============================================================================= 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 2.961 -5.138 1.795 -99.200 -91.000 TRP6 12 1.020 3.705 -2.908 1.600 -99.200 -91.000 HIS 19 0.900 -1.250 15.469 0.244 -99.200 -91.000 TYR 23 0.840 -0.268 5.938 3.499 -99.200 -91.000 TYR 24 0.840 -2.047 -1.065 -0.713 -99.200 -91.000 HIS 27 0.900 2.445 -2.886 10.406 -99.200 -91.000 TRP 34 1.040 1.995 7.546 -2.689 -99.200 -91.000 TRP6 34 1.020 0.863 8.784 -1.031 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmvA17 GLY 1 HA2 0.01 -0.01 0.12 -0.51 4.01 3.62 2dmvA17 GLY 1 HA3 0.00 0.00 0.17 -0.51 4.01 3.68 2dmvA17 SER 2 H 0.01 0.21 0.08 -0.55 8.46 8.21 2dmvA17 SER 2 HA 0.00 0.01 0.34 -0.75 4.49 4.08 2dmvA17 SER 2 HB2 0.00 -0.03 -0.05 -0.04 3.95 3.83 2dmvA17 SER 2 HB3 0.00 0.18 0.04 -0.04 3.93 4.11 2dmvA17 SER 3 H 0.00 0.16 -0.21 -0.55 8.46 7.87 2dmvA17 SER 3 HA 0.00 0.20 0.86 -0.75 4.49 4.81 2dmvA17 SER 3 HB2 0.00 -0.04 0.18 -0.04 3.95 4.05 2dmvA17 SER 3 HB3 0.00 0.08 -0.06 -0.04 3.93 3.91 2dmvA17 GLY 4 H 0.00 0.13 -0.32 -0.55 8.43 7.69 2dmvA17 GLY 4 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.79 2dmvA17 GLY 4 HA3 -0.00 0.25 0.85 -0.51 4.01 4.60 2dmvA17 SER 5 H -0.00 0.16 0.03 -0.55 8.46 8.11 2dmvA17 SER 5 HA -0.00 0.22 0.72 -0.75 4.49 4.68 2dmvA17 SER 5 HB2 -0.00 0.00 0.17 -0.04 3.95 4.09 2dmvA17 SER 5 HB3 -0.00 0.03 0.14 -0.04 3.93 4.06 2dmvA17 SER 6 H -0.01 0.28 -0.59 -0.55 8.46 7.59 2dmvA17 SER 6 HA -0.01 0.09 0.76 -0.75 4.49 4.57 2dmvA17 SER 6 HB2 -0.01 -0.04 -0.07 -0.04 3.95 3.78 2dmvA17 SER 6 HB3 -0.02 0.06 0.03 -0.04 3.93 3.96 2dmvA17 GLY 7 H -0.02 0.15 0.07 -0.55 8.43 8.08 2dmvA17 GLY 7 HA2 -0.04 0.07 0.36 -0.51 4.01 3.89 2dmvA17 GLY 7 HA3 -0.04 -0.03 0.36 -0.51 4.01 3.80 2dmvA17 LEU 8 H -0.05 0.16 0.13 -0.55 8.37 8.06 2dmvA17 LEU 8 HA -0.17 0.18 0.61 -0.75 4.35 4.21 2dmvA17 LEU 8 HB2 -0.10 -0.07 -0.10 -0.04 1.64 1.32 2dmvA17 LEU 8 HB3 -0.09 0.06 -0.02 -0.04 1.64 1.54 2dmvA17 LEU 8 HG -0.44 0.10 -0.40 -0.04 1.64 0.86 2dmvA17 LEU 8 HD13 -0.47 -0.03 -0.29 -0.04 0.93 0.10 2dmvA17 LEU 8 HD23 -0.96 -0.02 0.04 -0.04 0.89 -0.09 2dmvA17 PRO 9 HA 0.03 0.09 0.42 -0.51 4.44 4.47 2dmvA17 PRO 9 HB2 0.15 0.09 -0.02 -0.04 2.28 2.46 2dmvA17 PRO 9 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 2dmvA17 PRO 9 HG2 0.30 -0.04 -0.05 -0.04 2.03 2.19 2dmvA17 PRO 9 HG3 -0.03 0.08 0.03 -0.04 2.03 2.06 2dmvA17 PRO 9 HD2 -0.16 0.10 0.17 -0.04 3.68 3.75 2dmvA17 PRO 9 HD3 -0.13 0.17 0.12 -0.04 3.65 3.77 2dmvA17 PRO 10 HA 0.05 0.06 0.50 -0.51 4.44 4.54 2dmvA17 PRO 10 HB2 0.03 0.03 0.08 -0.04 2.28 2.38 2dmvA17 PRO 10 HB3 0.03 0.04 0.14 -0.04 2.02 2.18 2dmvA17 PRO 10 HG2 0.05 0.03 0.17 -0.04 2.03 2.25 2dmvA17 PRO 10 HG3 0.03 0.05 0.12 -0.04 2.03 2.18 2dmvA17 PRO 10 HD2 0.07 0.10 0.21 -0.04 3.68 4.01 2dmvA17 PRO 10 HD3 0.04 0.14 0.20 -0.04 3.65 3.99 2dmvA17 GLY 11 H 0.06 0.25 0.26 -0.55 8.43 8.46 2dmvA17 GLY 11 HA2 0.00 -0.02 0.36 -0.51 4.01 3.85 2dmvA17 GLY 11 HA3 -0.05 0.21 0.92 -0.51 4.01 4.58 2dmvA17 TRP 12 H 0.20 0.42 -0.00 -0.55 7.97 8.04 2dmvA17 TRP 12 HA -0.01 0.11 0.90 -0.75 4.62 4.86 2dmvA17 TRP 12 HB2 -0.07 0.08 0.01 -0.04 3.23 3.21 2dmvA17 TRP 12 HB3 -0.11 0.09 -0.06 -0.04 3.23 3.12 2dmvA17 TRP 12 HD1 -0.01 0.02 -0.20 -0.04 7.22 6.99 2dmvA17 TRP 12 HE1 0.02 0.03 -0.08 -0.04 10.20 10.13 2dmvA17 TRP 12 HE3 0.09 -0.05 -0.23 -0.04 7.59 7.35 2dmvA17 TRP 12 HZ2 0.02 0.02 -0.08 -0.04 7.44 7.36 2dmvA17 TRP 12 HZ3 0.06 0.26 -0.45 -0.04 7.13 6.95 2dmvA17 TRP 12 HH2 0.01 0.00 -0.22 -0.04 7.19 6.94 2dmvA17 GLU 13 H 0.26 0.28 0.22 -0.55 8.60 8.81 2dmvA17 GLU 13 HA 0.11 0.22 0.90 -0.75 4.29 4.77 2dmvA17 GLU 13 HB2 -0.01 0.24 0.18 -0.04 2.09 2.46 2dmvA17 GLU 13 HB3 0.08 -0.03 0.04 -0.04 1.99 2.04 2dmvA17 GLU 13 HG2 0.30 0.01 -0.03 -0.04 2.34 2.58 2dmvA17 GLU 13 HG3 0.19 0.01 0.01 -0.04 2.34 2.50 2dmvA17 GLN 14 H 0.06 0.19 0.12 -0.55 8.47 8.29 2dmvA17 GLN 14 HA 0.22 0.20 0.88 -0.75 4.36 4.91 2dmvA17 GLN 14 HB2 -0.01 0.02 -0.19 -0.04 2.15 1.93 2dmvA17 GLN 14 HB3 0.03 -0.03 0.13 -0.04 2.02 2.10 2dmvA17 GLN 14 HG2 0.09 0.04 -0.18 -0.04 2.40 2.31 2dmvA17 GLN 14 HG3 0.27 0.05 -0.06 -0.04 2.39 2.61 2dmvA17 GLN 14 HE21 0.08 0.01 -0.08 -0.04 6.97 6.94 2dmvA17 GLN 14 HE22 0.05 -0.02 -0.05 -0.04 7.69 7.63 2dmvA17 ARG 15 H -0.21 0.72 0.30 -0.55 8.46 8.72 2dmvA17 ARG 15 HA -0.14 0.17 0.89 -0.75 4.34 4.50 2dmvA17 ARG 15 HB2 -0.81 0.05 -0.05 -0.04 1.90 1.04 2dmvA17 ARG 15 HB3 -0.20 -0.02 0.12 -0.04 1.80 1.66 2dmvA17 ARG 15 HG2 -0.05 0.12 -0.27 -0.04 1.67 1.43 2dmvA17 ARG 15 HG3 -0.07 -0.09 -0.27 -0.04 1.67 1.20 2dmvA17 ARG 15 HD2 0.07 0.01 -0.09 -0.04 3.22 3.16 2dmvA17 ARG 15 HD3 0.02 0.02 -0.03 -0.04 3.22 3.18 2dmvA17 VAL 16 H -0.15 0.21 0.18 -0.55 8.24 7.94 2dmvA17 VAL 16 HA -0.01 0.18 0.86 -0.75 4.13 4.41 2dmvA17 VAL 16 HB 0.03 0.01 -0.02 -0.04 2.12 2.10 2dmvA17 VAL 16 HG13 0.12 0.02 -0.20 -0.04 0.97 0.87 2dmvA17 VAL 16 HG23 0.00 -0.00 -0.25 -0.04 0.95 0.65 2dmvA17 ASP 17 H 0.43 0.25 0.07 -0.55 8.40 8.60 2dmvA17 ASP 17 HA 0.27 0.24 0.69 -0.75 4.63 5.07 2dmvA17 ASP 17 HB2 0.68 0.19 0.11 -0.04 2.71 3.65 2dmvA17 ASP 17 HB3 0.36 -0.25 0.12 -0.04 2.70 2.88 2dmvA17 GLN 18 H -0.07 0.20 0.16 -0.55 8.47 8.21 2dmvA17 GLN 18 HA -0.01 0.18 0.46 -0.75 4.36 4.24 2dmvA17 GLN 18 HB2 -0.07 0.05 0.13 -0.04 2.15 2.23 2dmvA17 GLN 18 HB3 -0.06 0.02 0.11 -0.04 2.02 2.05 2dmvA17 GLN 18 HG2 -0.30 -0.04 0.08 -0.04 2.40 2.10 2dmvA17 GLN 18 HG3 -0.69 0.03 -0.21 -0.04 2.39 1.48 2dmvA17 GLN 18 HE21 -0.09 -0.02 0.01 -0.04 6.97 6.84 2dmvA17 GLN 18 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.65 2dmvA17 HIS 19 H -0.06 -0.09 -0.43 -0.55 8.41 7.28 2dmvA17 HIS 19 HA 0.01 0.23 0.68 -0.75 4.63 4.80 2dmvA17 HIS 19 HB2 -0.03 -0.10 0.02 -0.04 3.26 3.12 2dmvA17 HIS 19 HB3 -0.07 0.08 0.04 -0.04 3.20 3.21 2dmvA17 HIS 19 HD2 0.07 0.01 0.01 -0.04 6.97 7.02 2dmvA17 HIS 19 HE1 0.02 0.03 -0.04 -0.04 7.75 7.72 2dmvA17 GLY 20 H 0.14 0.04 -0.23 -0.55 8.43 7.84 2dmvA17 GLY 20 HA2 0.08 0.08 0.21 -0.51 4.01 3.87 2dmvA17 GLY 20 HA3 0.06 0.24 0.79 -0.51 4.01 4.59 2dmvA17 ARG 21 H 0.19 -0.11 -0.04 -0.55 8.46 7.94 2dmvA17 ARG 21 HA 0.08 0.20 0.81 -0.75 4.34 4.66 2dmvA17 ARG 21 HB2 -0.29 -0.13 0.13 -0.04 1.90 1.56 2dmvA17 ARG 21 HB3 -0.13 0.12 0.00 -0.04 1.80 1.76 2dmvA17 ARG 21 HG2 -0.16 0.09 -0.09 -0.04 1.67 1.48 2dmvA17 ARG 21 HG3 -0.22 -0.05 -0.14 -0.04 1.67 1.21 2dmvA17 ARG 21 HD2 -1.21 -0.04 -0.01 -0.04 3.22 1.92 2dmvA17 ARG 21 HD3 -0.50 0.04 -0.01 -0.04 3.22 2.71 2dmvA17 VAL 22 H 0.14 0.19 0.19 -0.55 8.24 8.21 2dmvA17 VAL 22 HA 0.09 0.04 0.56 -0.75 4.13 4.07 2dmvA17 VAL 22 HB 0.05 0.01 0.16 -0.04 2.12 2.30 2dmvA17 VAL 22 HG13 0.03 0.03 -0.10 -0.04 0.97 0.88 2dmvA17 VAL 22 HG23 0.06 -0.02 0.02 -0.04 0.95 0.97 2dmvA17 TYR 23 H -0.24 0.79 0.45 -0.55 8.29 8.73 2dmvA17 TYR 23 HA -0.31 0.28 0.92 -0.75 4.56 4.69 2dmvA17 TYR 23 HB2 -0.55 -0.03 -0.34 -0.04 3.06 2.09 2dmvA17 TYR 23 HB3 -0.44 -0.00 -0.30 -0.04 2.98 2.19 2dmvA17 TYR 23 HD2 -0.05 0.17 -0.29 -0.04 7.15 6.94 2dmvA17 TYR 23 HE2 -0.03 -0.04 -0.43 -0.04 6.85 6.31 2dmvA17 TYR 24 H -0.25 0.67 0.29 -0.55 8.29 8.45 2dmvA17 TYR 24 HA 0.08 0.14 0.80 -0.75 4.56 4.82 2dmvA17 TYR 24 HB2 -0.20 -0.05 0.05 -0.04 3.06 2.83 2dmvA17 TYR 24 HB3 0.32 0.06 0.15 -0.04 2.98 3.47 2dmvA17 TYR 24 HD2 -0.29 -0.04 -0.10 -0.04 7.15 6.68 2dmvA17 TYR 24 HE2 -0.10 -0.08 -0.13 -0.04 6.85 6.50 2dmvA17 VAL 25 H 0.39 0.19 0.13 -0.55 8.24 8.39 2dmvA17 VAL 25 HA 0.15 0.36 1.05 -0.75 4.13 4.93 2dmvA17 VAL 25 HB -0.09 -0.08 0.06 -0.04 2.12 1.97 2dmvA17 VAL 25 HG13 -0.17 0.02 -0.17 -0.04 0.97 0.60 2dmvA17 VAL 25 HG23 0.20 0.03 -0.29 -0.04 0.95 0.85 2dmvA17 ASP 26 H -0.59 0.60 0.29 -0.55 8.40 8.15 2dmvA17 ASP 26 HA -1.02 0.33 0.93 -0.75 4.63 4.11 2dmvA17 ASP 26 HB2 -2.55 0.15 0.12 -0.04 2.71 0.39 2dmvA17 ASP 26 HB3 -0.75 -0.26 0.16 -0.04 2.70 1.82 2dmvA17 HIS 27 H -0.32 0.66 0.41 -0.55 8.41 8.62 2dmvA17 HIS 27 HA -0.14 0.17 0.69 -0.75 4.63 4.59 2dmvA17 HIS 27 HB2 -0.12 0.02 0.14 -0.04 3.26 3.26 2dmvA17 HIS 27 HB3 -0.09 0.02 0.08 -0.04 3.20 3.17 2dmvA17 HIS 27 HD2 -0.07 0.02 -0.10 -0.04 6.97 6.78 2dmvA17 HIS 27 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.63 2dmvA17 VAL 28 H -0.22 0.09 0.11 -0.55 8.24 7.67 2dmvA17 VAL 28 HA -0.06 0.22 0.73 -0.75 4.13 4.27 2dmvA17 VAL 28 HB -0.06 0.05 0.09 -0.04 2.12 2.15 2dmvA17 VAL 28 HG13 -0.05 0.01 0.01 -0.04 0.97 0.90 2dmvA17 VAL 28 HG23 -0.16 -0.02 0.01 -0.04 0.95 0.74 2dmvA17 GLU 29 H -0.29 -0.16 -0.22 -0.55 8.60 7.39 2dmvA17 GLU 29 HA -0.09 0.28 0.84 -0.75 4.29 4.56 2dmvA17 GLU 29 HB2 -0.33 -0.11 -0.01 -0.04 2.09 1.61 2dmvA17 GLU 29 HB3 -0.08 0.06 -0.04 -0.04 1.99 1.89 2dmvA17 GLU 29 HG2 -0.13 -0.10 -0.26 -0.04 2.34 1.81 2dmvA17 GLU 29 HG3 -0.02 0.02 -0.08 -0.04 2.34 2.21 2dmvA17 LYS 30 H -0.25 -0.06 -0.27 -0.55 8.42 7.29 2dmvA17 LYS 30 HA -0.17 0.19 0.38 -0.75 4.32 3.97 2dmvA17 LYS 30 HB2 -0.07 0.22 -0.01 -0.04 1.87 1.97 2dmvA17 LYS 30 HB3 -0.07 -0.05 0.16 -0.04 1.79 1.78 2dmvA17 LYS 30 HG2 -0.05 -0.04 -0.07 -0.04 1.46 1.26 2dmvA17 LYS 30 HG3 -0.07 0.05 -0.07 -0.04 1.46 1.33 2dmvA17 LYS 30 HD2 -0.09 -0.17 -0.86 -0.04 1.69 0.53 2dmvA17 LYS 30 HD3 -0.06 0.09 -0.49 -0.04 1.68 1.18 2dmvA17 LYS 30 HE2 -0.03 0.01 -0.07 -0.04 2.99 2.86 2dmvA17 LYS 30 HE3 -0.04 0.05 -0.12 -0.04 2.99 2.84 2dmvA17 ARG 31 H -0.27 0.04 0.10 -0.55 8.46 7.78 2dmvA17 ARG 31 HA -0.04 0.21 0.86 -0.75 4.34 4.61 2dmvA17 ARG 31 HB2 0.11 0.04 -0.07 -0.04 1.90 1.94 2dmvA17 ARG 31 HB3 0.01 0.14 -0.15 -0.04 1.80 1.76 2dmvA17 ARG 31 HG2 -0.15 -0.11 -0.24 -0.04 1.67 1.12 2dmvA17 ARG 31 HG3 -0.04 -0.09 -0.05 -0.04 1.67 1.45 2dmvA17 ARG 31 HD2 0.12 0.07 -0.11 -0.04 3.22 3.26 2dmvA17 ARG 31 HD3 0.31 -0.03 -0.10 -0.04 3.22 3.35 2dmvA17 THR 32 H -0.02 0.21 0.15 -0.55 8.28 8.07 2dmvA17 THR 32 HA 0.12 0.38 1.10 -0.75 4.39 5.24 2dmvA17 THR 32 HB -0.43 0.00 -0.08 -0.04 4.32 3.77 2dmvA17 THR 32 HG23 -0.08 -0.00 -0.16 -0.04 1.22 0.93 2dmvA17 THR 33 H 0.07 0.57 0.24 -0.55 8.28 8.61 2dmvA17 THR 33 HA -0.23 0.08 0.81 -0.75 4.39 4.30 2dmvA17 THR 33 HB 0.02 0.03 -0.12 -0.04 4.32 4.21 2dmvA17 THR 33 HG23 -0.08 -0.01 -0.07 -0.04 1.22 1.02 2dmvA17 TRP 34 H -0.12 0.12 0.17 -0.55 7.97 7.60 2dmvA17 TRP 34 HA -0.01 0.16 0.68 -0.75 4.62 4.69 2dmvA17 TRP 34 HB2 -0.05 -0.05 0.09 -0.04 3.23 3.18 2dmvA17 TRP 34 HB3 -0.03 0.08 0.07 -0.04 3.23 3.31 2dmvA17 TRP 34 HD1 -0.03 0.01 0.08 -0.04 7.22 7.24 2dmvA17 TRP 34 HE1 -0.03 0.01 0.00 -0.04 10.20 10.14 2dmvA17 TRP 34 HE3 0.13 0.21 -0.36 -0.04 7.59 7.53 2dmvA17 TRP 34 HZ2 -0.03 0.00 -0.02 -0.04 7.44 7.35 2dmvA17 TRP 34 HZ3 0.20 -0.04 0.09 -0.04 7.13 7.34 2dmvA17 TRP 34 HH2 0.04 -0.10 0.00 -0.04 7.19 7.10 2dmvA17 ASP 35 H 0.03 -0.04 -0.08 -0.55 8.40 7.76 2dmvA17 ASP 35 HA -0.14 0.24 0.86 -0.75 4.63 4.83 2dmvA17 ASP 35 HB2 0.03 -0.06 0.02 -0.04 2.71 2.66 2dmvA17 ASP 35 HB3 -0.02 0.11 0.01 -0.04 2.70 2.77 2dmvA17 ARG 36 H -0.02 0.07 0.10 -0.55 8.46 8.06 2dmvA17 ARG 36 HA 0.07 0.11 0.36 -0.75 4.34 4.12 2dmvA17 ARG 36 HB2 -0.03 -0.05 -0.04 -0.04 1.90 1.74 2dmvA17 ARG 36 HB3 -0.06 0.07 0.04 -0.04 1.80 1.80 2dmvA17 ARG 36 HG2 0.21 0.03 0.05 -0.04 1.67 1.92 2dmvA17 ARG 36 HG3 0.04 -0.05 0.08 -0.04 1.67 1.70 2dmvA17 ARG 36 HD2 -0.03 0.03 0.01 -0.04 3.22 3.20 2dmvA17 ARG 36 HD3 0.03 0.04 0.02 -0.04 3.22 3.26 2dmvA17 PRO 37 HA -0.14 0.07 0.39 -0.51 4.44 4.26 2dmvA17 PRO 37 HB2 0.00 0.03 0.05 -0.04 2.28 2.32 2dmvA17 PRO 37 HB3 -0.43 -0.00 0.04 -0.04 2.02 1.59 2dmvA17 PRO 37 HG2 -0.26 0.03 0.12 -0.04 2.03 1.88 2dmvA17 PRO 37 HG3 -1.15 0.00 0.05 -0.04 2.03 0.89 2dmvA17 PRO 37 HD2 -0.30 0.08 0.16 -0.04 3.68 3.58 2dmvA17 PRO 37 HD3 -0.76 0.14 0.15 -0.04 3.65 3.14 2dmvA17 SER 38 H -0.03 0.28 0.26 -0.55 8.46 8.43 2dmvA17 SER 38 HA -0.00 0.17 0.91 -0.75 4.49 4.81 2dmvA17 SER 38 HB2 0.00 -0.03 -0.04 -0.04 3.95 3.84 2dmvA17 SER 38 HB3 -0.01 0.01 -0.11 -0.04 3.93 3.77 2dmvA17 GLY 39 H 0.02 0.13 0.10 -0.55 8.43 8.13 2dmvA17 GLY 39 HA2 0.02 -0.00 0.31 -0.51 4.01 3.83 2dmvA17 GLY 39 HA3 0.03 0.23 0.81 -0.51 4.01 4.57 2dmvA17 PRO 40 HA 0.02 0.02 0.48 -0.51 4.44 4.45 2dmvA17 PRO 40 HB2 0.02 0.05 -0.02 -0.04 2.28 2.28 2dmvA17 PRO 40 HB3 0.02 0.01 0.10 -0.04 2.02 2.10 2dmvA17 PRO 40 HG2 0.02 0.04 0.13 -0.04 2.03 2.19 2dmvA17 PRO 40 HG3 0.02 0.03 0.09 -0.04 2.03 2.12 2dmvA17 PRO 40 HD2 0.02 0.13 0.21 -0.04 3.68 4.01 2dmvA17 PRO 40 HD3 0.02 0.09 0.17 -0.04 3.65 3.89 2dmvA17 SER 41 H 0.03 0.14 0.23 -0.55 8.46 8.31 2dmvA17 SER 41 HA 0.04 0.19 0.87 -0.75 4.49 4.83 2dmvA17 SER 41 HB2 0.04 -0.03 -0.00 -0.04 3.95 3.92 2dmvA17 SER 41 HB3 0.05 0.02 0.00 -0.04 3.93 3.95 2dmvA17 SER 42 H 0.03 0.26 0.15 -0.55 8.46 8.35 2dmvA17 SER 42 HA 0.02 0.13 0.79 -0.75 4.49 4.67 2dmvA17 SER 42 HB2 0.01 0.01 -0.03 -0.04 3.95 3.91 2dmvA17 SER 42 HB3 0.01 -0.03 0.03 -0.04 3.93 3.90 2dmvA17 GLY 43 H 0.01 0.11 0.04 -0.55 8.43 8.05 2dmvA17 GLY 43 HA2 0.01 0.06 0.15 -0.51 4.01 3.72 2dmvA17 GLY 43 HA3 0.01 0.25 0.62 -0.51 4.01 4.38