============================================================================= 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 2.981 -5.204 1.831 -99.200 -91.000 TRP6 12 1.020 3.769 -2.995 1.576 -99.200 -91.000 HIS 19 0.900 -1.206 15.513 -0.005 -99.200 -91.000 TYR 23 0.840 -0.292 5.988 3.474 -99.200 -91.000 TYR 24 0.840 -2.085 -1.036 -0.666 -99.200 -91.000 HIS 27 0.900 2.309 -2.812 10.305 -99.200 -91.000 TRP 34 1.040 2.050 7.630 -2.687 -99.200 -91.000 TRP6 34 1.020 0.912 8.809 -0.990 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmvA12 GLY 1 HA2 -0.00 -0.03 0.13 -0.51 4.01 3.60 2dmvA12 GLY 1 HA3 -0.00 -0.05 0.16 -0.51 4.01 3.61 2dmvA12 SER 2 H -0.00 0.20 0.09 -0.55 8.46 8.20 2dmvA12 SER 2 HA -0.00 0.10 0.45 -0.75 4.49 4.29 2dmvA12 SER 2 HB2 -0.00 -0.07 0.11 -0.04 3.95 3.95 2dmvA12 SER 2 HB3 -0.00 0.20 -0.10 -0.04 3.93 3.99 2dmvA12 SER 3 H -0.00 0.16 0.11 -0.55 8.46 8.18 2dmvA12 SER 3 HA -0.00 -0.01 0.44 -0.75 4.49 4.17 2dmvA12 SER 3 HB2 -0.00 0.03 0.11 -0.04 3.95 4.05 2dmvA12 SER 3 HB3 -0.00 0.03 0.07 -0.04 3.93 3.98 2dmvA12 GLY 4 H -0.00 0.08 0.14 -0.55 8.43 8.10 2dmvA12 GLY 4 HA2 -0.00 0.04 0.36 -0.51 4.01 3.89 2dmvA12 GLY 4 HA3 -0.00 0.18 0.59 -0.51 4.01 4.27 2dmvA12 SER 5 H -0.01 0.30 -0.02 -0.55 8.46 8.19 2dmvA12 SER 5 HA -0.02 0.25 0.81 -0.75 4.49 4.78 2dmvA12 SER 5 HB2 -0.02 0.02 0.15 -0.04 3.95 4.06 2dmvA12 SER 5 HB3 -0.01 0.02 -0.04 -0.04 3.93 3.86 2dmvA12 SER 6 H -0.01 0.13 -0.32 -0.55 8.46 7.71 2dmvA12 SER 6 HA -0.01 0.16 0.84 -0.75 4.49 4.72 2dmvA12 SER 6 HB2 -0.01 0.01 0.09 -0.04 3.95 4.00 2dmvA12 SER 6 HB3 -0.01 0.04 0.01 -0.04 3.93 3.93 2dmvA12 GLY 7 H -0.02 0.19 0.10 -0.55 8.43 8.15 2dmvA12 GLY 7 HA2 -0.05 0.00 0.33 -0.51 4.01 3.78 2dmvA12 GLY 7 HA3 -0.04 0.09 0.66 -0.51 4.01 4.21 2dmvA12 LEU 8 H -0.06 0.28 0.21 -0.55 8.37 8.25 2dmvA12 LEU 8 HA -0.17 0.13 0.64 -0.75 4.35 4.19 2dmvA12 LEU 8 HB2 -0.12 -0.04 -0.07 -0.04 1.64 1.37 2dmvA12 LEU 8 HB3 -0.11 0.05 -0.01 -0.04 1.64 1.53 2dmvA12 LEU 8 HG -0.46 0.01 -0.47 -0.04 1.64 0.67 2dmvA12 LEU 8 HD13 -0.54 -0.02 -0.29 -0.04 0.93 0.04 2dmvA12 LEU 8 HD23 -0.95 -0.01 0.04 -0.04 0.89 -0.07 2dmvA12 PRO 9 HA 0.03 0.13 0.43 -0.51 4.44 4.52 2dmvA12 PRO 9 HB2 0.15 0.09 -0.03 -0.04 2.28 2.44 2dmvA12 PRO 9 HB3 0.04 0.04 0.08 -0.04 2.02 2.14 2dmvA12 PRO 9 HG2 0.29 -0.04 -0.05 -0.04 2.03 2.18 2dmvA12 PRO 9 HG3 -0.04 0.04 0.02 -0.04 2.03 2.01 2dmvA12 PRO 9 HD2 -0.16 0.07 0.17 -0.04 3.68 3.73 2dmvA12 PRO 9 HD3 -0.12 0.15 0.12 -0.04 3.65 3.75 2dmvA12 PRO 10 HA 0.05 0.06 0.51 -0.51 4.44 4.55 2dmvA12 PRO 10 HB2 0.03 0.02 0.10 -0.04 2.28 2.39 2dmvA12 PRO 10 HB3 0.02 0.04 0.14 -0.04 2.02 2.19 2dmvA12 PRO 10 HG2 0.05 0.02 0.18 -0.04 2.03 2.24 2dmvA12 PRO 10 HG3 0.03 0.05 0.13 -0.04 2.03 2.20 2dmvA12 PRO 10 HD2 0.06 0.08 0.21 -0.04 3.68 4.00 2dmvA12 PRO 10 HD3 0.03 0.17 0.22 -0.04 3.65 4.03 2dmvA12 GLY 11 H 0.07 0.27 0.27 -0.55 8.43 8.49 2dmvA12 GLY 11 HA2 0.00 -0.01 0.35 -0.51 4.01 3.85 2dmvA12 GLY 11 HA3 -0.03 0.21 0.91 -0.51 4.01 4.58 2dmvA12 TRP 12 H 0.21 0.43 0.03 -0.55 7.97 8.09 2dmvA12 TRP 12 HA -0.02 0.08 0.91 -0.75 4.62 4.84 2dmvA12 TRP 12 HB2 -0.07 0.10 0.03 -0.04 3.23 3.24 2dmvA12 TRP 12 HB3 -0.11 0.08 -0.06 -0.04 3.23 3.10 2dmvA12 TRP 12 HD1 -0.01 0.03 -0.20 -0.04 7.22 7.00 2dmvA12 TRP 12 HE1 0.01 0.04 -0.08 -0.04 10.20 10.13 2dmvA12 TRP 12 HE3 0.08 -0.01 -0.24 -0.04 7.59 7.37 2dmvA12 TRP 12 HZ2 0.02 0.04 -0.07 -0.04 7.44 7.39 2dmvA12 TRP 12 HZ3 0.05 0.28 -0.43 -0.04 7.13 6.99 2dmvA12 TRP 12 HH2 0.00 0.00 -0.20 -0.04 7.19 6.96 2dmvA12 GLU 13 H 0.22 0.35 0.23 -0.55 8.60 8.85 2dmvA12 GLU 13 HA 0.12 0.21 0.92 -0.75 4.29 4.79 2dmvA12 GLU 13 HB2 0.05 0.09 0.10 -0.04 2.09 2.29 2dmvA12 GLU 13 HB3 0.05 -0.07 0.06 -0.04 1.99 1.99 2dmvA12 GLU 13 HG2 0.24 0.01 0.01 -0.04 2.34 2.56 2dmvA12 GLU 13 HG3 0.09 -0.03 0.10 -0.04 2.34 2.46 2dmvA12 GLN 14 H 0.06 0.20 0.17 -0.55 8.47 8.35 2dmvA12 GLN 14 HA 0.19 0.21 0.99 -0.75 4.36 5.00 2dmvA12 GLN 14 HB2 -0.02 -0.00 -0.12 -0.04 2.15 1.96 2dmvA12 GLN 14 HB3 0.02 -0.02 0.11 -0.04 2.02 2.09 2dmvA12 GLN 14 HG2 0.10 0.05 -0.10 -0.04 2.40 2.41 2dmvA12 GLN 14 HG3 0.22 0.04 -0.05 -0.04 2.39 2.55 2dmvA12 GLN 14 HE21 0.09 0.01 -0.07 -0.04 6.97 6.96 2dmvA12 GLN 14 HE22 0.05 -0.02 -0.04 -0.04 7.69 7.64 2dmvA12 ARG 15 H -0.17 0.66 0.32 -0.55 8.46 8.72 2dmvA12 ARG 15 HA -0.14 0.14 0.78 -0.75 4.34 4.37 2dmvA12 ARG 15 HB2 -0.69 0.05 -0.07 -0.04 1.90 1.15 2dmvA12 ARG 15 HB3 -0.19 -0.02 0.12 -0.04 1.80 1.66 2dmvA12 ARG 15 HG2 -0.03 0.15 -0.12 -0.04 1.67 1.62 2dmvA12 ARG 15 HG3 -0.04 -0.14 -0.50 -0.04 1.67 0.96 2dmvA12 ARG 15 HD2 0.10 -0.00 -0.11 -0.04 3.22 3.16 2dmvA12 ARG 15 HD3 0.04 0.01 -0.04 -0.04 3.22 3.19 2dmvA12 VAL 16 H -0.16 0.22 0.18 -0.55 8.24 7.94 2dmvA12 VAL 16 HA -0.08 0.18 0.87 -0.75 4.13 4.34 2dmvA12 VAL 16 HB 0.02 0.03 -0.02 -0.04 2.12 2.11 2dmvA12 VAL 16 HG13 0.11 0.05 -0.19 -0.04 0.97 0.90 2dmvA12 VAL 16 HG23 -0.01 0.05 -0.30 -0.04 0.95 0.64 2dmvA12 ASP 17 H 0.39 0.21 0.07 -0.55 8.40 8.52 2dmvA12 ASP 17 HA 0.26 0.25 0.71 -0.75 4.63 5.10 2dmvA12 ASP 17 HB2 0.68 0.19 0.11 -0.04 2.71 3.65 2dmvA12 ASP 17 HB3 0.27 -0.26 0.12 -0.04 2.70 2.79 2dmvA12 GLN 18 H -0.03 0.20 0.16 -0.55 8.47 8.25 2dmvA12 GLN 18 HA 0.05 0.19 0.49 -0.75 4.36 4.33 2dmvA12 GLN 18 HB2 0.03 0.06 0.14 -0.04 2.15 2.33 2dmvA12 GLN 18 HB3 -0.00 0.02 0.12 -0.04 2.02 2.11 2dmvA12 GLN 18 HG2 -0.29 -0.08 0.04 -0.04 2.40 2.03 2dmvA12 GLN 18 HG3 -0.05 0.05 -0.27 -0.04 2.39 2.08 2dmvA12 GLN 18 HE21 -0.10 -0.03 0.01 -0.04 6.97 6.81 2dmvA12 GLN 18 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 2dmvA12 HIS 19 H 0.03 -0.10 -0.43 -0.55 8.41 7.36 2dmvA12 HIS 19 HA 0.01 0.24 0.73 -0.75 4.63 4.86 2dmvA12 HIS 19 HB2 -0.03 -0.10 0.04 -0.04 3.26 3.13 2dmvA12 HIS 19 HB3 -0.07 0.07 0.03 -0.04 3.20 3.19 2dmvA12 HIS 19 HD2 0.01 0.12 -0.22 -0.04 6.97 6.84 2dmvA12 HIS 19 HE1 0.01 0.03 -0.01 -0.04 7.75 7.73 2dmvA12 GLY 20 H 0.15 0.02 -0.21 -0.55 8.43 7.84 2dmvA12 GLY 20 HA2 0.09 0.07 0.21 -0.51 4.01 3.87 2dmvA12 GLY 20 HA3 0.06 0.25 0.79 -0.51 4.01 4.60 2dmvA12 ARG 21 H 0.18 -0.11 -0.03 -0.55 8.46 7.94 2dmvA12 ARG 21 HA 0.08 0.20 0.83 -0.75 4.34 4.70 2dmvA12 ARG 21 HB2 -0.26 -0.13 0.13 -0.04 1.90 1.60 2dmvA12 ARG 21 HB3 -0.10 0.12 0.01 -0.04 1.80 1.79 2dmvA12 ARG 21 HG2 -0.14 0.10 -0.11 -0.04 1.67 1.48 2dmvA12 ARG 21 HG3 -0.21 -0.05 -0.14 -0.04 1.67 1.23 2dmvA12 ARG 21 HD2 -1.11 -0.04 -0.02 -0.04 3.22 2.01 2dmvA12 ARG 21 HD3 -0.45 0.04 -0.01 -0.04 3.22 2.76 2dmvA12 VAL 22 H 0.14 0.19 0.18 -0.55 8.24 8.20 2dmvA12 VAL 22 HA 0.07 0.04 0.56 -0.75 4.13 4.05 2dmvA12 VAL 22 HB 0.05 0.01 0.17 -0.04 2.12 2.30 2dmvA12 VAL 22 HG13 0.01 0.03 -0.07 -0.04 0.97 0.91 2dmvA12 VAL 22 HG23 0.05 -0.02 0.02 -0.04 0.95 0.97 2dmvA12 TYR 23 H -0.28 0.71 0.45 -0.55 8.29 8.62 2dmvA12 TYR 23 HA -0.31 0.27 0.94 -0.75 4.56 4.70 2dmvA12 TYR 23 HB2 -0.58 -0.02 -0.29 -0.04 3.06 2.12 2dmvA12 TYR 23 HB3 -0.52 -0.01 -0.31 -0.04 2.98 2.11 2dmvA12 TYR 23 HD2 -0.06 0.16 -0.31 -0.04 7.15 6.90 2dmvA12 TYR 23 HE2 -0.03 -0.04 -0.42 -0.04 6.85 6.31 2dmvA12 TYR 24 H -0.19 0.67 0.34 -0.55 8.29 8.56 2dmvA12 TYR 24 HA 0.09 0.21 0.95 -0.75 4.56 5.05 2dmvA12 TYR 24 HB2 -0.19 -0.04 0.10 -0.04 3.06 2.88 2dmvA12 TYR 24 HB3 0.31 0.02 0.14 -0.04 2.98 3.41 2dmvA12 TYR 24 HD2 -0.27 -0.03 -0.07 -0.04 7.15 6.74 2dmvA12 TYR 24 HE2 -0.10 -0.09 -0.11 -0.04 6.85 6.50 2dmvA12 VAL 25 H 0.37 0.33 0.18 -0.55 8.24 8.58 2dmvA12 VAL 25 HA 0.14 0.42 1.10 -0.75 4.13 5.04 2dmvA12 VAL 25 HB -0.10 -0.08 0.05 -0.04 2.12 1.96 2dmvA12 VAL 25 HG13 -0.17 0.01 -0.15 -0.04 0.97 0.63 2dmvA12 VAL 25 HG23 0.22 0.04 -0.33 -0.04 0.95 0.84 2dmvA12 ASP 26 H -0.61 0.63 0.31 -0.55 8.40 8.18 2dmvA12 ASP 26 HA -1.06 0.26 0.87 -0.75 4.63 3.95 2dmvA12 ASP 26 HB2 -2.53 0.15 0.14 -0.04 2.71 0.44 2dmvA12 ASP 26 HB3 -0.75 -0.26 0.19 -0.04 2.70 1.84 2dmvA12 HIS 27 H -0.32 0.68 0.43 -0.55 8.41 8.66 2dmvA12 HIS 27 HA -0.15 0.15 0.65 -0.75 4.63 4.54 2dmvA12 HIS 27 HB2 -0.12 0.03 0.14 -0.04 3.26 3.27 2dmvA12 HIS 27 HB3 -0.09 0.02 0.10 -0.04 3.20 3.18 2dmvA12 HIS 27 HD2 -0.06 0.02 -0.11 -0.04 6.97 6.77 2dmvA12 HIS 27 HE1 -0.02 -0.01 -0.04 -0.04 7.75 7.63 2dmvA12 VAL 28 H -0.24 0.06 0.05 -0.55 8.24 7.57 2dmvA12 VAL 28 HA -0.07 0.23 0.78 -0.75 4.13 4.32 2dmvA12 VAL 28 HB -0.07 0.05 0.07 -0.04 2.12 2.12 2dmvA12 VAL 28 HG13 -0.05 0.02 0.01 -0.04 0.97 0.90 2dmvA12 VAL 28 HG23 -0.18 -0.00 0.02 -0.04 0.95 0.76 2dmvA12 GLU 29 H -0.30 -0.17 -0.17 -0.55 8.60 7.42 2dmvA12 GLU 29 HA -0.10 0.27 0.83 -0.75 4.29 4.54 2dmvA12 GLU 29 HB2 -0.33 -0.11 0.02 -0.04 2.09 1.63 2dmvA12 GLU 29 HB3 -0.09 0.06 -0.03 -0.04 1.99 1.89 2dmvA12 GLU 29 HG2 -0.14 -0.09 -0.18 -0.04 2.34 1.89 2dmvA12 GLU 29 HG3 -0.02 0.03 -0.06 -0.04 2.34 2.26 2dmvA12 LYS 30 H -0.26 -0.02 -0.19 -0.55 8.42 7.39 2dmvA12 LYS 30 HA -0.17 0.18 0.38 -0.75 4.32 3.95 2dmvA12 LYS 30 HB2 -0.08 -0.01 -0.29 -0.04 1.87 1.45 2dmvA12 LYS 30 HB3 -0.07 0.18 0.21 -0.04 1.79 2.07 2dmvA12 LYS 30 HG2 -0.05 -0.02 0.03 -0.04 1.46 1.38 2dmvA12 LYS 30 HG3 -0.07 -0.03 0.06 -0.04 1.46 1.37 2dmvA12 LYS 30 HD2 -0.08 0.05 0.02 -0.04 1.69 1.65 2dmvA12 LYS 30 HD3 -0.04 0.00 -0.02 -0.04 1.68 1.58 2dmvA12 LYS 30 HE2 -0.05 -0.02 -0.05 -0.04 2.99 2.83 2dmvA12 LYS 30 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2dmvA12 ARG 31 H -0.28 0.04 0.15 -0.55 8.46 7.81 2dmvA12 ARG 31 HA -0.05 0.22 0.86 -0.75 4.34 4.62 2dmvA12 ARG 31 HB2 0.11 0.04 -0.06 -0.04 1.90 1.95 2dmvA12 ARG 31 HB3 0.00 0.14 -0.15 -0.04 1.80 1.75 2dmvA12 ARG 31 HG2 -0.16 -0.09 -0.22 -0.04 1.67 1.16 2dmvA12 ARG 31 HG3 -0.13 -0.11 -0.02 -0.04 1.67 1.37 2dmvA12 ARG 31 HD2 0.44 -0.03 -0.08 -0.04 3.22 3.51 2dmvA12 ARG 31 HD3 0.35 0.04 -0.12 -0.04 3.22 3.44 2dmvA12 THR 32 H -0.03 0.22 0.16 -0.55 8.28 8.08 2dmvA12 THR 32 HA 0.11 0.44 1.14 -0.75 4.39 5.33 2dmvA12 THR 32 HB -0.44 0.00 -0.09 -0.04 4.32 3.75 2dmvA12 THR 32 HG23 -0.10 0.01 -0.16 -0.04 1.22 0.94 2dmvA12 THR 33 H 0.04 0.59 0.28 -0.55 8.28 8.64 2dmvA12 THR 33 HA -0.26 0.10 0.80 -0.75 4.39 4.28 2dmvA12 THR 33 HB 0.01 0.05 -0.17 -0.04 4.32 4.17 2dmvA12 THR 33 HG23 -0.11 0.01 -0.07 -0.04 1.22 1.01 2dmvA12 TRP 34 H -0.10 0.13 0.17 -0.55 7.97 7.62 2dmvA12 TRP 34 HA -0.02 0.21 0.72 -0.75 4.62 4.78 2dmvA12 TRP 34 HB2 -0.04 -0.05 0.06 -0.04 3.23 3.16 2dmvA12 TRP 34 HB3 -0.02 0.07 0.08 -0.04 3.23 3.32 2dmvA12 TRP 34 HD1 -0.02 0.00 0.07 -0.04 7.22 7.23 2dmvA12 TRP 34 HE1 -0.03 0.02 -0.01 -0.04 10.20 10.14 2dmvA12 TRP 34 HE3 0.13 0.19 -0.36 -0.04 7.59 7.52 2dmvA12 TRP 34 HZ2 -0.05 0.01 -0.03 -0.04 7.44 7.32 2dmvA12 TRP 34 HZ3 0.20 -0.03 0.08 -0.04 7.13 7.34 2dmvA12 TRP 34 HH2 -0.07 -0.09 -0.00 -0.04 7.19 6.98 2dmvA12 ASP 35 H 0.01 -0.07 -0.14 -0.55 8.40 7.66 2dmvA12 ASP 35 HA -0.11 0.23 0.82 -0.75 4.63 4.82 2dmvA12 ASP 35 HB2 -0.03 -0.08 0.15 -0.04 2.71 2.72 2dmvA12 ASP 35 HB3 0.02 0.01 0.02 -0.04 2.70 2.70 2dmvA12 ARG 36 H -0.05 0.08 0.12 -0.55 8.46 8.07 2dmvA12 ARG 36 HA 0.09 0.20 0.55 -0.75 4.34 4.42 2dmvA12 ARG 36 HB2 -0.02 -0.08 0.07 -0.04 1.90 1.83 2dmvA12 ARG 36 HB3 -0.02 0.04 0.13 -0.04 1.80 1.91 2dmvA12 ARG 36 HG2 0.21 0.05 -0.01 -0.04 1.67 1.88 2dmvA12 ARG 36 HG3 0.03 -0.02 0.09 -0.04 1.67 1.73 2dmvA12 ARG 36 HD2 0.02 0.04 0.04 -0.04 3.22 3.28 2dmvA12 ARG 36 HD3 0.08 0.04 0.03 -0.04 3.22 3.33 2dmvA12 PRO 37 HA -0.18 0.10 0.32 -0.51 4.44 4.17 2dmvA12 PRO 37 HB2 -0.12 0.06 -0.05 -0.04 2.28 2.13 2dmvA12 PRO 37 HB3 -0.71 0.00 0.04 -0.04 2.02 1.31 2dmvA12 PRO 37 HG2 -0.34 0.04 0.02 -0.04 2.03 1.71 2dmvA12 PRO 37 HG3 -1.35 0.03 0.03 -0.04 2.03 0.70 2dmvA12 PRO 37 HD2 -0.27 0.09 0.22 -0.04 3.68 3.68 2dmvA12 PRO 37 HD3 -0.62 0.19 0.18 -0.04 3.65 3.36 2dmvA12 SER 38 H -0.11 0.00 -0.35 -0.55 8.46 7.46 2dmvA12 SER 38 HA -0.03 0.05 0.32 -0.75 4.49 4.09 2dmvA12 SER 38 HB2 -0.04 -0.02 0.05 -0.04 3.95 3.90 2dmvA12 SER 38 HB3 -0.04 -0.10 0.06 -0.04 3.93 3.82 2dmvA12 GLY 39 H -0.03 -0.01 -0.16 -0.55 8.43 7.68 2dmvA12 GLY 39 HA2 -0.01 -0.02 0.20 -0.51 4.01 3.67 2dmvA12 GLY 39 HA3 -0.00 0.26 0.74 -0.51 4.01 4.51 2dmvA12 PRO 40 HA 0.00 -0.01 0.42 -0.51 4.44 4.34 2dmvA12 PRO 40 HB2 0.00 -0.02 -0.19 -0.04 2.28 2.03 2dmvA12 PRO 40 HB3 0.00 0.02 0.03 -0.04 2.02 2.03 2dmvA12 PRO 40 HG2 0.01 0.06 0.04 -0.04 2.03 2.10 2dmvA12 PRO 40 HG3 0.01 0.03 0.03 -0.04 2.03 2.05 2dmvA12 PRO 40 HD2 0.01 0.20 0.20 -0.04 3.68 4.04 2dmvA12 PRO 40 HD3 0.00 0.08 0.13 -0.04 3.65 3.83 2dmvA12 SER 41 H 0.00 0.09 0.14 -0.55 8.46 8.14 2dmvA12 SER 41 HA 0.00 0.13 0.38 -0.75 4.49 4.25 2dmvA12 SER 41 HB2 -0.00 0.03 0.10 -0.04 3.95 4.05 2dmvA12 SER 41 HB3 0.00 -0.07 0.18 -0.04 3.93 4.00 2dmvA12 SER 42 H 0.00 0.13 -0.01 -0.55 8.46 8.03 2dmvA12 SER 42 HA 0.00 0.15 0.57 -0.75 4.49 4.46 2dmvA12 SER 42 HB2 0.00 0.14 -0.06 -0.04 3.95 4.00 2dmvA12 SER 42 HB3 0.00 -0.04 -0.04 -0.04 3.93 3.82 2dmvA12 GLY 43 H 0.00 0.21 -0.02 -0.55 8.43 8.08 2dmvA12 GLY 43 HA2 0.00 0.08 0.16 -0.51 4.01 3.75 2dmvA12 GLY 43 HA3 0.00 0.06 0.18 -0.51 4.01 3.74