============================================================================= 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 -4.219 -2.874 11.251 -99.200 -91.000 TRP 3 1.040 2.556 2.608 10.532 -99.200 -91.000 TRP6 3 1.020 3.047 3.032 8.224 -99.200 -91.000 HIS 9 0.900 1.781 -3.283 4.791 -99.200 -91.000 TRP 10 1.040 -1.331 3.882 6.121 -99.200 -91.000 TRP6 10 1.020 -2.286 4.481 8.238 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mpvA16 CYS 23 H 0.07 0.12 0.05 -0.55 8.50 8.19 1mpvA16 CYS 23 HA 0.10 -0.02 -0.01 -0.75 4.58 3.90 1mpvA16 CYS 23 HB2 -0.04 0.00 0.08 -0.04 2.97 2.98 1mpvA16 CYS 23 HB3 -0.03 -0.03 -0.09 -0.04 2.97 2.78 1mpvA16 HIS 24 H 0.01 0.55 0.25 -0.55 8.41 8.68 1mpvA16 HIS 24 HA 0.40 0.14 0.82 -0.75 4.63 5.23 1mpvA16 HIS 24 HB2 0.11 0.02 0.06 -0.04 3.26 3.41 1mpvA16 HIS 24 HB3 0.12 0.02 0.04 -0.04 3.20 3.34 1mpvA16 HIS 24 HD2 -0.04 0.04 -0.35 -0.04 6.97 6.58 1mpvA16 HIS 24 HE1 0.00 -0.04 -0.03 -0.04 7.75 7.64 1mpvA16 TRP 25 H 0.24 0.17 0.14 -0.55 7.97 7.98 1mpvA16 TRP 25 HA -0.81 0.11 0.59 -0.75 4.62 3.76 1mpvA16 TRP 25 HB2 -1.44 0.03 0.03 -0.04 3.23 1.81 1mpvA16 TRP 25 HB3 -0.37 -0.01 0.16 -0.04 3.23 2.96 1mpvA16 TRP 25 HD1 -0.19 -0.04 -0.11 -0.04 7.22 6.84 1mpvA16 TRP 25 HE1 -0.15 0.03 -0.09 -0.04 10.20 9.94 1mpvA16 TRP 25 HE3 -2.45 -0.04 -0.32 -0.04 7.59 4.75 1mpvA16 TRP 25 HZ2 -0.12 0.05 -0.11 -0.04 7.44 7.22 1mpvA16 TRP 25 HZ3 -0.37 -0.03 -0.18 -0.04 7.13 6.50 1mpvA16 TRP 25 HH2 -0.09 0.14 -0.20 -0.04 7.19 6.99 1mpvA16 ASP 26 H -0.80 0.66 0.36 -0.55 8.40 8.08 1mpvA16 ASP 26 HA -0.20 0.10 0.80 -0.75 4.63 4.57 1mpvA16 ASP 26 HB2 -0.23 0.07 0.08 -0.04 2.71 2.59 1mpvA16 ASP 26 HB3 -0.40 0.08 0.19 -0.04 2.70 2.53 1mpvA16 LEU 27 H -0.24 0.33 0.09 -0.55 8.37 7.99 1mpvA16 LEU 27 HA -0.33 0.09 0.39 -0.75 4.35 3.75 1mpvA16 LEU 27 HB2 0.14 0.06 0.06 -0.04 1.64 1.86 1mpvA16 LEU 27 HB3 0.24 0.03 0.05 -0.04 1.64 1.92 1mpvA16 LEU 27 HG -0.02 -0.12 0.08 -0.04 1.64 1.54 1mpvA16 LEU 27 HD13 0.01 0.02 -0.20 -0.04 0.93 0.73 1mpvA16 LEU 27 HD23 0.08 0.02 0.03 -0.04 0.89 0.98 1mpvA16 LEU 28 H -0.14 0.00 -0.26 -0.55 8.37 7.43 1mpvA16 LEU 28 HA -0.05 0.12 0.37 -0.75 4.35 4.03 1mpvA16 LEU 28 HB2 -0.05 0.00 0.08 -0.04 1.64 1.63 1mpvA16 LEU 28 HB3 -0.07 -0.09 0.07 -0.04 1.64 1.52 1mpvA16 LEU 28 HG -0.05 0.05 -0.23 -0.04 1.64 1.37 1mpvA16 LEU 28 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 1mpvA16 LEU 28 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 1mpvA16 VAL 29 H -0.15 -0.00 -0.13 -0.55 8.24 7.42 1mpvA16 VAL 29 HA -0.14 0.16 0.62 -0.75 4.13 4.01 1mpvA16 VAL 29 HB -0.24 -0.04 0.02 -0.04 2.12 1.82 1mpvA16 VAL 29 HG13 -0.49 0.01 -0.09 -0.04 0.97 0.36 1mpvA16 VAL 29 HG23 -0.12 -0.01 -0.05 -0.04 0.95 0.73 1mpvA16 ARG 30 H -0.35 0.17 -0.09 -0.55 8.46 7.64 1mpvA16 ARG 30 HA -0.64 -0.02 0.29 -0.75 4.34 3.21 1mpvA16 ARG 30 HB2 -0.04 0.15 0.35 -0.04 1.90 2.33 1mpvA16 ARG 30 HB3 0.18 -0.08 0.13 -0.04 1.80 2.00 1mpvA16 ARG 30 HG2 0.09 -0.05 -0.04 -0.04 1.67 1.63 1mpvA16 ARG 30 HG3 -0.06 0.08 -0.62 -0.04 1.67 1.02 1mpvA16 ARG 30 HD2 0.06 -0.08 -0.01 -0.04 3.22 3.15 1mpvA16 ARG 30 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 1mpvA16 HIS 31 H -0.92 0.42 0.21 -0.55 8.41 7.58 1mpvA16 HIS 31 HA -0.46 0.13 0.49 -0.75 4.63 4.04 1mpvA16 HIS 31 HB2 -0.08 -0.03 0.13 -0.04 3.26 3.24 1mpvA16 HIS 31 HB3 -0.18 0.14 -0.20 -0.04 3.20 2.93 1mpvA16 HIS 31 HD2 -0.43 -0.08 -0.00 -0.04 6.97 6.41 1mpvA16 HIS 31 HE1 -0.07 -0.01 -0.04 -0.04 7.75 7.58 1mpvA16 TRP 32 H 0.15 0.18 0.13 -0.55 7.97 7.88 1mpvA16 TRP 32 HA -0.14 0.13 0.73 -0.75 4.62 4.58 1mpvA16 TRP 32 HB2 0.01 0.01 0.06 -0.04 3.23 3.27 1mpvA16 TRP 32 HB3 -0.03 0.01 -0.13 -0.04 3.23 3.03 1mpvA16 TRP 32 HD1 0.27 0.01 -0.02 -0.04 7.22 7.44 1mpvA16 TRP 32 HE1 0.11 0.03 -0.07 -0.04 10.20 10.23 1mpvA16 TRP 32 HE3 0.08 -0.01 -0.67 -0.04 7.59 6.94 1mpvA16 TRP 32 HZ2 -0.09 0.01 -0.05 -0.04 7.44 7.27 1mpvA16 TRP 32 HZ3 0.14 0.07 -0.02 -0.04 7.13 7.27 1mpvA16 TRP 32 HH2 0.03 0.01 -0.02 -0.04 7.19 7.17 1mpvA16 VAL 33 H -0.23 0.69 0.24 -0.55 8.24 8.39 1mpvA16 VAL 33 HA -0.24 0.12 0.78 -0.75 4.13 4.03 1mpvA16 VAL 33 HB -0.82 0.03 0.15 -0.04 2.12 1.44 1mpvA16 VAL 33 HG13 -0.07 -0.00 -0.07 -0.04 0.97 0.78 1mpvA16 VAL 33 HG23 -0.59 0.01 -0.19 -0.04 0.95 0.14 1mpvA16 CYS 34 H -0.05 0.24 0.01 -0.55 8.50 8.15 1mpvA16 CYS 34 HA 0.04 0.20 0.58 -0.75 4.58 4.65 1mpvA16 CYS 34 HB2 0.00 0.04 0.07 -0.04 2.97 3.04 1mpvA16 CYS 34 HB3 0.01 0.05 0.06 -0.04 2.97 3.05