============================================================================= 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 2.927 -5.232 1.836 -99.200 -91.000 TRP6 12 1.020 3.724 -3.025 1.597 -99.200 -91.000 HIS 19 0.900 -1.684 15.877 0.144 -99.200 -91.000 TYR 23 0.840 -0.040 5.970 3.492 -99.200 -91.000 TYR 24 0.840 -2.062 -1.049 -0.714 -99.200 -91.000 HIS 27 0.900 2.754 -2.242 10.738 -99.200 -91.000 TRP 34 1.040 2.086 7.593 -2.724 -99.200 -91.000 TRP6 34 1.020 0.993 8.807 -1.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmvA11 GLY 1 HA2 0.00 -0.03 0.16 -0.51 4.01 3.63 2dmvA11 GLY 1 HA3 0.00 -0.09 0.21 -0.51 4.01 3.62 2dmvA11 SER 2 H 0.00 0.17 0.08 -0.55 8.46 8.16 2dmvA11 SER 2 HA 0.00 0.16 0.83 -0.75 4.49 4.72 2dmvA11 SER 2 HB2 0.00 0.02 -0.08 -0.04 3.95 3.84 2dmvA11 SER 2 HB3 0.00 0.05 -0.14 -0.04 3.93 3.79 2dmvA11 SER 3 H -0.00 0.22 0.07 -0.55 8.46 8.20 2dmvA11 SER 3 HA -0.00 0.16 0.97 -0.75 4.49 4.87 2dmvA11 SER 3 HB2 -0.00 0.03 -0.09 -0.04 3.95 3.84 2dmvA11 SER 3 HB3 -0.00 0.00 0.04 -0.04 3.93 3.93 2dmvA11 GLY 4 H -0.00 0.13 0.13 -0.55 8.43 8.15 2dmvA11 GLY 4 HA2 -0.00 0.01 0.31 -0.51 4.01 3.82 2dmvA11 GLY 4 HA3 -0.00 0.13 0.65 -0.51 4.01 4.27 2dmvA11 SER 5 H -0.00 0.16 0.14 -0.55 8.46 8.22 2dmvA11 SER 5 HA -0.00 0.18 0.88 -0.75 4.49 4.79 2dmvA11 SER 5 HB2 -0.01 -0.01 0.11 -0.04 3.95 4.00 2dmvA11 SER 5 HB3 -0.01 0.02 -0.07 -0.04 3.93 3.84 2dmvA11 SER 6 H -0.01 0.20 0.02 -0.55 8.46 8.12 2dmvA11 SER 6 HA -0.01 0.16 0.80 -0.75 4.49 4.68 2dmvA11 SER 6 HB2 -0.00 0.02 -0.04 -0.04 3.95 3.89 2dmvA11 SER 6 HB3 -0.00 -0.02 0.15 -0.04 3.93 4.02 2dmvA11 GLY 7 H -0.03 0.22 -0.09 -0.55 8.43 7.97 2dmvA11 GLY 7 HA2 -0.05 0.20 0.81 -0.51 4.01 4.46 2dmvA11 GLY 7 HA3 -0.04 -0.05 0.30 -0.51 4.01 3.71 2dmvA11 LEU 8 H -0.06 0.21 0.15 -0.55 8.37 8.13 2dmvA11 LEU 8 HA -0.17 0.15 0.69 -0.75 4.35 4.26 2dmvA11 LEU 8 HB2 -0.14 -0.04 -0.09 -0.04 1.64 1.32 2dmvA11 LEU 8 HB3 -0.14 0.05 0.00 -0.04 1.64 1.52 2dmvA11 LEU 8 HG -0.48 0.06 -0.46 -0.04 1.64 0.73 2dmvA11 LEU 8 HD13 -0.72 -0.03 -0.24 -0.04 0.93 -0.10 2dmvA11 LEU 8 HD23 -0.86 -0.02 0.06 -0.04 0.89 0.02 2dmvA11 PRO 9 HA 0.03 0.10 0.44 -0.51 4.44 4.50 2dmvA11 PRO 9 HB2 0.15 0.10 0.01 -0.04 2.28 2.49 2dmvA11 PRO 9 HB3 0.04 0.03 0.11 -0.04 2.02 2.16 2dmvA11 PRO 9 HG2 0.28 -0.04 -0.03 -0.04 2.03 2.20 2dmvA11 PRO 9 HG3 -0.03 0.07 0.05 -0.04 2.03 2.08 2dmvA11 PRO 9 HD2 -0.18 0.09 0.20 -0.04 3.68 3.75 2dmvA11 PRO 9 HD3 -0.12 0.16 0.16 -0.04 3.65 3.81 2dmvA11 PRO 10 HA 0.05 0.06 0.51 -0.51 4.44 4.55 2dmvA11 PRO 10 HB2 0.03 0.03 0.06 -0.04 2.28 2.35 2dmvA11 PRO 10 HB3 0.03 0.04 0.14 -0.04 2.02 2.18 2dmvA11 PRO 10 HG2 0.05 0.03 0.18 -0.04 2.03 2.24 2dmvA11 PRO 10 HG3 0.03 0.05 0.12 -0.04 2.03 2.19 2dmvA11 PRO 10 HD2 0.06 0.09 0.23 -0.04 3.68 4.02 2dmvA11 PRO 10 HD3 0.03 0.15 0.22 -0.04 3.65 4.01 2dmvA11 GLY 11 H 0.05 0.24 0.23 -0.55 8.43 8.41 2dmvA11 GLY 11 HA2 -0.01 -0.00 0.36 -0.51 4.01 3.84 2dmvA11 GLY 11 HA3 -0.05 0.20 0.89 -0.51 4.01 4.54 2dmvA11 TRP 12 H 0.19 0.39 -0.11 -0.55 7.97 7.90 2dmvA11 TRP 12 HA -0.03 0.08 0.84 -0.75 4.62 4.76 2dmvA11 TRP 12 HB2 -0.08 0.11 0.02 -0.04 3.23 3.23 2dmvA11 TRP 12 HB3 -0.12 0.09 -0.05 -0.04 3.23 3.10 2dmvA11 TRP 12 HD1 -0.01 0.04 -0.17 -0.04 7.22 7.03 2dmvA11 TRP 12 HE1 0.01 0.02 -0.07 -0.04 10.20 10.12 2dmvA11 TRP 12 HE3 0.08 -0.04 -0.23 -0.04 7.59 7.36 2dmvA11 TRP 12 HZ2 0.02 -0.00 -0.07 -0.04 7.44 7.35 2dmvA11 TRP 12 HZ3 0.06 0.26 -0.45 -0.04 7.13 6.95 2dmvA11 TRP 12 HH2 0.01 0.01 -0.19 -0.04 7.19 6.97 2dmvA11 GLU 13 H 0.25 0.26 0.24 -0.55 8.60 8.79 2dmvA11 GLU 13 HA 0.09 0.23 0.89 -0.75 4.29 4.74 2dmvA11 GLU 13 HB2 0.00 0.12 0.12 -0.04 2.09 2.29 2dmvA11 GLU 13 HB3 0.04 -0.07 0.07 -0.04 1.99 1.99 2dmvA11 GLU 13 HG2 0.05 -0.01 0.05 -0.04 2.34 2.39 2dmvA11 GLU 13 HG3 0.08 0.06 0.11 -0.04 2.34 2.55 2dmvA11 GLN 14 H 0.05 0.20 0.11 -0.55 8.47 8.27 2dmvA11 GLN 14 HA 0.24 0.17 0.83 -0.75 4.36 4.85 2dmvA11 GLN 14 HB2 -0.01 0.04 -0.18 -0.04 2.15 1.96 2dmvA11 GLN 14 HB3 0.02 -0.03 0.12 -0.04 2.02 2.09 2dmvA11 GLN 14 HG2 0.08 0.06 -0.27 -0.04 2.40 2.23 2dmvA11 GLN 14 HG3 0.26 0.03 -0.08 -0.04 2.39 2.56 2dmvA11 GLN 14 HE21 0.07 0.02 -0.10 -0.04 6.97 6.92 2dmvA11 GLN 14 HE22 0.04 -0.01 -0.04 -0.04 7.69 7.64 2dmvA11 ARG 15 H -0.21 0.68 0.24 -0.55 8.46 8.62 2dmvA11 ARG 15 HA -0.15 0.21 0.93 -0.75 4.34 4.57 2dmvA11 ARG 15 HB2 -0.97 0.12 0.02 -0.04 1.90 1.02 2dmvA11 ARG 15 HB3 -0.46 -0.08 0.04 -0.04 1.80 1.26 2dmvA11 ARG 15 HG2 -0.07 0.09 -0.07 -0.04 1.67 1.58 2dmvA11 ARG 15 HG3 -0.08 -0.06 -0.18 -0.04 1.67 1.30 2dmvA11 ARG 15 HD2 0.04 -0.01 -0.06 -0.04 3.22 3.15 2dmvA11 ARG 15 HD3 0.08 -0.01 -0.07 -0.04 3.22 3.18 2dmvA11 VAL 16 H -0.14 0.20 0.07 -0.55 8.24 7.82 2dmvA11 VAL 16 HA 0.05 0.11 0.67 -0.75 4.13 4.22 2dmvA11 VAL 16 HB 0.03 -0.00 0.05 -0.04 2.12 2.15 2dmvA11 VAL 16 HG13 0.10 0.06 -0.30 -0.04 0.97 0.79 2dmvA11 VAL 16 HG23 0.01 0.04 -0.24 -0.04 0.95 0.72 2dmvA11 ASP 17 H 0.56 0.36 0.03 -0.55 8.40 8.80 2dmvA11 ASP 17 HA 0.31 0.12 0.36 -0.75 4.63 4.66 2dmvA11 ASP 17 HB2 0.73 0.18 0.15 -0.04 2.71 3.72 2dmvA11 ASP 17 HB3 0.43 -0.22 0.09 -0.04 2.70 2.95 2dmvA11 GLN 18 H 0.03 0.17 0.17 -0.55 8.47 8.29 2dmvA11 GLN 18 HA 0.01 0.20 0.48 -0.75 4.36 4.29 2dmvA11 GLN 18 HB2 -0.08 0.05 0.14 -0.04 2.15 2.23 2dmvA11 GLN 18 HB3 -0.05 0.01 0.13 -0.04 2.02 2.08 2dmvA11 GLN 18 HG2 -0.35 -0.11 0.05 -0.04 2.40 1.95 2dmvA11 GLN 18 HG3 -0.47 0.05 -0.23 -0.04 2.39 1.70 2dmvA11 GLN 18 HE21 -0.21 0.01 -0.04 -0.04 6.97 6.69 2dmvA11 GLN 18 HE22 -0.06 0.01 -0.01 -0.04 7.69 7.60 2dmvA11 HIS 19 H 0.06 -0.08 -0.46 -0.55 8.41 7.38 2dmvA11 HIS 19 HA 0.01 0.22 0.64 -0.75 4.63 4.75 2dmvA11 HIS 19 HB2 -0.01 -0.09 0.02 -0.04 3.26 3.14 2dmvA11 HIS 19 HB3 -0.06 0.07 0.03 -0.04 3.20 3.20 2dmvA11 HIS 19 HD2 0.06 -0.01 0.01 -0.04 6.97 6.99 2dmvA11 HIS 19 HE1 0.00 0.03 -0.03 -0.04 7.75 7.71 2dmvA11 GLY 20 H 0.15 0.15 -0.36 -0.55 8.43 7.82 2dmvA11 GLY 20 HA2 0.08 0.09 0.17 -0.51 4.01 3.84 2dmvA11 GLY 20 HA3 0.06 0.23 0.74 -0.51 4.01 4.53 2dmvA11 ARG 21 H 0.18 -0.09 -0.16 -0.55 8.46 7.84 2dmvA11 ARG 21 HA 0.08 0.18 0.72 -0.75 4.34 4.56 2dmvA11 ARG 21 HB2 -0.23 -0.14 0.12 -0.04 1.90 1.62 2dmvA11 ARG 21 HB3 -0.16 0.11 0.01 -0.04 1.80 1.72 2dmvA11 ARG 21 HG2 -0.16 0.09 -0.11 -0.04 1.67 1.45 2dmvA11 ARG 21 HG3 -0.24 -0.05 -0.12 -0.04 1.67 1.22 2dmvA11 ARG 21 HD2 -0.99 -0.04 -0.02 -0.04 3.22 2.13 2dmvA11 ARG 21 HD3 -0.68 0.04 -0.01 -0.04 3.22 2.53 2dmvA11 VAL 22 H 0.14 0.21 0.21 -0.55 8.24 8.25 2dmvA11 VAL 22 HA 0.10 0.08 0.62 -0.75 4.13 4.18 2dmvA11 VAL 22 HB 0.05 0.00 0.16 -0.04 2.12 2.29 2dmvA11 VAL 22 HG13 0.04 0.05 -0.08 -0.04 0.97 0.94 2dmvA11 VAL 22 HG23 0.06 -0.01 0.04 -0.04 0.95 1.00 2dmvA11 TYR 23 H -0.23 0.65 0.31 -0.55 8.29 8.47 2dmvA11 TYR 23 HA -0.30 0.26 0.92 -0.75 4.56 4.68 2dmvA11 TYR 23 HB2 -0.55 -0.01 -0.36 -0.04 3.06 2.09 2dmvA11 TYR 23 HB3 -0.44 0.01 -0.31 -0.04 2.98 2.20 2dmvA11 TYR 23 HD2 -0.05 0.18 -0.25 -0.04 7.15 6.99 2dmvA11 TYR 23 HE2 -0.02 -0.04 -0.18 -0.04 6.85 6.57 2dmvA11 TYR 24 H -0.27 0.58 0.26 -0.55 8.29 8.31 2dmvA11 TYR 24 HA 0.08 0.13 0.72 -0.75 4.56 4.73 2dmvA11 TYR 24 HB2 -0.16 -0.05 0.04 -0.04 3.06 2.85 2dmvA11 TYR 24 HB3 0.33 0.06 0.14 -0.04 2.98 3.47 2dmvA11 TYR 24 HD2 -0.27 -0.04 -0.11 -0.04 7.15 6.69 2dmvA11 TYR 24 HE2 -0.10 -0.07 -0.13 -0.04 6.85 6.52 2dmvA11 VAL 25 H 0.37 0.18 0.13 -0.55 8.24 8.37 2dmvA11 VAL 25 HA 0.15 0.38 1.05 -0.75 4.13 4.96 2dmvA11 VAL 25 HB -0.12 -0.07 0.05 -0.04 2.12 1.94 2dmvA11 VAL 25 HG13 -0.17 0.02 -0.19 -0.04 0.97 0.58 2dmvA11 VAL 25 HG23 0.20 0.04 -0.30 -0.04 0.95 0.84 2dmvA11 ASP 26 H -0.59 0.60 0.29 -0.55 8.40 8.15 2dmvA11 ASP 26 HA -0.99 0.32 0.91 -0.75 4.63 4.12 2dmvA11 ASP 26 HB2 -2.63 0.15 0.13 -0.04 2.71 0.32 2dmvA11 ASP 26 HB3 -0.75 -0.25 0.23 -0.04 2.70 1.89 2dmvA11 HIS 27 H -0.30 0.62 0.37 -0.55 8.41 8.55 2dmvA11 HIS 27 HA -0.14 0.14 0.57 -0.75 4.63 4.45 2dmvA11 HIS 27 HB2 -0.12 0.05 0.15 -0.04 3.26 3.30 2dmvA11 HIS 27 HB3 -0.09 0.02 0.13 -0.04 3.20 3.21 2dmvA11 HIS 27 HD2 -0.05 0.03 -0.03 -0.04 6.97 6.87 2dmvA11 HIS 27 HE1 -0.02 -0.00 -0.05 -0.04 7.75 7.63 2dmvA11 VAL 28 H -0.26 -0.05 -0.19 -0.55 8.24 7.19 2dmvA11 VAL 28 HA -0.07 0.25 0.83 -0.75 4.13 4.39 2dmvA11 VAL 28 HB -0.16 -0.04 0.05 -0.04 2.12 1.93 2dmvA11 VAL 28 HG13 -0.05 0.01 -0.01 -0.04 0.97 0.88 2dmvA11 VAL 28 HG23 -0.07 0.01 -0.01 -0.04 0.95 0.84 2dmvA11 GLU 29 H -0.29 -0.12 -0.05 -0.55 8.60 7.60 2dmvA11 GLU 29 HA -0.08 0.25 0.76 -0.75 4.29 4.47 2dmvA11 GLU 29 HB2 -0.23 -0.09 0.02 -0.04 2.09 1.75 2dmvA11 GLU 29 HB3 -0.06 0.06 -0.01 -0.04 1.99 1.94 2dmvA11 GLU 29 HG2 -0.11 -0.08 -0.12 -0.04 2.34 1.98 2dmvA11 GLU 29 HG3 0.00 0.01 -0.06 -0.04 2.34 2.26 2dmvA11 LYS 30 H -0.23 0.04 -0.13 -0.55 8.42 7.55 2dmvA11 LYS 30 HA -0.15 0.15 0.36 -0.75 4.32 3.93 2dmvA11 LYS 30 HB2 -0.06 -0.01 -0.34 -0.04 1.87 1.42 2dmvA11 LYS 30 HB3 -0.06 0.16 0.24 -0.04 1.79 2.09 2dmvA11 LYS 30 HG2 -0.04 -0.02 0.03 -0.04 1.46 1.40 2dmvA11 LYS 30 HG3 -0.06 -0.03 0.02 -0.04 1.46 1.35 2dmvA11 LYS 30 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.56 2dmvA11 LYS 30 HD3 -0.04 0.03 -0.01 -0.04 1.68 1.62 2dmvA11 LYS 30 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2dmvA11 LYS 30 HE3 -0.03 0.04 -0.09 -0.04 2.99 2.87 2dmvA11 ARG 31 H -0.25 0.05 0.14 -0.55 8.46 7.85 2dmvA11 ARG 31 HA -0.03 0.23 0.88 -0.75 4.34 4.66 2dmvA11 ARG 31 HB2 0.12 0.06 -0.05 -0.04 1.90 1.98 2dmvA11 ARG 31 HB3 0.02 0.14 -0.14 -0.04 1.80 1.78 2dmvA11 ARG 31 HG2 -0.13 -0.11 -0.19 -0.04 1.67 1.20 2dmvA11 ARG 31 HG3 -0.03 -0.09 -0.01 -0.04 1.67 1.49 2dmvA11 ARG 31 HD2 0.46 -0.05 -0.08 -0.04 3.22 3.51 2dmvA11 ARG 31 HD3 0.31 0.06 -0.10 -0.04 3.22 3.44 2dmvA11 THR 32 H -0.02 0.23 0.17 -0.55 8.28 8.11 2dmvA11 THR 32 HA 0.13 0.38 1.12 -0.75 4.39 5.26 2dmvA11 THR 32 HB -0.41 -0.00 -0.08 -0.04 4.32 3.78 2dmvA11 THR 32 HG23 -0.06 0.01 -0.12 -0.04 1.22 1.02 2dmvA11 THR 33 H 0.07 0.58 0.26 -0.55 8.28 8.64 2dmvA11 THR 33 HA -0.25 0.10 0.83 -0.75 4.39 4.32 2dmvA11 THR 33 HB 0.01 0.04 -0.08 -0.04 4.32 4.24 2dmvA11 THR 33 HG23 -0.08 -0.00 -0.06 -0.04 1.22 1.04 2dmvA11 TRP 34 H -0.12 0.14 0.18 -0.55 7.97 7.63 2dmvA11 TRP 34 HA -0.01 0.17 0.65 -0.75 4.62 4.68 2dmvA11 TRP 34 HB2 -0.05 -0.04 0.07 -0.04 3.23 3.17 2dmvA11 TRP 34 HB3 -0.03 0.07 0.09 -0.04 3.23 3.32 2dmvA11 TRP 34 HD1 -0.03 0.00 0.08 -0.04 7.22 7.23 2dmvA11 TRP 34 HE1 -0.04 0.02 0.01 -0.04 10.20 10.14 2dmvA11 TRP 34 HE3 0.13 0.20 -0.35 -0.04 7.59 7.53 2dmvA11 TRP 34 HZ2 -0.06 0.01 -0.02 -0.04 7.44 7.33 2dmvA11 TRP 34 HZ3 0.20 -0.04 0.09 -0.04 7.13 7.34 2dmvA11 TRP 34 HH2 0.01 -0.08 0.01 -0.04 7.19 7.08 2dmvA11 ASP 35 H -0.02 -0.04 -0.18 -0.55 8.40 7.62 2dmvA11 ASP 35 HA -0.18 0.25 0.89 -0.75 4.63 4.82 2dmvA11 ASP 35 HB2 0.02 -0.05 -0.05 -0.04 2.71 2.59 2dmvA11 ASP 35 HB3 -0.02 0.09 -0.00 -0.04 2.70 2.72 2dmvA11 ARG 36 H -0.03 0.08 0.09 -0.55 8.46 8.06 2dmvA11 ARG 36 HA 0.09 0.08 0.33 -0.75 4.34 4.09 2dmvA11 ARG 36 HB2 -0.01 -0.06 0.06 -0.04 1.90 1.85 2dmvA11 ARG 36 HB3 -0.08 0.11 -0.03 -0.04 1.80 1.76 2dmvA11 ARG 36 HG2 -0.03 0.04 0.07 -0.04 1.67 1.70 2dmvA11 ARG 36 HG3 0.20 -0.03 0.06 -0.04 1.67 1.86 2dmvA11 ARG 36 HD2 -0.01 0.04 0.02 -0.04 3.22 3.23 2dmvA11 ARG 36 HD3 0.01 -0.03 0.02 -0.04 3.22 3.17 2dmvA11 PRO 37 HA -0.18 0.02 0.44 -0.51 4.44 4.21 2dmvA11 PRO 37 HB2 -0.02 0.03 -0.03 -0.04 2.28 2.22 2dmvA11 PRO 37 HB3 -0.50 0.00 0.05 -0.04 2.02 1.53 2dmvA11 PRO 37 HG2 -0.23 0.06 0.12 -0.04 2.03 1.93 2dmvA11 PRO 37 HG3 -0.84 0.02 0.06 -0.04 2.03 1.23 2dmvA11 PRO 37 HD2 -0.29 0.10 0.19 -0.04 3.68 3.63 2dmvA11 PRO 37 HD3 -0.80 0.13 0.16 -0.04 3.65 3.10 2dmvA11 SER 38 H -0.02 0.16 0.21 -0.55 8.46 8.26 2dmvA11 SER 38 HA -0.01 0.11 0.48 -0.75 4.49 4.32 2dmvA11 SER 38 HB2 -0.00 0.03 0.06 -0.04 3.95 4.00 2dmvA11 SER 38 HB3 0.01 -0.01 0.09 -0.04 3.93 3.98 2dmvA11 GLY 39 H 0.05 0.07 0.03 -0.55 8.43 8.03 2dmvA11 GLY 39 HA2 0.07 0.03 0.17 -0.51 4.01 3.77 2dmvA11 GLY 39 HA3 0.04 0.22 0.68 -0.51 4.01 4.44 2dmvA11 PRO 40 HA 0.05 0.08 0.41 -0.51 4.44 4.46 2dmvA11 PRO 40 HB2 0.03 0.02 0.16 -0.04 2.28 2.45 2dmvA11 PRO 40 HB3 0.04 0.03 0.10 -0.04 2.02 2.14 2dmvA11 PRO 40 HG2 0.03 0.03 0.12 -0.04 2.03 2.17 2dmvA11 PRO 40 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 2dmvA11 PRO 40 HD2 0.04 0.15 0.16 -0.04 3.68 3.98 2dmvA11 PRO 40 HD3 0.05 0.11 0.14 -0.04 3.65 3.91 2dmvA11 SER 41 H 0.04 0.47 0.32 -0.55 8.46 8.75 2dmvA11 SER 41 HA 0.02 0.11 0.69 -0.75 4.49 4.56 2dmvA11 SER 41 HB2 0.03 -0.00 -0.13 -0.04 3.95 3.80 2dmvA11 SER 41 HB3 0.02 -0.07 0.01 -0.04 3.93 3.85 2dmvA11 SER 42 H 0.02 0.15 0.11 -0.55 8.46 8.19 2dmvA11 SER 42 HA 0.02 0.07 0.39 -0.75 4.49 4.22 2dmvA11 SER 42 HB2 0.01 0.00 0.11 -0.04 3.95 4.04 2dmvA11 SER 42 HB3 0.02 -0.03 0.14 -0.04 3.93 4.02 2dmvA11 GLY 43 H 0.02 0.00 -0.25 -0.55 8.43 7.65 2dmvA11 GLY 43 HA2 0.03 0.08 0.06 -0.51 4.01 3.67 2dmvA11 GLY 43 HA3 0.03 0.24 0.60 -0.51 4.01 4.37