============================================================================= 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 2.918 -5.203 1.830 -99.200 -91.000 TRP6 12 1.020 3.705 -2.985 1.663 -99.200 -91.000 HIS 19 0.900 -1.461 15.943 -0.261 -99.200 -91.000 TYR 23 0.840 -0.310 5.914 3.492 -99.200 -91.000 TYR 24 0.840 -2.030 -1.066 -0.681 -99.200 -91.000 HIS 27 0.900 2.668 -2.577 10.677 -99.200 -91.000 TRP 34 1.040 2.023 7.432 -2.783 -99.200 -91.000 TRP6 34 1.020 0.969 8.729 -1.117 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmvA2 GLY 1 HA2 0.01 -0.06 0.19 -0.51 4.01 3.65 2dmvA2 GLY 1 HA3 0.00 -0.05 0.16 -0.51 4.01 3.62 2dmvA2 SER 2 H 0.01 0.17 0.09 -0.55 8.46 8.19 2dmvA2 SER 2 HA 0.00 0.11 0.96 -0.75 4.49 4.81 2dmvA2 SER 2 HB2 0.00 0.01 -0.06 -0.04 3.95 3.86 2dmvA2 SER 2 HB3 0.00 0.00 0.06 -0.04 3.93 3.96 2dmvA2 SER 3 H 0.00 0.06 0.13 -0.55 8.46 8.11 2dmvA2 SER 3 HA 0.00 0.07 0.40 -0.75 4.49 4.20 2dmvA2 SER 3 HB2 0.00 0.01 0.12 -0.04 3.95 4.04 2dmvA2 SER 3 HB3 0.00 -0.01 0.06 -0.04 3.93 3.95 2dmvA2 GLY 4 H 0.00 0.01 0.15 -0.55 8.43 8.05 2dmvA2 GLY 4 HA2 0.00 -0.07 0.37 -0.51 4.01 3.80 2dmvA2 GLY 4 HA3 0.00 0.17 0.65 -0.51 4.01 4.32 2dmvA2 SER 5 H 0.00 0.02 0.15 -0.55 8.46 8.09 2dmvA2 SER 5 HA 0.00 0.11 0.55 -0.75 4.49 4.40 2dmvA2 SER 5 HB2 -0.00 -0.02 0.08 -0.04 3.95 3.97 2dmvA2 SER 5 HB3 -0.00 0.04 0.14 -0.04 3.93 4.07 2dmvA2 SER 6 H -0.00 0.20 0.22 -0.55 8.46 8.33 2dmvA2 SER 6 HA -0.01 0.09 0.47 -0.75 4.49 4.29 2dmvA2 SER 6 HB2 -0.01 -0.08 0.15 -0.04 3.95 3.97 2dmvA2 SER 6 HB3 -0.00 0.20 -0.09 -0.04 3.93 3.99 2dmvA2 GLY 7 H -0.04 0.22 0.09 -0.55 8.43 8.15 2dmvA2 GLY 7 HA2 -0.05 0.09 0.42 -0.51 4.01 3.96 2dmvA2 GLY 7 HA3 -0.04 0.01 0.40 -0.51 4.01 3.88 2dmvA2 LEU 8 H -0.06 0.23 0.17 -0.55 8.37 8.17 2dmvA2 LEU 8 HA -0.18 0.15 0.70 -0.75 4.35 4.27 2dmvA2 LEU 8 HB2 -0.12 -0.04 -0.08 -0.04 1.64 1.36 2dmvA2 LEU 8 HB3 -0.12 0.05 0.01 -0.04 1.64 1.54 2dmvA2 LEU 8 HG -0.48 0.06 -0.43 -0.04 1.64 0.75 2dmvA2 LEU 8 HD13 -0.61 -0.03 -0.26 -0.04 0.93 -0.01 2dmvA2 LEU 8 HD23 -0.92 -0.02 0.06 -0.04 0.89 -0.03 2dmvA2 PRO 9 HA 0.03 0.10 0.43 -0.51 4.44 4.49 2dmvA2 PRO 9 HB2 0.14 0.09 -0.02 -0.04 2.28 2.45 2dmvA2 PRO 9 HB3 0.04 0.03 0.09 -0.04 2.02 2.14 2dmvA2 PRO 9 HG2 0.29 -0.04 -0.05 -0.04 2.03 2.19 2dmvA2 PRO 9 HG3 -0.02 0.06 0.03 -0.04 2.03 2.07 2dmvA2 PRO 9 HD2 -0.17 0.09 0.20 -0.04 3.68 3.76 2dmvA2 PRO 9 HD3 -0.12 0.17 0.16 -0.04 3.65 3.81 2dmvA2 PRO 10 HA 0.05 0.06 0.51 -0.51 4.44 4.55 2dmvA2 PRO 10 HB2 0.03 0.03 0.08 -0.04 2.28 2.38 2dmvA2 PRO 10 HB3 0.03 0.04 0.14 -0.04 2.02 2.18 2dmvA2 PRO 10 HG2 0.05 0.03 0.18 -0.04 2.03 2.24 2dmvA2 PRO 10 HG3 0.03 0.05 0.12 -0.04 2.03 2.19 2dmvA2 PRO 10 HD2 0.06 0.09 0.21 -0.04 3.68 4.00 2dmvA2 PRO 10 HD3 0.03 0.15 0.21 -0.04 3.65 4.01 2dmvA2 GLY 11 H 0.06 0.25 0.27 -0.55 8.43 8.47 2dmvA2 GLY 11 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 2dmvA2 GLY 11 HA3 -0.05 0.20 0.91 -0.51 4.01 4.57 2dmvA2 TRP 12 H 0.19 0.41 0.05 -0.55 7.97 8.07 2dmvA2 TRP 12 HA -0.02 0.10 0.93 -0.75 4.62 4.87 2dmvA2 TRP 12 HB2 -0.08 0.09 0.02 -0.04 3.23 3.23 2dmvA2 TRP 12 HB3 -0.11 0.09 -0.05 -0.04 3.23 3.11 2dmvA2 TRP 12 HD1 -0.01 0.02 -0.20 -0.04 7.22 6.99 2dmvA2 TRP 12 HE1 0.01 -0.00 -0.06 -0.04 10.20 10.11 2dmvA2 TRP 12 HE3 0.09 -0.03 -0.23 -0.04 7.59 7.38 2dmvA2 TRP 12 HZ2 0.02 -0.03 -0.04 -0.04 7.44 7.35 2dmvA2 TRP 12 HZ3 0.06 0.28 -0.45 -0.04 7.13 6.97 2dmvA2 TRP 12 HH2 0.01 0.00 -0.18 -0.04 7.19 6.98 2dmvA2 GLU 13 H 0.25 0.30 0.24 -0.55 8.60 8.84 2dmvA2 GLU 13 HA 0.10 0.22 0.91 -0.75 4.29 4.77 2dmvA2 GLU 13 HB2 0.03 0.12 0.12 -0.04 2.09 2.32 2dmvA2 GLU 13 HB3 0.07 -0.06 0.05 -0.04 1.99 2.01 2dmvA2 GLU 13 HG2 0.12 0.02 0.02 -0.04 2.34 2.45 2dmvA2 GLU 13 HG3 0.08 -0.09 0.18 -0.04 2.34 2.47 2dmvA2 GLN 14 H 0.06 0.20 0.16 -0.55 8.47 8.34 2dmvA2 GLN 14 HA 0.22 0.21 0.94 -0.75 4.36 4.98 2dmvA2 GLN 14 HB2 0.01 0.00 -0.17 -0.04 2.15 1.95 2dmvA2 GLN 14 HB3 0.03 -0.02 0.10 -0.04 2.02 2.09 2dmvA2 GLN 14 HG2 0.10 0.03 -0.13 -0.04 2.40 2.37 2dmvA2 GLN 14 HG3 0.30 0.04 -0.06 -0.04 2.39 2.63 2dmvA2 GLN 14 HE21 0.09 0.01 -0.08 -0.04 6.97 6.94 2dmvA2 GLN 14 HE22 0.05 -0.01 -0.06 -0.04 7.69 7.64 2dmvA2 ARG 15 H -0.20 0.75 0.34 -0.55 8.46 8.81 2dmvA2 ARG 15 HA -0.13 0.14 0.79 -0.75 4.34 4.39 2dmvA2 ARG 15 HB2 -0.70 0.04 -0.07 -0.04 1.90 1.12 2dmvA2 ARG 15 HB3 -0.18 -0.02 0.11 -0.04 1.80 1.67 2dmvA2 ARG 15 HG2 -0.03 0.15 -0.13 -0.04 1.67 1.61 2dmvA2 ARG 15 HG3 -0.04 -0.14 -0.47 -0.04 1.67 0.97 2dmvA2 ARG 15 HD2 0.09 -0.00 -0.11 -0.04 3.22 3.15 2dmvA2 ARG 15 HD3 0.04 0.02 -0.04 -0.04 3.22 3.20 2dmvA2 VAL 16 H -0.14 0.22 0.18 -0.55 8.24 7.96 2dmvA2 VAL 16 HA -0.04 0.19 0.86 -0.75 4.13 4.39 2dmvA2 VAL 16 HB 0.03 0.02 -0.02 -0.04 2.12 2.11 2dmvA2 VAL 16 HG13 0.12 0.07 -0.22 -0.04 0.97 0.90 2dmvA2 VAL 16 HG23 -0.01 0.05 -0.28 -0.04 0.95 0.67 2dmvA2 ASP 17 H 0.42 0.21 0.07 -0.55 8.40 8.55 2dmvA2 ASP 17 HA 0.29 0.25 0.73 -0.75 4.63 5.15 2dmvA2 ASP 17 HB2 0.64 0.08 0.16 -0.04 2.71 3.54 2dmvA2 ASP 17 HB3 0.33 -0.15 0.19 -0.04 2.70 3.03 2dmvA2 GLN 18 H 0.09 0.20 0.15 -0.55 8.47 8.37 2dmvA2 GLN 18 HA 0.02 0.19 0.48 -0.75 4.36 4.29 2dmvA2 GLN 18 HB2 -0.08 0.06 0.14 -0.04 2.15 2.23 2dmvA2 GLN 18 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 2dmvA2 GLN 18 HG2 -0.14 -0.09 0.06 -0.04 2.40 2.18 2dmvA2 GLN 18 HG3 -0.44 0.05 -0.21 -0.04 2.39 1.74 2dmvA2 GLN 18 HE21 -0.03 -0.03 0.01 -0.04 6.97 6.89 2dmvA2 GLN 18 HE22 -0.02 0.02 0.00 -0.04 7.69 7.65 2dmvA2 HIS 19 H 0.15 -0.10 -0.46 -0.55 8.41 7.45 2dmvA2 HIS 19 HA 0.01 0.24 0.71 -0.75 4.63 4.83 2dmvA2 HIS 19 HB2 0.02 -0.10 0.05 -0.04 3.26 3.19 2dmvA2 HIS 19 HB3 -0.07 0.07 0.00 -0.04 3.20 3.16 2dmvA2 HIS 19 HD2 0.09 -0.03 -0.00 -0.04 6.97 6.98 2dmvA2 HIS 19 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.70 2dmvA2 GLY 20 H 0.16 0.04 -0.21 -0.55 8.43 7.87 2dmvA2 GLY 20 HA2 0.08 0.07 0.21 -0.51 4.01 3.87 2dmvA2 GLY 20 HA3 0.06 0.24 0.76 -0.51 4.01 4.56 2dmvA2 ARG 21 H 0.19 -0.11 -0.05 -0.55 8.46 7.94 2dmvA2 ARG 21 HA 0.06 0.21 0.85 -0.75 4.34 4.72 2dmvA2 ARG 21 HB2 -0.26 -0.13 0.12 -0.04 1.90 1.59 2dmvA2 ARG 21 HB3 -0.20 0.12 0.01 -0.04 1.80 1.69 2dmvA2 ARG 21 HG2 -0.19 0.10 -0.10 -0.04 1.67 1.45 2dmvA2 ARG 21 HG3 -0.24 -0.05 -0.18 -0.04 1.67 1.17 2dmvA2 ARG 21 HD2 -1.19 -0.05 -0.02 -0.04 3.22 1.92 2dmvA2 ARG 21 HD3 -0.68 0.04 -0.01 -0.04 3.22 2.53 2dmvA2 VAL 22 H 0.13 0.20 0.17 -0.55 8.24 8.19 2dmvA2 VAL 22 HA 0.08 0.04 0.55 -0.75 4.13 4.04 2dmvA2 VAL 22 HB 0.05 0.02 0.15 -0.04 2.12 2.30 2dmvA2 VAL 22 HG13 0.02 0.03 -0.05 -0.04 0.97 0.92 2dmvA2 VAL 22 HG23 0.05 -0.02 0.01 -0.04 0.95 0.96 2dmvA2 TYR 23 H -0.26 0.77 0.47 -0.55 8.29 8.71 2dmvA2 TYR 23 HA -0.33 0.24 0.88 -0.75 4.56 4.60 2dmvA2 TYR 23 HB2 -0.53 -0.02 -0.30 -0.04 3.06 2.17 2dmvA2 TYR 23 HB3 -0.40 0.01 -0.30 -0.04 2.98 2.25 2dmvA2 TYR 23 HD2 -0.02 0.18 -0.30 -0.04 7.15 6.96 2dmvA2 TYR 23 HE2 -0.00 -0.06 -0.40 -0.04 6.85 6.35 2dmvA2 TYR 24 H -0.21 0.71 0.30 -0.55 8.29 8.54 2dmvA2 TYR 24 HA 0.09 0.18 0.89 -0.75 4.56 4.98 2dmvA2 TYR 24 HB2 -0.21 -0.05 0.04 -0.04 3.06 2.80 2dmvA2 TYR 24 HB3 0.32 0.04 0.14 -0.04 2.98 3.45 2dmvA2 TYR 24 HD2 -0.28 -0.01 -0.14 -0.04 7.15 6.67 2dmvA2 TYR 24 HE2 -0.10 -0.07 -0.15 -0.04 6.85 6.49 2dmvA2 VAL 25 H 0.40 0.24 0.14 -0.55 8.24 8.46 2dmvA2 VAL 25 HA 0.17 0.35 1.03 -0.75 4.13 4.92 2dmvA2 VAL 25 HB -0.08 -0.07 0.04 -0.04 2.12 1.98 2dmvA2 VAL 25 HG13 -0.17 0.01 -0.17 -0.04 0.97 0.60 2dmvA2 VAL 25 HG23 0.23 0.04 -0.32 -0.04 0.95 0.86 2dmvA2 ASP 26 H -0.56 0.50 0.27 -0.55 8.40 8.06 2dmvA2 ASP 26 HA -0.94 0.35 1.00 -0.75 4.63 4.29 2dmvA2 ASP 26 HB2 -2.74 0.14 0.14 -0.04 2.71 0.20 2dmvA2 ASP 26 HB3 -0.77 -0.27 0.22 -0.04 2.70 1.84 2dmvA2 HIS 27 H -0.30 0.53 0.35 -0.55 8.41 8.44 2dmvA2 HIS 27 HA -0.14 0.16 0.62 -0.75 4.63 4.52 2dmvA2 HIS 27 HB2 -0.12 0.03 0.12 -0.04 3.26 3.25 2dmvA2 HIS 27 HB3 -0.08 0.03 0.11 -0.04 3.20 3.21 2dmvA2 HIS 27 HD2 -0.06 0.02 -0.04 -0.04 6.97 6.84 2dmvA2 HIS 27 HE1 -0.02 -0.00 -0.05 -0.04 7.75 7.64 2dmvA2 VAL 28 H -0.24 0.03 -0.02 -0.55 8.24 7.46 2dmvA2 VAL 28 HA -0.06 0.24 0.79 -0.75 4.13 4.35 2dmvA2 VAL 28 HB -0.15 -0.01 0.04 -0.04 2.12 1.96 2dmvA2 VAL 28 HG13 -0.05 0.02 0.03 -0.04 0.97 0.93 2dmvA2 VAL 28 HG23 -0.07 0.01 -0.01 -0.04 0.95 0.84 2dmvA2 GLU 29 H -0.29 -0.16 -0.13 -0.55 8.60 7.48 2dmvA2 GLU 29 HA -0.09 0.27 0.84 -0.75 4.29 4.55 2dmvA2 GLU 29 HB2 -0.30 -0.10 0.05 -0.04 2.09 1.69 2dmvA2 GLU 29 HB3 -0.07 0.05 -0.02 -0.04 1.99 1.91 2dmvA2 GLU 29 HG2 -0.12 -0.07 -0.18 -0.04 2.34 1.92 2dmvA2 GLU 29 HG3 -0.01 -0.00 -0.04 -0.04 2.34 2.25 2dmvA2 LYS 30 H -0.24 0.04 -0.10 -0.55 8.42 7.56 2dmvA2 LYS 30 HA -0.15 0.16 0.37 -0.75 4.32 3.94 2dmvA2 LYS 30 HB2 -0.07 -0.01 -0.32 -0.04 1.87 1.43 2dmvA2 LYS 30 HB3 -0.06 0.16 0.22 -0.04 1.79 2.07 2dmvA2 LYS 30 HG2 -0.04 -0.02 0.03 -0.04 1.46 1.39 2dmvA2 LYS 30 HG3 -0.06 -0.04 0.07 -0.04 1.46 1.40 2dmvA2 LYS 30 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.56 2dmvA2 LYS 30 HD3 -0.07 0.04 0.02 -0.04 1.68 1.63 2dmvA2 LYS 30 HE2 -0.03 0.07 -0.07 -0.04 2.99 2.91 2dmvA2 LYS 30 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 2dmvA2 ARG 31 H -0.23 0.02 0.10 -0.55 8.46 7.80 2dmvA2 ARG 31 HA -0.03 0.22 0.90 -0.75 4.34 4.68 2dmvA2 ARG 31 HB2 0.11 0.04 -0.06 -0.04 1.90 1.96 2dmvA2 ARG 31 HB3 0.02 0.13 -0.14 -0.04 1.80 1.76 2dmvA2 ARG 31 HG2 -0.09 -0.09 -0.16 -0.04 1.67 1.28 2dmvA2 ARG 31 HG3 0.07 -0.08 -0.01 -0.04 1.67 1.62 2dmvA2 ARG 31 HD2 0.15 0.06 -0.07 -0.04 3.22 3.32 2dmvA2 ARG 31 HD3 0.38 -0.04 -0.05 -0.04 3.22 3.47 2dmvA2 THR 32 H -0.03 0.20 0.15 -0.55 8.28 8.06 2dmvA2 THR 32 HA 0.08 0.36 1.08 -0.75 4.39 5.16 2dmvA2 THR 32 HB -0.45 0.01 -0.08 -0.04 4.32 3.75 2dmvA2 THR 32 HG23 -0.13 0.00 -0.16 -0.04 1.22 0.89 2dmvA2 THR 33 H 0.03 0.56 0.25 -0.55 8.28 8.57 2dmvA2 THR 33 HA -0.26 0.08 0.80 -0.75 4.39 4.26 2dmvA2 THR 33 HB 0.00 -0.00 -0.16 -0.04 4.32 4.12 2dmvA2 THR 33 HG23 -0.11 -0.02 -0.09 -0.04 1.22 0.96 2dmvA2 TRP 34 H -0.14 0.13 0.16 -0.55 7.97 7.57 2dmvA2 TRP 34 HA -0.03 0.16 0.71 -0.75 4.62 4.71 2dmvA2 TRP 34 HB2 -0.06 -0.05 0.06 -0.04 3.23 3.14 2dmvA2 TRP 34 HB3 -0.04 0.10 0.10 -0.04 3.23 3.35 2dmvA2 TRP 34 HD1 -0.04 -0.00 0.07 -0.04 7.22 7.21 2dmvA2 TRP 34 HE1 -0.05 0.01 -0.00 -0.04 10.20 10.12 2dmvA2 TRP 34 HE3 0.12 0.23 -0.34 -0.04 7.59 7.57 2dmvA2 TRP 34 HZ2 -0.07 0.00 -0.03 -0.04 7.44 7.31 2dmvA2 TRP 34 HZ3 0.19 -0.04 0.07 -0.04 7.13 7.31 2dmvA2 TRP 34 HH2 0.00 -0.08 -0.01 -0.04 7.19 7.06 2dmvA2 ASP 35 H -0.01 -0.05 -0.17 -0.55 8.40 7.62 2dmvA2 ASP 35 HA -0.17 0.25 0.88 -0.75 4.63 4.84 2dmvA2 ASP 35 HB2 0.02 -0.06 -0.03 -0.04 2.71 2.60 2dmvA2 ASP 35 HB3 -0.02 0.11 -0.04 -0.04 2.70 2.71 2dmvA2 ARG 36 H -0.01 0.06 0.12 -0.55 8.46 8.08 2dmvA2 ARG 36 HA 0.06 0.04 0.36 -0.75 4.34 4.05 2dmvA2 ARG 36 HB2 -0.01 -0.07 0.14 -0.04 1.90 1.92 2dmvA2 ARG 36 HB3 -0.08 0.13 0.05 -0.04 1.80 1.86 2dmvA2 ARG 36 HG2 -0.07 -0.00 0.09 -0.04 1.67 1.65 2dmvA2 ARG 36 HG3 0.19 -0.04 0.07 -0.04 1.67 1.86 2dmvA2 ARG 36 HD2 -0.02 0.02 0.04 -0.04 3.22 3.22 2dmvA2 ARG 36 HD3 0.00 -0.01 0.05 -0.04 3.22 3.21 2dmvA2 PRO 37 HA -0.14 0.03 0.34 -0.51 4.44 4.16 2dmvA2 PRO 37 HB2 0.03 -0.01 0.06 -0.04 2.28 2.31 2dmvA2 PRO 37 HB3 -0.26 -0.01 0.08 -0.04 2.02 1.79 2dmvA2 PRO 37 HG2 -0.19 0.07 -0.04 -0.04 2.03 1.83 2dmvA2 PRO 37 HG3 -0.73 0.01 0.02 -0.04 2.03 1.29 2dmvA2 PRO 37 HD2 -0.31 0.10 0.18 -0.04 3.68 3.61 2dmvA2 PRO 37 HD3 -0.88 0.12 0.15 -0.04 3.65 3.00 2dmvA2 SER 38 H 0.04 0.04 0.11 -0.55 8.46 8.10 2dmvA2 SER 38 HA 0.03 -0.05 0.32 -0.75 4.49 4.04 2dmvA2 SER 38 HB2 0.02 -0.10 -0.15 -0.04 3.95 3.68 2dmvA2 SER 38 HB3 -0.01 0.25 0.13 -0.04 3.93 4.26 2dmvA2 GLY 39 H 0.02 -0.09 -0.12 -0.55 8.43 7.69 2dmvA2 GLY 39 HA2 0.01 -0.05 0.27 -0.51 4.01 3.74 2dmvA2 GLY 39 HA3 0.01 0.09 0.32 -0.51 4.01 3.92 2dmvA2 PRO 40 HA -0.00 0.03 0.39 -0.51 4.44 4.35 2dmvA2 PRO 40 HB2 0.00 -0.03 -0.11 -0.04 2.28 2.10 2dmvA2 PRO 40 HB3 0.01 -0.00 0.03 -0.04 2.02 2.02 2dmvA2 PRO 40 HG2 0.01 0.06 0.09 -0.04 2.03 2.14 2dmvA2 PRO 40 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 2dmvA2 PRO 40 HD2 0.01 0.11 0.17 -0.04 3.68 3.93 2dmvA2 PRO 40 HD3 0.02 0.07 0.12 -0.04 3.65 3.82 2dmvA2 SER 41 H -0.01 0.12 0.16 -0.55 8.46 8.19 2dmvA2 SER 41 HA -0.00 0.16 0.53 -0.75 4.49 4.42 2dmvA2 SER 41 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.98 2dmvA2 SER 41 HB3 -0.01 0.09 0.09 -0.04 3.93 4.06 2dmvA2 SER 42 H -0.00 0.00 -0.16 -0.55 8.46 7.75 2dmvA2 SER 42 HA -0.00 0.03 0.38 -0.75 4.49 4.15 2dmvA2 SER 42 HB2 -0.00 0.03 0.01 -0.04 3.95 3.94 2dmvA2 SER 42 HB3 -0.00 0.21 -0.07 -0.04 3.93 4.03 2dmvA2 GLY 43 H -0.00 0.16 -0.03 -0.55 8.43 8.01 2dmvA2 GLY 43 HA2 -0.01 0.28 0.74 -0.51 4.01 4.51 2dmvA2 GLY 43 HA3 -0.01 0.03 0.14 -0.51 4.01 3.66