============================================================================= 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 -4.553 -2.795 11.393 -99.200 -91.000 TRP 3 1.040 2.509 2.482 9.819 -99.200 -91.000 TRP6 3 1.020 2.744 3.145 7.527 -99.200 -91.000 HIS 9 0.900 2.006 -3.435 5.321 -99.200 -91.000 TRP 10 1.040 -1.756 3.783 5.703 -99.200 -91.000 TRP6 10 1.020 -2.587 4.426 7.859 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mpvA11 CYS 23 H 0.03 0.11 0.05 -0.55 8.50 8.15 1mpvA11 CYS 23 HA 0.10 -0.04 -0.05 -0.75 4.58 3.84 1mpvA11 CYS 23 HB2 -0.18 0.01 0.08 -0.04 2.97 2.83 1mpvA11 CYS 23 HB3 -0.24 -0.05 -0.11 -0.04 2.97 2.53 1mpvA11 HIS 24 H 0.06 0.59 0.22 -0.55 8.41 8.74 1mpvA11 HIS 24 HA 0.46 0.14 0.84 -0.75 4.63 5.32 1mpvA11 HIS 24 HB2 0.17 0.02 0.06 -0.04 3.26 3.47 1mpvA11 HIS 24 HB3 0.16 0.03 0.02 -0.04 3.20 3.36 1mpvA11 HIS 24 HD2 0.06 0.03 -0.24 -0.04 6.97 6.78 1mpvA11 HIS 24 HE1 0.03 -0.04 -0.01 -0.04 7.75 7.69 1mpvA11 TRP 25 H 0.36 0.17 0.12 -0.55 7.97 8.07 1mpvA11 TRP 25 HA -0.40 0.12 0.55 -0.75 4.62 4.13 1mpvA11 TRP 25 HB2 -1.25 0.01 -0.01 -0.04 3.23 1.94 1mpvA11 TRP 25 HB3 -0.31 -0.01 0.10 -0.04 3.23 2.97 1mpvA11 TRP 25 HD1 -0.17 -0.08 -0.34 -0.04 7.22 6.58 1mpvA11 TRP 25 HE1 -0.16 0.03 -0.15 -0.04 10.20 9.88 1mpvA11 TRP 25 HE3 -2.57 -0.04 -0.27 -0.04 7.59 4.67 1mpvA11 TRP 25 HZ2 -0.15 0.07 -0.14 -0.04 7.44 7.17 1mpvA11 TRP 25 HZ3 -0.50 -0.02 -0.11 -0.04 7.13 6.45 1mpvA11 TRP 25 HH2 -0.13 0.08 -0.12 -0.04 7.19 6.98 1mpvA11 ASP 26 H -0.56 0.68 0.35 -0.55 8.40 8.32 1mpvA11 ASP 26 HA -0.03 0.09 0.80 -0.75 4.63 4.73 1mpvA11 ASP 26 HB2 -0.05 0.08 0.09 -0.04 2.71 2.79 1mpvA11 ASP 26 HB3 -0.07 0.09 0.19 -0.04 2.70 2.87 1mpvA11 LEU 27 H 0.02 0.26 0.14 -0.55 8.37 8.24 1mpvA11 LEU 27 HA 0.16 0.11 0.38 -0.75 4.35 4.24 1mpvA11 LEU 27 HB2 0.05 -0.03 0.10 -0.04 1.64 1.72 1mpvA11 LEU 27 HB3 0.08 0.07 0.01 -0.04 1.64 1.76 1mpvA11 LEU 27 HG 0.24 0.04 0.03 -0.04 1.64 1.90 1mpvA11 LEU 27 HD13 0.07 0.01 0.03 -0.04 0.93 1.00 1mpvA11 LEU 27 HD23 0.22 0.01 -0.02 -0.04 0.89 1.06 1mpvA11 LEU 28 H -0.07 0.02 -0.17 -0.55 8.37 7.60 1mpvA11 LEU 28 HA -0.05 0.11 0.30 -0.75 4.35 3.96 1mpvA11 LEU 28 HB2 -0.08 -0.07 0.07 -0.04 1.64 1.51 1mpvA11 LEU 28 HB3 -0.06 0.08 0.01 -0.04 1.64 1.62 1mpvA11 LEU 28 HG -0.02 -0.10 0.07 -0.04 1.64 1.55 1mpvA11 LEU 28 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1mpvA11 LEU 28 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 1mpvA11 VAL 29 H -0.27 -0.01 -0.14 -0.55 8.24 7.27 1mpvA11 VAL 29 HA -0.25 0.16 0.61 -0.75 4.13 3.90 1mpvA11 VAL 29 HB -1.07 -0.04 -0.01 -0.04 2.12 0.96 1mpvA11 VAL 29 HG13 -0.59 0.02 -0.07 -0.04 0.97 0.28 1mpvA11 VAL 29 HG23 -0.21 -0.01 -0.05 -0.04 0.95 0.63 1mpvA11 ARG 30 H -0.43 0.11 -0.23 -0.55 8.46 7.36 1mpvA11 ARG 30 HA -0.41 0.01 0.31 -0.75 4.34 3.49 1mpvA11 ARG 30 HB2 -0.06 0.16 0.27 -0.04 1.90 2.23 1mpvA11 ARG 30 HB3 0.25 -0.09 0.14 -0.04 1.80 2.06 1mpvA11 ARG 30 HG2 0.12 -0.03 0.01 -0.04 1.67 1.73 1mpvA11 ARG 30 HG3 -0.05 0.09 -0.48 -0.04 1.67 1.19 1mpvA11 ARG 30 HD2 0.09 -0.07 -0.00 -0.04 3.22 3.19 1mpvA11 ARG 30 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.17 1mpvA11 HIS 31 H -1.12 0.36 0.18 -0.55 8.41 7.28 1mpvA11 HIS 31 HA -1.20 0.12 0.50 -0.75 4.63 3.29 1mpvA11 HIS 31 HB2 -0.25 -0.02 0.11 -0.04 3.26 3.07 1mpvA11 HIS 31 HB3 -0.32 0.16 -0.16 -0.04 3.20 2.84 1mpvA11 HIS 31 HD2 -0.12 0.02 -0.06 -0.04 6.97 6.76 1mpvA11 HIS 31 HE1 -0.19 -0.07 -0.06 -0.04 7.75 7.39 1mpvA11 TRP 32 H -0.09 0.17 0.11 -0.55 7.97 7.61 1mpvA11 TRP 32 HA -0.09 0.08 0.55 -0.75 4.62 4.40 1mpvA11 TRP 32 HB2 -0.03 0.02 0.05 -0.04 3.23 3.23 1mpvA11 TRP 32 HB3 -0.03 -0.01 -0.14 -0.04 3.23 3.01 1mpvA11 TRP 32 HD1 0.25 0.02 -0.01 -0.04 7.22 7.44 1mpvA11 TRP 32 HE1 0.19 0.03 -0.05 -0.04 10.20 10.33 1mpvA11 TRP 32 HE3 0.12 -0.07 -0.66 -0.04 7.59 6.95 1mpvA11 TRP 32 HZ2 0.01 0.02 -0.05 -0.04 7.44 7.37 1mpvA11 TRP 32 HZ3 0.17 0.05 -0.07 -0.04 7.13 7.24 1mpvA11 TRP 32 HH2 0.06 0.01 -0.03 -0.04 7.19 7.20 1mpvA11 VAL 33 H -0.06 0.58 0.17 -0.55 8.24 8.38 1mpvA11 VAL 33 HA -0.25 0.12 0.76 -0.75 4.13 4.01 1mpvA11 VAL 33 HB -0.81 0.07 0.21 -0.04 2.12 1.55 1mpvA11 VAL 33 HG13 -0.07 -0.01 -0.05 -0.04 0.97 0.80 1mpvA11 VAL 33 HG23 -0.32 0.01 -0.14 -0.04 0.95 0.46 1mpvA11 CYS 34 H -0.07 0.25 -0.03 -0.55 8.50 8.10 1mpvA11 CYS 34 HA 0.04 0.21 0.56 -0.75 4.58 4.63 1mpvA11 CYS 34 HB2 -0.02 0.04 0.06 -0.04 2.97 3.00 1mpvA11 CYS 34 HB3 -0.02 0.05 0.06 -0.04 2.97 3.02