============================================================================= 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 2.897 -5.265 1.857 -99.200 -91.000 TRP6 12 1.020 3.723 -3.065 1.647 -99.200 -91.000 HIS 19 0.900 -1.722 15.918 -0.101 -99.200 -91.000 TYR 23 0.840 -0.058 5.967 3.550 -99.200 -91.000 TYR 24 0.840 -2.038 -1.011 -0.692 -99.200 -91.000 HIS 27 0.900 2.490 -2.591 10.568 -99.200 -91.000 TRP 34 1.040 2.053 7.569 -2.707 -99.200 -91.000 TRP6 34 1.020 0.944 8.790 -1.020 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmvA19 GLY 1 HA2 0.00 -0.11 0.21 -0.51 4.01 3.61 2dmvA19 GLY 1 HA3 0.00 -0.01 0.11 -0.51 4.01 3.60 2dmvA19 SER 2 H 0.00 0.07 0.08 -0.55 8.46 8.07 2dmvA19 SER 2 HA 0.01 0.15 0.73 -0.75 4.49 4.62 2dmvA19 SER 2 HB2 0.00 -0.03 0.09 -0.04 3.95 3.97 2dmvA19 SER 2 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 2dmvA19 SER 3 H 0.01 0.14 0.16 -0.55 8.46 8.22 2dmvA19 SER 3 HA 0.01 0.01 0.31 -0.75 4.49 4.07 2dmvA19 SER 3 HB2 0.00 0.19 0.10 -0.04 3.95 4.21 2dmvA19 SER 3 HB3 0.01 -0.02 0.17 -0.04 3.93 4.04 2dmvA19 GLY 4 H 0.01 0.14 -0.23 -0.55 8.43 7.80 2dmvA19 GLY 4 HA2 0.01 0.13 0.87 -0.51 4.01 4.51 2dmvA19 GLY 4 HA3 0.01 0.09 0.07 -0.51 4.01 3.67 2dmvA19 SER 5 H 0.01 0.15 0.05 -0.55 8.46 8.12 2dmvA19 SER 5 HA 0.01 0.06 0.48 -0.75 4.49 4.29 2dmvA19 SER 5 HB2 0.01 0.02 0.01 -0.04 3.95 3.95 2dmvA19 SER 5 HB3 0.01 -0.01 0.08 -0.04 3.93 3.97 2dmvA19 SER 6 H 0.01 0.25 0.31 -0.55 8.46 8.49 2dmvA19 SER 6 HA -0.01 0.11 0.93 -0.75 4.49 4.77 2dmvA19 SER 6 HB2 -0.01 0.02 0.03 -0.04 3.95 3.94 2dmvA19 SER 6 HB3 0.00 0.01 -0.10 -0.04 3.93 3.80 2dmvA19 GLY 7 H -0.03 0.08 0.07 -0.55 8.43 8.01 2dmvA19 GLY 7 HA2 -0.05 0.16 0.64 -0.51 4.01 4.25 2dmvA19 GLY 7 HA3 -0.04 -0.02 0.37 -0.51 4.01 3.81 2dmvA19 LEU 8 H -0.06 0.20 0.17 -0.55 8.37 8.13 2dmvA19 LEU 8 HA -0.18 0.15 0.69 -0.75 4.35 4.26 2dmvA19 LEU 8 HB2 -0.13 -0.05 -0.08 -0.04 1.64 1.34 2dmvA19 LEU 8 HB3 -0.13 0.04 -0.00 -0.04 1.64 1.51 2dmvA19 LEU 8 HG -0.47 0.08 -0.47 -0.04 1.64 0.74 2dmvA19 LEU 8 HD13 -0.66 -0.03 -0.25 -0.04 0.93 -0.05 2dmvA19 LEU 8 HD23 -0.91 -0.02 0.04 -0.04 0.89 -0.04 2dmvA19 PRO 9 HA 0.03 0.09 0.44 -0.51 4.44 4.49 2dmvA19 PRO 9 HB2 0.15 0.09 0.01 -0.04 2.28 2.49 2dmvA19 PRO 9 HB3 0.04 0.03 0.11 -0.04 2.02 2.15 2dmvA19 PRO 9 HG2 0.28 -0.05 -0.03 -0.04 2.03 2.20 2dmvA19 PRO 9 HG3 -0.03 0.07 0.06 -0.04 2.03 2.08 2dmvA19 PRO 9 HD2 -0.17 0.10 0.20 -0.04 3.68 3.76 2dmvA19 PRO 9 HD3 -0.13 0.16 0.16 -0.04 3.65 3.80 2dmvA19 PRO 10 HA 0.05 0.07 0.51 -0.51 4.44 4.55 2dmvA19 PRO 10 HB2 0.03 0.03 0.07 -0.04 2.28 2.36 2dmvA19 PRO 10 HB3 0.03 0.04 0.14 -0.04 2.02 2.19 2dmvA19 PRO 10 HG2 0.05 0.02 0.18 -0.04 2.03 2.24 2dmvA19 PRO 10 HG3 0.03 0.05 0.12 -0.04 2.03 2.19 2dmvA19 PRO 10 HD2 0.07 0.09 0.23 -0.04 3.68 4.02 2dmvA19 PRO 10 HD3 0.03 0.15 0.22 -0.04 3.65 4.01 2dmvA19 GLY 11 H 0.06 0.25 0.23 -0.55 8.43 8.43 2dmvA19 GLY 11 HA2 -0.00 -0.01 0.36 -0.51 4.01 3.86 2dmvA19 GLY 11 HA3 -0.05 0.19 0.90 -0.51 4.01 4.55 2dmvA19 TRP 12 H 0.20 0.39 -0.11 -0.55 7.97 7.90 2dmvA19 TRP 12 HA -0.02 0.08 0.83 -0.75 4.62 4.76 2dmvA19 TRP 12 HB2 -0.07 0.10 0.02 -0.04 3.23 3.24 2dmvA19 TRP 12 HB3 -0.11 0.09 -0.05 -0.04 3.23 3.12 2dmvA19 TRP 12 HD1 -0.01 0.03 -0.16 -0.04 7.22 7.04 2dmvA19 TRP 12 HE1 0.01 0.01 -0.05 -0.04 10.20 10.13 2dmvA19 TRP 12 HE3 0.08 -0.04 -0.22 -0.04 7.59 7.38 2dmvA19 TRP 12 HZ2 0.02 0.00 -0.05 -0.04 7.44 7.37 2dmvA19 TRP 12 HZ3 0.05 0.28 -0.50 -0.04 7.13 6.92 2dmvA19 TRP 12 HH2 0.01 0.01 -0.17 -0.04 7.19 7.00 2dmvA19 GLU 13 H 0.25 0.23 0.24 -0.55 8.60 8.78 2dmvA19 GLU 13 HA 0.10 0.23 0.89 -0.75 4.29 4.76 2dmvA19 GLU 13 HB2 0.00 0.14 0.13 -0.04 2.09 2.32 2dmvA19 GLU 13 HB3 0.05 -0.06 0.06 -0.04 1.99 2.00 2dmvA19 GLU 13 HG2 0.10 0.01 0.01 -0.04 2.34 2.42 2dmvA19 GLU 13 HG3 0.08 -0.07 0.15 -0.04 2.34 2.45 2dmvA19 GLN 14 H 0.05 0.19 0.11 -0.55 8.47 8.27 2dmvA19 GLN 14 HA 0.25 0.17 0.82 -0.75 4.36 4.85 2dmvA19 GLN 14 HB2 -0.01 0.05 -0.18 -0.04 2.15 1.98 2dmvA19 GLN 14 HB3 0.03 -0.04 0.12 -0.04 2.02 2.09 2dmvA19 GLN 14 HG2 0.08 0.05 -0.27 -0.04 2.40 2.22 2dmvA19 GLN 14 HG3 0.28 0.04 -0.06 -0.04 2.39 2.60 2dmvA19 GLN 14 HE21 0.07 0.01 -0.09 -0.04 6.97 6.92 2dmvA19 GLN 14 HE22 0.04 -0.02 -0.04 -0.04 7.69 7.63 2dmvA19 ARG 15 H -0.22 0.69 0.24 -0.55 8.46 8.63 2dmvA19 ARG 15 HA -0.15 0.21 0.94 -0.75 4.34 4.58 2dmvA19 ARG 15 HB2 -1.12 0.12 0.03 -0.04 1.90 0.89 2dmvA19 ARG 15 HB3 -0.41 -0.09 0.06 -0.04 1.80 1.32 2dmvA19 ARG 15 HG2 -0.07 0.09 -0.12 -0.04 1.67 1.53 2dmvA19 ARG 15 HG3 -0.09 -0.06 -0.17 -0.04 1.67 1.30 2dmvA19 ARG 15 HD2 0.03 0.00 -0.06 -0.04 3.22 3.16 2dmvA19 ARG 15 HD3 0.09 -0.01 -0.08 -0.04 3.22 3.19 2dmvA19 VAL 16 H -0.13 0.20 0.07 -0.55 8.24 7.83 2dmvA19 VAL 16 HA 0.06 0.12 0.68 -0.75 4.13 4.24 2dmvA19 VAL 16 HB 0.03 -0.01 0.06 -0.04 2.12 2.17 2dmvA19 VAL 16 HG13 0.10 0.06 -0.29 -0.04 0.97 0.80 2dmvA19 VAL 16 HG23 0.02 0.05 -0.24 -0.04 0.95 0.74 2dmvA19 ASP 17 H 0.56 0.37 0.03 -0.55 8.40 8.81 2dmvA19 ASP 17 HA 0.32 0.12 0.36 -0.75 4.63 4.68 2dmvA19 ASP 17 HB2 0.73 0.18 0.15 -0.04 2.71 3.72 2dmvA19 ASP 17 HB3 0.46 -0.23 0.09 -0.04 2.70 2.98 2dmvA19 GLN 18 H 0.07 0.17 0.17 -0.55 8.47 8.33 2dmvA19 GLN 18 HA 0.02 0.20 0.48 -0.75 4.36 4.31 2dmvA19 GLN 18 HB2 -0.07 0.05 0.14 -0.04 2.15 2.23 2dmvA19 GLN 18 HB3 -0.03 0.01 0.13 -0.04 2.02 2.09 2dmvA19 GLN 18 HG2 -0.25 -0.09 0.05 -0.04 2.40 2.06 2dmvA19 GLN 18 HG3 -0.47 0.05 -0.26 -0.04 2.39 1.67 2dmvA19 GLN 18 HE21 -0.09 -0.03 0.01 -0.04 6.97 6.81 2dmvA19 GLN 18 HE22 -0.04 0.02 0.00 -0.04 7.69 7.63 2dmvA19 HIS 19 H 0.11 -0.08 -0.46 -0.55 8.41 7.43 2dmvA19 HIS 19 HA 0.01 0.22 0.64 -0.75 4.63 4.75 2dmvA19 HIS 19 HB2 -0.01 -0.09 0.03 -0.04 3.26 3.15 2dmvA19 HIS 19 HB3 -0.07 0.07 0.02 -0.04 3.20 3.18 2dmvA19 HIS 19 HD2 0.07 -0.02 0.00 -0.04 6.97 6.98 2dmvA19 HIS 19 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.70 2dmvA19 GLY 20 H 0.16 0.15 -0.36 -0.55 8.43 7.82 2dmvA19 GLY 20 HA2 0.09 0.09 0.17 -0.51 4.01 3.84 2dmvA19 GLY 20 HA3 0.06 0.22 0.73 -0.51 4.01 4.52 2dmvA19 ARG 21 H 0.18 -0.09 -0.16 -0.55 8.46 7.84 2dmvA19 ARG 21 HA 0.08 0.18 0.73 -0.75 4.34 4.57 2dmvA19 ARG 21 HB2 -0.26 -0.14 0.11 -0.04 1.90 1.58 2dmvA19 ARG 21 HB3 -0.15 0.11 0.00 -0.04 1.80 1.72 2dmvA19 ARG 21 HG2 -0.17 0.09 -0.10 -0.04 1.67 1.45 2dmvA19 ARG 21 HG3 -0.24 -0.04 -0.14 -0.04 1.67 1.21 2dmvA19 ARG 21 HD2 -1.27 -0.04 -0.02 -0.04 3.22 1.85 2dmvA19 ARG 21 HD3 -0.52 0.04 -0.02 -0.04 3.22 2.69 2dmvA19 VAL 22 H 0.14 0.20 0.21 -0.55 8.24 8.24 2dmvA19 VAL 22 HA 0.10 0.10 0.63 -0.75 4.13 4.21 2dmvA19 VAL 22 HB 0.06 0.01 0.16 -0.04 2.12 2.31 2dmvA19 VAL 22 HG13 0.06 0.03 -0.08 -0.04 0.97 0.94 2dmvA19 VAL 22 HG23 0.07 -0.02 0.05 -0.04 0.95 1.01 2dmvA19 TYR 23 H -0.24 0.62 0.31 -0.55 8.29 8.44 2dmvA19 TYR 23 HA -0.31 0.27 0.95 -0.75 4.56 4.72 2dmvA19 TYR 23 HB2 -0.57 0.00 -0.34 -0.04 3.06 2.12 2dmvA19 TYR 23 HB3 -0.48 0.00 -0.29 -0.04 2.98 2.16 2dmvA19 TYR 23 HD2 -0.06 0.17 -0.25 -0.04 7.15 6.97 2dmvA19 TYR 23 HE2 -0.02 -0.04 -0.18 -0.04 6.85 6.57 2dmvA19 TYR 24 H -0.28 0.58 0.25 -0.55 8.29 8.30 2dmvA19 TYR 24 HA 0.08 0.13 0.72 -0.75 4.56 4.74 2dmvA19 TYR 24 HB2 -0.17 -0.05 0.03 -0.04 3.06 2.83 2dmvA19 TYR 24 HB3 0.33 0.05 0.14 -0.04 2.98 3.47 2dmvA19 TYR 24 HD2 -0.26 -0.05 -0.12 -0.04 7.15 6.68 2dmvA19 TYR 24 HE2 -0.09 -0.07 -0.12 -0.04 6.85 6.53 2dmvA19 VAL 25 H 0.37 0.17 0.14 -0.55 8.24 8.37 2dmvA19 VAL 25 HA 0.16 0.40 1.05 -0.75 4.13 4.98 2dmvA19 VAL 25 HB -0.12 -0.06 0.05 -0.04 2.12 1.95 2dmvA19 VAL 25 HG13 -0.16 0.02 -0.18 -0.04 0.97 0.61 2dmvA19 VAL 25 HG23 0.21 0.04 -0.33 -0.04 0.95 0.84 2dmvA19 ASP 26 H -0.60 0.51 0.27 -0.55 8.40 8.03 2dmvA19 ASP 26 HA -1.03 0.31 0.89 -0.75 4.63 4.05 2dmvA19 ASP 26 HB2 -2.49 0.16 0.14 -0.04 2.71 0.46 2dmvA19 ASP 26 HB3 -0.72 -0.25 0.23 -0.04 2.70 1.91 2dmvA19 HIS 27 H -0.33 0.59 0.36 -0.55 8.41 8.49 2dmvA19 HIS 27 HA -0.14 0.13 0.53 -0.75 4.63 4.40 2dmvA19 HIS 27 HB2 -0.12 0.04 0.14 -0.04 3.26 3.28 2dmvA19 HIS 27 HB3 -0.09 0.02 0.13 -0.04 3.20 3.22 2dmvA19 HIS 27 HD2 -0.07 0.05 -0.02 -0.04 6.97 6.88 2dmvA19 HIS 27 HE1 -0.02 -0.01 -0.04 -0.04 7.75 7.63 2dmvA19 VAL 28 H -0.26 -0.06 -0.22 -0.55 8.24 7.16 2dmvA19 VAL 28 HA -0.07 0.25 0.83 -0.75 4.13 4.39 2dmvA19 VAL 28 HB -0.15 -0.06 0.07 -0.04 2.12 1.93 2dmvA19 VAL 28 HG13 -0.05 0.02 -0.05 -0.04 0.97 0.84 2dmvA19 VAL 28 HG23 -0.07 0.02 -0.01 -0.04 0.95 0.84 2dmvA19 GLU 29 H -0.28 -0.10 -0.02 -0.55 8.60 7.66 2dmvA19 GLU 29 HA -0.08 0.21 0.66 -0.75 4.29 4.33 2dmvA19 GLU 29 HB2 -0.23 -0.09 0.05 -0.04 2.09 1.78 2dmvA19 GLU 29 HB3 -0.05 0.06 -0.02 -0.04 1.99 1.94 2dmvA19 GLU 29 HG2 -0.09 -0.07 -0.10 -0.04 2.34 2.04 2dmvA19 GLU 29 HG3 0.00 0.01 -0.03 -0.04 2.34 2.29 2dmvA19 LYS 30 H -0.24 0.06 -0.15 -0.55 8.42 7.54 2dmvA19 LYS 30 HA -0.15 0.16 0.34 -0.75 4.32 3.92 2dmvA19 LYS 30 HB2 -0.07 0.00 -0.33 -0.04 1.87 1.44 2dmvA19 LYS 30 HB3 -0.06 0.17 0.22 -0.04 1.79 2.08 2dmvA19 LYS 30 HG2 -0.04 -0.02 0.02 -0.04 1.46 1.38 2dmvA19 LYS 30 HG3 -0.06 -0.04 0.05 -0.04 1.46 1.38 2dmvA19 LYS 30 HD2 -0.04 -0.05 -0.04 -0.04 1.69 1.52 2dmvA19 LYS 30 HD3 -0.07 0.06 -0.00 -0.04 1.68 1.62 2dmvA19 LYS 30 HE2 -0.03 0.03 -0.06 -0.04 2.99 2.89 2dmvA19 LYS 30 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2dmvA19 ARG 31 H -0.23 0.03 0.13 -0.55 8.46 7.83 2dmvA19 ARG 31 HA -0.03 0.22 0.88 -0.75 4.34 4.67 2dmvA19 ARG 31 HB2 0.12 0.06 -0.06 -0.04 1.90 1.97 2dmvA19 ARG 31 HB3 0.02 0.13 -0.14 -0.04 1.80 1.77 2dmvA19 ARG 31 HG2 -0.09 -0.12 -0.18 -0.04 1.67 1.24 2dmvA19 ARG 31 HG3 0.11 -0.08 -0.02 -0.04 1.67 1.64 2dmvA19 ARG 31 HD2 0.56 -0.03 -0.08 -0.04 3.22 3.63 2dmvA19 ARG 31 HD3 0.25 0.07 -0.10 -0.04 3.22 3.39 2dmvA19 THR 32 H -0.02 0.21 0.15 -0.55 8.28 8.07 2dmvA19 THR 32 HA 0.10 0.36 1.09 -0.75 4.39 5.19 2dmvA19 THR 32 HB -0.43 0.00 -0.08 -0.04 4.32 3.76 2dmvA19 THR 32 HG23 -0.08 0.00 -0.15 -0.04 1.22 0.95 2dmvA19 THR 33 H 0.04 0.59 0.25 -0.55 8.28 8.61 2dmvA19 THR 33 HA -0.25 0.09 0.82 -0.75 4.39 4.29 2dmvA19 THR 33 HB 0.00 0.02 -0.11 -0.04 4.32 4.20 2dmvA19 THR 33 HG23 -0.08 -0.00 -0.06 -0.04 1.22 1.03 2dmvA19 TRP 34 H -0.11 0.14 0.18 -0.55 7.97 7.63 2dmvA19 TRP 34 HA -0.02 0.16 0.67 -0.75 4.62 4.67 2dmvA19 TRP 34 HB2 -0.06 -0.03 0.07 -0.04 3.23 3.17 2dmvA19 TRP 34 HB3 -0.03 0.07 0.08 -0.04 3.23 3.30 2dmvA19 TRP 34 HD1 -0.03 0.01 0.07 -0.04 7.22 7.23 2dmvA19 TRP 34 HE1 -0.05 0.01 -0.00 -0.04 10.20 10.12 2dmvA19 TRP 34 HE3 0.12 0.20 -0.36 -0.04 7.59 7.50 2dmvA19 TRP 34 HZ2 -0.06 0.01 -0.02 -0.04 7.44 7.32 2dmvA19 TRP 34 HZ3 0.20 -0.04 0.09 -0.04 7.13 7.34 2dmvA19 TRP 34 HH2 0.01 -0.09 0.01 -0.04 7.19 7.07 2dmvA19 ASP 35 H -0.01 -0.03 -0.13 -0.55 8.40 7.68 2dmvA19 ASP 35 HA -0.17 0.24 0.90 -0.75 4.63 4.84 2dmvA19 ASP 35 HB2 0.02 -0.06 -0.04 -0.04 2.71 2.59 2dmvA19 ASP 35 HB3 -0.02 0.10 -0.02 -0.04 2.70 2.72 2dmvA19 ARG 36 H -0.02 0.09 0.09 -0.55 8.46 8.07 2dmvA19 ARG 36 HA 0.10 0.07 0.32 -0.75 4.34 4.08 2dmvA19 ARG 36 HB2 -0.01 -0.05 0.06 -0.04 1.90 1.85 2dmvA19 ARG 36 HB3 -0.08 0.09 -0.02 -0.04 1.80 1.74 2dmvA19 ARG 36 HG2 -0.03 0.01 0.03 -0.04 1.67 1.64 2dmvA19 ARG 36 HG3 0.05 0.03 0.07 -0.04 1.67 1.77 2dmvA19 ARG 36 HD2 0.12 0.08 0.02 -0.04 3.22 3.40 2dmvA19 ARG 36 HD3 0.23 -0.08 0.06 -0.04 3.22 3.38 2dmvA19 PRO 37 HA -0.19 0.06 0.45 -0.51 4.44 4.24 2dmvA19 PRO 37 HB2 -0.02 0.02 0.02 -0.04 2.28 2.26 2dmvA19 PRO 37 HB3 -0.52 -0.01 0.07 -0.04 2.02 1.51 2dmvA19 PRO 37 HG2 -0.24 0.04 0.15 -0.04 2.03 1.93 2dmvA19 PRO 37 HG3 -0.89 0.01 0.07 -0.04 2.03 1.18 2dmvA19 PRO 37 HD2 -0.30 0.09 0.19 -0.04 3.68 3.62 2dmvA19 PRO 37 HD3 -0.83 0.12 0.16 -0.04 3.65 3.06 2dmvA19 SER 38 H -0.03 0.27 0.26 -0.55 8.46 8.41 2dmvA19 SER 38 HA 0.00 0.13 0.60 -0.75 4.49 4.46 2dmvA19 SER 38 HB2 -0.00 -0.08 0.09 -0.04 3.95 3.91 2dmvA19 SER 38 HB3 -0.03 0.07 -0.36 -0.04 3.93 3.57 2dmvA19 GLY 39 H 0.01 0.15 0.13 -0.55 8.43 8.17 2dmvA19 GLY 39 HA2 0.02 0.03 0.31 -0.51 4.01 3.86 2dmvA19 GLY 39 HA3 0.02 0.22 0.83 -0.51 4.01 4.57 2dmvA19 PRO 40 HA 0.02 0.10 0.43 -0.51 4.44 4.48 2dmvA19 PRO 40 HB2 0.01 0.03 0.18 -0.04 2.28 2.46 2dmvA19 PRO 40 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 2dmvA19 PRO 40 HG2 0.02 0.04 0.12 -0.04 2.03 2.16 2dmvA19 PRO 40 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 2dmvA19 PRO 40 HD2 0.02 0.13 0.17 -0.04 3.68 3.96 2dmvA19 PRO 40 HD3 0.01 0.10 0.16 -0.04 3.65 3.89 2dmvA19 SER 41 H 0.02 0.44 0.31 -0.55 8.46 8.68 2dmvA19 SER 41 HA 0.02 0.17 0.84 -0.75 4.49 4.77 2dmvA19 SER 41 HB2 0.04 0.06 -0.07 -0.04 3.95 3.94 2dmvA19 SER 41 HB3 0.04 -0.15 0.01 -0.04 3.93 3.79 2dmvA19 SER 42 H 0.02 0.09 0.12 -0.55 8.46 8.15 2dmvA19 SER 42 HA 0.02 0.16 0.56 -0.75 4.49 4.48 2dmvA19 SER 42 HB2 0.01 0.06 0.03 -0.04 3.95 4.01 2dmvA19 SER 42 HB3 0.01 0.02 0.08 -0.04 3.93 4.00 2dmvA19 GLY 43 H 0.02 -0.03 -0.06 -0.55 8.43 7.82 2dmvA19 GLY 43 HA2 0.03 0.04 0.10 -0.51 4.01 3.67 2dmvA19 GLY 43 HA3 0.02 0.27 0.55 -0.51 4.01 4.34