============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 9 0.900 6.633 4.269 -3.351 -99.200 -91.000 PHE 18 1.000 11.003 -2.273 4.864 -99.200 -91.000 HIS 27 0.900 8.763 -5.895 3.101 -99.200 -91.000 HIS 31 0.900 4.633 -8.859 1.520 -99.200 -91.000 TYR 37 0.840 -8.240 -18.277 -10.777 -99.200 -91.000 TYR 44 0.840 -5.257 -21.376 -1.591 -99.200 -91.000 HIS 55 0.900 -9.580 -22.156 0.817 -99.200 -91.000 HIS 59 0.900 -13.801 -21.042 3.578 -99.200 -91.000 PHE 65 1.000 -32.510 -17.993 -3.463 -99.200 -91.000 TYR 72 0.840 -24.332 -11.139 -4.741 -99.200 -91.000 HIS 83 0.900 -26.719 -8.628 -7.467 -99.200 -91.000 HIS 87 0.900 -26.381 -6.792 -12.593 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmdA1 GLY 1 HA2 0.00 -0.05 0.18 -0.51 4.01 3.63 2dmdA1 GLY 1 HA3 0.00 -0.02 0.12 -0.51 4.01 3.60 2dmdA1 SER 2 H 0.00 0.19 0.09 -0.55 8.46 8.19 2dmdA1 SER 2 HA 0.00 0.15 0.90 -0.75 4.49 4.79 2dmdA1 SER 2 HB2 0.00 -0.00 0.03 -0.04 3.95 3.94 2dmdA1 SER 2 HB3 0.00 -0.06 -0.05 -0.04 3.93 3.78 2dmdA1 SER 3 H 0.00 0.12 0.14 -0.55 8.46 8.17 2dmdA1 SER 3 HA 0.00 0.16 0.72 -0.75 4.49 4.62 2dmdA1 SER 3 HB2 0.00 -0.03 0.16 -0.04 3.95 4.04 2dmdA1 SER 3 HB3 0.00 0.05 0.05 -0.04 3.93 3.98 2dmdA1 GLY 4 H 0.00 -0.04 0.07 -0.55 8.43 7.92 2dmdA1 GLY 4 HA2 0.00 -0.02 0.34 -0.51 4.01 3.82 2dmdA1 GLY 4 HA3 0.00 0.25 0.79 -0.51 4.01 4.54 2dmdA1 SER 5 H 0.00 0.21 0.18 -0.55 8.46 8.31 2dmdA1 SER 5 HA 0.01 0.19 0.86 -0.75 4.49 4.79 2dmdA1 SER 5 HB2 0.02 -0.02 0.04 -0.04 3.95 3.94 2dmdA1 SER 5 HB3 0.02 0.05 0.05 -0.04 3.93 4.01 2dmdA1 SER 6 H 0.01 0.28 0.21 -0.55 8.46 8.42 2dmdA1 SER 6 HA -0.01 0.14 0.61 -0.75 4.49 4.48 2dmdA1 SER 6 HB2 -0.02 -0.04 0.15 -0.04 3.95 3.99 2dmdA1 SER 6 HB3 -0.01 0.07 -0.25 -0.04 3.93 3.70 2dmdA1 GLY 7 H -0.01 0.22 0.20 -0.55 8.43 8.29 2dmdA1 GLY 7 HA2 0.03 0.02 0.34 -0.51 4.01 3.89 2dmdA1 GLY 7 HA3 0.06 0.16 0.56 -0.51 4.01 4.28 2dmdA1 PRO 8 HA 0.08 0.06 0.51 -0.51 4.44 4.57 2dmdA1 PRO 8 HB2 0.05 -0.01 -0.05 -0.04 2.28 2.23 2dmdA1 PRO 8 HB3 0.04 0.02 0.10 -0.04 2.02 2.13 2dmdA1 PRO 8 HG2 0.04 0.04 0.11 -0.04 2.03 2.18 2dmdA1 PRO 8 HG3 0.03 0.05 0.09 -0.04 2.03 2.15 2dmdA1 PRO 8 HD2 0.05 0.15 0.25 -0.04 3.68 4.09 2dmdA1 PRO 8 HD3 0.04 0.12 0.19 -0.04 3.65 3.96 2dmdA1 HIS 9 H 0.16 0.24 0.16 -0.55 8.41 8.43 2dmdA1 HIS 9 HA 0.02 0.18 0.94 -0.75 4.63 5.02 2dmdA1 HIS 9 HB2 0.03 -0.01 0.16 -0.04 3.26 3.39 2dmdA1 HIS 9 HB3 0.03 -0.02 0.05 -0.04 3.20 3.21 2dmdA1 HIS 9 HD2 0.01 0.16 -0.70 -0.04 6.97 6.41 2dmdA1 HIS 9 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 2dmdA1 LYS 10 H 0.02 0.21 0.05 -0.55 8.42 8.14 2dmdA1 LYS 10 HA 0.07 0.04 0.79 -0.75 4.32 4.47 2dmdA1 LYS 10 HB2 -0.00 -0.00 -0.08 -0.04 1.87 1.74 2dmdA1 LYS 10 HB3 0.01 0.03 0.01 -0.04 1.79 1.80 2dmdA1 LYS 10 HG2 -0.01 0.00 0.03 -0.04 1.46 1.44 2dmdA1 LYS 10 HG3 -0.00 -0.06 -0.39 -0.04 1.46 0.96 2dmdA1 LYS 10 HD2 -0.01 0.01 -0.10 -0.04 1.69 1.55 2dmdA1 LYS 10 HD3 -0.01 0.05 -0.04 -0.04 1.68 1.64 2dmdA1 LYS 10 HE2 -0.01 -0.04 -0.12 -0.04 2.99 2.77 2dmdA1 LYS 10 HE3 -0.01 0.06 -0.07 -0.04 2.99 2.92 2dmdA1 CYS 11 H 0.07 0.65 0.20 -0.55 8.50 8.87 2dmdA1 CYS 11 HA 0.05 0.17 0.50 -0.75 4.58 4.55 2dmdA1 CYS 11 HB2 0.03 0.18 0.22 -0.04 2.97 3.35 2dmdA1 CYS 11 HB3 0.07 -0.34 0.33 -0.04 2.97 2.99 2dmdA1 GLU 12 H -0.00 0.75 -0.41 -0.55 8.60 8.39 2dmdA1 GLU 12 HA -0.01 0.02 0.16 -0.75 4.29 3.71 2dmdA1 GLU 12 HB2 -0.02 0.07 -0.06 -0.04 2.09 2.04 2dmdA1 GLU 12 HB3 -0.02 0.00 0.04 -0.04 1.99 1.97 2dmdA1 GLU 12 HG2 -0.03 0.11 0.09 -0.04 2.34 2.47 2dmdA1 GLU 12 HG3 -0.02 -0.07 -0.05 -0.04 2.34 2.15 2dmdA1 VAL 13 H -0.02 0.02 -0.52 -0.55 8.24 7.17 2dmdA1 VAL 13 HA -0.07 0.06 0.29 -0.75 4.13 3.65 2dmdA1 VAL 13 HB -0.26 0.06 -0.02 -0.04 2.12 1.86 2dmdA1 VAL 13 HG13 -0.03 0.00 0.01 -0.04 0.97 0.91 2dmdA1 VAL 13 HG23 -0.12 -0.01 -0.04 -0.04 0.95 0.74 2dmdA1 CYS 14 H -0.02 0.34 -0.15 -0.55 8.50 8.12 2dmdA1 CYS 14 HA -0.03 0.23 0.95 -0.75 4.58 4.98 2dmdA1 CYS 14 HB2 0.11 0.01 -0.01 -0.04 2.97 3.03 2dmdA1 CYS 14 HB3 -0.04 0.01 -0.04 -0.04 2.97 2.86 2dmdA1 GLY 15 H 0.04 0.37 0.09 -0.55 8.43 8.38 2dmdA1 GLY 15 HA2 0.00 -0.04 0.08 -0.51 4.01 3.54 2dmdA1 GLY 15 HA3 0.01 0.26 0.89 -0.51 4.01 4.66 2dmdA1 LYS 16 H 0.04 0.07 0.05 -0.55 8.42 8.02 2dmdA1 LYS 16 HA -0.09 0.23 0.90 -0.75 4.32 4.60 2dmdA1 LYS 16 HB2 0.14 0.03 -0.02 -0.04 1.87 1.99 2dmdA1 LYS 16 HB3 0.01 -0.06 0.10 -0.04 1.79 1.80 2dmdA1 LYS 16 HG2 0.22 -0.00 -0.05 -0.04 1.46 1.59 2dmdA1 LYS 16 HG3 -0.52 0.06 -0.08 -0.04 1.46 0.88 2dmdA1 LYS 16 HD2 -0.04 0.06 0.00 -0.04 1.69 1.67 2dmdA1 LYS 16 HD3 0.12 0.01 -0.07 -0.04 1.68 1.70 2dmdA1 LYS 16 HE2 -0.12 -0.00 -0.00 -0.04 2.99 2.82 2dmdA1 LYS 16 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 2dmdA1 CYS 17 H -0.19 0.25 0.09 -0.55 8.50 8.12 2dmdA1 CYS 17 HA -0.06 -0.04 0.53 -0.75 4.58 4.25 2dmdA1 CYS 17 HB2 -0.08 0.00 -0.04 -0.04 2.97 2.81 2dmdA1 CYS 17 HB3 -0.08 0.05 0.03 -0.04 2.97 2.94 2dmdA1 PHE 18 H 0.07 0.22 0.17 -0.55 8.34 8.24 2dmdA1 PHE 18 HA -0.02 0.11 0.89 -0.75 4.62 4.84 2dmdA1 PHE 18 HB2 -0.06 0.11 0.14 -0.04 3.15 3.30 2dmdA1 PHE 18 HB3 -0.02 -0.06 -0.04 -0.04 3.06 2.90 2dmdA1 PHE 18 HD2 -0.16 -0.02 -0.04 -0.04 7.28 7.03 2dmdA1 PHE 18 HE2 -0.38 0.00 -0.05 -0.04 7.38 6.91 2dmdA1 PHE 18 HZ 0.17 0.03 -0.05 -0.04 7.32 7.43 2dmdA1 SER 19 H 0.09 0.15 0.11 -0.55 8.46 8.27 2dmdA1 SER 19 HA 0.06 0.14 0.67 -0.75 4.49 4.61 2dmdA1 SER 19 HB2 0.04 -0.03 0.12 -0.04 3.95 4.05 2dmdA1 SER 19 HB3 0.03 0.04 0.03 -0.04 3.93 3.99 2dmdA1 ARG 20 H 0.11 0.05 0.08 -0.55 8.46 8.15 2dmdA1 ARG 20 HA 0.03 0.14 0.58 -0.75 4.34 4.33 2dmdA1 ARG 20 HB2 0.09 0.02 0.22 -0.04 1.90 2.18 2dmdA1 ARG 20 HB3 0.04 -0.12 0.08 -0.04 1.80 1.76 2dmdA1 ARG 20 HG2 0.04 0.01 0.05 -0.04 1.67 1.73 2dmdA1 ARG 20 HG3 0.04 0.07 0.06 -0.04 1.67 1.79 2dmdA1 ARG 20 HD2 0.02 -0.05 0.05 -0.04 3.22 3.20 2dmdA1 ARG 20 HD3 0.02 0.03 0.05 -0.04 3.22 3.28 2dmdA1 LYS 21 H -0.00 0.30 0.27 -0.55 8.42 8.43 2dmdA1 LYS 21 HA -0.02 0.10 0.33 -0.75 4.32 3.99 2dmdA1 LYS 21 HB2 -0.06 0.11 0.18 -0.04 1.87 2.06 2dmdA1 LYS 21 HB3 -0.03 -0.03 0.12 -0.04 1.79 1.81 2dmdA1 LYS 21 HG2 -0.04 0.00 -0.14 -0.04 1.46 1.24 2dmdA1 LYS 21 HG3 -0.06 -0.01 0.08 -0.04 1.46 1.43 2dmdA1 LYS 21 HD2 -0.09 0.03 0.02 -0.04 1.69 1.61 2dmdA1 LYS 21 HD3 -0.11 0.03 0.06 -0.04 1.68 1.61 2dmdA1 LYS 21 HE2 -0.05 0.04 0.02 -0.04 2.99 2.96 2dmdA1 LYS 21 HE3 -0.04 -0.04 0.02 -0.04 2.99 2.89 2dmdA1 ASP 22 H -0.01 0.05 -0.31 -0.55 8.40 7.58 2dmdA1 ASP 22 HA -0.02 0.11 0.34 -0.75 4.63 4.31 2dmdA1 ASP 22 HB2 -0.01 0.07 -0.07 -0.04 2.71 2.66 2dmdA1 ASP 22 HB3 -0.01 0.05 0.06 -0.04 2.70 2.76 2dmdA1 LYS 23 H -0.01 0.15 -0.29 -0.55 8.42 7.70 2dmdA1 LYS 23 HA -0.08 0.09 0.41 -0.75 4.32 3.98 2dmdA1 LYS 23 HB2 0.02 0.09 0.19 -0.04 1.87 2.13 2dmdA1 LYS 23 HB3 -0.18 0.03 0.02 -0.04 1.79 1.61 2dmdA1 LYS 23 HG2 0.03 -0.07 0.04 -0.04 1.46 1.43 2dmdA1 LYS 23 HG3 0.14 -0.07 0.09 -0.04 1.46 1.58 2dmdA1 LYS 23 HD2 0.10 0.01 0.02 -0.04 1.69 1.78 2dmdA1 LYS 23 HD3 0.14 0.03 0.02 -0.04 1.68 1.83 2dmdA1 LYS 23 HE2 -0.01 0.02 0.01 -0.04 2.99 2.98 2dmdA1 LYS 23 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.86 2dmdA1 LEU 24 H -0.16 0.36 -0.05 -0.55 8.37 7.97 2dmdA1 LEU 24 HA -0.44 0.00 0.38 -0.75 4.35 3.53 2dmdA1 LEU 24 HB2 -0.05 0.02 0.08 -0.04 1.64 1.65 2dmdA1 LEU 24 HB3 -0.03 0.04 0.11 -0.04 1.64 1.73 2dmdA1 LEU 24 HG 0.08 0.08 -0.06 -0.04 1.64 1.70 2dmdA1 LEU 24 HD13 0.04 -0.01 -0.34 -0.04 0.93 0.58 2dmdA1 LEU 24 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.78 2dmdA1 LYS 25 H -0.05 0.60 -0.09 -0.55 8.42 8.32 2dmdA1 LYS 25 HA -0.01 -0.01 0.31 -0.75 4.32 3.85 2dmdA1 LYS 25 HB2 -0.02 0.02 0.10 -0.04 1.87 1.93 2dmdA1 LYS 25 HB3 -0.03 0.13 0.06 -0.04 1.79 1.90 2dmdA1 LYS 25 HG2 -0.02 0.02 -0.16 -0.04 1.46 1.26 2dmdA1 LYS 25 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.44 2dmdA1 LYS 25 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 2dmdA1 LYS 25 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 2dmdA1 LYS 25 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2dmdA1 LYS 25 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.91 2dmdA1 THR 26 H -0.08 0.30 -0.72 -0.55 8.28 7.24 2dmdA1 THR 26 HA -0.05 0.09 0.75 -0.75 4.39 4.44 2dmdA1 THR 26 HB -0.07 0.09 0.12 -0.04 4.32 4.41 2dmdA1 THR 26 HG23 -0.05 -0.03 0.02 -0.04 1.22 1.12 2dmdA1 HIS 27 H -0.11 0.52 0.25 -0.55 8.41 8.52 2dmdA1 HIS 27 HA -0.19 -0.01 0.37 -0.75 4.63 4.05 2dmdA1 HIS 27 HB2 -0.69 -0.02 0.04 -0.04 3.26 2.54 2dmdA1 HIS 27 HB3 -0.30 0.03 0.18 -0.04 3.20 3.07 2dmdA1 HIS 27 HD2 -0.00 -0.00 -0.01 -0.04 6.97 6.91 2dmdA1 HIS 27 HE1 0.43 -0.02 -0.01 -0.04 7.75 8.11 2dmdA1 MET 28 H 0.01 0.51 -0.40 -0.55 8.47 8.05 2dmdA1 MET 28 HA 0.07 -0.05 0.34 -0.75 4.52 4.13 2dmdA1 MET 28 HB2 0.01 0.16 -0.05 -0.04 2.15 2.23 2dmdA1 MET 28 HB3 0.04 0.05 -0.06 -0.04 2.03 2.01 2dmdA1 MET 28 HG2 0.10 -0.06 -0.06 -0.04 2.63 2.57 2dmdA1 MET 28 HG3 0.05 0.01 -0.07 -0.04 2.56 2.51 2dmdA1 MET 28 HE3 0.21 -0.03 -0.03 -0.04 2.10 2.21 2dmdA1 ARG 29 H -0.08 0.51 -0.39 -0.55 8.46 7.95 2dmdA1 ARG 29 HA -0.05 -0.03 0.24 -0.75 4.34 3.74 2dmdA1 ARG 29 HB2 -0.06 -0.09 0.07 -0.04 1.90 1.77 2dmdA1 ARG 29 HB3 -0.07 0.10 0.20 -0.04 1.80 1.99 2dmdA1 ARG 29 HG2 -0.16 0.12 0.00 -0.04 1.67 1.59 2dmdA1 ARG 29 HG3 -0.13 -0.01 -0.32 -0.04 1.67 1.17 2dmdA1 ARG 29 HD2 -0.07 -0.02 -0.01 -0.04 3.22 3.08 2dmdA1 ARG 29 HD3 -0.09 -0.07 -0.06 -0.04 3.22 2.96 2dmdA1 CYS 30 H -0.29 0.36 -0.63 -0.55 8.50 7.40 2dmdA1 CYS 30 HA -0.15 0.02 0.51 -0.75 4.58 4.21 2dmdA1 CYS 30 HB2 -0.73 0.09 0.14 -0.04 2.97 2.43 2dmdA1 CYS 30 HB3 -0.32 -0.05 0.00 -0.04 2.97 2.56 2dmdA1 HIS 31 H -0.43 0.16 0.02 -0.55 8.41 7.61 2dmdA1 HIS 31 HA -0.00 0.07 0.59 -0.75 4.63 4.53 2dmdA1 HIS 31 HB2 0.03 -0.02 0.25 -0.04 3.26 3.48 2dmdA1 HIS 31 HB3 0.02 -0.01 0.09 -0.04 3.20 3.26 2dmdA1 HIS 31 HD2 0.17 -0.06 -0.01 -0.04 6.97 7.02 2dmdA1 HIS 31 HE1 0.06 0.01 -0.06 -0.04 7.75 7.72 2dmdA1 THR 32 H 0.03 0.49 -0.10 -0.55 8.28 8.15 2dmdA1 THR 32 HA 0.03 0.12 0.84 -0.75 4.39 4.63 2dmdA1 THR 32 HB 0.00 -0.10 0.09 -0.04 4.32 4.27 2dmdA1 THR 32 HG23 -0.01 0.02 -0.23 -0.04 1.22 0.96 2dmdA1 GLY 33 H 0.03 0.25 -0.23 -0.55 8.43 7.94 2dmdA1 GLY 33 HA2 0.00 0.12 0.68 -0.51 4.01 4.31 2dmdA1 GLY 33 HA3 0.01 0.05 0.29 -0.51 4.01 3.85 2dmdA1 VAL 34 H -0.01 0.19 -0.07 -0.55 8.24 7.80 2dmdA1 VAL 34 HA -0.02 0.21 0.68 -0.75 4.13 4.24 2dmdA1 VAL 34 HB -0.02 0.02 0.12 -0.04 2.12 2.20 2dmdA1 VAL 34 HG13 -0.00 -0.00 -0.09 -0.04 0.97 0.83 2dmdA1 VAL 34 HG23 -0.01 -0.01 0.06 -0.04 0.95 0.95 2dmdA1 LYS 35 H -0.04 0.35 -0.48 -0.55 8.42 7.69 2dmdA1 LYS 35 HA -0.07 0.22 0.87 -0.75 4.32 4.59 2dmdA1 LYS 35 HB2 -0.05 -0.02 -0.08 -0.04 1.87 1.68 2dmdA1 LYS 35 HB3 -0.03 0.11 -0.05 -0.04 1.79 1.78 2dmdA1 LYS 35 HG2 0.01 -0.04 -0.62 -0.04 1.46 0.77 2dmdA1 LYS 35 HG3 0.01 0.05 -0.09 -0.04 1.46 1.39 2dmdA1 LYS 35 HD2 -0.01 -0.17 -0.38 -0.04 1.69 1.09 2dmdA1 LYS 35 HD3 -0.01 0.04 -0.21 -0.04 1.68 1.46 2dmdA1 LYS 35 HE2 0.01 0.04 -0.08 -0.04 2.99 2.92 2dmdA1 LYS 35 HE3 0.02 -0.07 -0.12 -0.04 2.99 2.78 2dmdA1 PRO 36 HA -0.16 0.10 0.34 -0.51 4.44 4.21 2dmdA1 PRO 36 HB2 -0.42 0.01 0.07 -0.04 2.28 1.89 2dmdA1 PRO 36 HB3 -0.21 0.03 0.09 -0.04 2.02 1.88 2dmdA1 PRO 36 HG2 -0.98 0.01 0.01 -0.04 2.03 1.02 2dmdA1 PRO 36 HG3 -0.30 0.03 0.07 -0.04 2.03 1.79 2dmdA1 PRO 36 HD2 -0.20 0.11 0.27 -0.04 3.68 3.82 2dmdA1 PRO 36 HD3 -0.15 0.26 0.19 -0.04 3.65 3.91 2dmdA1 TYR 37 H -0.16 0.07 -0.79 -0.55 8.29 6.87 2dmdA1 TYR 37 HA -0.06 0.18 0.84 -0.75 4.56 4.77 2dmdA1 TYR 37 HB2 -0.11 0.26 0.08 -0.04 3.06 3.24 2dmdA1 TYR 37 HB3 -0.08 -0.07 -0.05 -0.04 2.98 2.74 2dmdA1 TYR 37 HD2 -0.03 0.17 -0.17 -0.04 7.15 7.08 2dmdA1 TYR 37 HE2 -0.01 0.09 0.02 -0.04 6.85 6.92 2dmdA1 LYS 38 H -0.00 0.31 0.03 -0.55 8.42 8.20 2dmdA1 LYS 38 HA -0.15 0.32 1.05 -0.75 4.32 4.79 2dmdA1 LYS 38 HB2 -0.04 -0.03 -0.02 -0.04 1.87 1.74 2dmdA1 LYS 38 HB3 -0.04 0.10 -0.05 -0.04 1.79 1.76 2dmdA1 LYS 38 HG2 -0.09 -0.00 -0.22 -0.04 1.46 1.10 2dmdA1 LYS 38 HG3 -0.09 -0.01 -0.42 -0.04 1.46 0.89 2dmdA1 LYS 38 HD2 -0.05 0.02 -0.07 -0.04 1.69 1.55 2dmdA1 LYS 38 HD3 -0.05 -0.03 -0.09 -0.04 1.68 1.47 2dmdA1 LYS 38 HE2 -0.03 -0.02 -0.16 -0.04 2.99 2.74 2dmdA1 LYS 38 HE3 -0.03 -0.04 -0.06 -0.04 2.99 2.82 2dmdA1 CYS 39 H -0.06 0.29 0.13 -0.55 8.50 8.32 2dmdA1 CYS 39 HA 0.06 0.04 0.34 -0.75 4.58 4.26 2dmdA1 CYS 39 HB2 0.07 0.01 0.08 -0.04 2.97 3.08 2dmdA1 CYS 39 HB3 0.08 0.16 -0.04 -0.04 2.97 3.13 2dmdA1 LYS 40 H -0.04 0.04 0.16 -0.55 8.42 8.03 2dmdA1 LYS 40 HA -0.00 0.19 0.52 -0.75 4.32 4.28 2dmdA1 LYS 40 HB2 -0.04 0.01 0.13 -0.04 1.87 1.93 2dmdA1 LYS 40 HB3 -0.06 -0.06 0.07 -0.04 1.79 1.70 2dmdA1 LYS 40 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.37 2dmdA1 LYS 40 HG3 -0.00 0.03 0.02 -0.04 1.46 1.47 2dmdA1 LYS 40 HD2 0.01 0.07 0.03 -0.04 1.69 1.76 2dmdA1 LYS 40 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 2dmdA1 LYS 40 HE2 0.02 0.00 0.02 -0.04 2.99 2.99 2dmdA1 LYS 40 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 2dmdA1 THR 41 H -0.03 -0.14 0.01 -0.55 8.28 7.58 2dmdA1 THR 41 HA 0.02 0.26 0.89 -0.75 4.39 4.81 2dmdA1 THR 41 HB 0.02 0.01 -0.02 -0.04 4.32 4.30 2dmdA1 THR 41 HG23 0.08 -0.01 0.05 -0.04 1.22 1.30 2dmdA1 CYS 42 H 0.10 -0.10 0.07 -0.55 8.50 8.02 2dmdA1 CYS 42 HA 0.11 0.11 0.39 -0.75 4.58 4.43 2dmdA1 CYS 42 HB2 0.24 -0.06 0.04 -0.04 2.97 3.16 2dmdA1 CYS 42 HB3 0.19 0.00 0.11 -0.04 2.97 3.23 2dmdA1 ASP 43 H 0.09 0.11 0.08 -0.55 8.40 8.13 2dmdA1 ASP 43 HA 0.03 0.31 0.75 -0.75 4.63 4.97 2dmdA1 ASP 43 HB2 0.05 -0.04 0.14 -0.04 2.71 2.82 2dmdA1 ASP 43 HB3 0.03 0.05 0.14 -0.04 2.70 2.87 2dmdA1 TYR 44 H 0.10 0.05 -0.45 -0.55 8.29 7.44 2dmdA1 TYR 44 HA -0.04 0.16 0.74 -0.75 4.56 4.66 2dmdA1 TYR 44 HB2 -0.11 0.01 0.01 -0.04 3.06 2.94 2dmdA1 TYR 44 HB3 -0.31 -0.08 0.05 -0.04 2.98 2.60 2dmdA1 TYR 44 HD2 -0.44 -0.03 -0.03 -0.04 7.15 6.61 2dmdA1 TYR 44 HE2 -0.06 0.03 -0.13 -0.04 6.85 6.65 2dmdA1 ALA 45 H -0.13 0.18 0.17 -0.55 8.40 8.07 2dmdA1 ALA 45 HA -0.38 0.39 1.06 -0.75 4.34 4.66 2dmdA1 ALA 45 HB3 -0.10 0.01 -0.02 -0.04 1.41 1.26 2dmdA1 ALA 46 H -0.32 0.82 0.25 -0.55 8.40 8.61 2dmdA1 ALA 46 HA -0.12 0.15 0.92 -0.75 4.34 4.54 2dmdA1 ALA 46 HB3 -0.13 0.00 -0.10 -0.04 1.41 1.14 2dmdA1 ALA 47 H 0.02 0.11 0.14 -0.55 8.40 8.13 2dmdA1 ALA 47 HA 0.10 0.17 0.58 -0.75 4.34 4.44 2dmdA1 ALA 47 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 2dmdA1 ASP 48 H -0.01 0.04 0.06 -0.55 8.40 7.94 2dmdA1 ASP 48 HA -0.08 0.21 0.79 -0.75 4.63 4.80 2dmdA1 ASP 48 HB2 -0.08 -0.02 0.02 -0.04 2.71 2.59 2dmdA1 ASP 48 HB3 -0.02 0.10 0.05 -0.04 2.70 2.79 2dmdA1 SER 49 H -0.56 0.25 0.12 -0.55 8.46 7.73 2dmdA1 SER 49 HA -1.72 0.12 0.26 -0.75 4.49 2.40 2dmdA1 SER 49 HB2 -0.27 0.08 -0.00 -0.04 3.95 3.72 2dmdA1 SER 49 HB3 -0.51 0.11 0.12 -0.04 3.93 3.60 2dmdA1 SER 50 H -0.18 0.13 -0.13 -0.55 8.46 7.73 2dmdA1 SER 50 HA -0.07 0.08 0.31 -0.75 4.49 4.06 2dmdA1 SER 50 HB2 -0.03 0.06 -0.02 -0.04 3.95 3.92 2dmdA1 SER 50 HB3 -0.05 0.05 0.08 -0.04 3.93 3.96 2dmdA1 SER 51 H -0.09 0.12 -0.42 -0.55 8.46 7.53 2dmdA1 SER 51 HA 0.04 0.00 0.34 -0.75 4.49 4.11 2dmdA1 SER 51 HB2 0.01 -0.10 0.14 -0.04 3.95 3.95 2dmdA1 SER 51 HB3 -0.02 0.12 0.08 -0.04 3.93 4.07 2dmdA1 LEU 52 H -0.09 0.47 -0.14 -0.55 8.37 8.06 2dmdA1 LEU 52 HA 0.17 -0.00 0.37 -0.75 4.35 4.14 2dmdA1 LEU 52 HB2 -0.01 -0.01 -0.09 -0.04 1.64 1.49 2dmdA1 LEU 52 HB3 -0.04 0.11 0.04 -0.04 1.64 1.71 2dmdA1 LEU 52 HG 0.08 -0.03 -0.33 -0.04 1.64 1.33 2dmdA1 LEU 52 HD13 0.01 0.01 -0.53 -0.04 0.93 0.38 2dmdA1 LEU 52 HD23 0.13 0.04 -0.14 -0.04 0.89 0.88 2dmdA1 ASN 53 H -0.03 0.44 -0.16 -0.55 8.53 8.24 2dmdA1 ASN 53 HA 0.03 0.04 0.34 -0.75 4.76 4.42 2dmdA1 ASN 53 HB2 -0.02 0.02 0.15 -0.04 2.88 2.99 2dmdA1 ASN 53 HB3 0.00 -0.00 -0.05 -0.04 2.79 2.70 2dmdA1 ASN 53 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 2dmdA1 ASN 53 HD22 -0.00 0.02 -0.05 -0.04 7.74 7.67 2dmdA1 LYS 54 H 0.04 0.68 -0.14 -0.55 8.42 8.45 2dmdA1 LYS 54 HA 0.03 0.05 0.45 -0.75 4.32 4.10 2dmdA1 LYS 54 HB2 0.03 -0.00 0.06 -0.04 1.87 1.91 2dmdA1 LYS 54 HB3 0.06 0.08 0.06 -0.04 1.79 1.95 2dmdA1 LYS 54 HG2 0.02 -0.02 -0.03 -0.04 1.46 1.39 2dmdA1 LYS 54 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 2dmdA1 LYS 54 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 2dmdA1 LYS 54 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 2dmdA1 LYS 54 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.90 2dmdA1 LYS 54 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2dmdA1 HIS 55 H 0.20 0.44 -0.17 -0.55 8.41 8.34 2dmdA1 HIS 55 HA 0.06 -0.02 0.38 -0.75 4.63 4.30 2dmdA1 HIS 55 HB2 0.19 0.01 0.11 -0.04 3.26 3.53 2dmdA1 HIS 55 HB3 0.18 0.19 0.14 -0.04 3.20 3.68 2dmdA1 HIS 55 HD2 0.14 0.01 -0.15 -0.04 6.97 6.92 2dmdA1 HIS 55 HE1 0.05 -0.01 -0.00 -0.04 7.75 7.75 2dmdA1 LEU 56 H 0.14 0.43 -0.44 -0.55 8.37 7.96 2dmdA1 LEU 56 HA 0.06 -0.06 0.41 -0.75 4.35 4.01 2dmdA1 LEU 56 HB2 0.04 0.23 0.08 -0.04 1.64 1.95 2dmdA1 LEU 56 HB3 0.01 -0.03 0.08 -0.04 1.64 1.66 2dmdA1 LEU 56 HG 0.11 0.29 0.05 -0.04 1.64 2.05 2dmdA1 LEU 56 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 2dmdA1 LEU 56 HD23 0.00 -0.04 0.01 -0.04 0.89 0.83 2dmdA1 ARG 57 H 0.04 0.38 -0.47 -0.55 8.46 7.86 2dmdA1 ARG 57 HA 0.01 0.04 0.37 -0.75 4.34 4.00 2dmdA1 ARG 57 HB2 -0.01 0.02 0.18 -0.04 1.90 2.05 2dmdA1 ARG 57 HB3 -0.01 -0.08 0.03 -0.04 1.80 1.70 2dmdA1 ARG 57 HG2 0.02 0.11 0.24 -0.04 1.67 2.00 2dmdA1 ARG 57 HG3 0.01 -0.13 0.16 -0.04 1.67 1.67 2dmdA1 ARG 57 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 2dmdA1 ARG 57 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.14 2dmdA1 ILE 58 H -0.05 0.23 -0.11 -0.55 8.25 7.76 2dmdA1 ILE 58 HA -0.08 -0.02 0.30 -0.75 4.18 3.62 2dmdA1 ILE 58 HB -0.17 -0.06 0.08 -0.04 1.89 1.69 2dmdA1 ILE 58 HG12 -0.34 0.10 0.01 -0.04 1.49 1.22 2dmdA1 ILE 58 HG13 -0.59 -0.07 -0.36 -0.04 1.21 0.16 2dmdA1 ILE 58 HG23 -0.12 0.03 0.09 -0.04 0.93 0.89 2dmdA1 ILE 58 HD13 -0.46 -0.02 0.02 -0.04 0.88 0.37 2dmdA1 HIS 59 H 0.05 0.18 -0.65 -0.55 8.41 7.44 2dmdA1 HIS 59 HA -0.05 -0.07 0.52 -0.75 4.63 4.27 2dmdA1 HIS 59 HB2 -0.04 0.25 0.19 -0.04 3.26 3.62 2dmdA1 HIS 59 HB3 -0.02 -0.06 -0.04 -0.04 3.20 3.04 2dmdA1 HIS 59 HD2 -0.01 0.02 0.00 -0.04 6.97 6.93 2dmdA1 HIS 59 HE1 -0.14 -0.05 -0.01 -0.04 7.75 7.51 2dmdA1 SER 60 H -0.00 0.08 0.22 -0.55 8.46 8.21 2dmdA1 SER 60 HA 0.01 0.12 0.51 -0.75 4.49 4.37 2dmdA1 SER 60 HB2 -0.01 0.06 0.15 -0.04 3.95 4.11 2dmdA1 SER 60 HB3 0.00 -0.06 0.24 -0.04 3.93 4.07 2dmdA1 ASP 61 H 0.01 0.38 0.25 -0.55 8.40 8.49 2dmdA1 ASP 61 HA 0.01 0.06 0.79 -0.75 4.63 4.74 2dmdA1 ASP 61 HB2 0.01 0.10 0.04 -0.04 2.71 2.81 2dmdA1 ASP 61 HB3 -0.00 -0.05 -0.09 -0.04 2.70 2.52 2dmdA1 GLU 62 H 0.01 0.16 0.06 -0.55 8.60 8.28 2dmdA1 GLU 62 HA -0.01 0.16 0.80 -0.75 4.29 4.49 2dmdA1 GLU 62 HB2 0.00 -0.01 0.07 -0.04 2.09 2.12 2dmdA1 GLU 62 HB3 0.02 -0.02 0.25 -0.04 1.99 2.20 2dmdA1 GLU 62 HG2 -0.01 0.01 -0.03 -0.04 2.34 2.27 2dmdA1 GLU 62 HG3 -0.02 0.03 0.03 -0.04 2.34 2.34 2dmdA1 ARG 63 H -0.02 0.31 -0.02 -0.55 8.46 8.18 2dmdA1 ARG 63 HA 0.04 0.18 0.79 -0.75 4.34 4.59 2dmdA1 ARG 63 HB2 -0.05 0.01 -0.06 -0.04 1.90 1.76 2dmdA1 ARG 63 HB3 -0.03 -0.07 -0.29 -0.04 1.80 1.37 2dmdA1 ARG 63 HG2 -0.03 0.03 0.03 -0.04 1.67 1.67 2dmdA1 ARG 63 HG3 -0.04 0.06 0.08 -0.04 1.67 1.73 2dmdA1 ARG 63 HD2 -0.04 -0.07 -0.15 -0.04 3.22 2.91 2dmdA1 ARG 63 HD3 -0.03 0.05 -0.05 -0.04 3.22 3.15 2dmdA1 PRO 64 HA -0.12 0.09 0.42 -0.51 4.44 4.32 2dmdA1 PRO 64 HB2 -0.47 0.00 -0.04 -0.04 2.28 1.74 2dmdA1 PRO 64 HB3 -0.19 0.00 0.07 -0.04 2.02 1.87 2dmdA1 PRO 64 HG2 -0.64 -0.01 0.04 -0.04 2.03 1.38 2dmdA1 PRO 64 HG3 -0.19 0.02 0.04 -0.04 2.03 1.86 2dmdA1 PRO 64 HD2 0.08 0.24 0.15 -0.04 3.68 4.10 2dmdA1 PRO 64 HD3 -0.03 0.02 -0.27 -0.04 3.65 3.32 2dmdA1 PHE 65 H 0.02 0.18 -0.12 -0.55 8.34 7.87 2dmdA1 PHE 65 HA -0.00 0.08 0.53 -0.75 4.62 4.47 2dmdA1 PHE 65 HB2 -0.02 0.09 0.02 -0.04 3.15 3.19 2dmdA1 PHE 65 HB3 0.01 -0.03 -0.05 -0.04 3.06 2.94 2dmdA1 PHE 65 HD2 0.00 0.18 -0.14 -0.04 7.28 7.28 2dmdA1 PHE 65 HE2 0.01 0.11 -0.03 -0.04 7.38 7.42 2dmdA1 PHE 65 HZ 0.01 -0.01 0.02 -0.04 7.32 7.29 2dmdA1 LYS 66 H 0.14 0.15 0.13 -0.55 8.42 8.28 2dmdA1 LYS 66 HA 0.03 0.19 0.82 -0.75 4.32 4.60 2dmdA1 LYS 66 HB2 0.03 -0.09 0.03 -0.04 1.87 1.79 2dmdA1 LYS 66 HB3 0.03 0.14 -0.00 -0.04 1.79 1.91 2dmdA1 LYS 66 HG2 -0.01 0.09 0.05 -0.04 1.46 1.54 2dmdA1 LYS 66 HG3 -0.01 0.07 -0.60 -0.04 1.46 0.89 2dmdA1 LYS 66 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.61 2dmdA1 LYS 66 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.57 2dmdA1 LYS 66 HE2 -0.02 -0.07 -0.02 -0.04 2.99 2.84 2dmdA1 LYS 66 HE3 -0.03 0.14 -0.09 -0.04 2.99 2.97 2dmdA1 CYS 67 H 0.09 0.45 0.04 -0.55 8.50 8.53 2dmdA1 CYS 67 HA 0.14 -0.03 0.44 -0.75 4.58 4.37 2dmdA1 CYS 67 HB2 0.17 -0.07 -0.01 -0.04 2.97 3.01 2dmdA1 CYS 67 HB3 0.21 0.30 0.03 -0.04 2.97 3.47 2dmdA1 GLN 68 H 0.10 -0.01 0.16 -0.55 8.47 8.18 2dmdA1 GLN 68 HA 0.04 0.23 0.64 -0.75 4.36 4.51 2dmdA1 GLN 68 HB2 0.03 -0.09 0.19 -0.04 2.15 2.23 2dmdA1 GLN 68 HB3 0.00 0.05 -0.02 -0.04 2.02 2.01 2dmdA1 GLN 68 HG2 0.02 0.03 0.01 -0.04 2.40 2.42 2dmdA1 GLN 68 HG3 0.04 0.04 -0.04 -0.04 2.39 2.40 2dmdA1 GLN 68 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 2dmdA1 GLN 68 HE22 0.02 -0.01 0.00 -0.04 7.69 7.65 2dmdA1 ILE 69 H -0.05 0.00 0.11 -0.55 8.25 7.76 2dmdA1 ILE 69 HA -0.10 0.08 0.36 -0.75 4.18 3.77 2dmdA1 ILE 69 HB -0.82 -0.08 0.10 -0.04 1.89 1.04 2dmdA1 ILE 69 HG12 -0.44 0.03 0.03 -0.04 1.49 1.07 2dmdA1 ILE 69 HG13 -0.19 0.03 0.05 -0.04 1.21 1.07 2dmdA1 ILE 69 HG23 -0.31 0.01 -0.10 -0.04 0.93 0.49 2dmdA1 ILE 69 HD13 -0.16 -0.01 0.09 -0.04 0.88 0.77 2dmdA1 CYS 70 H 0.12 -0.03 -0.23 -0.55 8.50 7.81 2dmdA1 CYS 70 HA 0.09 0.30 0.88 -0.75 4.58 5.10 2dmdA1 CYS 70 HB2 0.19 0.04 0.05 -0.04 2.97 3.20 2dmdA1 CYS 70 HB3 0.24 0.03 -0.08 -0.04 2.97 3.12 2dmdA1 PRO 71 HA 0.06 0.20 0.36 -0.51 4.44 4.55 2dmdA1 PRO 71 HB2 0.04 0.01 0.06 -0.04 2.28 2.36 2dmdA1 PRO 71 HB3 0.05 0.03 0.09 -0.04 2.02 2.15 2dmdA1 PRO 71 HG2 0.08 0.01 -0.03 -0.04 2.03 2.04 2dmdA1 PRO 71 HG3 0.06 0.03 0.05 -0.04 2.03 2.13 2dmdA1 PRO 71 HD2 0.10 0.04 0.18 -0.04 3.68 3.96 2dmdA1 PRO 71 HD3 0.07 0.21 0.16 -0.04 3.65 4.04 2dmdA1 TYR 72 H 0.21 -0.12 -0.94 -0.55 8.29 6.90 2dmdA1 TYR 72 HA -0.01 0.05 0.29 -0.75 4.56 4.14 2dmdA1 TYR 72 HB2 0.02 0.00 0.02 -0.04 3.06 3.06 2dmdA1 TYR 72 HB3 -0.14 -0.04 -0.07 -0.04 2.98 2.68 2dmdA1 TYR 72 HD2 -0.28 -0.04 -0.15 -0.04 7.15 6.64 2dmdA1 TYR 72 HE2 -0.12 -0.07 -0.13 -0.04 6.85 6.49 2dmdA1 ALA 73 H -1.46 0.18 0.20 -0.55 8.40 6.77 2dmdA1 ALA 73 HA -0.19 0.08 0.62 -0.75 4.34 4.10 2dmdA1 ALA 73 HB3 -0.16 0.05 0.01 -0.04 1.41 1.27 2dmdA1 SER 74 H -0.02 0.42 0.07 -0.55 8.46 8.38 2dmdA1 SER 74 HA -0.11 0.16 0.80 -0.75 4.49 4.59 2dmdA1 SER 74 HB2 0.00 -0.13 0.09 -0.04 3.95 3.88 2dmdA1 SER 74 HB3 0.12 0.06 -0.22 -0.04 3.93 3.85 2dmdA1 ARG 75 H 0.01 0.14 0.18 -0.55 8.46 8.25 2dmdA1 ARG 75 HA 0.12 0.31 0.72 -0.75 4.34 4.74 2dmdA1 ARG 75 HB2 0.06 0.04 0.19 -0.04 1.90 2.14 2dmdA1 ARG 75 HB3 0.03 0.04 0.16 -0.04 1.80 1.98 2dmdA1 ARG 75 HG2 0.02 0.04 0.07 -0.04 1.67 1.76 2dmdA1 ARG 75 HG3 0.02 -0.16 0.16 -0.04 1.67 1.65 2dmdA1 ARG 75 HD2 0.02 -0.06 -0.05 -0.04 3.22 3.08 2dmdA1 ARG 75 HD3 0.05 0.03 -0.57 -0.04 3.22 2.68 2dmdA1 ASN 76 H -0.02 0.04 -0.09 -0.55 8.53 7.91 2dmdA1 ASN 76 HA 0.00 0.28 0.90 -0.75 4.76 5.19 2dmdA1 ASN 76 HB2 -0.00 0.14 -0.07 -0.04 2.88 2.90 2dmdA1 ASN 76 HB3 -0.06 -0.11 0.03 -0.04 2.79 2.61 2dmdA1 ASN 76 HD21 -0.03 0.05 0.01 -0.04 7.03 7.02 2dmdA1 ASN 76 HD22 -0.03 0.06 0.04 -0.04 7.74 7.77 2dmdA1 SER 77 H -0.53 0.23 0.13 -0.55 8.46 7.74 2dmdA1 SER 77 HA -1.01 0.13 0.40 -0.75 4.49 3.26 2dmdA1 SER 77 HB2 -0.22 0.07 0.02 -0.04 3.95 3.77 2dmdA1 SER 77 HB3 -0.52 0.08 0.10 -0.04 3.93 3.56 2dmdA1 SER 78 H -0.17 0.10 -0.05 -0.55 8.46 7.79 2dmdA1 SER 78 HA -0.07 0.11 0.33 -0.75 4.49 4.11 2dmdA1 SER 78 HB2 -0.06 -0.07 0.08 -0.04 3.95 3.86 2dmdA1 SER 78 HB3 -0.04 0.09 -0.05 -0.04 3.93 3.89 2dmdA1 GLN 79 H -0.08 0.06 -0.31 -0.55 8.47 7.59 2dmdA1 GLN 79 HA -0.00 0.06 0.32 -0.75 4.36 3.99 2dmdA1 GLN 79 HB2 -0.03 0.05 0.08 -0.04 2.15 2.21 2dmdA1 GLN 79 HB3 0.05 0.07 -0.04 -0.04 2.02 2.06 2dmdA1 GLN 79 HG2 -0.01 -0.05 0.03 -0.04 2.40 2.33 2dmdA1 GLN 79 HG3 0.01 -0.02 0.05 -0.04 2.39 2.39 2dmdA1 GLN 79 HE21 0.01 -0.02 0.00 -0.04 6.97 6.93 2dmdA1 GLN 79 HE22 0.02 0.05 0.00 -0.04 7.69 7.71 2dmdA1 LEU 80 H -0.10 0.27 -0.33 -0.55 8.37 7.67 2dmdA1 LEU 80 HA 0.09 -0.00 0.33 -0.75 4.35 4.01 2dmdA1 LEU 80 HB2 -0.03 -0.03 0.01 -0.04 1.64 1.55 2dmdA1 LEU 80 HB3 -0.11 0.22 0.16 -0.04 1.64 1.86 2dmdA1 LEU 80 HG 0.10 -0.00 -0.28 -0.04 1.64 1.41 2dmdA1 LEU 80 HD13 0.13 -0.02 -0.12 -0.04 0.93 0.89 2dmdA1 LEU 80 HD23 0.07 -0.00 -0.09 -0.04 0.89 0.83 2dmdA1 THR 81 H -0.04 0.50 -0.17 -0.55 8.28 8.02 2dmdA1 THR 81 HA 0.02 -0.00 0.35 -0.75 4.39 4.01 2dmdA1 THR 81 HB -0.02 0.16 0.18 -0.04 4.32 4.60 2dmdA1 THR 81 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 2dmdA1 VAL 82 H -0.00 0.37 -0.14 -0.55 8.24 7.92 2dmdA1 VAL 82 HA -0.02 0.05 0.43 -0.75 4.13 3.83 2dmdA1 VAL 82 HB -0.00 0.09 0.10 -0.04 2.12 2.26 2dmdA1 VAL 82 HG13 -0.03 -0.01 -0.04 -0.04 0.97 0.86 2dmdA1 VAL 82 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.88 2dmdA1 HIS 83 H 0.07 0.45 -0.18 -0.55 8.41 8.21 2dmdA1 HIS 83 HA -0.17 0.01 0.37 -0.75 4.63 4.09 2dmdA1 HIS 83 HB2 -0.25 -0.03 0.04 -0.04 3.26 2.97 2dmdA1 HIS 83 HB3 -0.06 0.07 0.20 -0.04 3.20 3.37 2dmdA1 HIS 83 HD2 0.03 0.02 -0.06 -0.04 6.97 6.92 2dmdA1 HIS 83 HE1 -0.23 -0.01 -0.07 -0.04 7.75 7.39 2dmdA1 LEU 84 H 0.09 0.69 -0.04 -0.55 8.37 8.56 2dmdA1 LEU 84 HA -0.13 -0.09 0.33 -0.75 4.35 3.71 2dmdA1 LEU 84 HB2 0.03 0.22 0.13 -0.04 1.64 1.97 2dmdA1 LEU 84 HB3 0.04 0.01 -0.02 -0.04 1.64 1.63 2dmdA1 LEU 84 HG 0.21 0.06 0.05 -0.04 1.64 1.91 2dmdA1 LEU 84 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 2dmdA1 LEU 84 HD23 0.21 -0.03 0.05 -0.04 0.89 1.08 2dmdA1 ARG 85 H -0.09 0.27 -0.48 -0.55 8.46 7.60 2dmdA1 ARG 85 HA -0.06 -0.01 0.24 -0.75 4.34 3.75 2dmdA1 ARG 85 HB2 -0.10 0.23 0.10 -0.04 1.90 2.08 2dmdA1 ARG 85 HB3 -0.07 -0.08 -0.00 -0.04 1.80 1.60 2dmdA1 ARG 85 HG2 -0.04 -0.07 0.05 -0.04 1.67 1.58 2dmdA1 ARG 85 HG3 -0.05 0.12 0.15 -0.04 1.67 1.86 2dmdA1 ARG 85 HD2 -0.03 -0.08 0.02 -0.04 3.22 3.09 2dmdA1 ARG 85 HD3 -0.04 0.04 0.08 -0.04 3.22 3.25 2dmdA1 SER 86 H -0.32 0.60 -0.37 -0.55 8.46 7.83 2dmdA1 SER 86 HA -0.19 -0.06 0.34 -0.75 4.49 3.83 2dmdA1 SER 86 HB2 -0.78 0.01 0.10 -0.04 3.95 3.24 2dmdA1 SER 86 HB3 -0.35 -0.10 0.02 -0.04 3.93 3.45 2dmdA1 HIS 87 H -0.54 0.43 -0.09 -0.55 8.41 7.67 2dmdA1 HIS 87 HA -0.06 -0.09 0.40 -0.75 4.63 4.13 2dmdA1 HIS 87 HB2 -0.06 0.10 0.20 -0.04 3.26 3.45 2dmdA1 HIS 87 HB3 -0.04 -0.08 0.03 -0.04 3.20 3.07 2dmdA1 HIS 87 HD2 -0.06 -0.02 0.09 -0.04 6.97 6.93 2dmdA1 HIS 87 HE1 0.01 0.01 -0.08 -0.04 7.75 7.64 2dmdA1 THR 88 H 0.00 0.26 0.43 -0.55 8.28 8.42 2dmdA1 THR 88 HA -0.00 0.18 0.64 -0.75 4.39 4.45 2dmdA1 THR 88 HB -0.01 -0.06 0.04 -0.04 4.32 4.25 2dmdA1 THR 88 HG23 -0.03 0.06 0.05 -0.04 1.22 1.25 2dmdA1 GLY 89 H 0.02 0.09 0.05 -0.55 8.43 8.04 2dmdA1 GLY 89 HA2 0.00 0.21 0.68 -0.51 4.01 4.39 2dmdA1 GLY 89 HA3 0.01 -0.00 0.37 -0.51 4.01 3.87 2dmdA1 ASP 90 H 0.02 0.42 -0.62 -0.55 8.40 7.66 2dmdA1 ASP 90 HA -0.02 0.04 0.43 -0.75 4.63 4.33 2dmdA1 ASP 90 HB2 -0.03 -0.02 -0.01 -0.04 2.71 2.61 2dmdA1 ASP 90 HB3 0.02 0.05 -0.05 -0.04 2.70 2.67 2dmdA1 SER 91 H -0.01 0.32 0.23 -0.55 8.46 8.46 2dmdA1 SER 91 HA -0.00 0.03 0.43 -0.75 4.49 4.19 2dmdA1 SER 91 HB2 -0.01 -0.03 0.19 -0.04 3.95 4.07 2dmdA1 SER 91 HB3 -0.00 0.00 0.03 -0.04 3.93 3.92 2dmdA1 GLY 92 H -0.00 0.22 0.21 -0.55 8.43 8.31 2dmdA1 GLY 92 HA2 -0.01 0.07 0.55 -0.51 4.01 4.12 2dmdA1 GLY 92 HA3 -0.01 0.05 0.31 -0.51 4.01 3.85 2dmdA1 PRO 93 HA -0.00 0.05 0.46 -0.51 4.44 4.44 2dmdA1 PRO 93 HB2 0.00 -0.00 -0.03 -0.04 2.28 2.21 2dmdA1 PRO 93 HB3 0.00 0.02 0.10 -0.04 2.02 2.09 2dmdA1 PRO 93 HG2 0.00 0.03 0.07 -0.04 2.03 2.10 2dmdA1 PRO 93 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2dmdA1 PRO 93 HD2 -0.00 0.12 0.20 -0.04 3.68 3.96 2dmdA1 PRO 93 HD3 -0.00 0.12 0.18 -0.04 3.65 3.91 2dmdA1 SER 94 H 0.00 0.14 0.08 -0.55 8.46 8.14 2dmdA1 SER 94 HA 0.00 0.01 0.50 -0.75 4.49 4.25 2dmdA1 SER 94 HB2 0.00 0.16 -0.37 -0.04 3.95 3.70 2dmdA1 SER 94 HB3 0.00 -0.04 0.04 -0.04 3.93 3.89 2dmdA1 SER 95 H 0.00 0.12 0.13 -0.55 8.46 8.16 2dmdA1 SER 95 HA 0.00 0.21 0.83 -0.75 4.49 4.78 2dmdA1 SER 95 HB2 0.00 0.00 0.06 -0.04 3.95 3.97 2dmdA1 SER 95 HB3 0.00 -0.02 0.09 -0.04 3.93 3.96 2dmdA1 GLY 96 H 0.00 0.18 0.07 -0.55 8.43 8.13 2dmdA1 GLY 96 HA2 0.00 0.03 0.16 -0.51 4.01 3.70 2dmdA1 GLY 96 HA3 0.00 0.28 0.74 -0.51 4.01 4.53