============================================================================= 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 2.822 -5.347 1.880 -99.200 -91.000 TRP6 12 1.020 3.691 -3.166 1.642 -99.200 -91.000 HIS 19 0.900 -1.668 16.020 -0.064 -99.200 -91.000 TYR 23 0.840 -0.237 5.921 3.392 -99.200 -91.000 TYR 24 0.840 -2.025 -1.118 -0.831 -99.200 -91.000 HIS 27 0.900 2.595 -2.532 10.511 -99.200 -91.000 TRP 34 1.040 2.081 7.608 -2.744 -99.200 -91.000 TRP6 34 1.020 0.958 8.768 -1.023 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmvA15 GLY 1 HA2 0.00 -0.12 0.22 -0.51 4.01 3.60 2dmvA15 GLY 1 HA3 0.00 -0.00 0.11 -0.51 4.01 3.61 2dmvA15 SER 2 H 0.00 0.05 0.08 -0.55 8.46 8.05 2dmvA15 SER 2 HA -0.00 0.09 0.53 -0.75 4.49 4.36 2dmvA15 SER 2 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.96 2dmvA15 SER 2 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.89 2dmvA15 SER 3 H -0.00 0.21 0.15 -0.55 8.46 8.27 2dmvA15 SER 3 HA -0.00 -0.01 0.54 -0.75 4.49 4.27 2dmvA15 SER 3 HB2 -0.00 0.01 -0.06 -0.04 3.95 3.86 2dmvA15 SER 3 HB3 -0.00 0.10 -0.06 -0.04 3.93 3.93 2dmvA15 GLY 4 H -0.00 0.08 -0.05 -0.55 8.43 7.91 2dmvA15 GLY 4 HA2 -0.00 0.23 0.66 -0.51 4.01 4.39 2dmvA15 GLY 4 HA3 -0.01 -0.05 0.36 -0.51 4.01 3.80 2dmvA15 SER 5 H -0.01 0.10 0.11 -0.55 8.46 8.11 2dmvA15 SER 5 HA -0.02 0.20 0.45 -0.75 4.49 4.36 2dmvA15 SER 5 HB2 -0.03 0.03 0.02 -0.04 3.95 3.93 2dmvA15 SER 5 HB3 -0.03 -0.09 0.02 -0.04 3.93 3.80 2dmvA15 SER 6 H -0.01 -0.05 -0.07 -0.55 8.46 7.78 2dmvA15 SER 6 HA -0.01 -0.01 0.26 -0.75 4.49 3.98 2dmvA15 SER 6 HB2 -0.01 0.27 -0.17 -0.04 3.95 4.00 2dmvA15 SER 6 HB3 -0.01 0.01 0.17 -0.04 3.93 4.06 2dmvA15 GLY 7 H -0.03 -0.02 -0.25 -0.55 8.43 7.59 2dmvA15 GLY 7 HA2 -0.04 -0.03 0.29 -0.51 4.01 3.72 2dmvA15 GLY 7 HA3 -0.04 0.21 0.86 -0.51 4.01 4.54 2dmvA15 LEU 8 H -0.06 0.39 0.02 -0.55 8.37 8.17 2dmvA15 LEU 8 HA -0.19 0.08 0.64 -0.75 4.35 4.12 2dmvA15 LEU 8 HB2 -0.11 -0.03 -0.09 -0.04 1.64 1.37 2dmvA15 LEU 8 HB3 -0.13 0.05 -0.02 -0.04 1.64 1.50 2dmvA15 LEU 8 HG -0.44 0.01 -0.48 -0.04 1.64 0.68 2dmvA15 LEU 8 HD13 -0.43 -0.02 -0.32 -0.04 0.93 0.11 2dmvA15 LEU 8 HD23 -1.13 -0.02 0.03 -0.04 0.89 -0.26 2dmvA15 PRO 9 HA 0.02 0.15 0.44 -0.51 4.44 4.54 2dmvA15 PRO 9 HB2 0.13 0.09 -0.01 -0.04 2.28 2.45 2dmvA15 PRO 9 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 2dmvA15 PRO 9 HG2 0.23 -0.04 -0.04 -0.04 2.03 2.14 2dmvA15 PRO 9 HG3 -0.07 0.05 0.04 -0.04 2.03 2.01 2dmvA15 PRO 9 HD2 -0.20 0.07 0.18 -0.04 3.68 3.69 2dmvA15 PRO 9 HD3 -0.15 0.12 0.14 -0.04 3.65 3.72 2dmvA15 PRO 10 HA 0.05 0.07 0.51 -0.51 4.44 4.55 2dmvA15 PRO 10 HB2 0.03 0.02 0.09 -0.04 2.28 2.37 2dmvA15 PRO 10 HB3 0.03 0.05 0.14 -0.04 2.02 2.19 2dmvA15 PRO 10 HG2 0.05 0.01 0.18 -0.04 2.03 2.23 2dmvA15 PRO 10 HG3 0.03 0.05 0.12 -0.04 2.03 2.19 2dmvA15 PRO 10 HD2 0.06 0.07 0.22 -0.04 3.68 3.99 2dmvA15 PRO 10 HD3 0.03 0.18 0.22 -0.04 3.65 4.04 2dmvA15 GLY 11 H 0.06 0.26 0.26 -0.55 8.43 8.46 2dmvA15 GLY 11 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 2dmvA15 GLY 11 HA3 -0.03 0.20 0.90 -0.51 4.01 4.57 2dmvA15 TRP 12 H 0.21 0.42 -0.01 -0.55 7.97 8.05 2dmvA15 TRP 12 HA -0.01 0.10 0.93 -0.75 4.62 4.88 2dmvA15 TRP 12 HB2 -0.08 0.10 0.02 -0.04 3.23 3.23 2dmvA15 TRP 12 HB3 -0.11 0.05 -0.06 -0.04 3.23 3.07 2dmvA15 TRP 12 HD1 -0.02 0.04 -0.20 -0.04 7.22 7.00 2dmvA15 TRP 12 HE1 0.01 0.03 -0.06 -0.04 10.20 10.14 2dmvA15 TRP 12 HE3 0.08 -0.00 -0.23 -0.04 7.59 7.39 2dmvA15 TRP 12 HZ2 0.02 0.01 -0.05 -0.04 7.44 7.38 2dmvA15 TRP 12 HZ3 0.05 0.29 -0.50 -0.04 7.13 6.93 2dmvA15 TRP 12 HH2 0.01 -0.00 -0.15 -0.04 7.19 7.00 2dmvA15 GLU 13 H 0.22 0.46 0.32 -0.55 8.60 9.06 2dmvA15 GLU 13 HA 0.12 0.21 0.93 -0.75 4.29 4.79 2dmvA15 GLU 13 HB2 0.09 0.06 0.10 -0.04 2.09 2.30 2dmvA15 GLU 13 HB3 0.08 -0.06 0.03 -0.04 1.99 2.00 2dmvA15 GLU 13 HG2 0.16 0.00 -0.01 -0.04 2.34 2.45 2dmvA15 GLU 13 HG3 0.10 -0.11 0.15 -0.04 2.34 2.44 2dmvA15 GLN 14 H 0.07 0.20 0.16 -0.55 8.47 8.35 2dmvA15 GLN 14 HA 0.18 0.21 1.01 -0.75 4.36 5.00 2dmvA15 GLN 14 HB2 -0.00 0.01 -0.10 -0.04 2.15 2.02 2dmvA15 GLN 14 HB3 0.03 -0.02 0.13 -0.04 2.02 2.11 2dmvA15 GLN 14 HG2 0.08 0.05 -0.14 -0.04 2.40 2.36 2dmvA15 GLN 14 HG3 0.19 0.02 -0.07 -0.04 2.39 2.50 2dmvA15 GLN 14 HE21 0.08 0.01 -0.09 -0.04 6.97 6.93 2dmvA15 GLN 14 HE22 0.04 -0.02 -0.06 -0.04 7.69 7.62 2dmvA15 ARG 15 H -0.14 0.62 0.30 -0.55 8.46 8.69 2dmvA15 ARG 15 HA -0.12 0.15 0.80 -0.75 4.34 4.41 2dmvA15 ARG 15 HB2 -0.58 0.05 -0.07 -0.04 1.90 1.25 2dmvA15 ARG 15 HB3 -0.16 -0.02 0.10 -0.04 1.80 1.68 2dmvA15 ARG 15 HG2 -0.01 0.14 -0.16 -0.04 1.67 1.60 2dmvA15 ARG 15 HG3 -0.01 -0.12 -0.49 -0.04 1.67 1.01 2dmvA15 ARG 15 HD2 0.12 -0.00 -0.12 -0.04 3.22 3.18 2dmvA15 ARG 15 HD3 0.06 0.01 -0.05 -0.04 3.22 3.20 2dmvA15 VAL 16 H -0.15 0.23 0.18 -0.55 8.24 7.95 2dmvA15 VAL 16 HA -0.12 0.17 0.86 -0.75 4.13 4.28 2dmvA15 VAL 16 HB 0.02 0.03 -0.02 -0.04 2.12 2.11 2dmvA15 VAL 16 HG13 0.10 0.06 -0.21 -0.04 0.97 0.89 2dmvA15 VAL 16 HG23 -0.01 0.03 -0.24 -0.04 0.95 0.68 2dmvA15 ASP 17 H 0.41 0.22 0.07 -0.55 8.40 8.54 2dmvA15 ASP 17 HA 0.32 0.24 0.67 -0.75 4.63 5.10 2dmvA15 ASP 17 HB2 0.80 0.19 0.12 -0.04 2.71 3.78 2dmvA15 ASP 17 HB3 0.42 -0.27 0.13 -0.04 2.70 2.93 2dmvA15 GLN 18 H 0.06 0.20 0.15 -0.55 8.47 8.33 2dmvA15 GLN 18 HA 0.01 0.20 0.51 -0.75 4.36 4.32 2dmvA15 GLN 18 HB2 -0.09 0.05 0.14 -0.04 2.15 2.21 2dmvA15 GLN 18 HB3 -0.03 0.03 0.10 -0.04 2.02 2.08 2dmvA15 GLN 18 HG2 -0.11 -0.03 0.08 -0.04 2.40 2.30 2dmvA15 GLN 18 HG3 -0.54 0.01 -0.15 -0.04 2.39 1.66 2dmvA15 GLN 18 HE21 -0.49 -0.01 -0.07 -0.04 6.97 6.36 2dmvA15 GLN 18 HE22 -0.10 0.02 -0.02 -0.04 7.69 7.55 2dmvA15 HIS 19 H 0.10 -0.11 -0.43 -0.55 8.41 7.42 2dmvA15 HIS 19 HA 0.01 0.25 0.75 -0.75 4.63 4.89 2dmvA15 HIS 19 HB2 -0.01 -0.10 0.04 -0.04 3.26 3.15 2dmvA15 HIS 19 HB3 -0.07 0.07 0.00 -0.04 3.20 3.16 2dmvA15 HIS 19 HD2 0.04 -0.01 -0.00 -0.04 6.97 6.95 2dmvA15 HIS 19 HE1 -0.00 0.02 -0.03 -0.04 7.75 7.70 2dmvA15 GLY 20 H 0.15 -0.01 -0.20 -0.55 8.43 7.83 2dmvA15 GLY 20 HA2 0.08 0.08 0.20 -0.51 4.01 3.86 2dmvA15 GLY 20 HA3 0.06 0.25 0.80 -0.51 4.01 4.61 2dmvA15 ARG 21 H 0.19 -0.12 -0.02 -0.55 8.46 7.96 2dmvA15 ARG 21 HA 0.07 0.21 0.86 -0.75 4.34 4.73 2dmvA15 ARG 21 HB2 -0.27 -0.13 0.13 -0.04 1.90 1.59 2dmvA15 ARG 21 HB3 -0.15 0.12 0.01 -0.04 1.80 1.74 2dmvA15 ARG 21 HG2 -0.17 0.10 -0.11 -0.04 1.67 1.45 2dmvA15 ARG 21 HG3 -0.24 -0.05 -0.16 -0.04 1.67 1.17 2dmvA15 ARG 21 HD2 -1.28 -0.03 -0.02 -0.04 3.22 1.84 2dmvA15 ARG 21 HD3 -0.48 0.04 -0.02 -0.04 3.22 2.72 2dmvA15 VAL 22 H 0.13 0.20 0.16 -0.55 8.24 8.18 2dmvA15 VAL 22 HA 0.05 0.05 0.56 -0.75 4.13 4.04 2dmvA15 VAL 22 HB 0.05 0.00 0.16 -0.04 2.12 2.29 2dmvA15 VAL 22 HG13 0.03 0.03 -0.06 -0.04 0.97 0.93 2dmvA15 VAL 22 HG23 0.05 -0.02 0.02 -0.04 0.95 0.96 2dmvA15 TYR 23 H -0.30 0.69 0.44 -0.55 8.29 8.58 2dmvA15 TYR 23 HA -0.29 0.24 0.94 -0.75 4.56 4.69 2dmvA15 TYR 23 HB2 -0.53 -0.00 -0.29 -0.04 3.06 2.20 2dmvA15 TYR 23 HB3 -0.44 -0.02 -0.29 -0.04 2.98 2.19 2dmvA15 TYR 23 HD2 -0.02 0.16 -0.31 -0.04 7.15 6.94 2dmvA15 TYR 23 HE2 0.01 -0.05 -0.36 -0.04 6.85 6.40 2dmvA15 TYR 24 H -0.20 0.60 0.30 -0.55 8.29 8.45 2dmvA15 TYR 24 HA 0.11 0.26 0.97 -0.75 4.56 5.15 2dmvA15 TYR 24 HB2 -0.25 -0.04 0.07 -0.04 3.06 2.79 2dmvA15 TYR 24 HB3 0.27 0.01 0.11 -0.04 2.98 3.32 2dmvA15 TYR 24 HD2 -0.27 -0.00 -0.13 -0.04 7.15 6.71 2dmvA15 TYR 24 HE2 -0.10 -0.08 -0.13 -0.04 6.85 6.51 2dmvA15 VAL 25 H 0.42 0.42 0.27 -0.55 8.24 8.80 2dmvA15 VAL 25 HA 0.18 0.40 1.07 -0.75 4.13 5.02 2dmvA15 VAL 25 HB -0.06 -0.07 0.03 -0.04 2.12 1.98 2dmvA15 VAL 25 HG13 -0.16 0.01 -0.19 -0.04 0.97 0.59 2dmvA15 VAL 25 HG23 0.25 0.03 -0.39 -0.04 0.95 0.81 2dmvA15 ASP 26 H -0.55 0.46 0.28 -0.55 8.40 8.05 2dmvA15 ASP 26 HA -0.95 0.33 1.02 -0.75 4.63 4.28 2dmvA15 ASP 26 HB2 -3.15 0.13 0.09 -0.04 2.71 -0.26 2dmvA15 ASP 26 HB3 -0.86 -0.15 0.25 -0.04 2.70 1.90 2dmvA15 HIS 27 H -0.30 0.52 0.32 -0.55 8.41 8.40 2dmvA15 HIS 27 HA -0.14 0.15 0.61 -0.75 4.63 4.49 2dmvA15 HIS 27 HB2 -0.12 0.05 0.11 -0.04 3.26 3.26 2dmvA15 HIS 27 HB3 -0.08 0.02 0.15 -0.04 3.20 3.25 2dmvA15 HIS 27 HD2 -0.07 0.05 -0.04 -0.04 6.97 6.87 2dmvA15 HIS 27 HE1 -0.01 -0.00 -0.06 -0.04 7.75 7.63 2dmvA15 VAL 28 H -0.27 -0.06 -0.23 -0.55 8.24 7.14 2dmvA15 VAL 28 HA -0.07 0.25 0.83 -0.75 4.13 4.39 2dmvA15 VAL 28 HB -0.17 -0.04 0.05 -0.04 2.12 1.92 2dmvA15 VAL 28 HG13 -0.05 0.02 -0.02 -0.04 0.97 0.87 2dmvA15 VAL 28 HG23 -0.09 0.03 -0.02 -0.04 0.95 0.84 2dmvA15 GLU 29 H -0.27 -0.14 -0.05 -0.55 8.60 7.60 2dmvA15 GLU 29 HA -0.08 0.27 0.85 -0.75 4.29 4.58 2dmvA15 GLU 29 HB2 -0.19 -0.09 0.04 -0.04 2.09 1.80 2dmvA15 GLU 29 HB3 -0.06 0.05 -0.02 -0.04 1.99 1.92 2dmvA15 GLU 29 HG2 -0.05 0.11 -0.10 -0.04 2.34 2.26 2dmvA15 GLU 29 HG3 -0.09 -0.05 -0.13 -0.04 2.34 2.03 2dmvA15 LYS 30 H -0.23 0.03 -0.02 -0.55 8.42 7.65 2dmvA15 LYS 30 HA -0.16 0.16 0.38 -0.75 4.32 3.95 2dmvA15 LYS 30 HB2 -0.06 0.20 0.19 -0.04 1.87 2.16 2dmvA15 LYS 30 HB3 -0.06 -0.05 0.13 -0.04 1.79 1.76 2dmvA15 LYS 30 HG2 -0.07 -0.08 -0.72 -0.04 1.46 0.55 2dmvA15 LYS 30 HG3 -0.04 -0.00 -0.17 -0.04 1.46 1.20 2dmvA15 LYS 30 HD2 -0.08 0.04 0.02 -0.04 1.69 1.63 2dmvA15 LYS 30 HD3 -0.03 0.13 -0.14 -0.04 1.68 1.59 2dmvA15 LYS 30 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.88 2dmvA15 LYS 30 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.87 2dmvA15 ARG 31 H -0.22 0.01 0.12 -0.55 8.46 7.82 2dmvA15 ARG 31 HA -0.04 0.24 0.94 -0.75 4.34 4.72 2dmvA15 ARG 31 HB2 0.10 0.04 -0.06 -0.04 1.90 1.94 2dmvA15 ARG 31 HB3 0.01 0.11 -0.13 -0.04 1.80 1.76 2dmvA15 ARG 31 HG2 -0.12 -0.14 -0.09 -0.04 1.67 1.28 2dmvA15 ARG 31 HG3 0.13 -0.05 -0.02 -0.04 1.67 1.69 2dmvA15 ARG 31 HD2 0.35 0.02 -0.11 -0.04 3.22 3.44 2dmvA15 ARG 31 HD3 0.11 0.06 -0.09 -0.04 3.22 3.27 2dmvA15 THR 32 H -0.04 0.20 0.16 -0.55 8.28 8.05 2dmvA15 THR 32 HA 0.05 0.38 1.09 -0.75 4.39 5.16 2dmvA15 THR 32 HB -0.50 -0.00 -0.09 -0.04 4.32 3.69 2dmvA15 THR 32 HG23 -0.16 0.00 -0.18 -0.04 1.22 0.84 2dmvA15 THR 33 H -0.00 0.59 0.26 -0.55 8.28 8.58 2dmvA15 THR 33 HA -0.27 0.09 0.81 -0.75 4.39 4.27 2dmvA15 THR 33 HB -0.01 0.02 -0.13 -0.04 4.32 4.17 2dmvA15 THR 33 HG23 -0.07 0.01 -0.07 -0.04 1.22 1.05 2dmvA15 TRP 34 H -0.11 0.13 0.18 -0.55 7.97 7.61 2dmvA15 TRP 34 HA -0.01 0.19 0.70 -0.75 4.62 4.75 2dmvA15 TRP 34 HB2 -0.05 -0.04 0.07 -0.04 3.23 3.17 2dmvA15 TRP 34 HB3 -0.02 0.07 0.08 -0.04 3.23 3.31 2dmvA15 TRP 34 HD1 -0.03 0.00 0.07 -0.04 7.22 7.22 2dmvA15 TRP 34 HE1 -0.04 0.01 -0.01 -0.04 10.20 10.13 2dmvA15 TRP 34 HE3 0.15 0.20 -0.34 -0.04 7.59 7.56 2dmvA15 TRP 34 HZ2 -0.04 0.01 -0.03 -0.04 7.44 7.34 2dmvA15 TRP 34 HZ3 0.26 -0.03 0.09 -0.04 7.13 7.41 2dmvA15 TRP 34 HH2 0.03 -0.09 -0.00 -0.04 7.19 7.09 2dmvA15 ASP 35 H 0.01 -0.05 -0.09 -0.55 8.40 7.72 2dmvA15 ASP 35 HA -0.14 0.24 0.88 -0.75 4.63 4.85 2dmvA15 ASP 35 HB2 0.03 -0.05 0.02 -0.04 2.71 2.67 2dmvA15 ASP 35 HB3 -0.02 0.10 0.02 -0.04 2.70 2.76 2dmvA15 ARG 36 H -0.04 0.08 0.11 -0.55 8.46 8.06 2dmvA15 ARG 36 HA 0.10 0.13 0.38 -0.75 4.34 4.19 2dmvA15 ARG 36 HB2 -0.03 -0.03 -0.03 -0.04 1.90 1.77 2dmvA15 ARG 36 HB3 -0.05 0.07 0.03 -0.04 1.80 1.82 2dmvA15 ARG 36 HG2 0.21 0.03 0.04 -0.04 1.67 1.91 2dmvA15 ARG 36 HG3 0.03 -0.04 0.08 -0.04 1.67 1.71 2dmvA15 ARG 36 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 2dmvA15 ARG 36 HD3 -0.01 0.04 0.01 -0.04 3.22 3.22 2dmvA15 PRO 37 HA -0.15 0.04 0.38 -0.51 4.44 4.19 2dmvA15 PRO 37 HB2 -0.05 0.05 0.14 -0.04 2.28 2.38 2dmvA15 PRO 37 HB3 -0.59 0.00 0.07 -0.04 2.02 1.46 2dmvA15 PRO 37 HG2 -0.31 0.05 0.10 -0.04 2.03 1.83 2dmvA15 PRO 37 HG3 -1.27 0.02 0.06 -0.04 2.03 0.80 2dmvA15 PRO 37 HD2 -0.28 0.08 0.15 -0.04 3.68 3.59 2dmvA15 PRO 37 HD3 -0.64 0.15 0.16 -0.04 3.65 3.28 2dmvA15 SER 38 H -0.04 0.34 0.31 -0.55 8.46 8.52 2dmvA15 SER 38 HA -0.01 0.19 0.88 -0.75 4.49 4.79 2dmvA15 SER 38 HB2 -0.02 -0.05 -0.10 -0.04 3.95 3.74 2dmvA15 SER 38 HB3 -0.01 0.05 0.05 -0.04 3.93 3.97 2dmvA15 GLY 39 H 0.00 -0.03 0.16 -0.55 8.43 8.02 2dmvA15 GLY 39 HA2 0.03 -0.03 0.28 -0.51 4.01 3.78 2dmvA15 GLY 39 HA3 0.02 0.26 0.90 -0.51 4.01 4.68 2dmvA15 PRO 40 HA 0.02 0.04 0.43 -0.51 4.44 4.43 2dmvA15 PRO 40 HB2 0.01 0.05 -0.05 -0.04 2.28 2.25 2dmvA15 PRO 40 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 2dmvA15 PRO 40 HG2 0.02 0.04 -0.00 -0.04 2.03 2.04 2dmvA15 PRO 40 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 2dmvA15 PRO 40 HD2 0.02 0.16 0.22 -0.04 3.68 4.04 2dmvA15 PRO 40 HD3 0.03 0.09 0.16 -0.04 3.65 3.89 2dmvA15 SER 41 H 0.01 0.14 0.14 -0.55 8.46 8.20 2dmvA15 SER 41 HA 0.01 0.18 0.92 -0.75 4.49 4.85 2dmvA15 SER 41 HB2 0.01 0.01 -0.04 -0.04 3.95 3.88 2dmvA15 SER 41 HB3 0.01 0.01 -0.00 -0.04 3.93 3.90 2dmvA15 SER 42 H 0.01 0.15 0.10 -0.55 8.46 8.16 2dmvA15 SER 42 HA 0.01 -0.02 0.37 -0.75 4.49 4.09 2dmvA15 SER 42 HB2 0.00 -0.02 0.05 -0.04 3.95 3.95 2dmvA15 SER 42 HB3 0.00 0.02 0.12 -0.04 3.93 4.04 2dmvA15 GLY 43 H 0.00 0.07 0.12 -0.55 8.43 8.08 2dmvA15 GLY 43 HA2 0.00 0.19 0.42 -0.51 4.01 4.11 2dmvA15 GLY 43 HA3 0.00 0.03 0.22 -0.51 4.01 3.75