -2.280 4.490 8.234 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mpvA2 CYS 23 H 0.07 0.11 0.04 -0.55 8.50 8.17 1mpvA2 CYS 23 HA 0.16 -0.03 -0.12 -0.75 4.58 3.83 1mpvA2 CYS 23 HB2 -0.07 0.00 0.06 -0.04 2.97 2.92 1mpvA2 CYS 23 HB3 0.02 -0.05 -0.15 -0.04 2.97 2.74 1mpvA2 HIS 24 H 0.06 0.59 0.18 -0.55 8.41 8.70 1mpvA2 HIS 24 HA 0.46 0.14 0.84 -0.75 4.63 5.31 1mpvA2 HIS 24 HB2 0.15 0.02 0.05 -0.04 3.26 3.44 1mpvA2 HIS 24 HB3 0.16 0.03 0.01 -0.04 3.20 3.35 1mpvA2 HIS 24 HD2 0.04 0.02 -0.20 -0.04 6.97 6.78 1mpvA2 HIS 24 HE1 0.03 -0.04 0.00 -0.04 7.75 7.70 1mpvA2 TRP 25 H 0.27 0.18 0.11 -0.55 7.97 7.98 1mpvA2 TRP 25 HA -0.66 0.10 0.45 -0.75 4.62 3.76 1mpvA2 TRP 25 HB2 -1.62 0.02 0.01 -0.04 3.23 1.60 1mpvA2 TRP 25 HB3 -0.39 -0.00 0.12 -0.04 3.23 2.91 1mpvA2 TRP 25 HD1 -0.20 -0.04 -0.18 -0.04 7.22 6.75 1mpvA2 TRP 25 HE1 -0.17 0.03 -0.11 -0.04 10.20 9.91 1mpvA2 TRP 25 HE3 -2.34 -0.04 -0.35 -0.04 7.59 4.82 1mpvA2 TRP 25 HZ2 -0.14 0.06 -0.08 -0.04 7.44 7.24 1mpvA2 TRP 25 HZ3 -0.34 -0.03 -0.17 -0.04 7.13 6.55 1mpvA2 TRP 25 HH2 -0.10 0.11 -0.15 -0.04 7.19 7.01 1mpvA2 ASP 26 H -0.58 0.68 0.40 -0.55 8.40 8.35 1mpvA2 ASP 26 HA -0.14 0.10 0.79 -0.75 4.63 4.62 1mpvA2 ASP 26 HB2 -0.10 0.08 0.13 -0.04 2.71 2.78 1mpvA2 ASP 26 HB3 -0.11 0.08 0.26 -0.04 2.70 2.88 1mpvA2 LEU 27 H -0.15 0.27 0.15 -0.55 8.37 8.09 1mpvA2 LEU 27 HA -0.19 0.10 0.35 -0.75 4.35 3.86 1mpvA2 LEU 27 HB2 -0.03 -0.04 0.12 -0.04 1.64 1.65 1mpvA2 LEU 27 HB3 0.01 0.07 -0.00 -0.04 1.64 1.68 1mpvA2 LEU 27 HG 0.14 0.04 0.04 -0.04 1.64 1.82 1mpvA2 LEU 27 HD13 0.06 0.01 0.03 -0.04 0.93 0.99 1mpvA2 LEU 27 HD23 0.26 0.01 -0.01 -0.04 0.89 1.11 1mpvA2 LEU 28 H -0.15 0.02 -0.14 -0.55 8.37 7.55 1mpvA2 LEU 28 HA -0.10 0.10 0.28 -0.75 4.35 3.88 1mpvA2 LEU 28 HB2 -0.08 0.00 0.09 -0.04 1.64 1.62 1mpvA2 LEU 28 HB3 -0.13 -0.09 0.08 -0.04 1.64 1.46 1mpvA2 LEU 28 HG -0.11 0.05 -0.23 -0.04 1.64 1.31 1mpvA2 LEU 28 HD13 -0.06 0.01 0.02 -0.04 0.93 0.86 1mpvA2 LEU 28 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.78 1mpvA2 VAL 29 H -0.34 -0.01 -0.15 -0.55 8.24 7.18 1mpvA2 VAL 29 HA -0.28 0.16 0.61 -0.75 4.13 3.86 1mpvA2 VAL 29 HB -1.10 -0.05 -0.01 -0.04 2.12 0.91 1mpvA2 VAL 29 HG13 -0.59 0.02 -0.10 -0.04 0.97 0.26 1mpvA2 VAL 29 HG23 -0.24 -0.01 -0.05 -0.04 0.95 0.61 1mpvA2 ARG 30 H -0.60 0.17 -0.17 -0.55 8.46 7.32 1mpvA2 ARG 30 HA -1.10 0.01 0.30 -0.75 4.34 2.80 1mpvA2 ARG 30 HB2 -0.14 0.20 0.33 -0.04 1.90 2.25 1mpvA2 ARG 30 HB3 0.11 -0.09 0.16 -0.04 1.80 1.94 1mpvA2 ARG 30 HG2 0.01 -0.03 0.01 -0.04 1.67 1.61 1mpvA2 ARG 30 HG3 -0.12 0.11 -0.38 -0.04 1.67 1.24 1mpvA2 ARG 30 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.19 1mpvA2 ARG 30 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 1mpvA2 HIS 31 H -1.10 0.32 0.18 -0.55 8.41 7.27 1mpvA2 HIS 31 HA -0.52 0.13 0.44 -0.75 4.63 3.92 1mpvA2 HIS 31 HB2 -0.10 -0.00 0.05 -0.04 3.26 3.17 1mpvA2 HIS 31 HB3 -0.21 0.19 -0.13 -0.04 3.20 3.01 1mpvA2 HIS 31 HD2 -0.09 0.05 -0.09 -0.04 6.97 6.79 1mpvA2 HIS 31 HE1 -0.19 -0.05 -0.04 -0.04 7.75 7.43 1mpvA2 TRP 32 H 0.23 0.20 0.08 -0.55 7.97 7.93 1mpvA2 TRP 32 HA 0.06 0.09 0.50 -0.75 4.62 4.52 1mpvA2 TRP 32 HB2 0.07 0.02 0.10 -0.04 3.23 3.38 1mpvA2 TRP 32 HB3 0.05 0.00 -0.17 -0.04 3.23 3.06 1mpvA2 TRP 32 HD1 0.29 0.02 -0.02 -0.04 7.22 7.47 1mpvA2 TRP 32 HE1 0.04 0.03 -0.07 -0.04 10.20 10.17 1mpvA2 TRP 32 HE3 0.15 -0.06 -0.70 -0.04 7.59 6.94 1mpvA2 TRP 32 HZ2 -0.15 0.02 -0.05 -0.04 7.44 7.21 1mpvA2 TRP 32 HZ3 0.15 0.06 -0.03 -0.04 7.13 7.28 1mpvA2 TRP 32 HH2 0.01 0.02 -0.02 -0.04 7.19 7.15 1mpvA2 VAL 33 H -0.19 0.69 0.27 -0.55 8.24 8.46 1mpvA2 VAL 33 HA -0.25 0.11 0.76 -0.75 4.13 4.00 1mpvA2 VAL 33 HB -0.84 0.07 0.25 -0.04 2.12 1.56 1mpvA2 VAL 33 HG13 -0.07 -0.00 -0.05 -0.04 0.97 0.80 1mpvA2 VAL 33 HG23 -0.30 0.01 -0.03 -0.04 0.95 0.58 1mpvA2 CYS 34 H -0.05 0.28 0.02 -0.55 8.50 8.20 1mpvA2 CYS 34 HA 0.07 0.20 0.52 -0.75 4.58 4.62 1mpvA2 CYS 34 HB2 0.00 0.04 0.06 -0.04 2.97 3.04 1mpvA2 CYS 34 HB3 0.02 0.04 0.05 -0.04 2.97 3.03