============================================================================= 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 -4.124 -2.909 11.252 -99.200 -91.000 TRP 3 1.040 2.502 2.765 10.258 -99.200 -91.000 TRP6 3 1.020 2.780 3.259 7.928 -99.200 -91.000 HIS 9 0.900 2.229 -3.216 4.989 -99.200 -91.000 TRP 10 1.040 -1.554 3.912 5.774 -99.200 -91.000 TRP6 10 1.020 -2.339 4.510 7.960 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mpvA6 CYS 23 H -0.11 0.05 0.04 -0.55 8.50 7.94 1mpvA6 CYS 23 HA 0.08 -0.06 0.14 -0.75 4.58 3.98 1mpvA6 CYS 23 HB2 0.05 -0.02 -0.16 -0.04 2.97 2.81 1mpvA6 CYS 23 HB3 0.18 -0.07 -0.37 -0.04 2.97 2.66 1mpvA6 HIS 24 H -0.03 0.60 0.27 -0.55 8.41 8.71 1mpvA6 HIS 24 HA 0.43 0.15 0.83 -0.75 4.63 5.28 1mpvA6 HIS 24 HB2 0.16 0.02 0.08 -0.04 3.26 3.48 1mpvA6 HIS 24 HB3 0.15 0.01 0.08 -0.04 3.20 3.39 1mpvA6 HIS 24 HD2 0.04 0.04 -0.46 -0.04 6.97 6.54 1mpvA6 HIS 24 HE1 0.03 -0.05 -0.06 -0.04 7.75 7.63 1mpvA6 TRP 25 H 0.42 0.17 0.13 -0.55 7.97 8.14 1mpvA6 TRP 25 HA -0.50 0.11 0.56 -0.75 4.62 4.03 1mpvA6 TRP 25 HB2 -1.02 0.03 0.02 -0.04 3.23 2.21 1mpvA6 TRP 25 HB3 -0.23 -0.01 0.13 -0.04 3.23 3.08 1mpvA6 TRP 25 HD1 -0.16 -0.04 -0.17 -0.04 7.22 6.81 1mpvA6 TRP 25 HE1 -0.16 0.03 -0.12 -0.04 10.20 9.92 1mpvA6 TRP 25 HE3 -2.55 -0.03 -0.29 -0.04 7.59 4.68 1mpvA6 TRP 25 HZ2 -0.16 0.06 -0.10 -0.04 7.44 7.19 1mpvA6 TRP 25 HZ3 -0.68 -0.03 -0.14 -0.04 7.13 6.24 1mpvA6 TRP 25 HH2 -0.15 0.11 -0.14 -0.04 7.19 6.96 1mpvA6 ASP 26 H -0.54 0.70 0.34 -0.55 8.40 8.35 1mpvA6 ASP 26 HA -0.04 0.09 0.73 -0.75 4.63 4.65 1mpvA6 ASP 26 HB2 -0.01 0.07 0.07 -0.04 2.71 2.80 1mpvA6 ASP 26 HB3 -0.07 0.13 0.21 -0.04 2.70 2.93 1mpvA6 LEU 27 H -0.10 0.29 0.17 -0.55 8.37 8.18 1mpvA6 LEU 27 HA -0.17 0.10 0.38 -0.75 4.35 3.90 1mpvA6 LEU 27 HB2 -0.01 -0.01 0.09 -0.04 1.64 1.67 1mpvA6 LEU 27 HB3 0.02 0.06 0.03 -0.04 1.64 1.71 1mpvA6 LEU 27 HG 0.17 0.05 0.01 -0.04 1.64 1.83 1mpvA6 LEU 27 HD13 0.07 0.01 0.03 -0.04 0.93 1.00 1mpvA6 LEU 27 HD23 0.27 0.01 -0.01 -0.04 0.89 1.12 1mpvA6 LEU 28 H -0.13 0.01 -0.23 -0.55 8.37 7.48 1mpvA6 LEU 28 HA -0.08 0.12 0.35 -0.75 4.35 3.99 1mpvA6 LEU 28 HB2 -0.09 -0.07 0.05 -0.04 1.64 1.49 1mpvA6 LEU 28 HB3 -0.08 0.08 -0.03 -0.04 1.64 1.57 1mpvA6 LEU 28 HG -0.04 0.06 0.02 -0.04 1.64 1.64 1mpvA6 LEU 28 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 1mpvA6 LEU 28 HD23 -0.03 0.01 0.00 -0.04 0.89 0.84 1mpvA6 VAL 29 H -0.31 -0.01 -0.19 -0.55 8.24 7.18 1mpvA6 VAL 29 HA -0.27 0.19 0.71 -0.75 4.13 4.01 1mpvA6 VAL 29 HB -1.09 -0.04 -0.03 -0.04 2.12 0.92 1mpvA6 VAL 29 HG13 -0.59 0.02 -0.08 -0.04 0.97 0.28 1mpvA6 VAL 29 HG23 -0.22 -0.01 -0.11 -0.04 0.95 0.56 1mpvA6 ARG 30 H -0.52 0.17 -0.02 -0.55 8.46 7.53 1mpvA6 ARG 30 HA -0.88 0.00 0.30 -0.75 4.34 3.00 1mpvA6 ARG 30 HB2 -0.11 0.20 0.26 -0.04 1.90 2.20 1mpvA6 ARG 30 HB3 0.16 -0.07 0.15 -0.04 1.80 2.00 1mpvA6 ARG 30 HG2 0.14 -0.07 -0.01 -0.04 1.67 1.69 1mpvA6 ARG 30 HG3 -0.11 0.14 -0.20 -0.04 1.67 1.46 1mpvA6 ARG 30 HD2 0.04 -0.05 -0.03 -0.04 3.22 3.14 1mpvA6 ARG 30 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 1mpvA6 HIS 31 H -1.04 0.34 0.19 -0.55 8.41 7.35 1mpvA6 HIS 31 HA -0.77 0.12 0.44 -0.75 4.63 3.67 1mpvA6 HIS 31 HB2 -0.13 -0.02 0.12 -0.04 3.26 3.19 1mpvA6 HIS 31 HB3 -0.23 0.17 -0.11 -0.04 3.20 2.99 1mpvA6 HIS 31 HD2 -0.09 0.03 -0.06 -0.04 6.97 6.80 1mpvA6 HIS 31 HE1 -0.16 -0.07 -0.07 -0.04 7.75 7.41 1mpvA6 TRP 32 H 0.10 0.16 0.12 -0.55 7.97 7.81 1mpvA6 TRP 32 HA 0.02 0.13 0.59 -0.75 4.62 4.60 1mpvA6 TRP 32 HB2 0.03 0.01 0.08 -0.04 3.23 3.30 1mpvA6 TRP 32 HB3 0.01 -0.00 -0.11 -0.04 3.23 3.09 1mpvA6 TRP 32 HD1 0.25 0.02 0.00 -0.04 7.22 7.45 1mpvA6 TRP 32 HE1 0.12 0.03 -0.05 -0.04 10.20 10.26 1mpvA6 TRP 32 HE3 0.15 -0.02 -0.68 -0.04 7.59 7.00 1mpvA6 TRP 32 HZ2 -0.10 0.01 -0.05 -0.04 7.44 7.26 1mpvA6 TRP 32 HZ3 0.17 0.03 -0.06 -0.04 7.13 7.23 1mpvA6 TRP 32 HH2 0.01 0.01 -0.03 -0.04 7.19 7.14 1mpvA6 VAL 33 H -0.05 0.67 0.26 -0.55 8.24 8.57 1mpvA6 VAL 33 HA -0.20 0.11 0.76 -0.75 4.13 4.05 1mpvA6 VAL 33 HB -0.62 0.02 0.12 -0.04 2.12 1.61 1mpvA6 VAL 33 HG13 -0.07 -0.01 -0.08 -0.04 0.97 0.76 1mpvA6 VAL 33 HG23 -0.28 0.02 -0.22 -0.04 0.95 0.43 1mpvA6 CYS 34 H -0.07 0.25 0.03 -0.55 8.50 8.17 1mpvA6 CYS 34 HA 0.03 0.15 0.65 -0.75 4.58 4.65 1mpvA6 CYS 34 HB2 -0.02 0.03 0.08 -0.04 2.97 3.02 1mpvA6 CYS 34 HB3 0.01 0.06 0.08 -0.04 2.97 3.07