============================================================================= 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 2.908 -5.195 1.843 -99.200 -91.000 TRP6 12 1.020 3.716 -2.989 1.624 -99.200 -91.000 HIS 19 0.900 -1.662 15.978 -0.413 -99.200 -91.000 TYR 23 0.840 -0.285 5.980 3.495 -99.200 -91.000 TYR 24 0.840 -1.998 -1.003 -0.695 -99.200 -91.000 HIS 27 0.900 2.323 -2.763 10.362 -99.200 -91.000 TRP 34 1.040 1.999 7.556 -2.715 -99.200 -91.000 TRP6 34 1.020 0.863 8.778 -1.048 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmvA1 GLY 1 HA2 0.00 -0.03 0.20 -0.51 4.01 3.67 2dmvA1 GLY 1 HA3 0.00 -0.05 0.14 -0.51 4.01 3.60 2dmvA1 SER 2 H 0.00 0.21 0.12 -0.55 8.46 8.24 2dmvA1 SER 2 HA 0.00 0.18 0.93 -0.75 4.49 4.85 2dmvA1 SER 2 HB2 0.00 -0.00 -0.06 -0.04 3.95 3.85 2dmvA1 SER 2 HB3 0.00 -0.01 -0.04 -0.04 3.93 3.83 2dmvA1 SER 3 H 0.00 0.14 0.12 -0.55 8.46 8.17 2dmvA1 SER 3 HA 0.00 0.10 0.62 -0.75 4.49 4.46 2dmvA1 SER 3 HB2 0.00 0.02 0.01 -0.04 3.95 3.94 2dmvA1 SER 3 HB3 0.00 0.02 0.08 -0.04 3.93 3.99 2dmvA1 GLY 4 H 0.00 0.19 0.17 -0.55 8.43 8.25 2dmvA1 GLY 4 HA2 -0.00 0.12 0.63 -0.51 4.01 4.25 2dmvA1 GLY 4 HA3 -0.00 0.02 0.24 -0.51 4.01 3.77 2dmvA1 SER 5 H -0.00 0.21 0.22 -0.55 8.46 8.35 2dmvA1 SER 5 HA -0.00 0.21 0.93 -0.75 4.49 4.86 2dmvA1 SER 5 HB2 -0.01 0.02 -0.01 -0.04 3.95 3.91 2dmvA1 SER 5 HB3 -0.01 0.00 0.03 -0.04 3.93 3.91 2dmvA1 SER 6 H -0.01 0.22 0.06 -0.55 8.46 8.19 2dmvA1 SER 6 HA -0.01 0.08 0.59 -0.75 4.49 4.40 2dmvA1 SER 6 HB2 -0.00 -0.04 -0.06 -0.04 3.95 3.81 2dmvA1 SER 6 HB3 0.00 0.02 -0.01 -0.04 3.93 3.89 2dmvA1 GLY 7 H -0.03 0.26 0.12 -0.55 8.43 8.24 2dmvA1 GLY 7 HA2 -0.05 0.05 0.29 -0.51 4.01 3.80 2dmvA1 GLY 7 HA3 -0.04 0.09 0.58 -0.51 4.01 4.13 2dmvA1 LEU 8 H -0.06 0.25 0.17 -0.55 8.37 8.18 2dmvA1 LEU 8 HA -0.18 0.14 0.72 -0.75 4.35 4.27 2dmvA1 LEU 8 HB2 -0.12 -0.03 -0.07 -0.04 1.64 1.37 2dmvA1 LEU 8 HB3 -0.12 0.06 0.01 -0.04 1.64 1.54 2dmvA1 LEU 8 HG -0.49 0.02 -0.44 -0.04 1.64 0.69 2dmvA1 LEU 8 HD13 -0.61 -0.02 -0.26 -0.04 0.93 0.00 2dmvA1 LEU 8 HD23 -0.95 -0.01 0.07 -0.04 0.89 -0.05 2dmvA1 PRO 9 HA 0.03 0.10 0.43 -0.51 4.44 4.49 2dmvA1 PRO 9 HB2 0.14 0.10 -0.02 -0.04 2.28 2.46 2dmvA1 PRO 9 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 2dmvA1 PRO 9 HG2 0.28 -0.03 -0.04 -0.04 2.03 2.20 2dmvA1 PRO 9 HG3 -0.03 0.04 0.04 -0.04 2.03 2.04 2dmvA1 PRO 9 HD2 -0.18 0.09 0.20 -0.04 3.68 3.75 2dmvA1 PRO 9 HD3 -0.13 0.15 0.16 -0.04 3.65 3.78 2dmvA1 PRO 10 HA 0.05 0.07 0.51 -0.51 4.44 4.55 2dmvA1 PRO 10 HB2 0.03 0.03 0.08 -0.04 2.28 2.38 2dmvA1 PRO 10 HB3 0.03 0.04 0.14 -0.04 2.02 2.18 2dmvA1 PRO 10 HG2 0.05 0.03 0.18 -0.04 2.03 2.24 2dmvA1 PRO 10 HG3 0.03 0.05 0.12 -0.04 2.03 2.19 2dmvA1 PRO 10 HD2 0.06 0.08 0.21 -0.04 3.68 3.99 2dmvA1 PRO 10 HD3 0.03 0.15 0.21 -0.04 3.65 4.00 2dmvA1 GLY 11 H 0.07 0.26 0.26 -0.55 8.43 8.47 2dmvA1 GLY 11 HA2 0.00 -0.00 0.35 -0.51 4.01 3.85 2dmvA1 GLY 11 HA3 -0.03 0.20 0.90 -0.51 4.01 4.58 2dmvA1 TRP 12 H 0.22 0.40 0.01 -0.55 7.97 8.06 2dmvA1 TRP 12 HA 0.00 0.08 0.89 -0.75 4.62 4.84 2dmvA1 TRP 12 HB2 -0.07 0.09 0.03 -0.04 3.23 3.25 2dmvA1 TRP 12 HB3 -0.10 0.08 -0.06 -0.04 3.23 3.12 2dmvA1 TRP 12 HD1 -0.01 0.02 -0.19 -0.04 7.22 7.00 2dmvA1 TRP 12 HE1 0.01 0.02 -0.06 -0.04 10.20 10.14 2dmvA1 TRP 12 HE3 0.09 -0.03 -0.23 -0.04 7.59 7.39 2dmvA1 TRP 12 HZ2 0.02 0.03 -0.05 -0.04 7.44 7.41 2dmvA1 TRP 12 HZ3 0.06 0.29 -0.46 -0.04 7.13 6.98 2dmvA1 TRP 12 HH2 0.01 0.03 -0.17 -0.04 7.19 7.02 2dmvA1 GLU 13 H 0.26 0.29 0.22 -0.55 8.60 8.82 2dmvA1 GLU 13 HA 0.14 0.21 0.91 -0.75 4.29 4.80 2dmvA1 GLU 13 HB2 0.11 0.09 0.10 -0.04 2.09 2.35 2dmvA1 GLU 13 HB3 0.08 -0.06 0.06 -0.04 1.99 2.02 2dmvA1 GLU 13 HG2 0.25 0.01 0.01 -0.04 2.34 2.57 2dmvA1 GLU 13 HG3 0.11 -0.04 0.09 -0.04 2.34 2.46 2dmvA1 GLN 14 H 0.08 0.20 0.15 -0.55 8.47 8.35 2dmvA1 GLN 14 HA 0.21 0.21 0.98 -0.75 4.36 5.00 2dmvA1 GLN 14 HB2 0.01 -0.00 -0.12 -0.04 2.15 1.99 2dmvA1 GLN 14 HB3 0.03 -0.02 0.12 -0.04 2.02 2.12 2dmvA1 GLN 14 HG2 0.09 0.06 -0.15 -0.04 2.40 2.36 2dmvA1 GLN 14 HG3 0.20 0.03 -0.07 -0.04 2.39 2.51 2dmvA1 GLN 14 HE21 0.08 0.02 -0.09 -0.04 6.97 6.94 2dmvA1 GLN 14 HE22 0.04 -0.01 -0.06 -0.04 7.69 7.62 2dmvA1 ARG 15 H -0.16 0.69 0.31 -0.55 8.46 8.75 2dmvA1 ARG 15 HA -0.14 0.15 0.83 -0.75 4.34 4.43 2dmvA1 ARG 15 HB2 -0.63 0.06 -0.06 -0.04 1.90 1.23 2dmvA1 ARG 15 HB3 -0.23 -0.01 0.09 -0.04 1.80 1.62 2dmvA1 ARG 15 HG2 -0.03 0.13 -0.08 -0.04 1.67 1.65 2dmvA1 ARG 15 HG3 -0.01 -0.13 -0.41 -0.04 1.67 1.08 2dmvA1 ARG 15 HD2 0.10 -0.01 -0.10 -0.04 3.22 3.17 2dmvA1 ARG 15 HD3 0.05 0.02 -0.03 -0.04 3.22 3.22 2dmvA1 VAL 16 H -0.16 0.22 0.18 -0.55 8.24 7.93 2dmvA1 VAL 16 HA -0.09 0.18 0.88 -0.75 4.13 4.35 2dmvA1 VAL 16 HB 0.03 0.02 -0.02 -0.04 2.12 2.11 2dmvA1 VAL 16 HG13 0.12 0.04 -0.20 -0.04 0.97 0.89 2dmvA1 VAL 16 HG23 -0.01 0.04 -0.33 -0.04 0.95 0.60 2dmvA1 ASP 17 H 0.42 0.22 0.06 -0.55 8.40 8.56 2dmvA1 ASP 17 HA 0.34 0.25 0.72 -0.75 4.63 5.17 2dmvA1 ASP 17 HB2 0.77 0.19 0.10 -0.04 2.71 3.74 2dmvA1 ASP 17 HB3 0.47 -0.26 0.12 -0.04 2.70 2.99 2dmvA1 GLN 18 H 0.12 0.20 0.16 -0.55 8.47 8.40 2dmvA1 GLN 18 HA 0.02 0.19 0.49 -0.75 4.36 4.30 2dmvA1 GLN 18 HB2 -0.07 0.05 0.14 -0.04 2.15 2.23 2dmvA1 GLN 18 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 2dmvA1 GLN 18 HG2 -0.13 -0.08 0.04 -0.04 2.40 2.19 2dmvA1 GLN 18 HG3 -0.47 0.05 -0.25 -0.04 2.39 1.68 2dmvA1 GLN 18 HE21 -0.29 0.00 -0.05 -0.04 6.97 6.60 2dmvA1 GLN 18 HE22 -0.07 0.01 -0.01 -0.04 7.69 7.59 2dmvA1 HIS 19 H 0.16 -0.10 -0.44 -0.55 8.41 7.48 2dmvA1 HIS 19 HA 0.01 0.24 0.73 -0.75 4.63 4.86 2dmvA1 HIS 19 HB2 -0.01 -0.10 0.05 -0.04 3.26 3.17 2dmvA1 HIS 19 HB3 -0.07 0.07 0.01 -0.04 3.20 3.16 2dmvA1 HIS 19 HD2 0.08 -0.03 -0.00 -0.04 6.97 6.96 2dmvA1 HIS 19 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.70 2dmvA1 GLY 20 H 0.17 0.03 -0.22 -0.55 8.43 7.86 2dmvA1 GLY 20 HA2 0.08 0.07 0.21 -0.51 4.01 3.87 2dmvA1 GLY 20 HA3 0.06 0.24 0.78 -0.51 4.01 4.58 2dmvA1 ARG 21 H 0.19 -0.11 -0.05 -0.55 8.46 7.94 2dmvA1 ARG 21 HA 0.07 0.20 0.81 -0.75 4.34 4.67 2dmvA1 ARG 21 HB2 -0.29 -0.13 0.13 -0.04 1.90 1.56 2dmvA1 ARG 21 HB3 -0.15 0.13 0.01 -0.04 1.80 1.75 2dmvA1 ARG 21 HG2 -0.17 0.09 -0.09 -0.04 1.67 1.46 2dmvA1 ARG 21 HG3 -0.25 -0.05 -0.15 -0.04 1.67 1.18 2dmvA1 ARG 21 HD2 -1.21 -0.04 -0.02 -0.04 3.22 1.91 2dmvA1 ARG 21 HD3 -0.57 0.05 -0.01 -0.04 3.22 2.64 2dmvA1 VAL 22 H 0.13 0.19 0.19 -0.55 8.24 8.20 2dmvA1 VAL 22 HA 0.07 0.03 0.55 -0.75 4.13 4.03 2dmvA1 VAL 22 HB 0.05 0.01 0.16 -0.04 2.12 2.30 2dmvA1 VAL 22 HG13 0.03 0.02 -0.10 -0.04 0.97 0.88 2dmvA1 VAL 22 HG23 0.06 -0.01 0.02 -0.04 0.95 0.97 2dmvA1 TYR 23 H -0.28 0.77 0.46 -0.55 8.29 8.68 2dmvA1 TYR 23 HA -0.33 0.24 0.92 -0.75 4.56 4.63 2dmvA1 TYR 23 HB2 -0.56 -0.00 -0.30 -0.04 3.06 2.15 2dmvA1 TYR 23 HB3 -0.47 -0.01 -0.29 -0.04 2.98 2.17 2dmvA1 TYR 23 HD2 -0.05 0.15 -0.32 -0.04 7.15 6.90 2dmvA1 TYR 23 HE2 -0.01 -0.05 -0.44 -0.04 6.85 6.32 2dmvA1 TYR 24 H -0.24 0.65 0.29 -0.55 8.29 8.44 2dmvA1 TYR 24 HA 0.11 0.19 0.92 -0.75 4.56 5.03 2dmvA1 TYR 24 HB2 -0.19 -0.04 0.03 -0.04 3.06 2.83 2dmvA1 TYR 24 HB3 0.33 0.04 0.13 -0.04 2.98 3.44 2dmvA1 TYR 24 HD2 -0.28 -0.01 -0.15 -0.04 7.15 6.67 2dmvA1 TYR 24 HE2 -0.10 -0.07 -0.12 -0.04 6.85 6.51 2dmvA1 VAL 25 H 0.40 0.27 0.17 -0.55 8.24 8.53 2dmvA1 VAL 25 HA 0.16 0.40 1.07 -0.75 4.13 5.00 2dmvA1 VAL 25 HB -0.09 -0.07 0.05 -0.04 2.12 1.96 2dmvA1 VAL 25 HG13 -0.16 0.01 -0.15 -0.04 0.97 0.63 2dmvA1 VAL 25 HG23 0.23 0.04 -0.36 -0.04 0.95 0.82 2dmvA1 ASP 26 H -0.57 0.55 0.28 -0.55 8.40 8.11 2dmvA1 ASP 26 HA -1.06 0.24 0.84 -0.75 4.63 3.90 2dmvA1 ASP 26 HB2 -2.36 0.17 0.15 -0.04 2.71 0.62 2dmvA1 ASP 26 HB3 -0.70 -0.25 0.22 -0.04 2.70 1.92 2dmvA1 HIS 27 H -0.31 0.59 0.40 -0.55 8.41 8.55 2dmvA1 HIS 27 HA -0.14 0.15 0.62 -0.75 4.63 4.52 2dmvA1 HIS 27 HB2 -0.12 0.04 0.14 -0.04 3.26 3.28 2dmvA1 HIS 27 HB3 -0.09 0.02 0.11 -0.04 3.20 3.20 2dmvA1 HIS 27 HD2 -0.06 0.04 -0.08 -0.04 6.97 6.82 2dmvA1 HIS 27 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.64 2dmvA1 VAL 28 H -0.24 0.01 -0.01 -0.55 8.24 7.45 2dmvA1 VAL 28 HA -0.07 0.25 0.81 -0.75 4.13 4.37 2dmvA1 VAL 28 HB -0.14 -0.02 0.05 -0.04 2.12 1.96 2dmvA1 VAL 28 HG13 -0.05 0.02 0.01 -0.04 0.97 0.90 2dmvA1 VAL 28 HG23 -0.06 0.02 -0.00 -0.04 0.95 0.87 2dmvA1 GLU 29 H -0.29 -0.17 -0.12 -0.55 8.60 7.47 2dmvA1 GLU 29 HA -0.09 0.26 0.82 -0.75 4.29 4.52 2dmvA1 GLU 29 HB2 -0.30 -0.11 0.04 -0.04 2.09 1.67 2dmvA1 GLU 29 HB3 -0.08 0.07 -0.03 -0.04 1.99 1.91 2dmvA1 GLU 29 HG2 -0.05 0.10 -0.10 -0.04 2.34 2.25 2dmvA1 GLU 29 HG3 -0.14 -0.08 -0.11 -0.04 2.34 1.98 2dmvA1 LYS 30 H -0.25 0.00 -0.15 -0.55 8.42 7.47 2dmvA1 LYS 30 HA -0.17 0.18 0.37 -0.75 4.32 3.95 2dmvA1 LYS 30 HB2 -0.07 0.19 0.20 -0.04 1.87 2.15 2dmvA1 LYS 30 HB3 -0.07 -0.05 0.12 -0.04 1.79 1.74 2dmvA1 LYS 30 HG2 -0.08 -0.09 -0.80 -0.04 1.46 0.45 2dmvA1 LYS 30 HG3 -0.05 -0.01 -0.18 -0.04 1.46 1.18 2dmvA1 LYS 30 HD2 -0.10 0.06 -0.00 -0.04 1.69 1.61 2dmvA1 LYS 30 HD3 -0.04 0.14 -0.12 -0.04 1.68 1.61 2dmvA1 LYS 30 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2dmvA1 LYS 30 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.87 2dmvA1 ARG 31 H -0.25 0.02 0.13 -0.55 8.46 7.81 2dmvA1 ARG 31 HA -0.04 0.22 0.88 -0.75 4.34 4.65 2dmvA1 ARG 31 HB2 0.11 0.06 -0.06 -0.04 1.90 1.97 2dmvA1 ARG 31 HB3 0.01 0.13 -0.15 -0.04 1.80 1.75 2dmvA1 ARG 31 HG2 -0.12 -0.10 -0.18 -0.04 1.67 1.23 2dmvA1 ARG 31 HG3 -0.01 -0.11 0.00 -0.04 1.67 1.51 2dmvA1 ARG 31 HD2 0.15 0.06 -0.08 -0.04 3.22 3.31 2dmvA1 ARG 31 HD3 0.45 -0.04 -0.06 -0.04 3.22 3.53 2dmvA1 THR 32 H -0.03 0.21 0.15 -0.55 8.28 8.06 2dmvA1 THR 32 HA 0.07 0.37 1.10 -0.75 4.39 5.16 2dmvA1 THR 32 HB -0.46 0.00 -0.08 -0.04 4.32 3.74 2dmvA1 THR 32 HG23 -0.14 -0.00 -0.17 -0.04 1.22 0.87 2dmvA1 THR 33 H 0.02 0.57 0.26 -0.55 8.28 8.59 2dmvA1 THR 33 HA -0.25 0.09 0.81 -0.75 4.39 4.29 2dmvA1 THR 33 HB 0.01 0.03 -0.13 -0.04 4.32 4.19 2dmvA1 THR 33 HG23 -0.07 -0.01 -0.07 -0.04 1.22 1.03 2dmvA1 TRP 34 H -0.10 0.14 0.18 -0.55 7.97 7.65 2dmvA1 TRP 34 HA -0.03 0.16 0.70 -0.75 4.62 4.69 2dmvA1 TRP 34 HB2 -0.06 -0.03 0.07 -0.04 3.23 3.17 2dmvA1 TRP 34 HB3 -0.04 0.07 0.09 -0.04 3.23 3.31 2dmvA1 TRP 34 HD1 -0.04 0.02 0.08 -0.04 7.22 7.24 2dmvA1 TRP 34 HE1 -0.05 0.02 -0.00 -0.04 10.20 10.13 2dmvA1 TRP 34 HE3 0.13 0.20 -0.36 -0.04 7.59 7.52 2dmvA1 TRP 34 HZ2 -0.06 0.01 -0.03 -0.04 7.44 7.31 2dmvA1 TRP 34 HZ3 0.23 -0.04 0.08 -0.04 7.13 7.36 2dmvA1 TRP 34 HH2 0.02 -0.09 -0.00 -0.04 7.19 7.07 2dmvA1 ASP 35 H -0.01 -0.01 -0.13 -0.55 8.40 7.71 2dmvA1 ASP 35 HA -0.16 0.21 0.90 -0.75 4.63 4.83 2dmvA1 ASP 35 HB2 0.01 -0.01 0.03 -0.04 2.71 2.69 2dmvA1 ASP 35 HB3 -0.02 0.03 0.10 -0.04 2.70 2.76 2dmvA1 ARG 36 H -0.01 0.08 0.12 -0.55 8.46 8.11 2dmvA1 ARG 36 HA 0.08 0.05 0.35 -0.75 4.34 4.07 2dmvA1 ARG 36 HB2 -0.01 0.06 0.17 -0.04 1.90 2.08 2dmvA1 ARG 36 HB3 -0.08 -0.12 0.12 -0.04 1.80 1.67 2dmvA1 ARG 36 HG2 -0.03 -0.01 0.09 -0.04 1.67 1.68 2dmvA1 ARG 36 HG3 0.03 0.02 0.11 -0.04 1.67 1.78 2dmvA1 ARG 36 HD2 0.15 0.04 0.06 -0.04 3.22 3.44 2dmvA1 ARG 36 HD3 0.18 -0.08 0.12 -0.04 3.22 3.39 2dmvA1 PRO 37 HA -0.14 0.11 0.37 -0.51 4.44 4.27 2dmvA1 PRO 37 HB2 0.02 0.02 -0.02 -0.04 2.28 2.26 2dmvA1 PRO 37 HB3 -0.30 -0.01 0.07 -0.04 2.02 1.74 2dmvA1 PRO 37 HG2 -0.20 0.02 0.04 -0.04 2.03 1.85 2dmvA1 PRO 37 HG3 -0.76 0.01 0.04 -0.04 2.03 1.28 2dmvA1 PRO 37 HD2 -0.30 0.08 0.23 -0.04 3.68 3.65 2dmvA1 PRO 37 HD3 -0.85 0.13 0.17 -0.04 3.65 3.06 2dmvA1 SER 38 H -0.09 0.04 -0.30 -0.55 8.46 7.56 2dmvA1 SER 38 HA -0.01 0.19 0.87 -0.75 4.49 4.79 2dmvA1 SER 38 HB2 -0.03 -0.04 -0.02 -0.04 3.95 3.82 2dmvA1 SER 38 HB3 -0.02 -0.00 -0.03 -0.04 3.93 3.83 2dmvA1 GLY 39 H -0.00 0.14 0.12 -0.55 8.43 8.14 2dmvA1 GLY 39 HA2 -0.00 -0.04 0.28 -0.51 4.01 3.74 2dmvA1 GLY 39 HA3 -0.01 0.24 0.86 -0.51 4.01 4.59 2dmvA1 PRO 40 HA 0.01 0.04 0.45 -0.51 4.44 4.42 2dmvA1 PRO 40 HB2 0.00 0.03 -0.08 -0.04 2.28 2.19 2dmvA1 PRO 40 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2dmvA1 PRO 40 HG2 0.00 0.04 0.05 -0.04 2.03 2.07 2dmvA1 PRO 40 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 2dmvA1 PRO 40 HD2 -0.00 0.15 0.22 -0.04 3.68 4.01 2dmvA1 PRO 40 HD3 0.00 0.09 0.16 -0.04 3.65 3.87 2dmvA1 SER 41 H 0.01 0.15 0.16 -0.55 8.46 8.24 2dmvA1 SER 41 HA 0.02 0.18 0.90 -0.75 4.49 4.84 2dmvA1 SER 41 HB2 0.02 0.08 -0.09 -0.04 3.95 3.91 2dmvA1 SER 41 HB3 0.02 -0.04 -0.01 -0.04 3.93 3.85 2dmvA1 SER 42 H 0.02 0.19 0.10 -0.55 8.46 8.23 2dmvA1 SER 42 HA 0.01 0.10 0.75 -0.75 4.49 4.60 2dmvA1 SER 42 HB2 0.00 0.03 0.02 -0.04 3.95 3.96 2dmvA1 SER 42 HB3 0.01 0.02 0.13 -0.04 3.93 4.05 2dmvA1 GLY 43 H 0.01 0.16 0.09 -0.55 8.43 8.14 2dmvA1 GLY 43 HA2 0.01 0.16 0.29 -0.51 4.01 3.96 2dmvA1 GLY 43 HA3 0.01 0.05 0.19 -0.51 4.01 3.75