============================================================================= 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 -4.294 -2.995 11.202 -99.200 -91.000 TRP 3 1.040 2.459 2.773 10.689 -99.200 -91.000 TRP6 3 1.020 2.958 3.049 8.359 -99.200 -91.000 HIS 9 0.900 2.166 -3.410 5.201 -99.200 -91.000 TRP 10 1.040 -1.289 3.869 6.299 -99.200 -91.000 TRP6 10 1.020 -2.296 4.427 8.403 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mpvA14 CYS 23 H 0.08 0.12 0.05 -0.55 8.50 8.21 1mpvA14 CYS 23 HA 0.14 -0.02 -0.02 -0.75 4.58 3.93 1mpvA14 CYS 23 HB2 -0.03 0.00 0.08 -0.04 2.97 2.99 1mpvA14 CYS 23 HB3 -0.01 -0.03 -0.09 -0.04 2.97 2.79 1mpvA14 HIS 24 H 0.07 0.58 0.25 -0.55 8.41 8.76 1mpvA14 HIS 24 HA 0.42 0.14 0.83 -0.75 4.63 5.27 1mpvA14 HIS 24 HB2 0.13 0.01 0.06 -0.04 3.26 3.43 1mpvA14 HIS 24 HB3 0.15 0.03 0.03 -0.04 3.20 3.36 1mpvA14 HIS 24 HD2 0.01 0.02 -0.31 -0.04 6.97 6.65 1mpvA14 HIS 24 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.68 1mpvA14 TRP 25 H 0.26 0.18 0.13 -0.55 7.97 7.99 1mpvA14 TRP 25 HA -0.79 0.09 0.53 -0.75 4.62 3.70 1mpvA14 TRP 25 HB2 -1.50 0.04 0.03 -0.04 3.23 1.75 1mpvA14 TRP 25 HB3 -0.37 -0.00 0.17 -0.04 3.23 2.99 1mpvA14 TRP 25 HD1 -0.20 -0.02 -0.05 -0.04 7.22 6.91 1mpvA14 TRP 25 HE1 -0.16 0.03 -0.07 -0.04 10.20 9.96 1mpvA14 TRP 25 HE3 -2.31 -0.04 -0.34 -0.04 7.59 4.86 1mpvA14 TRP 25 HZ2 -0.14 0.05 -0.11 -0.04 7.44 7.21 1mpvA14 TRP 25 HZ3 -0.35 -0.04 -0.19 -0.04 7.13 6.50 1mpvA14 TRP 25 HH2 -0.09 0.14 -0.21 -0.04 7.19 6.99 1mpvA14 ASP 26 H -0.53 0.61 0.34 -0.55 8.40 8.27 1mpvA14 ASP 26 HA -0.20 0.10 0.81 -0.75 4.63 4.58 1mpvA14 ASP 26 HB2 -0.08 0.06 0.09 -0.04 2.71 2.74 1mpvA14 ASP 26 HB3 -0.07 0.12 0.21 -0.04 2.70 2.93 1mpvA14 LEU 27 H -0.42 0.37 0.04 -0.55 8.37 7.81 1mpvA14 LEU 27 HA -0.74 0.08 0.38 -0.75 4.35 3.31 1mpvA14 LEU 27 HB2 0.05 0.06 0.06 -0.04 1.64 1.76 1mpvA14 LEU 27 HB3 0.05 0.04 0.06 -0.04 1.64 1.75 1mpvA14 LEU 27 HG -0.07 0.05 -0.21 -0.04 1.64 1.37 1mpvA14 LEU 27 HD13 0.05 0.01 -0.01 -0.04 0.93 0.94 1mpvA14 LEU 27 HD23 -0.06 -0.03 0.09 -0.04 0.89 0.86 1mpvA14 LEU 28 H -0.23 0.02 -0.26 -0.55 8.37 7.36 1mpvA14 LEU 28 HA -0.12 0.10 0.31 -0.75 4.35 3.88 1mpvA14 LEU 28 HB2 -0.09 0.00 0.08 -0.04 1.64 1.59 1mpvA14 LEU 28 HB3 -0.14 -0.08 0.07 -0.04 1.64 1.45 1mpvA14 LEU 28 HG -0.11 0.05 -0.23 -0.04 1.64 1.32 1mpvA14 LEU 28 HD13 -0.06 0.01 0.02 -0.04 0.93 0.86 1mpvA14 LEU 28 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.78 1mpvA14 VAL 29 H -0.34 0.02 -0.14 -0.55 8.24 7.24 1mpvA14 VAL 29 HA -0.27 0.16 0.66 -0.75 4.13 3.93 1mpvA14 VAL 29 HB -1.03 -0.02 0.01 -0.04 2.12 1.05 1mpvA14 VAL 29 HG13 -0.51 0.01 -0.06 -0.04 0.97 0.37 1mpvA14 VAL 29 HG23 -0.19 -0.01 -0.04 -0.04 0.95 0.66 1mpvA14 ARG 30 H -0.58 0.15 -0.16 -0.55 8.46 7.31 1mpvA14 ARG 30 HA -0.81 -0.06 0.30 -0.75 4.34 3.02 1mpvA14 ARG 30 HB2 -0.16 0.10 -0.30 -0.04 1.90 1.50 1mpvA14 ARG 30 HB3 -0.13 0.10 0.32 -0.04 1.80 2.05 1mpvA14 ARG 30 HG2 0.25 -0.06 0.06 -0.04 1.67 1.89 1mpvA14 ARG 30 HG3 0.19 -0.04 0.03 -0.04 1.67 1.81 1mpvA14 ARG 30 HD2 0.05 0.00 0.04 -0.04 3.22 3.27 1mpvA14 ARG 30 HD3 0.15 -0.06 0.01 -0.04 3.22 3.28 1mpvA14 HIS 31 H -0.89 0.46 0.17 -0.55 8.41 7.61 1mpvA14 HIS 31 HA -0.24 0.11 0.51 -0.75 4.63 4.26 1mpvA14 HIS 31 HB2 -0.02 -0.01 0.10 -0.04 3.26 3.29 1mpvA14 HIS 31 HB3 -0.12 0.15 -0.16 -0.04 3.20 3.03 1mpvA14 HIS 31 HD2 -0.06 0.03 -0.08 -0.04 6.97 6.81 1mpvA14 HIS 31 HE1 -0.16 -0.07 -0.05 -0.04 7.75 7.43 1mpvA14 TRP 32 H 0.32 0.17 0.12 -0.55 7.97 8.03 1mpvA14 TRP 32 HA 0.08 0.11 0.69 -0.75 4.62 4.74 1mpvA14 TRP 32 HB2 0.07 0.01 0.06 -0.04 3.23 3.33 1mpvA14 TRP 32 HB3 0.04 0.00 -0.13 -0.04 3.23 3.10 1mpvA14 TRP 32 HD1 0.29 0.02 -0.01 -0.04 7.22 7.47 1mpvA14 TRP 32 HE1 -0.03 0.03 -0.07 -0.04 10.20 10.10 1mpvA14 TRP 32 HE3 0.13 -0.02 -0.67 -0.04 7.59 6.99 1mpvA14 TRP 32 HZ2 -0.18 0.02 -0.05 -0.04 7.44 7.18 1mpvA14 TRP 32 HZ3 0.15 0.09 -0.05 -0.04 7.13 7.28 1mpvA14 TRP 32 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 1mpvA14 VAL 33 H -0.07 0.66 0.24 -0.55 8.24 8.52 1mpvA14 VAL 33 HA -0.19 0.12 0.79 -0.75 4.13 4.09 1mpvA14 VAL 33 HB -0.76 0.02 0.17 -0.04 2.12 1.51 1mpvA14 VAL 33 HG13 -0.04 -0.00 -0.07 -0.04 0.97 0.82 1mpvA14 VAL 33 HG23 -0.29 0.01 -0.18 -0.04 0.95 0.46 1mpvA14 CYS 34 H -0.04 0.25 0.00 -0.55 8.50 8.17 1mpvA14 CYS 34 HA 0.06 0.20 0.58 -0.75 4.58 4.68 1mpvA14 CYS 34 HB2 0.00 0.04 0.07 -0.04 2.97 3.04 1mpvA14 CYS 34 HB3 0.02 0.05 0.06 -0.04 2.97 3.06