============================================================================= 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 -4.400 -2.961 11.335 -99.200 -91.000 TRP 3 1.040 2.579 2.603 10.480 -99.200 -91.000 TRP6 3 1.020 3.082 2.904 8.156 -99.200 -91.000 HIS 9 0.900 2.008 -3.635 5.368 -99.200 -91.000 TRP 10 1.040 -1.355 3.813 6.348 -99.200 -91.000 TRP6 10 1.020 -2.371 4.347 8.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mpvA12 CYS 23 H 0.09 0.22 0.14 -0.55 8.50 8.40 1mpvA12 CYS 23 HA 0.19 0.03 0.27 -0.75 4.58 4.31 1mpvA12 CYS 23 HB2 0.10 -0.02 -0.17 -0.04 2.97 2.83 1mpvA12 CYS 23 HB3 0.27 -0.05 -0.37 -0.04 2.97 2.78 1mpvA12 HIS 24 H 0.10 0.63 0.22 -0.55 8.41 8.81 1mpvA12 HIS 24 HA 0.44 0.12 0.77 -0.75 4.63 5.21 1mpvA12 HIS 24 HB2 0.12 0.02 0.05 -0.04 3.26 3.42 1mpvA12 HIS 24 HB3 0.15 0.05 -0.06 -0.04 3.20 3.29 1mpvA12 HIS 24 HD2 0.01 0.02 -0.24 -0.04 6.97 6.71 1mpvA12 HIS 24 HE1 0.02 0.00 -0.02 -0.04 7.75 7.71 1mpvA12 TRP 25 H 0.12 0.18 0.11 -0.55 7.97 7.84 1mpvA12 TRP 25 HA -0.83 0.10 0.51 -0.75 4.62 3.64 1mpvA12 TRP 25 HB2 -1.78 0.02 0.02 -0.04 3.23 1.45 1mpvA12 TRP 25 HB3 -0.47 0.00 0.15 -0.04 3.23 2.87 1mpvA12 TRP 25 HD1 -0.21 -0.03 -0.11 -0.04 7.22 6.83 1mpvA12 TRP 25 HE1 -0.15 0.03 -0.09 -0.04 10.20 9.95 1mpvA12 TRP 25 HE3 -2.12 -0.05 -0.34 -0.04 7.59 5.04 1mpvA12 TRP 25 HZ2 -0.12 0.06 -0.07 -0.04 7.44 7.27 1mpvA12 TRP 25 HZ3 -0.20 -0.02 -0.21 -0.04 7.13 6.66 1mpvA12 TRP 25 HH2 -0.07 0.14 -0.18 -0.04 7.19 7.04 1mpvA12 ASP 26 H -0.61 0.67 0.40 -0.55 8.40 8.31 1mpvA12 ASP 26 HA -0.21 0.10 0.83 -0.75 4.63 4.61 1mpvA12 ASP 26 HB2 -0.12 0.08 0.13 -0.04 2.71 2.76 1mpvA12 ASP 26 HB3 -0.11 0.09 0.27 -0.04 2.70 2.90 1mpvA12 LEU 27 H -0.27 0.31 0.11 -0.55 8.37 7.97 1mpvA12 LEU 27 HA -0.43 0.09 0.36 -0.75 4.35 3.62 1mpvA12 LEU 27 HB2 0.12 0.05 0.07 -0.04 1.64 1.84 1mpvA12 LEU 27 HB3 -0.04 -0.01 0.08 -0.04 1.64 1.64 1mpvA12 LEU 27 HG 0.01 0.04 -0.13 -0.04 1.64 1.53 1mpvA12 LEU 27 HD13 0.27 0.01 0.02 -0.04 0.93 1.19 1mpvA12 LEU 27 HD23 0.07 0.00 -0.01 -0.04 0.89 0.91 1mpvA12 LEU 28 H -0.20 0.02 -0.19 -0.55 8.37 7.46 1mpvA12 LEU 28 HA -0.11 0.11 0.32 -0.75 4.35 3.92 1mpvA12 LEU 28 HB2 -0.09 -0.01 0.09 -0.04 1.64 1.59 1mpvA12 LEU 28 HB3 -0.14 -0.07 0.07 -0.04 1.64 1.47 1mpvA12 LEU 28 HG -0.06 -0.00 -0.00 -0.04 1.64 1.53 1mpvA12 LEU 28 HD13 -0.10 0.01 -0.19 -0.04 0.93 0.62 1mpvA12 LEU 28 HD23 -0.06 0.01 0.03 -0.04 0.89 0.83 1mpvA12 VAL 29 H -0.35 -0.00 -0.16 -0.55 8.24 7.18 1mpvA12 VAL 29 HA -0.28 0.16 0.61 -0.75 4.13 3.86 1mpvA12 VAL 29 HB -1.10 -0.04 -0.01 -0.04 2.12 0.94 1mpvA12 VAL 29 HG13 -0.56 0.01 -0.08 -0.04 0.97 0.30 1mpvA12 VAL 29 HG23 -0.23 -0.01 -0.05 -0.04 0.95 0.62 1mpvA12 ARG 30 H -0.61 0.14 -0.17 -0.55 8.46 7.27 1mpvA12 ARG 30 HA -1.09 -0.02 0.30 -0.75 4.34 2.77 1mpvA12 ARG 30 HB2 -0.10 0.17 0.30 -0.04 1.90 2.22 1mpvA12 ARG 30 HB3 0.15 -0.09 0.14 -0.04 1.80 1.97 1mpvA12 ARG 30 HG2 0.01 -0.04 0.02 -0.04 1.67 1.63 1mpvA12 ARG 30 HG3 -0.12 0.11 -0.42 -0.04 1.67 1.19 1mpvA12 ARG 30 HD2 0.02 0.00 -0.03 -0.04 3.22 3.18 1mpvA12 ARG 30 HD3 0.15 -0.07 0.00 -0.04 3.22 3.26 1mpvA12 HIS 31 H -1.06 0.40 0.19 -0.55 8.41 7.39 1mpvA12 HIS 31 HA -0.27 0.12 0.43 -0.75 4.63 4.16 1mpvA12 HIS 31 HB2 -0.06 0.00 0.06 -0.04 3.26 3.22 1mpvA12 HIS 31 HB3 -0.15 0.18 -0.12 -0.04 3.20 3.07 1mpvA12 HIS 31 HD2 -0.08 0.04 -0.09 -0.04 6.97 6.80 1mpvA12 HIS 31 HE1 -0.19 -0.05 -0.03 -0.04 7.75 7.44 1mpvA12 TRP 32 H 0.30 0.20 0.09 -0.55 7.97 8.02 1mpvA12 TRP 32 HA 0.06 0.09 0.62 -0.75 4.62 4.64 1mpvA12 TRP 32 HB2 0.08 0.02 0.10 -0.04 3.23 3.39 1mpvA12 TRP 32 HB3 0.05 0.01 -0.16 -0.04 3.23 3.09 1mpvA12 TRP 32 HD1 0.30 0.02 -0.03 -0.04 7.22 7.48 1mpvA12 TRP 32 HE1 -0.01 0.04 -0.07 -0.04 10.20 10.11 1mpvA12 TRP 32 HE3 0.12 -0.03 -0.54 -0.04 7.59 7.11 1mpvA12 TRP 32 HZ2 -0.14 0.03 -0.06 -0.04 7.44 7.23 1mpvA12 TRP 32 HZ3 0.14 0.10 -0.15 -0.04 7.13 7.18 1mpvA12 TRP 32 HH2 0.03 0.03 -0.03 -0.04 7.19 7.17 1mpvA12 VAL 33 H -0.21 0.67 0.32 -0.55 8.24 8.47 1mpvA12 VAL 33 HA -0.24 0.11 0.77 -0.75 4.13 4.02 1mpvA12 VAL 33 HB -0.91 0.04 0.24 -0.04 2.12 1.44 1mpvA12 VAL 33 HG13 -0.06 0.01 -0.05 -0.04 0.97 0.82 1mpvA12 VAL 33 HG23 -0.32 0.01 -0.03 -0.04 0.95 0.57 1mpvA12 CYS 34 H -0.05 0.22 0.04 -0.55 8.50 8.17 1mpvA12 CYS 34 HA 0.07 0.14 0.49 -0.75 4.58 4.52 1mpvA12 CYS 34 HB2 0.01 0.03 0.07 -0.04 2.97 3.04 1mpvA12 CYS 34 HB3 0.02 0.05 0.05 -0.04 2.97 3.05