============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 12 1.040 2.846 -5.234 1.723 -99.200 -91.000 TRP6 12 1.020 3.649 -3.020 1.587 -99.200 -91.000 HIS 19 0.900 -1.436 15.944 -0.046 -99.200 -91.000 TYR 23 0.840 -0.279 5.954 3.528 -99.200 -91.000 TYR 24 0.840 -2.130 -1.021 -0.581 -99.200 -91.000 HIS 27 0.900 2.352 -2.648 10.592 -99.200 -91.000 TRP 34 1.040 2.040 7.457 -2.714 -99.200 -91.000 TRP6 34 1.020 0.957 8.703 -1.028 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmvA16 GLY 1 HA2 0.00 -0.07 0.16 -0.51 4.01 3.60 2dmvA16 GLY 1 HA3 0.00 -0.01 0.20 -0.51 4.01 3.69 2dmvA16 SER 2 H 0.00 0.04 0.11 -0.55 8.46 8.06 2dmvA16 SER 2 HA 0.00 0.15 0.68 -0.75 4.49 4.57 2dmvA16 SER 2 HB2 0.00 0.02 0.07 -0.04 3.95 4.00 2dmvA16 SER 2 HB3 0.00 -0.09 0.14 -0.04 3.93 3.94 2dmvA16 SER 3 H 0.00 -0.04 0.08 -0.55 8.46 7.95 2dmvA16 SER 3 HA 0.00 0.15 0.54 -0.75 4.49 4.42 2dmvA16 SER 3 HB2 0.00 -0.04 0.09 -0.04 3.95 3.97 2dmvA16 SER 3 HB3 0.00 0.00 0.07 -0.04 3.93 3.97 2dmvA16 GLY 4 H 0.00 0.17 0.17 -0.55 8.43 8.22 2dmvA16 GLY 4 HA2 0.00 -0.00 0.24 -0.51 4.01 3.75 2dmvA16 GLY 4 HA3 0.00 0.24 0.69 -0.51 4.01 4.43 2dmvA16 SER 5 H 0.01 0.15 0.09 -0.55 8.46 8.16 2dmvA16 SER 5 HA 0.01 0.08 0.68 -0.75 4.49 4.50 2dmvA16 SER 5 HB2 0.02 -0.03 0.10 -0.04 3.95 3.99 2dmvA16 SER 5 HB3 0.02 -0.02 0.20 -0.04 3.93 4.09 2dmvA16 SER 6 H -0.00 0.17 0.19 -0.55 8.46 8.27 2dmvA16 SER 6 HA -0.01 0.14 0.66 -0.75 4.49 4.53 2dmvA16 SER 6 HB2 -0.02 0.09 0.06 -0.04 3.95 4.04 2dmvA16 SER 6 HB3 -0.01 -0.10 0.14 -0.04 3.93 3.91 2dmvA16 GLY 7 H -0.02 0.05 0.11 -0.55 8.43 8.03 2dmvA16 GLY 7 HA2 -0.04 0.08 0.41 -0.51 4.01 3.95 2dmvA16 GLY 7 HA3 -0.03 0.02 0.34 -0.51 4.01 3.83 2dmvA16 LEU 8 H -0.07 0.07 0.14 -0.55 8.37 7.97 2dmvA16 LEU 8 HA -0.15 0.18 0.75 -0.75 4.35 4.37 2dmvA16 LEU 8 HB2 -0.12 -0.02 0.05 -0.04 1.64 1.51 2dmvA16 LEU 8 HB3 -0.11 0.04 0.02 -0.04 1.64 1.55 2dmvA16 LEU 8 HG -0.43 -0.01 -0.14 -0.04 1.64 1.02 2dmvA16 LEU 8 HD13 -0.58 -0.01 -0.25 -0.04 0.93 0.05 2dmvA16 LEU 8 HD23 -0.95 0.00 -0.02 -0.04 0.89 -0.12 2dmvA16 PRO 9 HA 0.03 0.11 0.40 -0.51 4.44 4.47 2dmvA16 PRO 9 HB2 0.14 0.09 -0.02 -0.04 2.28 2.45 2dmvA16 PRO 9 HB3 0.05 0.02 0.09 -0.04 2.02 2.14 2dmvA16 PRO 9 HG2 0.31 -0.03 -0.05 -0.04 2.03 2.21 2dmvA16 PRO 9 HG3 0.01 0.03 0.03 -0.04 2.03 2.07 2dmvA16 PRO 9 HD2 -0.13 0.06 0.18 -0.04 3.68 3.76 2dmvA16 PRO 9 HD3 -0.10 0.18 0.18 -0.04 3.65 3.87 2dmvA16 PRO 10 HA 0.04 0.06 0.50 -0.51 4.44 4.53 2dmvA16 PRO 10 HB2 0.02 0.03 0.08 -0.04 2.28 2.37 2dmvA16 PRO 10 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 2dmvA16 PRO 10 HG2 0.04 0.02 0.17 -0.04 2.03 2.23 2dmvA16 PRO 10 HG3 0.03 0.05 0.11 -0.04 2.03 2.18 2dmvA16 PRO 10 HD2 0.06 0.08 0.20 -0.04 3.68 3.99 2dmvA16 PRO 10 HD3 0.03 0.16 0.19 -0.04 3.65 3.99 2dmvA16 GLY 11 H 0.06 0.25 0.26 -0.55 8.43 8.45 2dmvA16 GLY 11 HA2 -0.02 -0.01 0.34 -0.51 4.01 3.82 2dmvA16 GLY 11 HA3 -0.06 0.21 0.90 -0.51 4.01 4.55 2dmvA16 TRP 12 H 0.18 0.42 0.03 -0.55 7.97 8.05 2dmvA16 TRP 12 HA -0.02 0.10 0.93 -0.75 4.62 4.87 2dmvA16 TRP 12 HB2 -0.07 0.09 0.02 -0.04 3.23 3.22 2dmvA16 TRP 12 HB3 -0.12 0.07 -0.06 -0.04 3.23 3.09 2dmvA16 TRP 12 HD1 -0.01 0.02 -0.19 -0.04 7.22 7.00 2dmvA16 TRP 12 HE1 0.02 0.02 -0.06 -0.04 10.20 10.14 2dmvA16 TRP 12 HE3 0.08 -0.03 -0.21 -0.04 7.59 7.39 2dmvA16 TRP 12 HZ2 0.02 0.04 -0.06 -0.04 7.44 7.40 2dmvA16 TRP 12 HZ3 0.05 0.25 -0.49 -0.04 7.13 6.90 2dmvA16 TRP 12 HH2 0.01 0.01 -0.20 -0.04 7.19 6.96 2dmvA16 GLU 13 H 0.27 0.29 0.23 -0.55 8.60 8.83 2dmvA16 GLU 13 HA 0.10 0.21 0.93 -0.75 4.29 4.79 2dmvA16 GLU 13 HB2 0.01 0.09 0.12 -0.04 2.09 2.27 2dmvA16 GLU 13 HB3 0.05 -0.07 0.07 -0.04 1.99 2.00 2dmvA16 GLU 13 HG2 0.19 0.01 0.02 -0.04 2.34 2.52 2dmvA16 GLU 13 HG3 0.08 -0.03 0.10 -0.04 2.34 2.45 2dmvA16 GLN 14 H 0.05 0.20 0.17 -0.55 8.47 8.35 2dmvA16 GLN 14 HA 0.22 0.21 0.99 -0.75 4.36 5.02 2dmvA16 GLN 14 HB2 -0.05 -0.00 -0.09 -0.04 2.15 1.97 2dmvA16 GLN 14 HB3 0.02 -0.02 0.14 -0.04 2.02 2.11 2dmvA16 GLN 14 HG2 0.11 0.06 -0.12 -0.04 2.40 2.40 2dmvA16 GLN 14 HG3 0.20 0.03 -0.05 -0.04 2.39 2.53 2dmvA16 GLN 14 HE21 0.10 0.01 -0.08 -0.04 6.97 6.96 2dmvA16 GLN 14 HE22 0.04 -0.01 -0.06 -0.04 7.69 7.63 2dmvA16 ARG 15 H -0.14 0.67 0.32 -0.55 8.46 8.76 2dmvA16 ARG 15 HA -0.13 0.14 0.78 -0.75 4.34 4.38 2dmvA16 ARG 15 HB2 -0.70 0.05 -0.07 -0.04 1.90 1.14 2dmvA16 ARG 15 HB3 -0.19 -0.02 0.12 -0.04 1.80 1.67 2dmvA16 ARG 15 HG2 -0.03 0.18 -0.21 -0.04 1.67 1.56 2dmvA16 ARG 15 HG3 -0.04 -0.12 -0.44 -0.04 1.67 1.03 2dmvA16 ARG 15 HD2 0.08 -0.00 -0.11 -0.04 3.22 3.15 2dmvA16 ARG 15 HD3 0.03 0.02 -0.04 -0.04 3.22 3.19 2dmvA16 VAL 16 H -0.16 0.22 0.18 -0.55 8.24 7.93 2dmvA16 VAL 16 HA -0.08 0.17 0.88 -0.75 4.13 4.35 2dmvA16 VAL 16 HB 0.02 0.02 -0.02 -0.04 2.12 2.11 2dmvA16 VAL 16 HG13 0.11 0.07 -0.24 -0.04 0.97 0.88 2dmvA16 VAL 16 HG23 -0.01 0.05 -0.28 -0.04 0.95 0.67 2dmvA16 ASP 17 H 0.41 0.25 0.06 -0.55 8.40 8.57 2dmvA16 ASP 17 HA 0.32 0.24 0.68 -0.75 4.63 5.11 2dmvA16 ASP 17 HB2 0.75 0.20 0.11 -0.04 2.71 3.72 2dmvA16 ASP 17 HB3 0.42 -0.26 0.12 -0.04 2.70 2.94 2dmvA16 GLN 18 H 0.05 0.20 0.16 -0.55 8.47 8.32 2dmvA16 GLN 18 HA 0.01 0.19 0.48 -0.75 4.36 4.29 2dmvA16 GLN 18 HB2 -0.07 0.05 0.14 -0.04 2.15 2.23 2dmvA16 GLN 18 HB3 -0.04 0.02 0.11 -0.04 2.02 2.08 2dmvA16 GLN 18 HG2 -0.33 -0.11 0.03 -0.04 2.40 1.94 2dmvA16 GLN 18 HG3 -0.41 0.05 -0.17 -0.04 2.39 1.82 2dmvA16 GLN 18 HE21 -0.14 -0.03 0.01 -0.04 6.97 6.77 2dmvA16 GLN 18 HE22 -0.04 0.02 0.00 -0.04 7.69 7.63 2dmvA16 HIS 19 H 0.09 -0.10 -0.43 -0.55 8.41 7.42 2dmvA16 HIS 19 HA 0.02 0.24 0.71 -0.75 4.63 4.84 2dmvA16 HIS 19 HB2 -0.00 -0.10 0.05 -0.04 3.26 3.17 2dmvA16 HIS 19 HB3 -0.07 0.07 0.01 -0.04 3.20 3.17 2dmvA16 HIS 19 HD2 0.04 -0.00 -0.00 -0.04 6.97 6.96 2dmvA16 HIS 19 HE1 0.00 0.02 -0.03 -0.04 7.75 7.70 2dmvA16 GLY 20 H 0.16 0.03 -0.22 -0.55 8.43 7.85 2dmvA16 GLY 20 HA2 0.08 0.08 0.21 -0.51 4.01 3.87 2dmvA16 GLY 20 HA3 0.06 0.25 0.80 -0.51 4.01 4.60 2dmvA16 ARG 21 H 0.19 -0.11 -0.04 -0.55 8.46 7.95 2dmvA16 ARG 21 HA 0.08 0.20 0.82 -0.75 4.34 4.69 2dmvA16 ARG 21 HB2 -0.26 -0.13 0.13 -0.04 1.90 1.60 2dmvA16 ARG 21 HB3 -0.13 0.13 0.01 -0.04 1.80 1.77 2dmvA16 ARG 21 HG2 -0.16 0.09 -0.10 -0.04 1.67 1.46 2dmvA16 ARG 21 HG3 -0.23 -0.05 -0.14 -0.04 1.67 1.20 2dmvA16 ARG 21 HD2 -0.87 -0.04 -0.02 -0.04 3.22 2.24 2dmvA16 ARG 21 HD3 -0.73 0.04 -0.01 -0.04 3.22 2.48 2dmvA16 VAL 22 H 0.14 0.19 0.19 -0.55 8.24 8.21 2dmvA16 VAL 22 HA 0.07 0.03 0.56 -0.75 4.13 4.04 2dmvA16 VAL 22 HB 0.05 0.01 0.16 -0.04 2.12 2.30 2dmvA16 VAL 22 HG13 0.01 0.04 -0.08 -0.04 0.97 0.90 2dmvA16 VAL 22 HG23 0.05 -0.02 0.02 -0.04 0.95 0.96 2dmvA16 TYR 23 H -0.28 0.79 0.47 -0.55 8.29 8.72 2dmvA16 TYR 23 HA -0.34 0.26 0.90 -0.75 4.56 4.63 2dmvA16 TYR 23 HB2 -0.61 -0.04 -0.29 -0.04 3.06 2.09 2dmvA16 TYR 23 HB3 -0.55 0.00 -0.32 -0.04 2.98 2.07 2dmvA16 TYR 23 HD2 -0.05 0.15 -0.32 -0.04 7.15 6.89 2dmvA16 TYR 23 HE2 -0.01 -0.04 -0.42 -0.04 6.85 6.33 2dmvA16 TYR 24 H -0.21 0.73 0.35 -0.55 8.29 8.60 2dmvA16 TYR 24 HA 0.08 0.18 0.94 -0.75 4.56 5.01 2dmvA16 TYR 24 HB2 -0.26 -0.04 0.09 -0.04 3.06 2.82 2dmvA16 TYR 24 HB3 0.30 0.03 0.17 -0.04 2.98 3.44 2dmvA16 TYR 24 HD2 -0.30 -0.03 -0.07 -0.04 7.15 6.71 2dmvA16 TYR 24 HE2 -0.11 -0.08 -0.15 -0.04 6.85 6.47 2dmvA16 VAL 25 H 0.38 0.26 0.18 -0.55 8.24 8.51 2dmvA16 VAL 25 HA 0.18 0.39 1.09 -0.75 4.13 5.03 2dmvA16 VAL 25 HB -0.11 -0.07 0.05 -0.04 2.12 1.96 2dmvA16 VAL 25 HG13 -0.15 0.02 -0.18 -0.04 0.97 0.62 2dmvA16 VAL 25 HG23 0.22 0.02 -0.29 -0.04 0.95 0.85 2dmvA16 ASP 26 H -0.49 0.59 0.28 -0.55 8.40 8.23 2dmvA16 ASP 26 HA -0.95 0.31 0.94 -0.75 4.63 4.18 2dmvA16 ASP 26 HB2 -2.41 0.14 0.14 -0.04 2.71 0.54 2dmvA16 ASP 26 HB3 -0.71 -0.24 0.25 -0.04 2.70 1.96 2dmvA16 HIS 27 H -0.29 0.51 0.34 -0.55 8.41 8.42 2dmvA16 HIS 27 HA -0.13 0.11 0.45 -0.75 4.63 4.31 2dmvA16 HIS 27 HB2 -0.12 0.02 0.11 -0.04 3.26 3.24 2dmvA16 HIS 27 HB3 -0.08 0.02 0.12 -0.04 3.20 3.22 2dmvA16 HIS 27 HD2 -0.05 0.01 -0.06 -0.04 6.97 6.82 2dmvA16 HIS 27 HE1 -0.01 -0.00 -0.04 -0.04 7.75 7.65 2dmvA16 VAL 28 H -0.26 -0.04 -0.35 -0.55 8.24 7.04 2dmvA16 VAL 28 HA -0.07 0.24 0.84 -0.75 4.13 4.39 2dmvA16 VAL 28 HB -0.17 -0.07 0.10 -0.04 2.12 1.94 2dmvA16 VAL 28 HG13 -0.06 0.02 -0.06 -0.04 0.97 0.83 2dmvA16 VAL 28 HG23 -0.09 0.02 -0.03 -0.04 0.95 0.82 2dmvA16 GLU 29 H -0.29 -0.03 0.03 -0.55 8.60 7.77 2dmvA16 GLU 29 HA -0.09 0.16 0.52 -0.75 4.29 4.14 2dmvA16 GLU 29 HB2 -0.26 -0.09 0.08 -0.04 2.09 1.78 2dmvA16 GLU 29 HB3 -0.07 0.05 -0.02 -0.04 1.99 1.91 2dmvA16 GLU 29 HG2 -0.03 0.05 0.00 -0.04 2.34 2.32 2dmvA16 GLU 29 HG3 -0.10 -0.06 -0.03 -0.04 2.34 2.12 2dmvA16 LYS 30 H -0.23 0.12 -0.23 -0.55 8.42 7.53 2dmvA16 LYS 30 HA -0.14 0.13 0.31 -0.75 4.32 3.86 2dmvA16 LYS 30 HB2 -0.07 0.03 -0.40 -0.04 1.87 1.39 2dmvA16 LYS 30 HB3 -0.06 0.10 0.27 -0.04 1.79 2.06 2dmvA16 LYS 30 HG2 -0.04 -0.03 0.02 -0.04 1.46 1.37 2dmvA16 LYS 30 HG3 -0.06 -0.04 0.01 -0.04 1.46 1.33 2dmvA16 LYS 30 HD2 -0.03 -0.06 -0.03 -0.04 1.69 1.53 2dmvA16 LYS 30 HD3 -0.06 0.05 -0.05 -0.04 1.68 1.59 2dmvA16 LYS 30 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 2dmvA16 LYS 30 HE3 -0.03 0.04 -0.07 -0.04 2.99 2.88 2dmvA16 ARG 31 H -0.21 0.07 0.13 -0.55 8.46 7.89 2dmvA16 ARG 31 HA -0.04 0.21 0.80 -0.75 4.34 4.56 2dmvA16 ARG 31 HB2 0.05 0.03 0.03 -0.04 1.90 1.97 2dmvA16 ARG 31 HB3 -0.01 0.12 -0.28 -0.04 1.80 1.59 2dmvA16 ARG 31 HG2 -0.09 -0.19 -0.03 -0.04 1.67 1.32 2dmvA16 ARG 31 HG3 0.38 0.05 -0.31 -0.04 1.67 1.75 2dmvA16 ARG 31 HD2 0.12 0.06 -0.09 -0.04 3.22 3.26 2dmvA16 ARG 31 HD3 0.06 -0.06 -0.10 -0.04 3.22 3.08 2dmvA16 THR 32 H -0.03 0.21 0.16 -0.55 8.28 8.08 2dmvA16 THR 32 HA 0.12 0.42 1.12 -0.75 4.39 5.30 2dmvA16 THR 32 HB -0.45 0.01 -0.09 -0.04 4.32 3.75 2dmvA16 THR 32 HG23 -0.09 0.01 -0.19 -0.04 1.22 0.92 2dmvA16 THR 33 H 0.02 0.57 0.28 -0.55 8.28 8.60 2dmvA16 THR 33 HA -0.27 0.09 0.81 -0.75 4.39 4.27 2dmvA16 THR 33 HB 0.00 0.03 -0.16 -0.04 4.32 4.15 2dmvA16 THR 33 HG23 -0.15 0.02 -0.08 -0.04 1.22 0.98 2dmvA16 TRP 34 H -0.12 0.13 0.18 -0.55 7.97 7.61 2dmvA16 TRP 34 HA -0.04 0.22 0.76 -0.75 4.62 4.80 2dmvA16 TRP 34 HB2 -0.05 -0.03 0.06 -0.04 3.23 3.16 2dmvA16 TRP 34 HB3 -0.03 0.07 0.11 -0.04 3.23 3.34 2dmvA16 TRP 34 HD1 -0.03 0.01 0.08 -0.04 7.22 7.24 2dmvA16 TRP 34 HE1 -0.03 0.01 -0.00 -0.04 10.20 10.13 2dmvA16 TRP 34 HE3 0.13 0.21 -0.38 -0.04 7.59 7.51 2dmvA16 TRP 34 HZ2 -0.04 0.00 -0.03 -0.04 7.44 7.33 2dmvA16 TRP 34 HZ3 0.22 -0.03 0.08 -0.04 7.13 7.36 2dmvA16 TRP 34 HH2 0.02 -0.09 -0.01 -0.04 7.19 7.07 2dmvA16 ASP 35 H -0.02 -0.06 -0.19 -0.55 8.40 7.58 2dmvA16 ASP 35 HA -0.12 0.21 0.85 -0.75 4.63 4.82 2dmvA16 ASP 35 HB2 -0.03 -0.03 0.16 -0.04 2.71 2.77 2dmvA16 ASP 35 HB3 0.01 -0.02 0.02 -0.04 2.70 2.66 2dmvA16 ARG 36 H -0.05 0.08 0.12 -0.55 8.46 8.06 2dmvA16 ARG 36 HA 0.07 0.11 0.48 -0.75 4.34 4.25 2dmvA16 ARG 36 HB2 -0.02 0.04 0.13 -0.04 1.90 2.01 2dmvA16 ARG 36 HB3 -0.07 -0.11 0.10 -0.04 1.80 1.68 2dmvA16 ARG 36 HG2 0.20 -0.01 -0.00 -0.04 1.67 1.82 2dmvA16 ARG 36 HG3 0.03 -0.00 0.04 -0.04 1.67 1.70 2dmvA16 ARG 36 HD2 -0.07 -0.03 0.05 -0.04 3.22 3.12 2dmvA16 ARG 36 HD3 -0.04 0.01 0.04 -0.04 3.22 3.19 2dmvA16 PRO 37 HA -0.20 0.10 0.35 -0.51 4.44 4.17 2dmvA16 PRO 37 HB2 -0.01 0.01 -0.03 -0.04 2.28 2.21 2dmvA16 PRO 37 HB3 -0.75 -0.01 0.05 -0.04 2.02 1.26 2dmvA16 PRO 37 HG2 -0.26 0.02 0.03 -0.04 2.03 1.78 2dmvA16 PRO 37 HG3 -1.07 0.01 0.04 -0.04 2.03 0.97 2dmvA16 PRO 37 HD2 -0.27 0.07 0.22 -0.04 3.68 3.66 2dmvA16 PRO 37 HD3 -0.71 0.16 0.18 -0.04 3.65 3.23 2dmvA16 SER 38 H -0.10 -0.02 -0.33 -0.55 8.46 7.46 2dmvA16 SER 38 HA -0.01 0.04 0.55 -0.75 4.49 4.32 2dmvA16 SER 38 HB2 -0.01 -0.00 -0.02 -0.04 3.95 3.88 2dmvA16 SER 38 HB3 -0.02 -0.02 0.04 -0.04 3.93 3.89 2dmvA16 GLY 39 H 0.01 0.00 0.12 -0.55 8.43 8.02 2dmvA16 GLY 39 HA2 0.01 -0.06 0.35 -0.51 4.01 3.80 2dmvA16 GLY 39 HA3 -0.00 0.13 0.51 -0.51 4.01 4.14 2dmvA16 PRO 40 HA 0.02 0.07 0.36 -0.51 4.44 4.38 2dmvA16 PRO 40 HB2 0.01 -0.08 0.07 -0.04 2.28 2.25 2dmvA16 PRO 40 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 2dmvA16 PRO 40 HG2 0.01 0.12 -0.11 -0.04 2.03 2.01 2dmvA16 PRO 40 HG3 0.01 0.02 0.04 -0.04 2.03 2.06 2dmvA16 PRO 40 HD2 0.01 0.12 0.15 -0.04 3.68 3.91 2dmvA16 PRO 40 HD3 0.01 0.07 0.15 -0.04 3.65 3.84 2dmvA16 SER 41 H 0.02 0.00 0.13 -0.55 8.46 8.06 2dmvA16 SER 41 HA 0.02 0.27 0.77 -0.75 4.49 4.80 2dmvA16 SER 41 HB2 0.04 -0.00 0.02 -0.04 3.95 3.97 2dmvA16 SER 41 HB3 0.03 0.06 0.02 -0.04 3.93 4.01 2dmvA16 SER 42 H 0.02 -0.01 0.10 -0.55 8.46 8.03 2dmvA16 SER 42 HA 0.01 0.02 0.46 -0.75 4.49 4.23 2dmvA16 SER 42 HB2 0.01 0.01 0.10 -0.04 3.95 4.04 2dmvA16 SER 42 HB3 0.01 -0.03 0.18 -0.04 3.93 4.05 2dmvA16 GLY 43 H 0.01 0.12 0.14 -0.55 8.43 8.15 2dmvA16 GLY 43 HA2 0.00 0.06 0.18 -0.51 4.01 3.74 2dmvA16 GLY 43 HA3 0.00 0.14 0.14 -0.51 4.01 3.79