============================================================================= 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 2.818 -5.339 1.823 -99.200 -91.000 TRP6 12 1.020 3.665 -3.149 1.601 -99.200 -91.000 HIS 19 0.900 -1.110 15.226 0.218 -99.200 -91.000 TYR 23 0.840 -0.287 5.925 3.427 -99.200 -91.000 TYR 24 0.840 -2.015 -1.061 -0.711 -99.200 -91.000 HIS 27 0.900 2.370 -2.586 10.552 -99.200 -91.000 TRP 34 1.040 2.045 7.501 -2.735 -99.200 -91.000 TRP6 34 1.020 0.928 8.711 -1.047 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmvA4 GLY 1 HA2 0.00 -0.01 0.22 -0.51 4.01 3.71 2dmvA4 GLY 1 HA3 0.00 -0.01 0.15 -0.51 4.01 3.64 2dmvA4 SER 2 H 0.01 0.18 0.00 -0.55 8.46 8.10 2dmvA4 SER 2 HA 0.01 0.16 0.72 -0.75 4.49 4.63 2dmvA4 SER 2 HB2 0.01 0.02 0.12 -0.04 3.95 4.07 2dmvA4 SER 2 HB3 0.01 -0.02 0.06 -0.04 3.93 3.95 2dmvA4 SER 3 H 0.01 0.34 -0.31 -0.55 8.46 7.94 2dmvA4 SER 3 HA 0.01 -0.02 0.32 -0.75 4.49 4.04 2dmvA4 SER 3 HB2 0.00 0.00 0.07 -0.04 3.95 3.99 2dmvA4 SER 3 HB3 0.00 0.03 -0.06 -0.04 3.93 3.86 2dmvA4 GLY 4 H 0.00 0.10 0.20 -0.55 8.43 8.18 2dmvA4 GLY 4 HA2 0.01 0.18 0.90 -0.51 4.01 4.59 2dmvA4 GLY 4 HA3 0.01 0.02 0.29 -0.51 4.01 3.81 2dmvA4 SER 5 H 0.00 0.10 0.16 -0.55 8.46 8.17 2dmvA4 SER 5 HA -0.00 0.20 0.91 -0.75 4.49 4.85 2dmvA4 SER 5 HB2 -0.00 -0.00 0.02 -0.04 3.95 3.93 2dmvA4 SER 5 HB3 0.00 0.03 -0.14 -0.04 3.93 3.78 2dmvA4 SER 6 H -0.01 0.13 0.21 -0.55 8.46 8.26 2dmvA4 SER 6 HA -0.01 0.12 0.72 -0.75 4.49 4.57 2dmvA4 SER 6 HB2 -0.02 -0.02 -0.03 -0.04 3.95 3.85 2dmvA4 SER 6 HB3 -0.03 0.02 -0.11 -0.04 3.93 3.77 2dmvA4 GLY 7 H -0.03 0.11 0.05 -0.55 8.43 8.02 2dmvA4 GLY 7 HA2 -0.05 0.12 0.56 -0.51 4.01 4.14 2dmvA4 GLY 7 HA3 -0.04 -0.02 0.40 -0.51 4.01 3.84 2dmvA4 LEU 8 H -0.06 0.18 0.17 -0.55 8.37 8.11 2dmvA4 LEU 8 HA -0.18 0.17 0.66 -0.75 4.35 4.24 2dmvA4 LEU 8 HB2 -0.13 -0.05 -0.08 -0.04 1.64 1.33 2dmvA4 LEU 8 HB3 -0.13 0.05 -0.00 -0.04 1.64 1.52 2dmvA4 LEU 8 HG -0.50 0.06 -0.45 -0.04 1.64 0.71 2dmvA4 LEU 8 HD13 -0.66 -0.03 -0.25 -0.04 0.93 -0.04 2dmvA4 LEU 8 HD23 -0.92 -0.01 0.05 -0.04 0.89 -0.04 2dmvA4 PRO 9 HA 0.03 0.10 0.43 -0.51 4.44 4.48 2dmvA4 PRO 9 HB2 0.14 0.10 -0.02 -0.04 2.28 2.45 2dmvA4 PRO 9 HB3 0.04 0.03 0.09 -0.04 2.02 2.13 2dmvA4 PRO 9 HG2 0.27 -0.04 -0.05 -0.04 2.03 2.18 2dmvA4 PRO 9 HG3 -0.03 0.08 0.04 -0.04 2.03 2.07 2dmvA4 PRO 9 HD2 -0.18 0.09 0.19 -0.04 3.68 3.73 2dmvA4 PRO 9 HD3 -0.13 0.16 0.14 -0.04 3.65 3.78 2dmvA4 PRO 10 HA 0.05 0.06 0.50 -0.51 4.44 4.54 2dmvA4 PRO 10 HB2 0.03 0.03 0.08 -0.04 2.28 2.38 2dmvA4 PRO 10 HB3 0.03 0.04 0.14 -0.04 2.02 2.18 2dmvA4 PRO 10 HG2 0.05 0.03 0.18 -0.04 2.03 2.25 2dmvA4 PRO 10 HG3 0.03 0.05 0.12 -0.04 2.03 2.18 2dmvA4 PRO 10 HD2 0.06 0.09 0.21 -0.04 3.68 4.00 2dmvA4 PRO 10 HD3 0.03 0.15 0.21 -0.04 3.65 4.00 2dmvA4 GLY 11 H 0.07 0.25 0.27 -0.55 8.43 8.46 2dmvA4 GLY 11 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.82 2dmvA4 GLY 11 HA3 -0.03 0.21 0.89 -0.51 4.01 4.57 2dmvA4 TRP 12 H 0.20 0.40 0.05 -0.55 7.97 8.07 2dmvA4 TRP 12 HA -0.01 0.09 0.91 -0.75 4.62 4.85 2dmvA4 TRP 12 HB2 -0.07 0.10 0.03 -0.04 3.23 3.24 2dmvA4 TRP 12 HB3 -0.11 0.08 -0.06 -0.04 3.23 3.11 2dmvA4 TRP 12 HD1 -0.01 0.02 -0.20 -0.04 7.22 6.98 2dmvA4 TRP 12 HE1 0.01 0.02 -0.07 -0.04 10.20 10.12 2dmvA4 TRP 12 HE3 0.09 -0.02 -0.23 -0.04 7.59 7.39 2dmvA4 TRP 12 HZ2 0.02 0.01 -0.06 -0.04 7.44 7.37 2dmvA4 TRP 12 HZ3 0.05 0.27 -0.46 -0.04 7.13 6.96 2dmvA4 TRP 12 HH2 0.01 0.01 -0.16 -0.04 7.19 7.01 2dmvA4 GLU 13 H 0.24 0.28 0.22 -0.55 8.60 8.80 2dmvA4 GLU 13 HA 0.11 0.21 0.92 -0.75 4.29 4.78 2dmvA4 GLU 13 HB2 0.01 0.08 0.11 -0.04 2.09 2.25 2dmvA4 GLU 13 HB3 0.05 -0.07 0.07 -0.04 1.99 1.99 2dmvA4 GLU 13 HG2 0.22 0.01 0.02 -0.04 2.34 2.54 2dmvA4 GLU 13 HG3 0.09 -0.03 0.09 -0.04 2.34 2.45 2dmvA4 GLN 14 H 0.06 0.20 0.16 -0.55 8.47 8.35 2dmvA4 GLN 14 HA 0.21 0.22 0.98 -0.75 4.36 5.01 2dmvA4 GLN 14 HB2 0.00 -0.00 -0.13 -0.04 2.15 1.97 2dmvA4 GLN 14 HB3 0.03 -0.02 0.12 -0.04 2.02 2.10 2dmvA4 GLN 14 HG2 0.09 0.04 -0.13 -0.04 2.40 2.36 2dmvA4 GLN 14 HG3 0.24 0.04 -0.05 -0.04 2.39 2.58 2dmvA4 GLN 14 HE21 0.08 0.01 -0.08 -0.04 6.97 6.93 2dmvA4 GLN 14 HE22 0.04 -0.01 -0.05 -0.04 7.69 7.64 2dmvA4 ARG 15 H -0.18 0.73 0.34 -0.55 8.46 8.80 2dmvA4 ARG 15 HA -0.14 0.14 0.80 -0.75 4.34 4.39 2dmvA4 ARG 15 HB2 -0.61 0.04 -0.07 -0.04 1.90 1.22 2dmvA4 ARG 15 HB3 -0.19 -0.02 0.11 -0.04 1.80 1.66 2dmvA4 ARG 15 HG2 -0.03 0.14 -0.11 -0.04 1.67 1.63 2dmvA4 ARG 15 HG3 -0.02 -0.14 -0.46 -0.04 1.67 1.01 2dmvA4 ARG 15 HD2 0.10 -0.01 -0.11 -0.04 3.22 3.17 2dmvA4 ARG 15 HD3 0.04 0.02 -0.03 -0.04 3.22 3.20 2dmvA4 VAL 16 H -0.17 0.22 0.19 -0.55 8.24 7.93 2dmvA4 VAL 16 HA -0.13 0.19 0.86 -0.75 4.13 4.30 2dmvA4 VAL 16 HB 0.01 0.03 -0.02 -0.04 2.12 2.10 2dmvA4 VAL 16 HG13 0.10 0.07 -0.21 -0.04 0.97 0.89 2dmvA4 VAL 16 HG23 -0.02 0.04 -0.25 -0.04 0.95 0.67 2dmvA4 ASP 17 H 0.38 0.20 0.08 -0.55 8.40 8.51 2dmvA4 ASP 17 HA 0.23 0.25 0.70 -0.75 4.63 5.06 2dmvA4 ASP 17 HB2 0.08 -0.06 0.21 -0.04 2.71 2.89 2dmvA4 ASP 17 HB3 0.47 0.15 0.07 -0.04 2.70 3.35 2dmvA4 GLN 18 H -0.09 0.20 0.15 -0.55 8.47 8.18 2dmvA4 GLN 18 HA 0.01 0.20 0.52 -0.75 4.36 4.34 2dmvA4 GLN 18 HB2 -0.01 0.05 0.15 -0.04 2.15 2.31 2dmvA4 GLN 18 HB3 -0.03 0.02 0.10 -0.04 2.02 2.07 2dmvA4 GLN 18 HG2 -0.29 -0.06 0.07 -0.04 2.40 2.08 2dmvA4 GLN 18 HG3 -0.28 0.04 -0.23 -0.04 2.39 1.88 2dmvA4 GLN 18 HE21 0.04 0.02 0.00 -0.04 6.97 6.99 2dmvA4 GLN 18 HE22 0.03 0.01 0.00 -0.04 7.69 7.69 2dmvA4 HIS 19 H -0.02 -0.12 -0.45 -0.55 8.41 7.27 2dmvA4 HIS 19 HA 0.01 0.25 0.76 -0.75 4.63 4.90 2dmvA4 HIS 19 HB2 -0.02 -0.10 0.03 -0.04 3.26 3.13 2dmvA4 HIS 19 HB3 -0.06 0.08 0.03 -0.04 3.20 3.20 2dmvA4 HIS 19 HD2 0.01 0.12 -0.17 -0.04 6.97 6.89 2dmvA4 HIS 19 HE1 0.05 0.03 -0.01 -0.04 7.75 7.77 2dmvA4 GLY 20 H 0.14 -0.02 -0.17 -0.55 8.43 7.83 2dmvA4 GLY 20 HA2 0.08 0.07 0.21 -0.51 4.01 3.86 2dmvA4 GLY 20 HA3 0.06 0.25 0.79 -0.51 4.01 4.60 2dmvA4 ARG 21 H 0.18 -0.13 -0.01 -0.55 8.46 7.95 2dmvA4 ARG 21 HA 0.07 0.22 0.87 -0.75 4.34 4.75 2dmvA4 ARG 21 HB2 -0.26 -0.13 0.13 -0.04 1.90 1.60 2dmvA4 ARG 21 HB3 -0.16 0.12 0.02 -0.04 1.80 1.74 2dmvA4 ARG 21 HG2 -0.16 0.10 -0.10 -0.04 1.67 1.47 2dmvA4 ARG 21 HG3 -0.20 -0.06 -0.17 -0.04 1.67 1.20 2dmvA4 ARG 21 HD2 -1.06 -0.05 -0.02 -0.04 3.22 2.05 2dmvA4 ARG 21 HD3 -0.62 0.04 -0.01 -0.04 3.22 2.59 2dmvA4 VAL 22 H 0.13 0.20 0.16 -0.55 8.24 8.18 2dmvA4 VAL 22 HA 0.05 0.04 0.54 -0.75 4.13 4.01 2dmvA4 VAL 22 HB 0.05 0.02 0.16 -0.04 2.12 2.30 2dmvA4 VAL 22 HG13 0.03 0.02 -0.05 -0.04 0.97 0.93 2dmvA4 VAL 22 HG23 0.05 -0.02 0.02 -0.04 0.95 0.96 2dmvA4 TYR 23 H -0.30 0.75 0.47 -0.55 8.29 8.66 2dmvA4 TYR 23 HA -0.34 0.24 0.91 -0.75 4.56 4.62 2dmvA4 TYR 23 HB2 -0.55 -0.00 -0.28 -0.04 3.06 2.19 2dmvA4 TYR 23 HB3 -0.43 -0.00 -0.29 -0.04 2.98 2.22 2dmvA4 TYR 23 HD2 -0.04 0.16 -0.32 -0.04 7.15 6.91 2dmvA4 TYR 23 HE2 -0.03 -0.06 -0.37 -0.04 6.85 6.35 2dmvA4 TYR 24 H -0.23 0.65 0.31 -0.55 8.29 8.48 2dmvA4 TYR 24 HA 0.11 0.20 0.95 -0.75 4.56 5.06 2dmvA4 TYR 24 HB2 -0.18 -0.05 0.05 -0.04 3.06 2.84 2dmvA4 TYR 24 HB3 0.33 0.05 0.14 -0.04 2.98 3.45 2dmvA4 TYR 24 HD2 -0.28 -0.01 -0.14 -0.04 7.15 6.68 2dmvA4 TYR 24 HE2 -0.10 -0.07 -0.15 -0.04 6.85 6.48 2dmvA4 VAL 25 H 0.37 0.27 0.15 -0.55 8.24 8.49 2dmvA4 VAL 25 HA 0.15 0.39 1.08 -0.75 4.13 4.99 2dmvA4 VAL 25 HB -0.10 -0.07 0.05 -0.04 2.12 1.95 2dmvA4 VAL 25 HG13 -0.16 0.02 -0.17 -0.04 0.97 0.62 2dmvA4 VAL 25 HG23 0.23 0.03 -0.35 -0.04 0.95 0.82 2dmvA4 ASP 26 H -0.50 0.52 0.26 -0.55 8.40 8.13 2dmvA4 ASP 26 HA -0.98 0.27 0.90 -0.75 4.63 4.06 2dmvA4 ASP 26 HB2 -2.57 0.14 0.13 -0.04 2.71 0.37 2dmvA4 ASP 26 HB3 -0.70 -0.20 0.25 -0.04 2.70 2.01 2dmvA4 HIS 27 H -0.32 0.48 0.33 -0.55 8.41 8.36 2dmvA4 HIS 27 HA -0.13 0.12 0.47 -0.75 4.63 4.33 2dmvA4 HIS 27 HB2 -0.12 0.04 0.11 -0.04 3.26 3.25 2dmvA4 HIS 27 HB3 -0.08 0.02 0.12 -0.04 3.20 3.21 2dmvA4 HIS 27 HD2 -0.06 0.02 -0.05 -0.04 6.97 6.84 2dmvA4 HIS 27 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 2dmvA4 VAL 28 H -0.26 -0.06 -0.32 -0.55 8.24 7.05 2dmvA4 VAL 28 HA -0.07 0.25 0.83 -0.75 4.13 4.38 2dmvA4 VAL 28 HB -0.17 -0.07 0.09 -0.04 2.12 1.93 2dmvA4 VAL 28 HG13 -0.06 0.02 -0.06 -0.04 0.97 0.83 2dmvA4 VAL 28 HG23 -0.08 0.03 -0.03 -0.04 0.95 0.83 2dmvA4 GLU 29 H -0.28 -0.05 0.02 -0.55 8.60 7.74 2dmvA4 GLU 29 HA -0.08 0.18 0.55 -0.75 4.29 4.18 2dmvA4 GLU 29 HB2 -0.25 -0.10 0.07 -0.04 2.09 1.78 2dmvA4 GLU 29 HB3 -0.06 0.06 -0.01 -0.04 1.99 1.93 2dmvA4 GLU 29 HG2 -0.04 0.06 -0.02 -0.04 2.34 2.30 2dmvA4 GLU 29 HG3 -0.11 -0.06 -0.01 -0.04 2.34 2.11 2dmvA4 LYS 30 H -0.23 0.11 -0.20 -0.55 8.42 7.55 2dmvA4 LYS 30 HA -0.14 0.13 0.31 -0.75 4.32 3.87 2dmvA4 LYS 30 HB2 -0.06 0.18 0.20 -0.04 1.87 2.15 2dmvA4 LYS 30 HB3 -0.06 -0.07 0.10 -0.04 1.79 1.72 2dmvA4 LYS 30 HG2 -0.07 0.05 -0.81 -0.04 1.46 0.58 2dmvA4 LYS 30 HG3 -0.04 -0.03 -0.16 -0.04 1.46 1.19 2dmvA4 LYS 30 HD2 -0.08 0.02 -0.10 -0.04 1.69 1.49 2dmvA4 LYS 30 HD3 -0.04 0.17 -0.17 -0.04 1.68 1.59 2dmvA4 LYS 30 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.85 2dmvA4 LYS 30 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2dmvA4 ARG 31 H -0.21 0.04 0.12 -0.55 8.46 7.87 2dmvA4 ARG 31 HA -0.04 0.22 0.85 -0.75 4.34 4.61 2dmvA4 ARG 31 HB2 0.05 0.04 0.03 -0.04 1.90 1.97 2dmvA4 ARG 31 HB3 -0.00 0.11 -0.26 -0.04 1.80 1.60 2dmvA4 ARG 31 HG2 -0.06 -0.19 -0.01 -0.04 1.67 1.37 2dmvA4 ARG 31 HG3 0.37 0.04 -0.32 -0.04 1.67 1.72 2dmvA4 ARG 31 HD2 0.09 0.00 -0.10 -0.04 3.22 3.18 2dmvA4 ARG 31 HD3 0.45 -0.02 -0.09 -0.04 3.22 3.52 2dmvA4 THR 32 H -0.04 0.21 0.16 -0.55 8.28 8.06 2dmvA4 THR 32 HA 0.04 0.36 1.10 -0.75 4.39 5.14 2dmvA4 THR 32 HB -0.50 0.01 -0.09 -0.04 4.32 3.70 2dmvA4 THR 32 HG23 -0.17 0.01 -0.17 -0.04 1.22 0.85 2dmvA4 THR 33 H -0.00 0.58 0.27 -0.55 8.28 8.58 2dmvA4 THR 33 HA -0.26 0.09 0.83 -0.75 4.39 4.29 2dmvA4 THR 33 HB 0.01 0.03 -0.11 -0.04 4.32 4.20 2dmvA4 THR 33 HG23 -0.06 0.01 -0.04 -0.04 1.22 1.09 2dmvA4 TRP 34 H -0.10 0.13 0.19 -0.55 7.97 7.64 2dmvA4 TRP 34 HA -0.02 0.18 0.72 -0.75 4.62 4.74 2dmvA4 TRP 34 HB2 -0.05 -0.04 0.07 -0.04 3.23 3.17 2dmvA4 TRP 34 HB3 -0.02 0.08 0.09 -0.04 3.23 3.34 2dmvA4 TRP 34 HD1 -0.02 0.00 0.08 -0.04 7.22 7.24 2dmvA4 TRP 34 HE1 -0.02 0.01 -0.00 -0.04 10.20 10.14 2dmvA4 TRP 34 HE3 0.14 0.22 -0.34 -0.04 7.59 7.57 2dmvA4 TRP 34 HZ2 -0.02 0.00 -0.03 -0.04 7.44 7.35 2dmvA4 TRP 34 HZ3 0.23 -0.04 0.08 -0.04 7.13 7.37 2dmvA4 TRP 34 HH2 0.00 -0.09 -0.00 -0.04 7.19 7.06 2dmvA4 ASP 35 H -0.01 -0.05 -0.12 -0.55 8.40 7.68 2dmvA4 ASP 35 HA -0.15 0.24 0.89 -0.75 4.63 4.86 2dmvA4 ASP 35 HB2 0.01 -0.03 0.05 -0.04 2.71 2.70 2dmvA4 ASP 35 HB3 -0.02 -0.04 0.13 -0.04 2.70 2.73 2dmvA4 ARG 36 H -0.02 0.07 0.10 -0.55 8.46 8.06 2dmvA4 ARG 36 HA 0.08 0.09 0.37 -0.75 4.34 4.12 2dmvA4 ARG 36 HB2 -0.01 -0.06 0.07 -0.04 1.90 1.86 2dmvA4 ARG 36 HB3 -0.08 0.10 -0.01 -0.04 1.80 1.77 2dmvA4 ARG 36 HG2 0.05 0.04 0.06 -0.04 1.67 1.78 2dmvA4 ARG 36 HG3 0.12 -0.03 0.06 -0.04 1.67 1.78 2dmvA4 ARG 36 HD2 -0.07 0.01 0.02 -0.04 3.22 3.13 2dmvA4 ARG 36 HD3 -0.03 0.05 0.02 -0.04 3.22 3.22 2dmvA4 PRO 37 HA -0.15 0.04 0.41 -0.51 4.44 4.24 2dmvA4 PRO 37 HB2 0.01 0.03 -0.04 -0.04 2.28 2.24 2dmvA4 PRO 37 HB3 -0.38 -0.00 0.04 -0.04 2.02 1.64 2dmvA4 PRO 37 HG2 -0.22 0.04 0.12 -0.04 2.03 1.92 2dmvA4 PRO 37 HG3 -0.87 0.01 0.05 -0.04 2.03 1.18 2dmvA4 PRO 37 HD2 -0.30 0.08 0.19 -0.04 3.68 3.61 2dmvA4 PRO 37 HD3 -0.83 0.13 0.16 -0.04 3.65 3.08 2dmvA4 SER 38 H -0.01 0.18 0.18 -0.55 8.46 8.27 2dmvA4 SER 38 HA -0.00 0.16 0.93 -0.75 4.49 4.83 2dmvA4 SER 38 HB2 -0.01 0.03 -0.08 -0.04 3.95 3.85 2dmvA4 SER 38 HB3 0.01 -0.03 0.12 -0.04 3.93 3.99 2dmvA4 GLY 39 H 0.02 0.24 0.12 -0.55 8.43 8.26 2dmvA4 GLY 39 HA2 0.03 0.13 0.66 -0.51 4.01 4.32 2dmvA4 GLY 39 HA3 0.04 0.06 0.25 -0.51 4.01 3.85 2dmvA4 PRO 40 HA 0.02 -0.00 0.48 -0.51 4.44 4.42 2dmvA4 PRO 40 HB2 0.02 0.02 -0.04 -0.04 2.28 2.23 2dmvA4 PRO 40 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 2dmvA4 PRO 40 HG2 0.02 0.14 0.07 -0.04 2.03 2.22 2dmvA4 PRO 40 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 2dmvA4 PRO 40 HD2 0.03 0.11 0.20 -0.04 3.68 3.98 2dmvA4 PRO 40 HD3 0.03 0.12 0.17 -0.04 3.65 3.93 2dmvA4 SER 41 H 0.01 0.07 0.20 -0.55 8.46 8.20 2dmvA4 SER 41 HA 0.02 0.14 0.50 -0.75 4.49 4.40 2dmvA4 SER 41 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 2dmvA4 SER 41 HB3 0.01 -0.00 0.16 -0.04 3.93 4.06 2dmvA4 SER 42 H 0.01 -0.08 -0.09 -0.55 8.46 7.76 2dmvA4 SER 42 HA 0.01 0.12 0.49 -0.75 4.49 4.36 2dmvA4 SER 42 HB2 0.01 -0.03 0.12 -0.04 3.95 4.01 2dmvA4 SER 42 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 2dmvA4 GLY 43 H 0.01 0.12 0.03 -0.55 8.43 8.05 2dmvA4 GLY 43 HA2 0.01 0.07 0.14 -0.51 4.01 3.72 2dmvA4 GLY 43 HA3 0.01 0.19 0.25 -0.51 4.01 3.95