============================================================================= 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 2.885 -5.225 1.852 -99.200 -91.000 TRP6 12 1.020 3.701 -3.021 1.652 -99.200 -91.000 HIS 19 0.900 -1.296 15.595 0.109 -99.200 -91.000 TYR 23 0.840 -0.299 5.961 3.516 -99.200 -91.000 TYR 24 0.840 -2.010 -1.010 -0.704 -99.200 -91.000 HIS 27 0.900 2.581 -2.442 10.682 -99.200 -91.000 TRP 34 1.040 1.996 7.515 -2.716 -99.200 -91.000 TRP6 34 1.020 0.881 8.746 -1.041 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmvA3 GLY 1 HA2 0.00 -0.01 0.14 -0.51 4.01 3.63 2dmvA3 GLY 1 HA3 0.00 -0.02 0.12 -0.51 4.01 3.61 2dmvA3 SER 2 H -0.00 0.13 0.02 -0.55 8.46 8.06 2dmvA3 SER 2 HA -0.00 0.12 0.58 -0.75 4.49 4.44 2dmvA3 SER 2 HB2 -0.00 0.01 0.21 -0.04 3.95 4.12 2dmvA3 SER 2 HB3 -0.00 0.03 0.11 -0.04 3.93 4.02 2dmvA3 SER 3 H 0.00 0.66 -0.22 -0.55 8.46 8.36 2dmvA3 SER 3 HA 0.00 0.18 0.76 -0.75 4.49 4.67 2dmvA3 SER 3 HB2 0.00 -0.04 -0.16 -0.04 3.95 3.71 2dmvA3 SER 3 HB3 0.00 0.07 0.02 -0.04 3.93 3.98 2dmvA3 GLY 4 H 0.00 0.08 -0.29 -0.55 8.43 7.67 2dmvA3 GLY 4 HA2 0.00 0.09 0.45 -0.51 4.01 4.04 2dmvA3 GLY 4 HA3 0.00 0.00 0.29 -0.51 4.01 3.80 2dmvA3 SER 5 H -0.00 0.13 -0.11 -0.55 8.46 7.94 2dmvA3 SER 5 HA 0.00 0.09 0.51 -0.75 4.49 4.34 2dmvA3 SER 5 HB2 0.00 0.09 -0.06 -0.04 3.95 3.94 2dmvA3 SER 5 HB3 0.00 0.12 -0.01 -0.04 3.93 4.00 2dmvA3 SER 6 H 0.00 0.14 0.09 -0.55 8.46 8.15 2dmvA3 SER 6 HA -0.01 0.09 0.62 -0.75 4.49 4.44 2dmvA3 SER 6 HB2 0.00 -0.01 0.06 -0.04 3.95 3.96 2dmvA3 SER 6 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 2dmvA3 GLY 7 H -0.03 0.09 0.10 -0.55 8.43 8.04 2dmvA3 GLY 7 HA2 -0.05 0.21 0.81 -0.51 4.01 4.47 2dmvA3 GLY 7 HA3 -0.04 0.00 0.34 -0.51 4.01 3.80 2dmvA3 LEU 8 H -0.06 0.23 0.17 -0.55 8.37 8.16 2dmvA3 LEU 8 HA -0.19 0.14 0.74 -0.75 4.35 4.29 2dmvA3 LEU 8 HB2 -0.13 -0.03 -0.07 -0.04 1.64 1.37 2dmvA3 LEU 8 HB3 -0.13 0.05 0.00 -0.04 1.64 1.52 2dmvA3 LEU 8 HG -0.49 0.03 -0.48 -0.04 1.64 0.66 2dmvA3 LEU 8 HD13 -0.60 -0.02 -0.27 -0.04 0.93 -0.00 2dmvA3 LEU 8 HD23 -0.97 -0.01 0.05 -0.04 0.89 -0.09 2dmvA3 PRO 9 HA 0.02 0.10 0.44 -0.51 4.44 4.50 2dmvA3 PRO 9 HB2 0.14 0.10 -0.01 -0.04 2.28 2.46 2dmvA3 PRO 9 HB3 0.04 0.02 0.10 -0.04 2.02 2.14 2dmvA3 PRO 9 HG2 0.27 -0.03 -0.03 -0.04 2.03 2.20 2dmvA3 PRO 9 HG3 -0.04 0.04 0.05 -0.04 2.03 2.05 2dmvA3 PRO 9 HD2 -0.19 0.09 0.20 -0.04 3.68 3.75 2dmvA3 PRO 9 HD3 -0.13 0.15 0.17 -0.04 3.65 3.79 2dmvA3 PRO 10 HA 0.05 0.07 0.51 -0.51 4.44 4.55 2dmvA3 PRO 10 HB2 0.03 0.03 0.09 -0.04 2.28 2.39 2dmvA3 PRO 10 HB3 0.03 0.04 0.14 -0.04 2.02 2.19 2dmvA3 PRO 10 HG2 0.05 0.03 0.18 -0.04 2.03 2.24 2dmvA3 PRO 10 HG3 0.03 0.05 0.12 -0.04 2.03 2.19 2dmvA3 PRO 10 HD2 0.06 0.08 0.22 -0.04 3.68 4.00 2dmvA3 PRO 10 HD3 0.03 0.15 0.22 -0.04 3.65 4.01 2dmvA3 GLY 11 H 0.06 0.26 0.26 -0.55 8.43 8.47 2dmvA3 GLY 11 HA2 -0.01 -0.00 0.35 -0.51 4.01 3.84 2dmvA3 GLY 11 HA3 -0.03 0.20 0.90 -0.51 4.01 4.56 2dmvA3 TRP 12 H 0.21 0.40 0.01 -0.55 7.97 8.04 2dmvA3 TRP 12 HA -0.01 0.09 0.89 -0.75 4.62 4.83 2dmvA3 TRP 12 HB2 -0.08 0.09 0.03 -0.04 3.23 3.24 2dmvA3 TRP 12 HB3 -0.11 0.08 -0.05 -0.04 3.23 3.11 2dmvA3 TRP 12 HD1 -0.01 0.02 -0.18 -0.04 7.22 7.00 2dmvA3 TRP 12 HE1 0.01 0.02 -0.05 -0.04 10.20 10.13 2dmvA3 TRP 12 HE3 0.09 -0.02 -0.22 -0.04 7.59 7.39 2dmvA3 TRP 12 HZ2 0.02 0.02 -0.04 -0.04 7.44 7.41 2dmvA3 TRP 12 HZ3 0.05 0.29 -0.46 -0.04 7.13 6.97 2dmvA3 TRP 12 HH2 0.01 0.02 -0.17 -0.04 7.19 7.01 2dmvA3 GLU 13 H 0.25 0.30 0.24 -0.55 8.60 8.84 2dmvA3 GLU 13 HA 0.11 0.21 0.92 -0.75 4.29 4.77 2dmvA3 GLU 13 HB2 0.04 0.08 0.11 -0.04 2.09 2.28 2dmvA3 GLU 13 HB3 0.06 -0.07 0.06 -0.04 1.99 2.00 2dmvA3 GLU 13 HG2 0.19 0.01 0.01 -0.04 2.34 2.51 2dmvA3 GLU 13 HG3 0.08 -0.03 0.09 -0.04 2.34 2.45 2dmvA3 GLN 14 H 0.06 0.20 0.16 -0.55 8.47 8.35 2dmvA3 GLN 14 HA 0.21 0.21 0.97 -0.75 4.36 4.99 2dmvA3 GLN 14 HB2 -0.00 -0.01 -0.13 -0.04 2.15 1.97 2dmvA3 GLN 14 HB3 0.03 -0.02 0.11 -0.04 2.02 2.10 2dmvA3 GLN 14 HG2 0.10 0.05 -0.13 -0.04 2.40 2.38 2dmvA3 GLN 14 HG3 0.21 0.03 -0.07 -0.04 2.39 2.51 2dmvA3 GLN 14 HE21 0.07 -0.00 -0.10 -0.04 6.97 6.90 2dmvA3 GLN 14 HE22 0.04 0.00 -0.05 -0.04 7.69 7.64 2dmvA3 ARG 15 H -0.16 0.65 0.30 -0.55 8.46 8.70 2dmvA3 ARG 15 HA -0.13 0.14 0.77 -0.75 4.34 4.37 2dmvA3 ARG 15 HB2 -0.71 0.05 -0.07 -0.04 1.90 1.12 2dmvA3 ARG 15 HB3 -0.18 -0.02 0.12 -0.04 1.80 1.67 2dmvA3 ARG 15 HG2 -0.03 0.16 -0.20 -0.04 1.67 1.57 2dmvA3 ARG 15 HG3 -0.03 -0.13 -0.47 -0.04 1.67 1.00 2dmvA3 ARG 15 HD2 0.11 0.00 -0.12 -0.04 3.22 3.17 2dmvA3 ARG 15 HD3 0.04 0.02 -0.04 -0.04 3.22 3.19 2dmvA3 VAL 16 H -0.16 0.22 0.18 -0.55 8.24 7.93 2dmvA3 VAL 16 HA -0.09 0.17 0.86 -0.75 4.13 4.33 2dmvA3 VAL 16 HB 0.02 0.02 -0.02 -0.04 2.12 2.10 2dmvA3 VAL 16 HG13 0.11 0.06 -0.21 -0.04 0.97 0.88 2dmvA3 VAL 16 HG23 -0.01 0.04 -0.33 -0.04 0.95 0.61 2dmvA3 ASP 17 H 0.41 0.23 0.06 -0.55 8.40 8.55 2dmvA3 ASP 17 HA 0.31 0.24 0.70 -0.75 4.63 5.13 2dmvA3 ASP 17 HB2 0.77 0.19 0.10 -0.04 2.71 3.74 2dmvA3 ASP 17 HB3 0.45 -0.26 0.12 -0.04 2.70 2.97 2dmvA3 GLN 18 H 0.01 0.20 0.15 -0.55 8.47 8.29 2dmvA3 GLN 18 HA -0.01 0.19 0.48 -0.75 4.36 4.26 2dmvA3 GLN 18 HB2 -0.10 0.05 0.14 -0.04 2.15 2.20 2dmvA3 GLN 18 HB3 -0.05 0.03 0.11 -0.04 2.02 2.06 2dmvA3 GLN 18 HG2 -0.34 -0.11 0.08 -0.04 2.40 1.99 2dmvA3 GLN 18 HG3 -0.56 0.05 -0.17 -0.04 2.39 1.67 2dmvA3 GLN 18 HE21 -0.11 0.01 -0.02 -0.04 6.97 6.81 2dmvA3 GLN 18 HE22 -0.04 0.01 -0.00 -0.04 7.69 7.62 2dmvA3 HIS 19 H 0.05 -0.10 -0.44 -0.55 8.41 7.37 2dmvA3 HIS 19 HA 0.01 0.24 0.71 -0.75 4.63 4.84 2dmvA3 HIS 19 HB2 -0.03 -0.10 0.03 -0.04 3.26 3.13 2dmvA3 HIS 19 HB3 -0.07 0.08 0.03 -0.04 3.20 3.20 2dmvA3 HIS 19 HD2 0.11 -0.01 0.01 -0.04 6.97 7.03 2dmvA3 HIS 19 HE1 0.01 0.03 -0.03 -0.04 7.75 7.71 2dmvA3 GLY 20 H 0.15 0.02 -0.22 -0.55 8.43 7.84 2dmvA3 GLY 20 HA2 0.08 0.07 0.21 -0.51 4.01 3.86 2dmvA3 GLY 20 HA3 0.06 0.25 0.79 -0.51 4.01 4.59 2dmvA3 ARG 21 H 0.19 -0.11 -0.04 -0.55 8.46 7.95 2dmvA3 ARG 21 HA 0.07 0.21 0.83 -0.75 4.34 4.70 2dmvA3 ARG 21 HB2 -0.29 -0.13 0.12 -0.04 1.90 1.56 2dmvA3 ARG 21 HB3 -0.13 0.13 -0.00 -0.04 1.80 1.75 2dmvA3 ARG 21 HG2 -0.16 0.10 -0.11 -0.04 1.67 1.46 2dmvA3 ARG 21 HG3 -0.24 -0.05 -0.15 -0.04 1.67 1.18 2dmvA3 ARG 21 HD2 -0.89 -0.04 -0.03 -0.04 3.22 2.22 2dmvA3 ARG 21 HD3 -0.72 0.04 -0.02 -0.04 3.22 2.48 2dmvA3 VAL 22 H 0.13 0.19 0.18 -0.55 8.24 8.20 2dmvA3 VAL 22 HA 0.06 0.04 0.56 -0.75 4.13 4.05 2dmvA3 VAL 22 HB 0.05 0.01 0.15 -0.04 2.12 2.29 2dmvA3 VAL 22 HG13 0.03 0.03 -0.06 -0.04 0.97 0.93 2dmvA3 VAL 22 HG23 0.05 -0.02 0.02 -0.04 0.95 0.96 2dmvA3 TYR 23 H -0.29 0.74 0.44 -0.55 8.29 8.64 2dmvA3 TYR 23 HA -0.34 0.25 0.92 -0.75 4.56 4.63 2dmvA3 TYR 23 HB2 -0.57 -0.01 -0.29 -0.04 3.06 2.14 2dmvA3 TYR 23 HB3 -0.50 -0.00 -0.30 -0.04 2.98 2.13 2dmvA3 TYR 23 HD2 -0.05 0.15 -0.33 -0.04 7.15 6.89 2dmvA3 TYR 23 HE2 -0.01 -0.05 -0.42 -0.04 6.85 6.33 2dmvA3 TYR 24 H -0.24 0.67 0.30 -0.55 8.29 8.47 2dmvA3 TYR 24 HA 0.10 0.20 0.92 -0.75 4.56 5.03 2dmvA3 TYR 24 HB2 -0.20 -0.05 0.05 -0.04 3.06 2.82 2dmvA3 TYR 24 HB3 0.32 0.04 0.14 -0.04 2.98 3.43 2dmvA3 TYR 24 HD2 -0.28 -0.01 -0.14 -0.04 7.15 6.68 2dmvA3 TYR 24 HE2 -0.10 -0.08 -0.17 -0.04 6.85 6.46 2dmvA3 VAL 25 H 0.40 0.28 0.18 -0.55 8.24 8.55 2dmvA3 VAL 25 HA 0.16 0.38 1.05 -0.75 4.13 4.97 2dmvA3 VAL 25 HB -0.09 -0.07 0.04 -0.04 2.12 1.96 2dmvA3 VAL 25 HG13 -0.18 0.01 -0.17 -0.04 0.97 0.60 2dmvA3 VAL 25 HG23 0.23 0.03 -0.31 -0.04 0.95 0.86 2dmvA3 ASP 26 H -0.56 0.52 0.27 -0.55 8.40 8.08 2dmvA3 ASP 26 HA -0.96 0.29 0.94 -0.75 4.63 4.15 2dmvA3 ASP 26 HB2 -2.75 0.15 0.14 -0.04 2.71 0.21 2dmvA3 ASP 26 HB3 -0.75 -0.23 0.25 -0.04 2.70 1.92 2dmvA3 HIS 27 H -0.30 0.51 0.34 -0.55 8.41 8.42 2dmvA3 HIS 27 HA -0.13 0.14 0.54 -0.75 4.63 4.41 2dmvA3 HIS 27 HB2 -0.12 0.04 0.12 -0.04 3.26 3.27 2dmvA3 HIS 27 HB3 -0.08 0.02 0.13 -0.04 3.20 3.23 2dmvA3 HIS 27 HD2 -0.06 0.03 -0.03 -0.04 6.97 6.87 2dmvA3 HIS 27 HE1 -0.02 -0.00 -0.05 -0.04 7.75 7.64 2dmvA3 VAL 28 H -0.26 -0.06 -0.25 -0.55 8.24 7.11 2dmvA3 VAL 28 HA -0.07 0.25 0.83 -0.75 4.13 4.39 2dmvA3 VAL 28 HB -0.17 -0.06 0.08 -0.04 2.12 1.93 2dmvA3 VAL 28 HG13 -0.05 0.02 -0.03 -0.04 0.97 0.86 2dmvA3 VAL 28 HG23 -0.08 0.02 0.00 -0.04 0.95 0.85 2dmvA3 GLU 29 H -0.28 -0.09 0.00 -0.55 8.60 7.69 2dmvA3 GLU 29 HA -0.08 0.22 0.69 -0.75 4.29 4.37 2dmvA3 GLU 29 HB2 -0.23 -0.10 0.07 -0.04 2.09 1.80 2dmvA3 GLU 29 HB3 -0.06 0.06 -0.02 -0.04 1.99 1.92 2dmvA3 GLU 29 HG2 -0.08 -0.06 -0.10 -0.04 2.34 2.07 2dmvA3 GLU 29 HG3 0.00 0.01 -0.01 -0.04 2.34 2.30 2dmvA3 LYS 30 H -0.23 0.05 -0.13 -0.55 8.42 7.55 2dmvA3 LYS 30 HA -0.16 0.16 0.35 -0.75 4.32 3.92 2dmvA3 LYS 30 HB2 -0.06 0.20 0.18 -0.04 1.87 2.15 2dmvA3 LYS 30 HB3 -0.06 -0.06 0.12 -0.04 1.79 1.74 2dmvA3 LYS 30 HG2 -0.07 -0.00 -0.75 -0.04 1.46 0.60 2dmvA3 LYS 30 HG3 -0.04 -0.02 -0.15 -0.04 1.46 1.20 2dmvA3 LYS 30 HD2 -0.05 -0.04 -0.03 -0.04 1.69 1.52 2dmvA3 LYS 30 HD3 -0.08 -0.05 -0.24 -0.04 1.68 1.27 2dmvA3 LYS 30 HE2 -0.02 0.08 -0.08 -0.04 2.99 2.93 2dmvA3 LYS 30 HE3 -0.02 -0.06 -0.05 -0.04 2.99 2.82 2dmvA3 ARG 31 H -0.23 0.03 0.13 -0.55 8.46 7.83 2dmvA3 ARG 31 HA -0.03 0.23 0.90 -0.75 4.34 4.68 2dmvA3 ARG 31 HB2 0.11 0.05 -0.05 -0.04 1.90 1.97 2dmvA3 ARG 31 HB3 0.02 0.13 -0.14 -0.04 1.80 1.76 2dmvA3 ARG 31 HG2 -0.11 -0.13 -0.14 -0.04 1.67 1.25 2dmvA3 ARG 31 HG3 0.09 -0.08 -0.02 -0.04 1.67 1.63 2dmvA3 ARG 31 HD2 0.13 0.05 -0.07 -0.04 3.22 3.29 2dmvA3 ARG 31 HD3 0.39 -0.04 -0.05 -0.04 3.22 3.48 2dmvA3 THR 32 H -0.03 0.21 0.15 -0.55 8.28 8.07 2dmvA3 THR 32 HA 0.08 0.38 1.10 -0.75 4.39 5.19 2dmvA3 THR 32 HB -0.46 0.01 -0.09 -0.04 4.32 3.74 2dmvA3 THR 32 HG23 -0.15 0.02 -0.14 -0.04 1.22 0.90 2dmvA3 THR 33 H 0.02 0.56 0.26 -0.55 8.28 8.57 2dmvA3 THR 33 HA -0.25 0.09 0.81 -0.75 4.39 4.29 2dmvA3 THR 33 HB 0.00 0.03 -0.12 -0.04 4.32 4.19 2dmvA3 THR 33 HG23 -0.09 -0.02 -0.07 -0.04 1.22 1.00 2dmvA3 TRP 34 H -0.10 0.14 0.17 -0.55 7.97 7.63 2dmvA3 TRP 34 HA -0.03 0.18 0.71 -0.75 4.62 4.72 2dmvA3 TRP 34 HB2 -0.05 -0.03 0.06 -0.04 3.23 3.16 2dmvA3 TRP 34 HB3 -0.03 0.08 0.08 -0.04 3.23 3.31 2dmvA3 TRP 34 HD1 -0.03 0.01 0.07 -0.04 7.22 7.22 2dmvA3 TRP 34 HE1 -0.04 0.01 -0.01 -0.04 10.20 10.12 2dmvA3 TRP 34 HE3 0.13 0.20 -0.37 -0.04 7.59 7.51 2dmvA3 TRP 34 HZ2 -0.04 0.00 -0.03 -0.04 7.44 7.33 2dmvA3 TRP 34 HZ3 0.25 -0.03 0.08 -0.04 7.13 7.38 2dmvA3 TRP 34 HH2 0.06 -0.09 -0.01 -0.04 7.19 7.11 2dmvA3 ASP 35 H -0.00 -0.03 -0.13 -0.55 8.40 7.68 2dmvA3 ASP 35 HA -0.14 0.23 0.86 -0.75 4.63 4.83 2dmvA3 ASP 35 HB2 -0.00 0.03 -0.01 -0.04 2.71 2.69 2dmvA3 ASP 35 HB3 -0.02 -0.08 0.10 -0.04 2.70 2.66 2dmvA3 ARG 36 H -0.01 0.08 0.08 -0.55 8.46 8.05 2dmvA3 ARG 36 HA 0.08 0.11 0.38 -0.75 4.34 4.16 2dmvA3 ARG 36 HB2 -0.01 -0.04 0.09 -0.04 1.90 1.90 2dmvA3 ARG 36 HB3 -0.07 0.00 0.13 -0.04 1.80 1.81 2dmvA3 ARG 36 HG2 0.21 -0.01 0.06 -0.04 1.67 1.88 2dmvA3 ARG 36 HG3 0.01 -0.01 0.08 -0.04 1.67 1.71 2dmvA3 ARG 36 HD2 -0.15 0.01 0.10 -0.04 3.22 3.14 2dmvA3 ARG 36 HD3 -0.14 0.09 0.07 -0.04 3.22 3.20 2dmvA3 PRO 37 HA -0.14 0.10 0.39 -0.51 4.44 4.28 2dmvA3 PRO 37 HB2 -0.01 0.02 -0.00 -0.04 2.28 2.25 2dmvA3 PRO 37 HB3 -0.34 0.00 0.08 -0.04 2.02 1.72 2dmvA3 PRO 37 HG2 -0.21 0.04 0.04 -0.04 2.03 1.86 2dmvA3 PRO 37 HG3 -0.80 0.01 0.05 -0.04 2.03 1.26 2dmvA3 PRO 37 HD2 -0.29 0.11 0.24 -0.04 3.68 3.70 2dmvA3 PRO 37 HD3 -0.77 0.15 0.18 -0.04 3.65 3.16 2dmvA3 SER 38 H -0.09 0.14 -0.32 -0.55 8.46 7.65 2dmvA3 SER 38 HA -0.01 0.14 0.45 -0.75 4.49 4.30 2dmvA3 SER 38 HB2 0.01 0.15 0.00 -0.04 3.95 4.07 2dmvA3 SER 38 HB3 -0.02 -0.06 -0.16 -0.04 3.93 3.65 2dmvA3 GLY 39 H -0.01 0.22 0.11 -0.55 8.43 8.21 2dmvA3 GLY 39 HA2 -0.01 0.05 0.32 -0.51 4.01 3.87 2dmvA3 GLY 39 HA3 -0.01 0.14 0.76 -0.51 4.01 4.40 2dmvA3 PRO 40 HA -0.00 0.15 0.43 -0.51 4.44 4.51 2dmvA3 PRO 40 HB2 -0.00 0.00 0.04 -0.04 2.28 2.28 2dmvA3 PRO 40 HB3 -0.00 0.08 0.12 -0.04 2.02 2.18 2dmvA3 PRO 40 HG2 -0.00 -0.14 0.10 -0.04 2.03 1.94 2dmvA3 PRO 40 HG3 -0.00 0.10 0.09 -0.04 2.03 2.19 2dmvA3 PRO 40 HD2 -0.00 0.14 0.26 -0.04 3.68 4.03 2dmvA3 PRO 40 HD3 -0.00 0.17 0.18 -0.04 3.65 3.96 2dmvA3 SER 41 H -0.00 0.06 -0.37 -0.55 8.46 7.59 2dmvA3 SER 41 HA 0.00 0.03 0.18 -0.75 4.49 3.95 2dmvA3 SER 41 HB2 0.00 -0.02 0.07 -0.04 3.95 3.96 2dmvA3 SER 41 HB3 -0.00 0.03 -0.29 -0.04 3.93 3.64 2dmvA3 SER 42 H -0.00 -0.16 -0.44 -0.55 8.46 7.31 2dmvA3 SER 42 HA -0.00 0.25 0.85 -0.75 4.49 4.84 2dmvA3 SER 42 HB2 -0.00 0.11 -0.09 -0.04 3.95 3.93 2dmvA3 SER 42 HB3 -0.00 -0.09 -0.03 -0.04 3.93 3.77 2dmvA3 GLY 43 H 0.00 -0.10 -0.03 -0.55 8.43 7.75 2dmvA3 GLY 43 HA2 0.00 0.12 0.17 -0.51 4.01 3.79 2dmvA3 GLY 43 HA3 0.00 0.03 0.16 -0.51 4.01 3.69