============================================================================= 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 -5.302 1.820 -99.200 -91.000 TRP6 12 1.020 3.725 -3.105 1.580 -99.200 -91.000 HIS 19 0.900 -1.262 15.490 0.172 -99.200 -91.000 TYR 23 0.840 -0.280 5.928 3.458 -99.200 -91.000 TYR 24 0.840 -2.069 -1.099 -0.742 -99.200 -91.000 HIS 27 0.900 2.387 -2.667 10.462 -99.200 -91.000 TRP 34 1.040 2.037 7.536 -2.731 -99.200 -91.000 TRP6 34 1.020 0.918 8.724 -1.027 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmvA13 GLY 1 HA2 -0.01 -0.04 0.20 -0.51 4.01 3.66 2dmvA13 GLY 1 HA3 0.00 -0.08 0.22 -0.51 4.01 3.65 2dmvA13 SER 2 H 0.01 0.13 0.15 -0.55 8.46 8.20 2dmvA13 SER 2 HA 0.00 0.21 0.88 -0.75 4.49 4.83 2dmvA13 SER 2 HB2 0.01 -0.00 -0.12 -0.04 3.95 3.80 2dmvA13 SER 2 HB3 0.02 0.02 -0.04 -0.04 3.93 3.88 2dmvA13 SER 3 H 0.01 0.17 0.09 -0.55 8.46 8.18 2dmvA13 SER 3 HA 0.00 0.14 0.72 -0.75 4.49 4.60 2dmvA13 SER 3 HB2 0.00 0.02 0.23 -0.04 3.95 4.16 2dmvA13 SER 3 HB3 0.00 -0.00 0.14 -0.04 3.93 4.02 2dmvA13 GLY 4 H 0.01 0.32 -0.21 -0.55 8.43 8.00 2dmvA13 GLY 4 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 2dmvA13 GLY 4 HA3 0.01 0.10 0.47 -0.51 4.01 4.08 2dmvA13 SER 5 H 0.01 0.24 0.17 -0.55 8.46 8.33 2dmvA13 SER 5 HA 0.01 0.11 0.58 -0.75 4.49 4.44 2dmvA13 SER 5 HB2 0.03 -0.03 -0.11 -0.04 3.95 3.79 2dmvA13 SER 5 HB3 0.03 0.01 -0.09 -0.04 3.93 3.84 2dmvA13 SER 6 H -0.00 0.13 0.09 -0.55 8.46 8.13 2dmvA13 SER 6 HA -0.00 0.20 0.91 -0.75 4.49 4.84 2dmvA13 SER 6 HB2 -0.01 0.02 0.01 -0.04 3.95 3.93 2dmvA13 SER 6 HB3 -0.01 0.03 0.01 -0.04 3.93 3.93 2dmvA13 GLY 7 H -0.03 0.11 0.09 -0.55 8.43 8.05 2dmvA13 GLY 7 HA2 -0.04 0.13 0.44 -0.51 4.01 4.04 2dmvA13 GLY 7 HA3 -0.04 0.02 0.36 -0.51 4.01 3.85 2dmvA13 LEU 8 H -0.06 0.24 0.17 -0.55 8.37 8.17 2dmvA13 LEU 8 HA -0.19 0.15 0.74 -0.75 4.35 4.29 2dmvA13 LEU 8 HB2 -0.11 -0.03 -0.07 -0.04 1.64 1.38 2dmvA13 LEU 8 HB3 -0.12 0.06 -0.01 -0.04 1.64 1.53 2dmvA13 LEU 8 HG -0.45 0.00 -0.48 -0.04 1.64 0.67 2dmvA13 LEU 8 HD13 -0.42 -0.02 -0.32 -0.04 0.93 0.13 2dmvA13 LEU 8 HD23 -1.13 -0.01 0.04 -0.04 0.89 -0.24 2dmvA13 PRO 9 HA 0.02 0.11 0.43 -0.51 4.44 4.49 2dmvA13 PRO 9 HB2 0.13 0.09 -0.02 -0.04 2.28 2.44 2dmvA13 PRO 9 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 2dmvA13 PRO 9 HG2 0.24 -0.05 -0.04 -0.04 2.03 2.14 2dmvA13 PRO 9 HG3 -0.07 0.07 0.04 -0.04 2.03 2.03 2dmvA13 PRO 9 HD2 -0.19 0.09 0.19 -0.04 3.68 3.73 2dmvA13 PRO 9 HD3 -0.15 0.16 0.16 -0.04 3.65 3.79 2dmvA13 PRO 10 HA 0.05 0.07 0.50 -0.51 4.44 4.55 2dmvA13 PRO 10 HB2 0.03 0.03 0.09 -0.04 2.28 2.39 2dmvA13 PRO 10 HB3 0.02 0.04 0.14 -0.04 2.02 2.18 2dmvA13 PRO 10 HG2 0.05 0.02 0.18 -0.04 2.03 2.24 2dmvA13 PRO 10 HG3 0.03 0.05 0.12 -0.04 2.03 2.19 2dmvA13 PRO 10 HD2 0.06 0.08 0.21 -0.04 3.68 3.99 2dmvA13 PRO 10 HD3 0.03 0.16 0.21 -0.04 3.65 4.00 2dmvA13 GLY 11 H 0.06 0.27 0.26 -0.55 8.43 8.48 2dmvA13 GLY 11 HA2 -0.00 -0.00 0.35 -0.51 4.01 3.84 2dmvA13 GLY 11 HA3 -0.03 0.20 0.89 -0.51 4.01 4.57 2dmvA13 TRP 12 H 0.21 0.42 -0.01 -0.55 7.97 8.04 2dmvA13 TRP 12 HA -0.02 0.07 0.89 -0.75 4.62 4.81 2dmvA13 TRP 12 HB2 -0.08 0.09 0.03 -0.04 3.23 3.23 2dmvA13 TRP 12 HB3 -0.11 0.08 -0.05 -0.04 3.23 3.11 2dmvA13 TRP 12 HD1 -0.01 0.03 -0.19 -0.04 7.22 7.01 2dmvA13 TRP 12 HE1 0.01 0.00 -0.07 -0.04 10.20 10.11 2dmvA13 TRP 12 HE3 0.07 0.00 -0.24 -0.04 7.59 7.38 2dmvA13 TRP 12 HZ2 0.02 -0.02 -0.04 -0.04 7.44 7.36 2dmvA13 TRP 12 HZ3 0.05 0.29 -0.46 -0.04 7.13 6.97 2dmvA13 TRP 12 HH2 0.00 0.00 -0.16 -0.04 7.19 7.00 2dmvA13 GLU 13 H 0.22 0.36 0.25 -0.55 8.60 8.89 2dmvA13 GLU 13 HA 0.11 0.21 0.92 -0.75 4.29 4.78 2dmvA13 GLU 13 HB2 0.02 0.07 0.11 -0.04 2.09 2.26 2dmvA13 GLU 13 HB3 0.05 -0.07 0.06 -0.04 1.99 1.99 2dmvA13 GLU 13 HG2 0.23 0.00 0.01 -0.04 2.34 2.55 2dmvA13 GLU 13 HG3 0.09 -0.02 0.10 -0.04 2.34 2.46 2dmvA13 GLN 14 H 0.06 0.21 0.16 -0.55 8.47 8.35 2dmvA13 GLN 14 HA 0.19 0.21 0.98 -0.75 4.36 4.98 2dmvA13 GLN 14 HB2 -0.01 -0.01 -0.14 -0.04 2.15 1.95 2dmvA13 GLN 14 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 2dmvA13 GLN 14 HG2 0.09 0.05 -0.12 -0.04 2.40 2.37 2dmvA13 GLN 14 HG3 0.22 0.03 -0.08 -0.04 2.39 2.52 2dmvA13 GLN 14 HE21 0.07 0.00 -0.12 -0.04 6.97 6.88 2dmvA13 GLN 14 HE22 0.04 0.00 -0.10 -0.04 7.69 7.60 2dmvA13 ARG 15 H -0.17 0.64 0.30 -0.55 8.46 8.67 2dmvA13 ARG 15 HA -0.14 0.14 0.76 -0.75 4.34 4.35 2dmvA13 ARG 15 HB2 -0.67 0.04 -0.07 -0.04 1.90 1.16 2dmvA13 ARG 15 HB3 -0.19 -0.02 0.11 -0.04 1.80 1.67 2dmvA13 ARG 15 HG2 -0.03 0.14 -0.12 -0.04 1.67 1.63 2dmvA13 ARG 15 HG3 -0.03 -0.15 -0.53 -0.04 1.67 0.92 2dmvA13 ARG 15 HD2 0.11 -0.00 -0.12 -0.04 3.22 3.16 2dmvA13 ARG 15 HD3 0.05 0.02 -0.04 -0.04 3.22 3.20 2dmvA13 VAL 16 H -0.16 0.22 0.18 -0.55 8.24 7.92 2dmvA13 VAL 16 HA -0.11 0.18 0.86 -0.75 4.13 4.30 2dmvA13 VAL 16 HB 0.02 0.03 -0.03 -0.04 2.12 2.09 2dmvA13 VAL 16 HG13 0.10 0.07 -0.20 -0.04 0.97 0.89 2dmvA13 VAL 16 HG23 -0.02 0.04 -0.34 -0.04 0.95 0.59 2dmvA13 ASP 17 H 0.37 0.21 0.06 -0.55 8.40 8.48 2dmvA13 ASP 17 HA 0.26 0.25 0.71 -0.75 4.63 5.10 2dmvA13 ASP 17 HB2 0.69 0.19 0.10 -0.04 2.71 3.65 2dmvA13 ASP 17 HB3 0.25 -0.26 0.12 -0.04 2.70 2.77 2dmvA13 GLN 18 H -0.05 0.20 0.15 -0.55 8.47 8.23 2dmvA13 GLN 18 HA 0.04 0.19 0.48 -0.75 4.36 4.32 2dmvA13 GLN 18 HB2 0.03 0.06 0.14 -0.04 2.15 2.33 2dmvA13 GLN 18 HB3 0.00 0.03 0.11 -0.04 2.02 2.11 2dmvA13 GLN 18 HG2 -0.16 -0.02 0.07 -0.04 2.40 2.25 2dmvA13 GLN 18 HG3 -0.33 0.00 -0.16 -0.04 2.39 1.86 2dmvA13 GLN 18 HE21 0.18 0.02 -0.10 -0.04 6.97 7.02 2dmvA13 GLN 18 HE22 0.10 0.01 -0.02 -0.04 7.69 7.75 2dmvA13 HIS 19 H 0.01 -0.11 -0.44 -0.55 8.41 7.32 2dmvA13 HIS 19 HA 0.01 0.24 0.73 -0.75 4.63 4.86 2dmvA13 HIS 19 HB2 -0.03 -0.10 0.02 -0.04 3.26 3.11 2dmvA13 HIS 19 HB3 -0.07 0.08 0.03 -0.04 3.20 3.20 2dmvA13 HIS 19 HD2 -0.11 0.02 -0.01 -0.04 6.97 6.83 2dmvA13 HIS 19 HE1 0.02 0.03 -0.04 -0.04 7.75 7.71 2dmvA13 GLY 20 H 0.14 0.00 -0.21 -0.55 8.43 7.82 2dmvA13 GLY 20 HA2 0.08 0.07 0.21 -0.51 4.01 3.86 2dmvA13 GLY 20 HA3 0.06 0.25 0.79 -0.51 4.01 4.60 2dmvA13 ARG 21 H 0.18 -0.12 -0.03 -0.55 8.46 7.93 2dmvA13 ARG 21 HA 0.08 0.22 0.83 -0.75 4.34 4.72 2dmvA13 ARG 21 HB2 -0.27 -0.14 0.12 -0.04 1.90 1.57 2dmvA13 ARG 21 HB3 -0.10 0.12 -0.00 -0.04 1.80 1.78 2dmvA13 ARG 21 HG2 -0.14 0.11 -0.11 -0.04 1.67 1.49 2dmvA13 ARG 21 HG3 -0.20 -0.05 -0.16 -0.04 1.67 1.22 2dmvA13 ARG 21 HD2 -0.95 -0.05 -0.03 -0.04 3.22 2.15 2dmvA13 ARG 21 HD3 -0.59 0.04 -0.02 -0.04 3.22 2.61 2dmvA13 VAL 22 H 0.13 0.20 0.16 -0.55 8.24 8.18 2dmvA13 VAL 22 HA 0.05 0.05 0.55 -0.75 4.13 4.02 2dmvA13 VAL 22 HB 0.04 0.01 0.14 -0.04 2.12 2.27 2dmvA13 VAL 22 HG13 0.01 0.03 -0.10 -0.04 0.97 0.88 2dmvA13 VAL 22 HG23 0.05 -0.01 -0.00 -0.04 0.95 0.94 2dmvA13 TYR 23 H -0.30 0.69 0.42 -0.55 8.29 8.54 2dmvA13 TYR 23 HA -0.32 0.26 0.95 -0.75 4.56 4.69 2dmvA13 TYR 23 HB2 -0.58 -0.02 -0.28 -0.04 3.06 2.14 2dmvA13 TYR 23 HB3 -0.53 -0.01 -0.31 -0.04 2.98 2.09 2dmvA13 TYR 23 HD2 -0.06 0.15 -0.32 -0.04 7.15 6.89 2dmvA13 TYR 23 HE2 -0.03 -0.05 -0.42 -0.04 6.85 6.31 2dmvA13 TYR 24 H -0.21 0.63 0.32 -0.55 8.29 8.48 2dmvA13 TYR 24 HA 0.09 0.22 0.93 -0.75 4.56 5.05 2dmvA13 TYR 24 HB2 -0.22 -0.06 0.09 -0.04 3.06 2.83 2dmvA13 TYR 24 HB3 0.29 0.01 0.13 -0.04 2.98 3.38 2dmvA13 TYR 24 HD2 -0.27 -0.03 -0.08 -0.04 7.15 6.73 2dmvA13 TYR 24 HE2 -0.10 -0.07 -0.15 -0.04 6.85 6.49 2dmvA13 VAL 25 H 0.38 0.35 0.19 -0.55 8.24 8.61 2dmvA13 VAL 25 HA 0.16 0.40 1.09 -0.75 4.13 5.03 2dmvA13 VAL 25 HB -0.09 -0.07 0.05 -0.04 2.12 1.96 2dmvA13 VAL 25 HG13 -0.18 0.02 -0.16 -0.04 0.97 0.62 2dmvA13 VAL 25 HG23 0.23 0.04 -0.34 -0.04 0.95 0.84 2dmvA13 ASP 26 H -0.58 0.49 0.27 -0.55 8.40 8.04 2dmvA13 ASP 26 HA -0.97 0.28 0.94 -0.75 4.63 4.13 2dmvA13 ASP 26 HB2 -2.80 0.12 0.13 -0.04 2.71 0.11 2dmvA13 ASP 26 HB3 -0.78 -0.22 0.24 -0.04 2.70 1.90 2dmvA13 HIS 27 H -0.31 0.54 0.35 -0.55 8.41 8.44 2dmvA13 HIS 27 HA -0.14 0.13 0.52 -0.75 4.63 4.39 2dmvA13 HIS 27 HB2 -0.12 0.04 0.12 -0.04 3.26 3.26 2dmvA13 HIS 27 HB3 -0.09 0.02 0.14 -0.04 3.20 3.23 2dmvA13 HIS 27 HD2 -0.06 0.03 -0.05 -0.04 6.97 6.85 2dmvA13 HIS 27 HE1 -0.02 -0.00 -0.04 -0.04 7.75 7.64 2dmvA13 VAL 28 H -0.27 -0.07 -0.28 -0.55 8.24 7.07 2dmvA13 VAL 28 HA -0.07 0.25 0.83 -0.75 4.13 4.39 2dmvA13 VAL 28 HB -0.17 -0.06 0.06 -0.04 2.12 1.91 2dmvA13 VAL 28 HG13 -0.06 0.02 -0.03 -0.04 0.97 0.86 2dmvA13 VAL 28 HG23 -0.09 0.02 -0.04 -0.04 0.95 0.81 2dmvA13 GLU 29 H -0.30 -0.09 -0.01 -0.55 8.60 7.65 2dmvA13 GLU 29 HA -0.09 0.22 0.68 -0.75 4.29 4.35 2dmvA13 GLU 29 HB2 -0.26 -0.10 0.08 -0.04 2.09 1.77 2dmvA13 GLU 29 HB3 -0.08 0.05 -0.04 -0.04 1.99 1.88 2dmvA13 GLU 29 HG2 -0.08 -0.03 -0.10 -0.04 2.34 2.09 2dmvA13 GLU 29 HG3 -0.01 -0.01 -0.02 -0.04 2.34 2.27 2dmvA13 LYS 30 H -0.24 0.11 -0.11 -0.55 8.42 7.63 2dmvA13 LYS 30 HA -0.15 0.13 0.34 -0.75 4.32 3.88 2dmvA13 LYS 30 HB2 -0.07 0.00 -0.41 -0.04 1.87 1.35 2dmvA13 LYS 30 HB3 -0.06 0.11 0.27 -0.04 1.79 2.06 2dmvA13 LYS 30 HG2 -0.04 -0.02 0.00 -0.04 1.46 1.36 2dmvA13 LYS 30 HG3 -0.06 -0.04 0.03 -0.04 1.46 1.35 2dmvA13 LYS 30 HD2 -0.08 0.01 -0.01 -0.04 1.69 1.57 2dmvA13 LYS 30 HD3 -0.04 0.05 -0.06 -0.04 1.68 1.58 2dmvA13 LYS 30 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.86 2dmvA13 LYS 30 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2dmvA13 ARG 31 H -0.23 0.05 0.14 -0.55 8.46 7.88 2dmvA13 ARG 31 HA -0.05 0.23 0.84 -0.75 4.34 4.61 2dmvA13 ARG 31 HB2 0.04 0.03 0.04 -0.04 1.90 1.97 2dmvA13 ARG 31 HB3 -0.01 0.11 -0.26 -0.04 1.80 1.59 2dmvA13 ARG 31 HG2 -0.10 -0.18 -0.01 -0.04 1.67 1.34 2dmvA13 ARG 31 HG3 0.36 0.04 -0.31 -0.04 1.67 1.73 2dmvA13 ARG 31 HD2 0.07 0.06 -0.10 -0.04 3.22 3.22 2dmvA13 ARG 31 HD3 0.33 -0.06 -0.06 -0.04 3.22 3.39 2dmvA13 THR 32 H -0.04 0.22 0.16 -0.55 8.28 8.07 2dmvA13 THR 32 HA 0.07 0.40 1.10 -0.75 4.39 5.21 2dmvA13 THR 32 HB -0.50 0.01 -0.10 -0.04 4.32 3.70 2dmvA13 THR 32 HG23 -0.14 0.02 -0.17 -0.04 1.22 0.90 2dmvA13 THR 33 H 0.01 0.59 0.27 -0.55 8.28 8.60 2dmvA13 THR 33 HA -0.29 0.10 0.80 -0.75 4.39 4.25 2dmvA13 THR 33 HB 0.01 0.02 -0.16 -0.04 4.32 4.15 2dmvA13 THR 33 HG23 -0.09 0.03 -0.07 -0.04 1.22 1.05 2dmvA13 TRP 34 H -0.11 0.12 0.17 -0.55 7.97 7.61 2dmvA13 TRP 34 HA -0.03 0.22 0.74 -0.75 4.62 4.80 2dmvA13 TRP 34 HB2 -0.04 -0.04 0.05 -0.04 3.23 3.15 2dmvA13 TRP 34 HB3 -0.02 0.08 0.07 -0.04 3.23 3.32 2dmvA13 TRP 34 HD1 -0.02 -0.01 0.07 -0.04 7.22 7.22 2dmvA13 TRP 34 HE1 -0.02 0.01 -0.01 -0.04 10.20 10.14 2dmvA13 TRP 34 HE3 0.13 0.20 -0.37 -0.04 7.59 7.51 2dmvA13 TRP 34 HZ2 -0.05 0.00 -0.03 -0.04 7.44 7.32 2dmvA13 TRP 34 HZ3 0.20 -0.02 0.07 -0.04 7.13 7.34 2dmvA13 TRP 34 HH2 -0.07 -0.09 -0.01 -0.04 7.19 6.98 2dmvA13 ASP 35 H 0.01 -0.09 -0.12 -0.55 8.40 7.66 2dmvA13 ASP 35 HA -0.10 0.24 0.80 -0.75 4.63 4.81 2dmvA13 ASP 35 HB2 -0.02 -0.04 0.11 -0.04 2.71 2.72 2dmvA13 ASP 35 HB3 0.02 0.03 0.01 -0.04 2.70 2.71 2dmvA13 ARG 36 H -0.04 0.08 0.06 -0.55 8.46 8.01 2dmvA13 ARG 36 HA 0.10 0.12 0.50 -0.75 4.34 4.30 2dmvA13 ARG 36 HB2 -0.03 0.06 -0.04 -0.04 1.90 1.85 2dmvA13 ARG 36 HB3 -0.04 0.05 0.10 -0.04 1.80 1.87 2dmvA13 ARG 36 HG2 0.22 0.03 -0.02 -0.04 1.67 1.86 2dmvA13 ARG 36 HG3 0.03 -0.07 0.06 -0.04 1.67 1.65 2dmvA13 ARG 36 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 2dmvA13 ARG 36 HD3 0.05 -0.00 0.02 -0.04 3.22 3.24 2dmvA13 PRO 37 HA -0.18 0.00 0.40 -0.51 4.44 4.15 2dmvA13 PRO 37 HB2 -0.09 0.03 -0.04 -0.04 2.28 2.14 2dmvA13 PRO 37 HB3 -0.78 -0.01 0.06 -0.04 2.02 1.25 2dmvA13 PRO 37 HG2 -0.35 0.06 0.03 -0.04 2.03 1.73 2dmvA13 PRO 37 HG3 -1.43 0.01 0.04 -0.04 2.03 0.61 2dmvA13 PRO 37 HD2 -0.29 0.10 0.21 -0.04 3.68 3.66 2dmvA13 PRO 37 HD3 -0.65 0.15 0.18 -0.04 3.65 3.29 2dmvA13 SER 38 H 0.02 0.07 0.13 -0.55 8.46 8.14 2dmvA13 SER 38 HA 0.02 -0.03 0.31 -0.75 4.49 4.04 2dmvA13 SER 38 HB2 -0.01 0.23 0.01 -0.04 3.95 4.15 2dmvA13 SER 38 HB3 0.02 -0.03 0.14 -0.04 3.93 4.02 2dmvA13 GLY 39 H -0.01 -0.03 -0.22 -0.55 8.43 7.61 2dmvA13 GLY 39 HA2 -0.01 0.00 0.22 -0.51 4.01 3.72 2dmvA13 GLY 39 HA3 -0.00 0.03 0.25 -0.51 4.01 3.78 2dmvA13 PRO 40 HA -0.01 0.04 0.40 -0.51 4.44 4.37 2dmvA13 PRO 40 HB2 -0.00 0.04 0.07 -0.04 2.28 2.34 2dmvA13 PRO 40 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 2dmvA13 PRO 40 HG2 0.00 0.02 0.13 -0.04 2.03 2.14 2dmvA13 PRO 40 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 2dmvA13 PRO 40 HD2 0.00 0.09 0.16 -0.04 3.68 3.88 2dmvA13 PRO 40 HD3 -0.00 0.08 0.14 -0.04 3.65 3.83 2dmvA13 SER 41 H -0.01 0.26 0.22 -0.55 8.46 8.38 2dmvA13 SER 41 HA -0.00 -0.01 0.44 -0.75 4.49 4.16 2dmvA13 SER 41 HB2 -0.01 -0.09 -0.04 -0.04 3.95 3.77 2dmvA13 SER 41 HB3 -0.01 0.12 0.08 -0.04 3.93 4.08 2dmvA13 SER 42 H -0.00 0.11 0.23 -0.55 8.46 8.25 2dmvA13 SER 42 HA -0.00 0.17 0.57 -0.75 4.49 4.47 2dmvA13 SER 42 HB2 0.00 0.08 0.09 -0.04 3.95 4.08 2dmvA13 SER 42 HB3 0.00 -0.08 0.14 -0.04 3.93 3.95 2dmvA13 GLY 43 H 0.00 0.02 -0.05 -0.55 8.43 7.86 2dmvA13 GLY 43 HA2 0.00 0.03 0.13 -0.51 4.01 3.66 2dmvA13 GLY 43 HA3 -0.00 0.22 0.38 -0.51 4.01 4.09