============================================================================= 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 -4.390 -2.912 11.302 -99.200 -91.000 TRP 3 1.040 2.596 2.626 10.631 -99.200 -91.000 TRP6 3 1.020 3.142 2.950 8.319 -99.200 -91.000 HIS 9 0.900 1.703 -3.509 4.938 -99.200 -91.000 TRP 10 1.040 -1.264 3.939 6.396 -99.200 -91.000 TRP6 10 1.020 -2.193 4.513 8.531 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mpvA1 CYS 23 H 0.08 0.11 0.04 -0.55 8.50 8.18 1mpvA1 CYS 23 HA 0.13 -0.02 -0.11 -0.75 4.58 3.83 1mpvA1 CYS 23 HB2 -0.01 -0.00 0.06 -0.04 2.97 2.98 1mpvA1 CYS 23 HB3 0.06 -0.04 -0.14 -0.04 2.97 2.81 1mpvA1 HIS 24 H 0.01 0.59 0.19 -0.55 8.41 8.66 1mpvA1 HIS 24 HA 0.41 0.14 0.84 -0.75 4.63 5.27 1mpvA1 HIS 24 HB2 0.11 0.02 0.05 -0.04 3.26 3.39 1mpvA1 HIS 24 HB3 0.13 0.03 0.01 -0.04 3.20 3.32 1mpvA1 HIS 24 HD2 -0.03 0.02 -0.26 -0.04 6.97 6.66 1mpvA1 HIS 24 HE1 -0.00 -0.04 -0.01 -0.04 7.75 7.66 1mpvA1 TRP 25 H 0.17 0.18 0.12 -0.55 7.97 7.90 1mpvA1 TRP 25 HA -0.87 0.11 0.50 -0.75 4.62 3.60 1mpvA1 TRP 25 HB2 -1.78 0.03 0.02 -0.04 3.23 1.47 1mpvA1 TRP 25 HB3 -0.45 0.00 0.16 -0.04 3.23 2.90 1mpvA1 TRP 25 HD1 -0.21 -0.03 -0.08 -0.04 7.22 6.86 1mpvA1 TRP 25 HE1 -0.15 0.03 -0.08 -0.04 10.20 9.97 1mpvA1 TRP 25 HE3 -2.25 -0.04 -0.36 -0.04 7.59 4.90 1mpvA1 TRP 25 HZ2 -0.11 0.06 -0.09 -0.04 7.44 7.26 1mpvA1 TRP 25 HZ3 -0.25 -0.02 -0.22 -0.04 7.13 6.60 1mpvA1 TRP 25 HH2 -0.07 0.15 -0.19 -0.04 7.19 7.03 1mpvA1 ASP 26 H -0.73 0.66 0.42 -0.55 8.40 8.21 1mpvA1 ASP 26 HA -0.24 0.12 0.84 -0.75 4.63 4.60 1mpvA1 ASP 26 HB2 -0.21 0.08 0.14 -0.04 2.71 2.68 1mpvA1 ASP 26 HB3 -0.32 0.07 0.28 -0.04 2.70 2.68 1mpvA1 LEU 27 H -0.32 0.34 0.07 -0.55 8.37 7.92 1mpvA1 LEU 27 HA -0.52 0.08 0.39 -0.75 4.35 3.55 1mpvA1 LEU 27 HB2 0.16 0.06 0.08 -0.04 1.64 1.89 1mpvA1 LEU 27 HB3 0.18 0.04 0.06 -0.04 1.64 1.87 1mpvA1 LEU 27 HG -0.01 0.05 -0.25 -0.04 1.64 1.39 1mpvA1 LEU 27 HD13 0.07 0.01 -0.01 -0.04 0.93 0.96 1mpvA1 LEU 27 HD23 -0.03 -0.03 0.07 -0.04 0.89 0.87 1mpvA1 LEU 28 H -0.19 -0.01 -0.33 -0.55 8.37 7.30 1mpvA1 LEU 28 HA -0.08 0.13 0.40 -0.75 4.35 4.05 1mpvA1 LEU 28 HB2 -0.09 -0.07 0.07 -0.04 1.64 1.50 1mpvA1 LEU 28 HB3 -0.06 0.07 0.01 -0.04 1.64 1.62 1mpvA1 LEU 28 HG -0.07 -0.10 0.06 -0.04 1.64 1.48 1mpvA1 LEU 28 HD13 -0.03 0.02 0.01 -0.04 0.93 0.89 1mpvA1 LEU 28 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.81 1mpvA1 VAL 29 H -0.19 -0.01 -0.09 -0.55 8.24 7.40 1mpvA1 VAL 29 HA -0.18 0.17 0.63 -0.75 4.13 3.99 1mpvA1 VAL 29 HB -0.36 -0.05 0.04 -0.04 2.12 1.71 1mpvA1 VAL 29 HG13 -0.57 0.01 -0.11 -0.04 0.97 0.26 1mpvA1 VAL 29 HG23 -0.14 -0.01 -0.04 -0.04 0.95 0.71 1mpvA1 ARG 30 H -0.43 0.20 -0.02 -0.55 8.46 7.65 1mpvA1 ARG 30 HA -0.93 -0.03 0.28 -0.75 4.34 2.91 1mpvA1 ARG 30 HB2 -0.07 0.16 0.37 -0.04 1.90 2.32 1mpvA1 ARG 30 HB3 0.16 -0.08 0.13 -0.04 1.80 1.97 1mpvA1 ARG 30 HG2 0.07 -0.05 -0.04 -0.04 1.67 1.61 1mpvA1 ARG 30 HG3 -0.11 0.07 -0.65 -0.04 1.67 0.95 1mpvA1 ARG 30 HD2 0.06 -0.08 -0.01 -0.04 3.22 3.15 1mpvA1 ARG 30 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.13 1mpvA1 HIS 31 H -0.90 0.39 0.21 -0.55 8.41 7.57 1mpvA1 HIS 31 HA -0.27 0.14 0.48 -0.75 4.63 4.23 1mpvA1 HIS 31 HB2 -0.05 -0.01 0.07 -0.04 3.26 3.23 1mpvA1 HIS 31 HB3 -0.15 0.17 -0.19 -0.04 3.20 2.98 1mpvA1 HIS 31 HD2 -0.43 -0.06 0.06 -0.04 6.97 6.50 1mpvA1 HIS 31 HE1 -0.08 0.02 -0.06 -0.04 7.75 7.58 1mpvA1 TRP 32 H 0.25 0.21 0.09 -0.55 7.97 7.97 1mpvA1 TRP 32 HA -0.04 0.11 0.60 -0.75 4.62 4.54 1mpvA1 TRP 32 HB2 0.06 0.02 0.10 -0.04 3.23 3.36 1mpvA1 TRP 32 HB3 0.01 0.01 -0.17 -0.04 3.23 3.05 1mpvA1 TRP 32 HD1 0.28 0.02 -0.03 -0.04 7.22 7.45 1mpvA1 TRP 32 HE1 0.02 0.03 -0.08 -0.04 10.20 10.14 1mpvA1 TRP 32 HE3 0.10 -0.04 -0.70 -0.04 7.59 6.92 1mpvA1 TRP 32 HZ2 -0.15 0.02 -0.05 -0.04 7.44 7.21 1mpvA1 TRP 32 HZ3 0.13 0.08 -0.01 -0.04 7.13 7.29 1mpvA1 TRP 32 HH2 0.01 0.02 -0.02 -0.04 7.19 7.16 1mpvA1 VAL 33 H -0.36 0.68 0.28 -0.55 8.24 8.29 1mpvA1 VAL 33 HA -0.30 0.11 0.75 -0.75 4.13 3.94 1mpvA1 VAL 33 HB -0.89 0.05 0.23 -0.04 2.12 1.48 1mpvA1 VAL 33 HG13 -0.09 -0.00 -0.06 -0.04 0.97 0.78 1mpvA1 VAL 33 HG23 -0.61 0.01 -0.05 -0.04 0.95 0.26 1mpvA1 CYS 34 H -0.06 0.27 0.04 -0.55 8.50 8.21 1mpvA1 CYS 34 HA 0.06 0.20 0.53 -0.75 4.58 4.62 1mpvA1 CYS 34 HB2 0.01 0.04 0.07 -0.04 2.97 3.05 1mpvA1 CYS 34 HB3 0.02 0.04 0.05 -0.04 2.97 3.04