============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 14 1.040 3.317 -0.567 -12.568 -99.200 -91.000 TRP6 14 1.020 5.597 -0.843 -12.027 -99.200 -91.000 HIS 16 0.900 4.329 7.225 -7.398 -99.200 -91.000 PHE 17 1.000 6.125 1.144 1.141 -99.200 -91.000 TRP 35 1.040 5.761 10.798 -2.064 -99.200 -91.000 TRP6 35 1.020 3.717 9.868 -1.343 -99.200 -91.000 TYR 39 0.840 2.320 -4.712 -10.478 -99.200 -91.000 HIS 45 0.900 -7.261 -10.643 5.539 -99.200 -91.000 TYR 48 0.840 2.451 -10.879 0.070 -99.200 -91.000 TYR 50 0.840 5.959 -8.655 -5.726 -99.200 -91.000 TYR 77 0.840 0.433 15.484 3.979 -99.200 -91.000 PHE 86 1.000 -4.408 4.847 -1.746 -99.200 -91.000 PHE 97 1.000 0.304 1.643 0.037 -99.200 -91.000 TRP 108 1.040 -5.096 0.543 -5.611 -99.200 -91.000 TRP6 108 1.020 -4.160 -1.501 -4.896 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhjA5 GLY 1 HA2 0.02 -0.01 0.20 -0.51 4.01 3.70 2dhjA5 GLY 1 HA3 0.02 -0.04 0.19 -0.51 4.01 3.67 2dhjA5 SER 2 H 0.02 0.17 0.10 -0.55 8.46 8.20 2dhjA5 SER 2 HA 0.04 0.05 0.33 -0.75 4.49 4.16 2dhjA5 SER 2 HB2 0.09 0.07 -0.08 -0.04 3.95 3.98 2dhjA5 SER 2 HB3 0.07 0.04 0.21 -0.04 3.93 4.20 2dhjA5 SER 3 H 0.04 0.02 -0.47 -0.55 8.46 7.50 2dhjA5 SER 3 HA 0.04 0.18 0.56 -0.75 4.49 4.51 2dhjA5 SER 3 HB2 0.02 -0.04 0.05 -0.04 3.95 3.94 2dhjA5 SER 3 HB3 0.02 -0.05 0.20 -0.04 3.93 4.05 2dhjA5 GLY 4 H 0.09 0.41 -0.81 -0.55 8.43 7.58 2dhjA5 GLY 4 HA2 0.02 0.14 0.87 -0.51 4.01 4.52 2dhjA5 GLY 4 HA3 0.05 0.05 0.20 -0.51 4.01 3.80 2dhjA5 SER 5 H 0.01 0.12 0.12 -0.55 8.46 8.17 2dhjA5 SER 5 HA -0.01 0.00 0.31 -0.75 4.49 4.04 2dhjA5 SER 5 HB2 0.03 0.19 -0.09 -0.04 3.95 4.04 2dhjA5 SER 5 HB3 -0.01 -0.06 0.24 -0.04 3.93 4.06 2dhjA5 SER 6 H -0.01 0.08 -0.39 -0.55 8.46 7.59 2dhjA5 SER 6 HA -0.05 0.12 0.84 -0.75 4.49 4.65 2dhjA5 SER 6 HB2 -0.02 0.12 -0.25 -0.04 3.95 3.76 2dhjA5 SER 6 HB3 -0.01 -0.02 -0.00 -0.04 3.93 3.85 2dhjA5 GLY 7 H -0.02 0.21 -0.07 -0.55 8.43 8.00 2dhjA5 GLY 7 HA2 -0.01 0.02 0.29 -0.51 4.01 3.81 2dhjA5 GLY 7 HA3 -0.01 0.11 0.67 -0.51 4.01 4.27 2dhjA5 ASP 8 H -0.01 0.16 -0.05 -0.55 8.40 7.96 2dhjA5 ASP 8 HA -0.00 0.13 0.78 -0.75 4.63 4.79 2dhjA5 ASP 8 HB2 -0.01 -0.00 0.03 -0.04 2.71 2.69 2dhjA5 ASP 8 HB3 -0.01 0.08 -0.04 -0.04 2.70 2.69 2dhjA5 ALA 9 H 0.01 0.10 0.10 -0.55 8.40 8.06 2dhjA5 ALA 9 HA 0.03 -0.04 0.41 -0.75 4.34 3.99 2dhjA5 ALA 9 HB3 0.04 -0.00 0.01 -0.04 1.41 1.41 2dhjA5 ALA 10 H 0.00 0.14 0.45 -0.55 8.40 8.45 2dhjA5 ALA 10 HA -0.05 0.05 0.48 -0.75 4.34 4.07 2dhjA5 ALA 10 HB3 -0.03 -0.02 0.16 -0.04 1.41 1.48 2dhjA5 LYS 11 H -0.04 0.37 0.12 -0.55 8.42 8.31 2dhjA5 LYS 11 HA -0.28 0.16 0.60 -0.75 4.32 4.05 2dhjA5 LYS 11 HB2 -0.49 0.08 -0.24 -0.04 1.87 1.18 2dhjA5 LYS 11 HB3 -0.69 -0.06 -0.07 -0.04 1.79 0.92 2dhjA5 LYS 11 HG2 -2.69 0.01 -0.06 -0.04 1.46 -1.32 2dhjA5 LYS 11 HG3 -0.82 -0.00 0.16 -0.04 1.46 0.76 2dhjA5 LYS 11 HD2 -0.73 0.05 -0.06 -0.04 1.69 0.91 2dhjA5 LYS 11 HD3 -1.39 -0.03 -0.08 -0.04 1.68 0.14 2dhjA5 LYS 11 HE2 -1.24 -0.07 -0.21 -0.04 2.99 1.44 2dhjA5 LYS 11 HE3 -2.80 0.03 -0.05 -0.04 2.99 0.12 2dhjA5 GLU 12 H -0.32 0.27 0.20 -0.55 8.60 8.21 2dhjA5 GLU 12 HA 0.24 0.24 0.69 -0.75 4.29 4.71 2dhjA5 GLU 12 HB2 0.05 -0.01 0.07 -0.04 2.09 2.16 2dhjA5 GLU 12 HB3 0.07 0.09 -0.15 -0.04 1.99 1.96 2dhjA5 GLU 12 HG2 -0.02 -0.05 -0.08 -0.04 2.34 2.15 2dhjA5 GLU 12 HG3 0.08 -0.02 -0.21 -0.04 2.34 2.15 2dhjA5 GLY 13 H -0.44 0.40 0.21 -0.55 8.43 8.05 2dhjA5 GLY 13 HA2 -0.22 -0.02 0.34 -0.51 4.01 3.60 2dhjA5 GLY 13 HA3 0.17 0.15 0.65 -0.51 4.01 4.48 2dhjA5 TRP 14 H 0.26 0.11 0.14 -0.55 7.97 7.93 2dhjA5 TRP 14 HA -0.07 0.01 0.48 -0.75 4.62 4.28 2dhjA5 TRP 14 HB2 0.04 -0.02 0.14 -0.04 3.23 3.35 2dhjA5 TRP 14 HB3 -0.01 0.04 -0.08 -0.04 3.23 3.14 2dhjA5 TRP 14 HD1 0.19 -0.01 0.06 -0.04 7.22 7.41 2dhjA5 TRP 14 HE1 0.21 0.02 -0.01 -0.04 10.20 10.38 2dhjA5 TRP 14 HE3 0.07 0.01 -0.24 -0.04 7.59 7.39 2dhjA5 TRP 14 HZ2 0.04 -0.04 -0.02 -0.04 7.44 7.38 2dhjA5 TRP 14 HZ3 0.10 0.20 -0.06 -0.04 7.13 7.34 2dhjA5 TRP 14 HH2 0.07 -0.02 0.01 -0.04 7.19 7.21 2dhjA5 LEU 15 H 0.06 0.29 0.23 -0.55 8.37 8.40 2dhjA5 LEU 15 HA 0.02 0.21 0.77 -0.75 4.35 4.59 2dhjA5 LEU 15 HB2 -0.09 -0.01 0.01 -0.04 1.64 1.51 2dhjA5 LEU 15 HB3 -0.04 -0.01 0.07 -0.04 1.64 1.62 2dhjA5 LEU 15 HG -0.18 0.03 -0.73 -0.04 1.64 0.72 2dhjA5 LEU 15 HD13 -1.68 -0.01 -0.16 -0.04 0.93 -0.97 2dhjA5 LEU 15 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 2dhjA5 HIS 16 H 0.14 0.21 0.15 -0.55 8.41 8.36 2dhjA5 HIS 16 HA 0.22 0.17 0.58 -0.75 4.63 4.84 2dhjA5 HIS 16 HB2 0.05 -0.08 0.12 -0.04 3.26 3.31 2dhjA5 HIS 16 HB3 0.35 -0.01 -0.17 -0.04 3.20 3.33 2dhjA5 HIS 16 HD2 -0.06 0.03 -0.11 -0.04 6.97 6.78 2dhjA5 HIS 16 HE1 0.01 0.02 -0.10 -0.04 7.75 7.64 2dhjA5 PHE 17 H 0.31 0.69 0.44 -0.55 8.34 9.23 2dhjA5 PHE 17 HA -0.32 0.37 0.87 -0.75 4.62 4.78 2dhjA5 PHE 17 HB2 0.11 -0.01 0.05 -0.04 3.15 3.26 2dhjA5 PHE 17 HB3 0.04 0.04 0.24 -0.04 3.06 3.34 2dhjA5 PHE 17 HD2 -0.25 0.02 -0.02 -0.04 7.28 7.00 2dhjA5 PHE 17 HE2 -0.09 -0.01 -0.08 -0.04 7.38 7.16 2dhjA5 PHE 17 HZ -0.08 0.01 -0.05 -0.04 7.32 7.16 2dhjA5 ARG 18 H -0.70 0.31 0.19 -0.55 8.46 7.71 2dhjA5 ARG 18 HA -0.67 0.31 0.94 -0.75 4.34 4.17 2dhjA5 ARG 18 HB2 -0.97 -0.11 -0.15 -0.04 1.90 0.62 2dhjA5 ARG 18 HB3 -1.38 -0.08 0.12 -0.04 1.80 0.42 2dhjA5 ARG 18 HG2 -0.71 0.19 -0.24 -0.04 1.67 0.87 2dhjA5 ARG 18 HG3 -0.67 0.09 -0.33 -0.04 1.67 0.71 2dhjA5 ARG 18 HD2 -0.91 0.02 -0.08 -0.04 3.22 2.20 2dhjA5 ARG 18 HD3 -3.30 -0.10 -0.06 -0.04 3.22 -0.28 2dhjA5 PRO 19 HA -0.49 0.18 0.73 -0.51 4.44 4.35 2dhjA5 PRO 19 HB2 -0.16 -0.01 -0.10 -0.04 2.28 1.96 2dhjA5 PRO 19 HB3 -0.17 0.03 0.08 -0.04 2.02 1.93 2dhjA5 PRO 19 HG2 -0.23 0.04 0.04 -0.04 2.03 1.83 2dhjA5 PRO 19 HG3 -0.07 0.02 0.02 -0.04 2.03 1.96 2dhjA5 PRO 19 HD2 -0.52 0.18 0.19 -0.04 3.68 3.50 2dhjA5 PRO 19 HD3 -1.61 0.15 -0.06 -0.04 3.65 2.08 2dhjA5 LEU 20 H -0.22 0.41 0.01 -0.55 8.37 8.02 2dhjA5 LEU 20 HA -0.20 0.13 0.53 -0.75 4.35 4.05 2dhjA5 LEU 20 HB2 -0.11 -0.07 0.12 -0.04 1.64 1.54 2dhjA5 LEU 20 HB3 -0.10 0.01 -0.02 -0.04 1.64 1.49 2dhjA5 LEU 20 HG -0.18 -0.02 -0.12 -0.04 1.64 1.28 2dhjA5 LEU 20 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.79 2dhjA5 LEU 20 HD23 -0.19 0.02 -0.10 -0.04 0.89 0.58 2dhjA5 VAL 21 H -0.10 0.18 0.16 -0.55 8.24 7.94 2dhjA5 VAL 21 HA -0.07 0.12 0.51 -0.75 4.13 3.94 2dhjA5 VAL 21 HB -0.06 0.11 -0.26 -0.04 2.12 1.87 2dhjA5 VAL 21 HG13 -0.04 -0.00 -0.13 -0.04 0.97 0.76 2dhjA5 VAL 21 HG23 -0.03 -0.03 0.01 -0.04 0.95 0.85 2dhjA5 THR 22 H -0.03 0.04 0.19 -0.55 8.28 7.93 2dhjA5 THR 22 HA -0.01 0.24 0.96 -0.75 4.39 4.83 2dhjA5 THR 22 HB 0.00 0.04 0.06 -0.04 4.32 4.38 2dhjA5 THR 22 HG23 0.00 0.01 -0.17 -0.04 1.22 1.02 2dhjA5 ASP 23 H -0.02 -0.00 0.22 -0.55 8.40 8.05 2dhjA5 ASP 23 HA -0.01 0.18 0.60 -0.75 4.63 4.65 2dhjA5 ASP 23 HB2 -0.01 -0.03 -0.04 -0.04 2.71 2.59 2dhjA5 ASP 23 HB3 -0.01 0.01 -0.03 -0.04 2.70 2.63 2dhjA5 LYS 24 H -0.01 0.22 0.06 -0.55 8.42 8.14 2dhjA5 LYS 24 HA -0.02 0.07 0.53 -0.75 4.32 4.16 2dhjA5 LYS 24 HB2 -0.01 0.01 0.18 -0.04 1.87 2.01 2dhjA5 LYS 24 HB3 -0.01 0.05 0.07 -0.04 1.79 1.86 2dhjA5 LYS 24 HG2 -0.01 0.02 0.00 -0.04 1.46 1.43 2dhjA5 LYS 24 HG3 -0.01 -0.03 -0.02 -0.04 1.46 1.35 2dhjA5 LYS 24 HD2 -0.01 0.00 0.02 -0.04 1.69 1.67 2dhjA5 LYS 24 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 2dhjA5 LYS 24 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 2dhjA5 LYS 24 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.97 2dhjA5 GLY 25 H -0.02 0.31 0.25 -0.55 8.43 8.43 2dhjA5 GLY 25 HA2 -0.01 0.03 0.30 -0.51 4.01 3.82 2dhjA5 GLY 25 HA3 -0.01 0.06 0.38 -0.51 4.01 3.93 2dhjA5 LYS 26 H -0.01 0.14 -0.35 -0.55 8.42 7.64 2dhjA5 LYS 26 HA -0.01 0.20 0.88 -0.75 4.32 4.64 2dhjA5 LYS 26 HB2 -0.01 0.05 -0.17 -0.04 1.87 1.71 2dhjA5 LYS 26 HB3 -0.01 -0.06 -0.01 -0.04 1.79 1.67 2dhjA5 LYS 26 HG2 -0.00 0.00 -0.07 -0.04 1.46 1.35 2dhjA5 LYS 26 HG3 -0.00 0.04 -0.31 -0.04 1.46 1.14 2dhjA5 LYS 26 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 2dhjA5 LYS 26 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.60 2dhjA5 LYS 26 HE2 -0.00 0.01 0.08 -0.04 2.99 3.03 2dhjA5 LYS 26 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 2dhjA5 ARG 27 H -0.01 0.24 0.05 -0.55 8.46 8.19 2dhjA5 ARG 27 HA -0.00 0.04 0.28 -0.75 4.34 3.91 2dhjA5 ARG 27 HB2 -0.00 0.12 -0.24 -0.04 1.90 1.74 2dhjA5 ARG 27 HB3 -0.00 -0.01 0.19 -0.04 1.80 1.94 2dhjA5 ARG 27 HG2 -0.00 0.01 0.03 -0.04 1.67 1.67 2dhjA5 ARG 27 HG3 -0.00 -0.04 -0.03 -0.04 1.67 1.56 2dhjA5 ARG 27 HD2 -0.00 0.00 -0.07 -0.04 3.22 3.11 2dhjA5 ARG 27 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.17 2dhjA5 VAL 28 H -0.01 0.06 -0.34 -0.55 8.24 7.39 2dhjA5 VAL 28 HA -0.01 0.17 0.83 -0.75 4.13 4.36 2dhjA5 VAL 28 HB -0.02 0.01 -0.08 -0.04 2.12 2.00 2dhjA5 VAL 28 HG13 -0.01 0.05 -0.20 -0.04 0.97 0.77 2dhjA5 VAL 28 HG23 -0.01 -0.00 -0.13 -0.04 0.95 0.77 2dhjA5 GLY 29 H -0.01 0.10 0.04 -0.55 8.43 8.02 2dhjA5 GLY 29 HA2 -0.01 0.11 0.44 -0.51 4.01 4.04 2dhjA5 GLY 29 HA3 -0.01 -0.07 0.39 -0.51 4.01 3.81 2dhjA5 GLY 30 H -0.01 0.05 0.10 -0.55 8.43 8.02 2dhjA5 GLY 30 HA2 -0.01 0.26 0.94 -0.51 4.01 4.68 2dhjA5 GLY 30 HA3 -0.01 -0.04 0.33 -0.51 4.01 3.78 2dhjA5 SER 31 H -0.01 0.01 0.15 -0.55 8.46 8.06 2dhjA5 SER 31 HA -0.02 0.16 0.58 -0.75 4.49 4.44 2dhjA5 SER 31 HB2 -0.02 0.06 0.09 -0.04 3.95 4.04 2dhjA5 SER 31 HB3 -0.01 -0.00 0.08 -0.04 3.93 3.96 2dhjA5 ILE 32 H -0.04 0.14 0.14 -0.55 8.25 7.94 2dhjA5 ILE 32 HA -0.05 0.12 0.89 -0.75 4.18 4.39 2dhjA5 ILE 32 HB -0.09 -0.03 0.05 -0.04 1.89 1.79 2dhjA5 ILE 32 HG12 -0.06 0.01 -0.06 -0.04 1.49 1.34 2dhjA5 ILE 32 HG13 -0.05 -0.07 -0.25 -0.04 1.21 0.80 2dhjA5 ILE 32 HG23 -0.12 0.04 -0.04 -0.04 0.93 0.77 2dhjA5 ILE 32 HD13 -0.07 0.03 0.02 -0.04 0.88 0.81 2dhjA5 ARG 33 H -0.05 0.09 0.11 -0.55 8.46 8.06 2dhjA5 ARG 33 HA -0.02 0.02 0.38 -0.75 4.34 3.96 2dhjA5 ARG 33 HB2 -0.04 -0.04 0.15 -0.04 1.90 1.92 2dhjA5 ARG 33 HB3 -0.02 0.15 -0.01 -0.04 1.80 1.87 2dhjA5 ARG 33 HG2 0.00 0.00 0.04 -0.04 1.67 1.67 2dhjA5 ARG 33 HG3 -0.01 -0.05 0.06 -0.04 1.67 1.63 2dhjA5 ARG 33 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 2dhjA5 ARG 33 HD3 0.02 0.04 0.00 -0.04 3.22 3.24 2dhjA5 PRO 34 HA -0.11 0.07 0.38 -0.51 4.44 4.26 2dhjA5 PRO 34 HB2 0.12 0.01 0.09 -0.04 2.28 2.46 2dhjA5 PRO 34 HB3 0.04 0.01 0.13 -0.04 2.02 2.16 2dhjA5 PRO 34 HG2 0.06 0.09 -0.01 -0.04 2.03 2.12 2dhjA5 PRO 34 HG3 0.04 -0.00 0.07 -0.04 2.03 2.09 2dhjA5 PRO 34 HD2 0.01 0.04 0.18 -0.04 3.68 3.87 2dhjA5 PRO 34 HD3 -0.00 0.15 0.19 -0.04 3.65 3.94 2dhjA5 TRP 35 H 0.14 0.04 0.08 -0.55 7.97 7.68 2dhjA5 TRP 35 HA -0.09 0.02 0.20 -0.75 4.62 3.99 2dhjA5 TRP 35 HB2 -0.06 -0.02 0.02 -0.04 3.23 3.13 2dhjA5 TRP 35 HB3 -0.03 -0.02 -0.17 -0.04 3.23 2.97 2dhjA5 TRP 35 HD1 -0.08 -0.02 0.04 -0.04 7.22 7.12 2dhjA5 TRP 35 HE1 -0.08 -0.02 -0.05 -0.04 10.20 10.01 2dhjA5 TRP 35 HE3 -0.08 0.02 -0.26 -0.04 7.59 7.23 2dhjA5 TRP 35 HZ2 -0.17 -0.02 -0.09 -0.04 7.44 7.11 2dhjA5 TRP 35 HZ3 -0.23 0.02 -0.21 -0.04 7.13 6.67 2dhjA5 TRP 35 HH2 -0.23 -0.02 -0.12 -0.04 7.19 6.79 2dhjA5 LYS 36 H 0.14 0.27 -0.07 -0.55 8.42 8.20 2dhjA5 LYS 36 HA 0.19 0.13 0.94 -0.75 4.32 4.83 2dhjA5 LYS 36 HB2 0.22 0.24 0.28 -0.04 1.87 2.56 2dhjA5 LYS 36 HB3 0.18 -0.08 0.01 -0.04 1.79 1.86 2dhjA5 LYS 36 HG2 0.07 0.09 -0.18 -0.04 1.46 1.40 2dhjA5 LYS 36 HG3 -0.00 0.10 0.01 -0.04 1.46 1.52 2dhjA5 LYS 36 HD2 0.12 -0.07 -0.01 -0.04 1.69 1.69 2dhjA5 LYS 36 HD3 0.05 -0.04 -0.02 -0.04 1.68 1.63 2dhjA5 LYS 36 HE2 0.09 -0.06 0.00 -0.04 2.99 2.98 2dhjA5 LYS 36 HE3 0.05 0.08 0.03 -0.04 2.99 3.10 2dhjA5 GLN 37 H 0.23 0.21 0.08 -0.55 8.47 8.44 2dhjA5 GLN 37 HA 0.10 0.13 0.70 -0.75 4.36 4.53 2dhjA5 GLN 37 HB2 0.14 -0.01 -0.03 -0.04 2.15 2.22 2dhjA5 GLN 37 HB3 0.15 0.02 0.16 -0.04 2.02 2.31 2dhjA5 GLN 37 HG2 0.25 -0.00 -0.24 -0.04 2.40 2.36 2dhjA5 GLN 37 HG3 -0.23 -0.02 -0.24 -0.04 2.39 1.87 2dhjA5 GLN 37 HE21 -0.08 -0.04 -0.14 -0.04 6.97 6.67 2dhjA5 GLN 37 HE22 -0.13 0.00 -0.08 -0.04 7.69 7.45 2dhjA5 MET 38 H 0.19 0.51 0.35 -0.55 8.47 8.97 2dhjA5 MET 38 HA 0.31 0.16 0.80 -0.75 4.52 5.04 2dhjA5 MET 38 HB2 0.09 0.07 -0.33 -0.04 2.15 1.94 2dhjA5 MET 38 HB3 0.16 0.01 -0.22 -0.04 2.03 1.93 2dhjA5 MET 38 HG2 0.20 0.07 0.01 -0.04 2.63 2.86 2dhjA5 MET 38 HG3 0.04 -0.04 -0.12 -0.04 2.56 2.40 2dhjA5 MET 38 HE3 -0.04 -0.04 -0.26 -0.04 2.10 1.72 2dhjA5 TYR 39 H -0.17 0.31 0.13 -0.55 8.29 8.01 2dhjA5 TYR 39 HA -0.60 -0.08 0.34 -0.75 4.56 3.47 2dhjA5 TYR 39 HB2 -1.04 -0.02 -0.04 -0.04 3.06 1.92 2dhjA5 TYR 39 HB3 -0.25 0.02 0.13 -0.04 2.98 2.84 2dhjA5 TYR 39 HD2 -1.56 0.00 -0.15 -0.04 7.15 5.40 2dhjA5 TYR 39 HE2 -0.23 -0.01 -0.07 -0.04 6.85 6.50 2dhjA5 VAL 40 H -0.33 0.29 0.42 -0.55 8.24 8.07 2dhjA5 VAL 40 HA -0.04 0.09 0.87 -0.75 4.13 4.30 2dhjA5 VAL 40 HB -0.33 0.01 0.14 -0.04 2.12 1.91 2dhjA5 VAL 40 HG13 -0.33 -0.03 -0.27 -0.04 0.97 0.30 2dhjA5 VAL 40 HG23 0.08 0.02 0.02 -0.04 0.95 1.03 2dhjA5 VAL 41 H 0.09 0.63 0.22 -0.55 8.24 8.63 2dhjA5 VAL 41 HA 0.18 0.14 1.08 -0.75 4.13 4.78 2dhjA5 VAL 41 HB 0.37 0.05 0.18 -0.04 2.12 2.68 2dhjA5 VAL 41 HG13 0.17 0.01 -0.05 -0.04 0.97 1.07 2dhjA5 VAL 41 HG23 0.27 0.01 -0.15 -0.04 0.95 1.04 2dhjA5 LEU 42 H 0.19 0.71 0.24 -0.55 8.37 8.97 2dhjA5 LEU 42 HA 0.04 0.23 1.01 -0.75 4.35 4.88 2dhjA5 LEU 42 HB2 0.31 -0.00 -0.13 -0.04 1.64 1.78 2dhjA5 LEU 42 HB3 0.17 -0.07 0.14 -0.04 1.64 1.84 2dhjA5 LEU 42 HG 0.05 -0.03 -0.34 -0.04 1.64 1.29 2dhjA5 LEU 42 HD13 0.05 0.05 -0.27 -0.04 0.93 0.72 2dhjA5 LEU 42 HD23 0.11 0.00 -0.17 -0.04 0.89 0.79 2dhjA5 ARG 43 H -0.02 0.66 0.22 -0.55 8.46 8.77 2dhjA5 ARG 43 HA 0.05 0.00 1.02 -0.75 4.34 4.66 2dhjA5 ARG 43 HB2 0.32 0.02 0.15 -0.04 1.90 2.35 2dhjA5 ARG 43 HB3 0.16 0.04 0.02 -0.04 1.80 1.99 2dhjA5 ARG 43 HG2 0.11 -0.05 -0.02 -0.04 1.67 1.66 2dhjA5 ARG 43 HG3 0.25 -0.03 -0.17 -0.04 1.67 1.67 2dhjA5 ARG 43 HD2 0.09 0.01 -0.03 -0.04 3.22 3.26 2dhjA5 ARG 43 HD3 0.21 0.01 -0.04 -0.04 3.22 3.36 2dhjA5 GLY 44 H -0.02 0.15 0.14 -0.55 8.43 8.15 2dhjA5 GLY 44 HA2 -0.17 0.28 0.46 -0.51 4.01 4.07 2dhjA5 GLY 44 HA3 -0.26 0.01 0.54 -0.51 4.01 3.79 2dhjA5 HIS 45 H -0.18 0.22 0.34 -0.55 8.41 8.25 2dhjA5 HIS 45 HA -0.01 0.22 0.77 -0.75 4.63 4.86 2dhjA5 HIS 45 HB2 -0.01 -0.01 0.07 -0.04 3.26 3.27 2dhjA5 HIS 45 HB3 -0.00 -0.10 0.12 -0.04 3.20 3.18 2dhjA5 HIS 45 HD2 0.01 -0.05 0.01 -0.04 6.97 6.90 2dhjA5 HIS 45 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 2dhjA5 SER 46 H -0.08 0.52 0.06 -0.55 8.46 8.42 2dhjA5 SER 46 HA -0.13 0.20 0.97 -0.75 4.49 4.77 2dhjA5 SER 46 HB2 -0.45 0.06 0.07 -0.04 3.95 3.59 2dhjA5 SER 46 HB3 -0.45 -0.03 -0.09 -0.04 3.93 3.32 2dhjA5 LEU 47 H -0.23 0.42 0.21 -0.55 8.37 8.22 2dhjA5 LEU 47 HA -0.17 0.28 1.08 -0.75 4.35 4.79 2dhjA5 LEU 47 HB2 -0.07 0.04 0.22 -0.04 1.64 1.79 2dhjA5 LEU 47 HB3 -0.09 -0.01 -0.03 -0.04 1.64 1.46 2dhjA5 LEU 47 HG -0.05 -0.02 -0.24 -0.04 1.64 1.29 2dhjA5 LEU 47 HD13 -0.01 -0.00 -0.14 -0.04 0.93 0.73 2dhjA5 LEU 47 HD23 -0.17 0.04 -0.24 -0.04 0.89 0.48 2dhjA5 TYR 48 H -0.07 0.70 0.31 -0.55 8.29 8.68 2dhjA5 TYR 48 HA -0.16 0.08 0.92 -0.75 4.56 4.64 2dhjA5 TYR 48 HB2 0.14 -0.00 0.16 -0.04 3.06 3.32 2dhjA5 TYR 48 HB3 -0.12 0.05 0.02 -0.04 2.98 2.88 2dhjA5 TYR 48 HD2 -0.01 -0.01 -0.02 -0.04 7.15 7.07 2dhjA5 TYR 48 HE2 -0.00 0.03 -0.02 -0.04 6.85 6.81 2dhjA5 LEU 49 H -0.21 0.15 0.14 -0.55 8.37 7.90 2dhjA5 LEU 49 HA -0.04 0.30 0.96 -0.75 4.35 4.81 2dhjA5 LEU 49 HB2 -0.27 -0.06 -0.02 -0.04 1.64 1.24 2dhjA5 LEU 49 HB3 -0.14 0.03 -0.08 -0.04 1.64 1.41 2dhjA5 LEU 49 HG -0.15 -0.03 -0.17 -0.04 1.64 1.24 2dhjA5 LEU 49 HD13 -0.33 0.01 -0.10 -0.04 0.93 0.47 2dhjA5 LEU 49 HD23 -0.67 0.01 -0.05 -0.04 0.89 0.14 2dhjA5 TYR 50 H 0.09 0.58 0.11 -0.55 8.29 8.51 2dhjA5 TYR 50 HA -0.00 0.00 0.83 -0.75 4.56 4.64 2dhjA5 TYR 50 HB2 -0.03 0.07 0.14 -0.04 3.06 3.19 2dhjA5 TYR 50 HB3 -0.04 -0.10 0.12 -0.04 2.98 2.92 2dhjA5 TYR 50 HD2 0.03 0.02 -0.12 -0.04 7.15 7.03 2dhjA5 TYR 50 HE2 0.03 0.17 -0.15 -0.04 6.85 6.86 2dhjA5 LYS 51 H 0.10 0.14 0.18 -0.55 8.42 8.29 2dhjA5 LYS 51 HA 0.15 0.11 0.49 -0.75 4.32 4.31 2dhjA5 LYS 51 HB2 0.11 0.05 0.12 -0.04 1.87 2.11 2dhjA5 LYS 51 HB3 0.08 0.00 0.14 -0.04 1.79 1.97 2dhjA5 LYS 51 HG2 0.08 -0.03 0.14 -0.04 1.46 1.60 2dhjA5 LYS 51 HG3 0.10 -0.01 -0.03 -0.04 1.46 1.48 2dhjA5 LYS 51 HD2 0.06 0.01 -0.00 -0.04 1.69 1.71 2dhjA5 LYS 51 HD3 0.07 0.03 -0.01 -0.04 1.68 1.73 2dhjA5 LYS 51 HE2 0.05 0.03 0.01 -0.04 2.99 3.04 2dhjA5 LYS 51 HE3 0.05 -0.01 0.05 -0.04 2.99 3.03 2dhjA5 ASP 52 H 0.12 0.07 -0.24 -0.55 8.40 7.81 2dhjA5 ASP 52 HA 0.33 0.24 0.76 -0.75 4.63 5.20 2dhjA5 ASP 52 HB2 0.08 -0.02 -0.02 -0.04 2.71 2.72 2dhjA5 ASP 52 HB3 0.10 -0.09 0.11 -0.04 2.70 2.77 2dhjA5 LYS 53 H 0.12 0.17 0.08 -0.55 8.42 8.24 2dhjA5 LYS 53 HA -0.62 0.23 0.70 -0.75 4.32 3.88 2dhjA5 LYS 53 HB2 0.17 -0.03 0.07 -0.04 1.87 2.04 2dhjA5 LYS 53 HB3 -0.02 0.00 0.11 -0.04 1.79 1.85 2dhjA5 LYS 53 HG2 -0.45 0.03 0.10 -0.04 1.46 1.10 2dhjA5 LYS 53 HG3 -1.31 0.00 0.02 -0.04 1.46 0.13 2dhjA5 LYS 53 HD2 0.30 -0.02 0.01 -0.04 1.69 1.93 2dhjA5 LYS 53 HD3 0.06 -0.00 0.03 -0.04 1.68 1.72 2dhjA5 LYS 53 HE2 -0.14 0.01 -0.02 -0.04 2.99 2.80 2dhjA5 LYS 53 HE3 0.14 -0.01 -0.01 -0.04 2.99 3.08 2dhjA5 ARG 54 H -0.10 0.01 -0.66 -0.55 8.46 7.15 2dhjA5 ARG 54 HA -0.08 0.07 0.41 -0.75 4.34 3.98 2dhjA5 ARG 54 HB2 -0.04 0.06 -0.06 -0.04 1.90 1.81 2dhjA5 ARG 54 HB3 -0.04 0.00 0.06 -0.04 1.80 1.79 2dhjA5 ARG 54 HG2 -0.00 0.01 -0.03 -0.04 1.67 1.61 2dhjA5 ARG 54 HG3 0.01 -0.10 -0.04 -0.04 1.67 1.50 2dhjA5 ARG 54 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 2dhjA5 ARG 54 HD3 0.00 0.03 0.00 -0.04 3.22 3.21 2dhjA5 GLU 55 H -0.08 0.07 0.12 -0.55 8.60 8.17 2dhjA5 GLU 55 HA -0.12 0.02 0.36 -0.75 4.29 3.80 2dhjA5 GLU 55 HB2 -0.06 0.02 0.15 -0.04 2.09 2.16 2dhjA5 GLU 55 HB3 -0.07 -0.03 0.05 -0.04 1.99 1.90 2dhjA5 GLU 55 HG2 -0.05 0.04 0.07 -0.04 2.34 2.35 2dhjA5 GLU 55 HG3 -0.05 -0.03 0.13 -0.04 2.34 2.35 2dhjA5 GLN 56 H -0.19 0.11 0.13 -0.55 8.47 7.97 2dhjA5 GLN 56 HA -0.43 0.23 0.59 -0.75 4.36 4.00 2dhjA5 GLN 56 HB2 -0.22 -0.06 0.10 -0.04 2.15 1.92 2dhjA5 GLN 56 HB3 -0.22 0.01 0.17 -0.04 2.02 1.94 2dhjA5 GLN 56 HG2 -0.46 -0.04 -0.02 -0.04 2.40 1.84 2dhjA5 GLN 56 HG3 -1.51 0.07 -0.03 -0.04 2.39 0.88 2dhjA5 GLN 56 HE21 -0.64 0.01 -0.05 -0.04 6.97 6.25 2dhjA5 GLN 56 HE22 -0.83 -0.12 -0.06 -0.04 7.69 6.65 2dhjA5 THR 57 H -0.09 0.07 -0.89 -0.55 8.28 6.81 2dhjA5 THR 57 HA -0.05 0.09 0.40 -0.75 4.39 4.06 2dhjA5 THR 57 HB -0.04 0.03 0.06 -0.04 4.32 4.33 2dhjA5 THR 57 HG23 -0.04 -0.02 -0.02 -0.04 1.22 1.09 2dhjA5 THR 58 H -0.03 0.10 -0.50 -0.55 8.28 7.30 2dhjA5 THR 58 HA -0.03 0.19 0.85 -0.75 4.39 4.64 2dhjA5 THR 58 HB 0.01 0.17 -0.05 -0.04 4.32 4.41 2dhjA5 THR 58 HG23 -0.01 -0.00 -0.10 -0.04 1.22 1.06 2dhjA5 PRO 59 HA -0.27 0.03 0.35 -0.51 4.44 4.05 2dhjA5 PRO 59 HB2 -0.09 0.08 0.05 -0.04 2.28 2.28 2dhjA5 PRO 59 HB3 -0.24 -0.02 0.09 -0.04 2.02 1.81 2dhjA5 PRO 59 HG2 -0.04 0.13 -0.02 -0.04 2.03 2.06 2dhjA5 PRO 59 HG3 -0.06 0.01 0.05 -0.04 2.03 1.99 2dhjA5 PRO 59 HD2 -0.03 0.07 0.17 -0.04 3.68 3.85 2dhjA5 PRO 59 HD3 -0.08 0.14 0.15 -0.04 3.65 3.82 2dhjA5 SER 60 H -0.12 0.01 0.08 -0.55 8.46 7.88 2dhjA5 SER 60 HA -0.43 0.07 0.36 -0.75 4.49 3.74 2dhjA5 SER 60 HB2 -0.13 -0.01 -0.21 -0.04 3.95 3.56 2dhjA5 SER 60 HB3 -0.14 -0.13 -0.01 -0.04 3.93 3.61 2dhjA5 GLU 61 H -0.12 0.01 0.19 -0.55 8.60 8.14 2dhjA5 GLU 61 HA 0.00 0.16 0.45 -0.75 4.29 4.14 2dhjA5 GLU 61 HB2 0.01 -0.21 0.25 -0.04 2.09 2.09 2dhjA5 GLU 61 HB3 0.02 0.03 0.05 -0.04 1.99 2.05 2dhjA5 GLU 61 HG2 0.06 0.09 0.05 -0.04 2.34 2.50 2dhjA5 GLU 61 HG3 0.11 0.03 0.12 -0.04 2.34 2.56 2dhjA5 GLU 62 H -0.03 -0.11 0.08 -0.55 8.60 7.99 2dhjA5 GLU 62 HA -0.01 0.26 0.89 -0.75 4.29 4.68 2dhjA5 GLU 62 HB2 0.00 0.03 0.00 -0.04 2.09 2.09 2dhjA5 GLU 62 HB3 0.01 -0.00 0.01 -0.04 1.99 1.96 2dhjA5 GLU 62 HG2 -0.01 -0.14 0.17 -0.04 2.34 2.32 2dhjA5 GLU 62 HG3 0.00 0.06 0.01 -0.04 2.34 2.36 2dhjA5 GLU 63 H -0.04 -0.13 0.07 -0.55 8.60 7.96 2dhjA5 GLU 63 HA -0.02 0.08 0.35 -0.75 4.29 3.94 2dhjA5 GLU 63 HB2 -0.12 -0.05 -0.00 -0.04 2.09 1.88 2dhjA5 GLU 63 HB3 -0.10 0.08 0.09 -0.04 1.99 2.02 2dhjA5 GLU 63 HG2 -0.04 0.05 0.01 -0.04 2.34 2.32 2dhjA5 GLU 63 HG3 0.00 0.04 0.03 -0.04 2.34 2.36 2dhjA5 GLN 64 H -0.04 0.08 0.15 -0.55 8.47 8.12 2dhjA5 GLN 64 HA -0.01 0.26 0.87 -0.75 4.36 4.73 2dhjA5 GLN 64 HB2 0.00 0.04 0.10 -0.04 2.15 2.26 2dhjA5 GLN 64 HB3 -0.00 -0.01 0.03 -0.04 2.02 1.99 2dhjA5 GLN 64 HG2 -0.01 0.10 -0.40 -0.04 2.40 2.06 2dhjA5 GLN 64 HG3 0.00 0.00 -0.03 -0.04 2.39 2.33 2dhjA5 GLN 64 HE21 -0.00 0.01 -0.10 -0.04 6.97 6.84 2dhjA5 GLN 64 HE22 0.04 -0.03 0.00 -0.04 7.69 7.66 2dhjA5 PRO 65 HA -0.07 0.21 0.53 -0.51 4.44 4.59 2dhjA5 PRO 65 HB2 -0.06 -0.03 -0.10 -0.04 2.28 2.05 2dhjA5 PRO 65 HB3 0.23 -0.01 0.04 -0.04 2.02 2.25 2dhjA5 PRO 65 HG2 0.05 0.02 0.09 -0.04 2.03 2.15 2dhjA5 PRO 65 HG3 0.17 0.05 0.07 -0.04 2.03 2.28 2dhjA5 PRO 65 HD2 0.03 0.10 0.23 -0.04 3.68 4.00 2dhjA5 PRO 65 HD3 0.06 0.18 0.20 -0.04 3.65 4.05 2dhjA5 ILE 66 H -0.13 0.36 0.29 -0.55 8.25 8.22 2dhjA5 ILE 66 HA -0.01 0.18 0.94 -0.75 4.18 4.53 2dhjA5 ILE 66 HB 0.01 -0.05 0.15 -0.04 1.89 1.96 2dhjA5 ILE 66 HG12 0.04 0.01 -0.10 -0.04 1.49 1.39 2dhjA5 ILE 66 HG13 -0.05 0.09 -0.19 -0.04 1.21 1.02 2dhjA5 ILE 66 HG23 0.06 0.01 -0.18 -0.04 0.93 0.78 2dhjA5 ILE 66 HD13 0.06 -0.00 -0.07 -0.04 0.88 0.82 2dhjA5 SER 67 H -0.00 0.21 0.11 -0.55 8.46 8.23 2dhjA5 SER 67 HA -0.01 0.18 0.72 -0.75 4.49 4.62 2dhjA5 SER 67 HB2 0.01 0.01 0.11 -0.04 3.95 4.04 2dhjA5 SER 67 HB3 0.01 -0.02 0.22 -0.04 3.93 4.11 2dhjA5 VAL 68 H 0.02 0.54 0.35 -0.55 8.24 8.60 2dhjA5 VAL 68 HA 0.04 -0.01 0.28 -0.75 4.13 3.70 2dhjA5 VAL 68 HB 0.06 -0.08 -0.03 -0.04 2.12 2.03 2dhjA5 VAL 68 HG13 0.03 -0.02 -0.19 -0.04 0.97 0.75 2dhjA5 VAL 68 HG23 0.07 0.01 -0.21 -0.04 0.95 0.77 2dhjA5 ASN 69 H 0.04 0.10 -0.43 -0.55 8.53 7.70 2dhjA5 ASN 69 HA -0.11 0.07 0.35 -0.75 4.76 4.32 2dhjA5 ASN 69 HB2 0.02 -0.04 0.10 -0.04 2.88 2.92 2dhjA5 ASN 69 HB3 -0.00 -0.02 0.09 -0.04 2.79 2.82 2dhjA5 ASN 69 HD21 -0.00 -0.06 -0.01 -0.04 7.03 6.92 2dhjA5 ASN 69 HD22 -0.03 0.02 -0.03 -0.04 7.74 7.66 2dhjA5 ALA 70 H -0.05 0.11 0.35 -0.55 8.40 8.26 2dhjA5 ALA 70 HA -0.02 0.04 0.38 -0.75 4.34 3.99 2dhjA5 ALA 70 HB3 -0.01 -0.04 0.05 -0.04 1.41 1.36 2dhjA5 CYS 71 H 0.01 0.10 0.17 -0.55 8.50 8.23 2dhjA5 CYS 71 HA 0.03 0.21 0.81 -0.75 4.58 4.89 2dhjA5 CYS 71 HB2 0.07 -0.07 -0.07 -0.04 2.97 2.85 2dhjA5 CYS 71 HB3 0.05 0.11 0.04 -0.04 2.97 3.12 2dhjA5 LEU 72 H 0.05 0.46 0.23 -0.55 8.37 8.56 2dhjA5 LEU 72 HA 0.04 0.16 0.98 -0.75 4.35 4.79 2dhjA5 LEU 72 HB2 0.03 0.07 -0.06 -0.04 1.64 1.64 2dhjA5 LEU 72 HB3 0.04 -0.00 0.17 -0.04 1.64 1.81 2dhjA5 LEU 72 HG 0.04 0.06 -0.07 -0.04 1.64 1.63 2dhjA5 LEU 72 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 2dhjA5 LEU 72 HD23 0.05 -0.03 -0.25 -0.04 0.89 0.62 2dhjA5 ILE 73 H 0.07 0.19 0.15 -0.55 8.25 8.11 2dhjA5 ILE 73 HA 0.14 0.37 1.09 -0.75 4.18 5.02 2dhjA5 ILE 73 HB 0.09 0.01 0.08 -0.04 1.89 2.02 2dhjA5 ILE 73 HG12 0.25 0.02 -0.15 -0.04 1.49 1.57 2dhjA5 ILE 73 HG13 0.14 -0.05 -0.27 -0.04 1.21 0.98 2dhjA5 ILE 73 HG23 0.15 -0.04 -0.20 -0.04 0.93 0.81 2dhjA5 ILE 73 HD13 0.12 -0.01 -0.08 -0.04 0.88 0.87 2dhjA5 ASP 74 H 0.15 0.62 0.29 -0.55 8.40 8.91 2dhjA5 ASP 74 HA 0.08 0.03 0.57 -0.75 4.63 4.56 2dhjA5 ASP 74 HB2 0.08 0.01 -0.16 -0.04 2.71 2.60 2dhjA5 ASP 74 HB3 0.07 0.01 -0.12 -0.04 2.70 2.61 2dhjA5 ILE 75 H 0.09 0.15 0.10 -0.55 8.25 8.04 2dhjA5 ILE 75 HA 0.16 -0.04 0.51 -0.75 4.18 4.06 2dhjA5 ILE 75 HB 0.07 -0.02 0.19 -0.04 1.89 2.08 2dhjA5 ILE 75 HG12 0.10 -0.01 0.02 -0.04 1.49 1.55 2dhjA5 ILE 75 HG13 0.07 -0.04 0.10 -0.04 1.21 1.30 2dhjA5 ILE 75 HG23 0.06 0.06 -0.02 -0.04 0.93 0.99 2dhjA5 ILE 75 HD13 0.05 -0.00 0.01 -0.04 0.88 0.90 2dhjA5 SER 76 H 0.10 -0.18 0.54 -0.55 8.46 8.36 2dhjA5 SER 76 HA 0.05 -0.05 0.38 -0.75 4.49 4.11 2dhjA5 SER 76 HB2 -0.01 -0.08 -0.12 -0.04 3.95 3.70 2dhjA5 SER 76 HB3 -0.09 0.13 -0.08 -0.04 3.93 3.86 2dhjA5 TYR 77 H 0.17 -0.00 0.16 -0.55 8.29 8.06 2dhjA5 TYR 77 HA 0.03 0.11 0.39 -0.75 4.56 4.34 2dhjA5 TYR 77 HB2 0.02 -0.18 0.20 -0.04 3.06 3.06 2dhjA5 TYR 77 HB3 0.02 0.07 0.17 -0.04 2.98 3.20 2dhjA5 TYR 77 HD2 0.03 -0.07 -0.02 -0.04 7.15 7.05 2dhjA5 TYR 77 HE2 0.03 0.05 -0.07 -0.04 6.85 6.81 2dhjA5 SER 78 H 0.20 0.04 0.21 -0.55 8.46 8.37 2dhjA5 SER 78 HA 0.01 0.29 0.79 -0.75 4.49 4.82 2dhjA5 SER 78 HB2 0.04 0.03 0.08 -0.04 3.95 4.06 2dhjA5 SER 78 HB3 0.06 0.01 0.10 -0.04 3.93 4.05 2dhjA5 GLU 79 H 0.32 -0.06 0.06 -0.55 8.60 8.39 2dhjA5 GLU 79 HA 0.12 0.05 0.30 -0.75 4.29 4.01 2dhjA5 GLU 79 HB2 0.13 -0.05 0.13 -0.04 2.09 2.26 2dhjA5 GLU 79 HB3 0.32 -0.01 -0.03 -0.04 1.99 2.24 2dhjA5 GLU 79 HG2 -0.03 0.00 -0.01 -0.04 2.34 2.27 2dhjA5 GLU 79 HG3 0.08 0.02 -0.07 -0.04 2.34 2.33 2dhjA5 THR 80 H 0.27 -0.04 -0.57 -0.55 8.28 7.40 2dhjA5 THR 80 HA 0.19 -0.03 0.32 -0.75 4.39 4.11 2dhjA5 THR 80 HB -0.28 -0.05 -0.04 -0.04 4.32 3.91 2dhjA5 THR 80 HG23 -0.20 -0.01 -0.11 -0.04 1.22 0.85 2dhjA5 LYS 81 H 0.03 0.07 0.12 -0.55 8.42 8.08 2dhjA5 LYS 81 HA -0.03 0.18 0.49 -0.75 4.32 4.21 2dhjA5 LYS 81 HB2 -0.00 0.01 0.17 -0.04 1.87 2.00 2dhjA5 LYS 81 HB3 -0.06 -0.03 0.20 -0.04 1.79 1.86 2dhjA5 LYS 81 HG2 -0.06 -0.03 0.13 -0.04 1.46 1.46 2dhjA5 LYS 81 HG3 -0.03 0.04 0.07 -0.04 1.46 1.50 2dhjA5 LYS 81 HD2 -0.01 0.01 0.05 -0.04 1.69 1.70 2dhjA5 LYS 81 HD3 -0.02 -0.02 0.06 -0.04 1.68 1.66 2dhjA5 LYS 81 HE2 -0.03 -0.01 0.03 -0.04 2.99 2.94 2dhjA5 LYS 81 HE3 -0.01 0.01 0.02 -0.04 2.99 2.96 2dhjA5 ARG 82 H -0.12 0.71 -0.73 -0.55 8.46 7.77 2dhjA5 ARG 82 HA -0.21 0.10 0.74 -0.75 4.34 4.21 2dhjA5 ARG 82 HB2 -0.44 -0.03 -0.13 -0.04 1.90 1.26 2dhjA5 ARG 82 HB3 -0.47 0.04 -0.10 -0.04 1.80 1.23 2dhjA5 ARG 82 HG2 -0.64 0.04 -0.11 -0.04 1.67 0.93 2dhjA5 ARG 82 HG3 -0.40 -0.06 -0.94 -0.04 1.67 0.23 2dhjA5 ARG 82 HD2 -0.80 -0.06 -0.18 -0.04 3.22 2.14 2dhjA5 ARG 82 HD3 -2.13 -0.00 -0.14 -0.04 3.22 0.91 2dhjA5 LYS 83 H -0.12 0.16 0.10 -0.55 8.42 8.01 2dhjA5 LYS 83 HA -0.05 0.18 0.85 -0.75 4.32 4.55 2dhjA5 LYS 83 HB2 -0.04 0.02 0.10 -0.04 1.87 1.91 2dhjA5 LYS 83 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.71 2dhjA5 LYS 83 HG2 -0.02 0.04 -0.00 -0.04 1.46 1.44 2dhjA5 LYS 83 HG3 -0.04 0.01 -0.12 -0.04 1.46 1.27 2dhjA5 LYS 83 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.64 2dhjA5 LYS 83 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.62 2dhjA5 LYS 83 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.91 2dhjA5 LYS 83 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 2dhjA5 ASN 84 H 0.01 0.17 0.16 -0.55 8.53 8.32 2dhjA5 ASN 84 HA 0.08 0.00 0.28 -0.75 4.76 4.36 2dhjA5 ASN 84 HB2 0.06 0.32 0.20 -0.04 2.88 3.41 2dhjA5 ASN 84 HB3 0.10 -0.12 -0.05 -0.04 2.79 2.68 2dhjA5 ASN 84 HD21 0.02 0.32 -0.21 -0.04 7.03 7.12 2dhjA5 ASN 84 HD22 0.01 -0.07 -0.11 -0.04 7.74 7.53 2dhjA5 VAL 85 H 0.02 0.16 -0.06 -0.55 8.24 7.82 2dhjA5 VAL 85 HA 0.02 0.18 1.06 -0.75 4.13 4.64 2dhjA5 VAL 85 HB -0.22 -0.02 -0.26 -0.04 2.12 1.59 2dhjA5 VAL 85 HG13 -0.11 0.05 -0.02 -0.04 0.97 0.85 2dhjA5 VAL 85 HG23 -0.04 0.02 -0.22 -0.04 0.95 0.67 2dhjA5 PHE 86 H -0.35 0.82 0.39 -0.55 8.34 8.64 2dhjA5 PHE 86 HA 0.06 -0.05 1.03 -0.75 4.62 4.89 2dhjA5 PHE 86 HB2 0.10 0.00 -0.12 -0.04 3.15 3.09 2dhjA5 PHE 86 HB3 0.08 -0.02 -0.08 -0.04 3.06 2.99 2dhjA5 PHE 86 HD2 0.12 -0.07 -0.15 -0.04 7.28 7.14 2dhjA5 PHE 86 HE2 -0.06 -0.03 -0.21 -0.04 7.38 7.03 2dhjA5 PHE 86 HZ -0.45 0.01 -0.21 -0.04 7.32 6.62 2dhjA5 ARG 87 H 0.16 0.56 0.29 -0.55 8.46 8.92 2dhjA5 ARG 87 HA -0.00 0.10 1.04 -0.75 4.34 4.72 2dhjA5 ARG 87 HB2 0.04 -0.11 0.15 -0.04 1.90 1.93 2dhjA5 ARG 87 HB3 0.08 0.13 0.23 -0.04 1.80 2.19 2dhjA5 ARG 87 HG2 0.03 0.04 -0.20 -0.04 1.67 1.50 2dhjA5 ARG 87 HG3 -0.03 0.03 0.03 -0.04 1.67 1.66 2dhjA5 ARG 87 HD2 0.03 0.01 -0.05 -0.04 3.22 3.17 2dhjA5 ARG 87 HD3 0.09 -0.09 0.01 -0.04 3.22 3.19 2dhjA5 LEU 88 H 0.02 0.51 0.41 -0.55 8.37 8.76 2dhjA5 LEU 88 HA 0.14 0.29 1.07 -0.75 4.35 5.10 2dhjA5 LEU 88 HB2 0.34 -0.05 -0.16 -0.04 1.64 1.72 2dhjA5 LEU 88 HB3 0.37 0.05 -0.00 -0.04 1.64 2.01 2dhjA5 LEU 88 HG 0.16 -0.00 -0.24 -0.04 1.64 1.51 2dhjA5 LEU 88 HD13 0.21 -0.01 -0.19 -0.04 0.93 0.90 2dhjA5 LEU 88 HD23 0.22 -0.02 -0.32 -0.04 0.89 0.72 2dhjA5 THR 89 H 0.08 0.53 0.24 -0.55 8.28 8.58 2dhjA5 THR 89 HA 0.03 0.07 1.09 -0.75 4.39 4.83 2dhjA5 THR 89 HB 0.03 0.02 0.16 -0.04 4.32 4.50 2dhjA5 THR 89 HG23 0.01 0.04 -0.19 -0.04 1.22 1.04 2dhjA5 THR 90 H 0.04 0.46 0.24 -0.55 8.28 8.47 2dhjA5 THR 90 HA 0.04 0.20 0.84 -0.75 4.39 4.72 2dhjA5 THR 90 HB 0.04 0.15 -0.00 -0.04 4.32 4.47 2dhjA5 THR 90 HG23 0.09 -0.01 -0.28 -0.04 1.22 0.98 2dhjA5 SER 91 H 0.02 0.31 0.10 -0.55 8.46 8.34 2dhjA5 SER 91 HA 0.01 0.05 0.29 -0.75 4.49 4.09 2dhjA5 SER 91 HB2 0.01 0.13 0.15 -0.04 3.95 4.20 2dhjA5 SER 91 HB3 0.01 -0.03 0.03 -0.04 3.93 3.90 2dhjA5 ASP 92 H 0.02 -0.02 -0.40 -0.55 8.40 7.45 2dhjA5 ASP 92 HA 0.01 0.09 0.51 -0.75 4.63 4.48 2dhjA5 ASP 92 HB2 0.02 -0.10 0.13 -0.04 2.71 2.72 2dhjA5 ASP 92 HB3 0.02 0.05 -0.00 -0.04 2.70 2.72 2dhjA5 CYS 93 H 0.03 0.04 0.03 -0.55 8.50 8.05 2dhjA5 CYS 93 HA 0.00 0.16 0.60 -0.75 4.58 4.59 2dhjA5 CYS 93 HB2 0.04 -0.05 -0.01 -0.04 2.97 2.90 2dhjA5 CYS 93 HB3 -0.00 0.26 0.33 -0.04 2.97 3.52 2dhjA5 GLU 94 H -0.03 0.19 0.28 -0.55 8.60 8.49 2dhjA5 GLU 94 HA -0.02 0.16 1.07 -0.75 4.29 4.75 2dhjA5 GLU 94 HB2 -0.06 -0.06 0.19 -0.04 2.09 2.12 2dhjA5 GLU 94 HB3 -0.09 0.02 0.09 -0.04 1.99 1.98 2dhjA5 GLU 94 HG2 -0.03 -0.00 0.00 -0.04 2.34 2.27 2dhjA5 GLU 94 HG3 -0.01 0.00 0.11 -0.04 2.34 2.40 2dhjA5 CYS 95 H -0.10 0.67 0.44 -0.55 8.50 8.96 2dhjA5 CYS 95 HA -0.44 0.14 0.58 -0.75 4.58 4.11 2dhjA5 CYS 95 HB2 -0.77 -0.05 -0.11 -0.04 2.97 2.00 2dhjA5 CYS 95 HB3 -0.05 0.09 -0.32 -0.04 2.97 2.65 2dhjA5 LEU 96 H -0.71 0.26 0.21 -0.55 8.37 7.58 2dhjA5 LEU 96 HA -0.29 0.11 1.11 -0.75 4.35 4.53 2dhjA5 LEU 96 HB2 -0.74 0.03 0.17 -0.04 1.64 1.06 2dhjA5 LEU 96 HB3 0.08 0.01 0.05 -0.04 1.64 1.74 2dhjA5 LEU 96 HG -0.23 -0.01 -0.10 -0.04 1.64 1.26 2dhjA5 LEU 96 HD13 -0.38 0.00 -0.05 -0.04 0.93 0.46 2dhjA5 LEU 96 HD23 0.01 0.04 -0.08 -0.04 0.89 0.83 2dhjA5 PHE 97 H -0.27 0.53 0.31 -0.55 8.34 8.35 2dhjA5 PHE 97 HA -0.18 0.26 0.74 -0.75 4.62 4.69 2dhjA5 PHE 97 HB2 -1.23 -0.02 -0.00 -0.04 3.15 1.85 2dhjA5 PHE 97 HB3 -0.79 -0.00 -0.09 -0.04 3.06 2.14 2dhjA5 PHE 97 HD2 -0.08 -0.05 -0.19 -0.04 7.28 6.92 2dhjA5 PHE 97 HE2 0.05 -0.02 -0.16 -0.04 7.38 7.21 2dhjA5 PHE 97 HZ 0.07 -0.02 -0.14 -0.04 7.32 7.19 2dhjA5 GLN 98 H 0.03 0.15 0.22 -0.55 8.47 8.33 2dhjA5 GLN 98 HA -0.09 0.19 1.10 -0.75 4.36 4.82 2dhjA5 GLN 98 HB2 -0.34 -0.03 -0.06 -0.04 2.15 1.68 2dhjA5 GLN 98 HB3 0.04 -0.12 0.06 -0.04 2.02 1.96 2dhjA5 GLN 98 HG2 0.00 0.18 -0.09 -0.04 2.40 2.45 2dhjA5 GLN 98 HG3 -0.10 0.07 -0.20 -0.04 2.39 2.12 2dhjA5 GLN 98 HE21 -0.14 0.36 0.02 -0.04 6.97 7.16 2dhjA5 GLN 98 HE22 -0.31 -0.09 0.02 -0.04 7.69 7.27 2dhjA5 ALA 99 H 0.15 0.53 0.24 -0.55 8.40 8.78 2dhjA5 ALA 99 HA 0.19 0.23 0.91 -0.75 4.34 4.92 2dhjA5 ALA 99 HB3 0.30 -0.00 -0.09 -0.04 1.41 1.58 2dhjA5 GLU 100 H 0.17 0.09 0.14 -0.55 8.60 8.45 2dhjA5 GLU 100 HA 0.08 0.17 0.58 -0.75 4.29 4.37 2dhjA5 GLU 100 HB2 0.09 -0.09 0.14 -0.04 2.09 2.18 2dhjA5 GLU 100 HB3 0.07 0.05 0.08 -0.04 1.99 2.15 2dhjA5 GLU 100 HG2 0.13 0.08 0.04 -0.04 2.34 2.55 2dhjA5 GLU 100 HG3 0.16 -0.04 0.17 -0.04 2.34 2.59 2dhjA5 ASP 101 H 0.10 0.04 0.13 -0.55 8.40 8.12 2dhjA5 ASP 101 HA 0.04 0.32 0.91 -0.75 4.63 5.15 2dhjA5 ASP 101 HB2 0.04 0.08 -0.03 -0.04 2.71 2.76 2dhjA5 ASP 101 HB3 0.05 -0.14 0.00 -0.04 2.70 2.57 2dhjA5 ARG 102 H 0.04 0.24 0.12 -0.55 8.46 8.31 2dhjA5 ARG 102 HA 0.05 0.10 0.35 -0.75 4.34 4.09 2dhjA5 ARG 102 HB2 0.03 0.09 0.16 -0.04 1.90 2.13 2dhjA5 ARG 102 HB3 0.02 -0.08 0.18 -0.04 1.80 1.88 2dhjA5 ARG 102 HG2 0.02 0.01 -0.15 -0.04 1.67 1.50 2dhjA5 ARG 102 HG3 0.03 -0.00 0.01 -0.04 1.67 1.66 2dhjA5 ARG 102 HD2 0.02 0.02 0.03 -0.04 3.22 3.25 2dhjA5 ARG 102 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 2dhjA5 ASP 103 H 0.03 0.14 -0.07 -0.55 8.40 7.94 2dhjA5 ASP 103 HA 0.01 0.07 0.35 -0.75 4.63 4.30 2dhjA5 ASP 103 HB2 0.02 -0.06 0.05 -0.04 2.71 2.68 2dhjA5 ASP 103 HB3 0.00 0.09 0.01 -0.04 2.70 2.75 2dhjA5 ASP 104 H 0.06 0.04 -0.33 -0.55 8.40 7.61 2dhjA5 ASP 104 HA 0.06 0.06 0.40 -0.75 4.63 4.39 2dhjA5 ASP 104 HB2 0.14 0.01 0.20 -0.04 2.71 3.02 2dhjA5 ASP 104 HB3 0.24 0.05 0.08 -0.04 2.70 3.03 2dhjA5 MET 105 H 0.11 0.52 -0.11 -0.55 8.47 8.44 2dhjA5 MET 105 HA 0.19 0.03 0.37 -0.75 4.52 4.36 2dhjA5 MET 105 HB2 0.16 0.01 0.03 -0.04 2.15 2.30 2dhjA5 MET 105 HB3 0.07 0.01 0.17 -0.04 2.03 2.24 2dhjA5 MET 105 HG2 0.27 -0.01 -0.12 -0.04 2.63 2.73 2dhjA5 MET 105 HG3 0.22 -0.10 -0.26 -0.04 2.56 2.38 2dhjA5 MET 105 HE3 0.06 -0.02 -0.05 -0.04 2.10 2.04 2dhjA5 LEU 106 H 0.01 0.61 -0.00 -0.55 8.37 8.44 2dhjA5 LEU 106 HA -0.06 0.01 0.36 -0.75 4.35 3.90 2dhjA5 LEU 106 HB2 -0.01 0.04 0.09 -0.04 1.64 1.72 2dhjA5 LEU 106 HB3 -0.02 0.01 -0.06 -0.04 1.64 1.52 2dhjA5 LEU 106 HG -0.01 0.02 -0.01 -0.04 1.64 1.59 2dhjA5 LEU 106 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 2dhjA5 LEU 106 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 2dhjA5 ALA 107 H -0.03 0.69 -0.03 -0.55 8.40 8.49 2dhjA5 ALA 107 HA -0.09 -0.03 0.32 -0.75 4.34 3.79 2dhjA5 ALA 107 HB3 -0.15 0.07 0.08 -0.04 1.41 1.37 2dhjA5 TRP 108 H 0.03 0.43 -0.38 -0.55 7.97 7.51 2dhjA5 TRP 108 HA -0.12 -0.01 0.33 -0.75 4.62 4.06 2dhjA5 TRP 108 HB2 -0.40 0.22 0.13 -0.04 3.23 3.14 2dhjA5 TRP 108 HB3 -0.33 -0.05 -0.10 -0.04 3.23 2.71 2dhjA5 TRP 108 HD1 0.03 0.20 -0.02 -0.04 7.22 7.39 2dhjA5 TRP 108 HE1 0.02 -0.04 -0.12 -0.04 10.20 10.02 2dhjA5 TRP 108 HE3 -0.10 -0.04 -0.12 -0.04 7.59 7.28 2dhjA5 TRP 108 HZ2 -0.12 -0.01 -0.48 -0.04 7.44 6.79 2dhjA5 TRP 108 HZ3 -0.12 -0.02 -0.22 -0.04 7.13 6.73 2dhjA5 TRP 108 HH2 -0.13 0.06 -0.37 -0.04 7.19 6.71 2dhjA5 ILE 109 H -0.25 0.45 -0.04 -0.55 8.25 7.86 2dhjA5 ILE 109 HA -0.08 -0.05 0.27 -0.75 4.18 3.57 2dhjA5 ILE 109 HB -0.11 0.13 0.15 -0.04 1.89 2.02 2dhjA5 ILE 109 HG12 -0.09 -0.08 -0.05 -0.04 1.49 1.23 2dhjA5 ILE 109 HG13 -0.73 0.08 0.03 -0.04 1.21 0.55 2dhjA5 ILE 109 HG23 -0.01 -0.02 -0.18 -0.04 0.93 0.69 2dhjA5 ILE 109 HD13 -0.06 -0.02 -0.13 -0.04 0.88 0.62 2dhjA5 LYS 110 H -0.05 0.58 -0.26 -0.55 8.42 8.13 2dhjA5 LYS 110 HA -0.02 -0.03 0.32 -0.75 4.32 3.84 2dhjA5 LYS 110 HB2 -0.03 -0.06 0.03 -0.04 1.87 1.76 2dhjA5 LYS 110 HB3 -0.06 0.17 0.14 -0.04 1.79 1.99 2dhjA5 LYS 110 HG2 -0.04 0.06 -0.32 -0.04 1.46 1.12 2dhjA5 LYS 110 HG3 -0.03 -0.04 -0.06 -0.04 1.46 1.30 2dhjA5 LYS 110 HD2 -0.04 -0.01 -0.04 -0.04 1.69 1.56 2dhjA5 LYS 110 HD3 -0.04 -0.05 -0.03 -0.04 1.68 1.53 2dhjA5 LYS 110 HE2 -0.08 0.01 0.05 -0.04 2.99 2.93 2dhjA5 LYS 110 HE3 -0.07 0.04 0.00 -0.04 2.99 2.91 2dhjA5 THR 111 H -0.07 0.54 0.04 -0.55 8.28 8.24 2dhjA5 THR 111 HA -0.05 -0.02 0.35 -0.75 4.39 3.91 2dhjA5 THR 111 HB -0.10 0.02 0.16 -0.04 4.32 4.36 2dhjA5 THR 111 HG23 -0.10 -0.01 -0.19 -0.04 1.22 0.88 2dhjA5 ILE 112 H 0.07 0.58 -0.13 -0.55 8.25 8.22 2dhjA5 ILE 112 HA 0.08 0.01 0.34 -0.75 4.18 3.85 2dhjA5 ILE 112 HB 0.10 0.03 0.05 -0.04 1.89 2.02 2dhjA5 ILE 112 HG12 0.17 -0.04 -0.12 -0.04 1.49 1.46 2dhjA5 ILE 112 HG13 0.28 0.02 -0.03 -0.04 1.21 1.44 2dhjA5 ILE 112 HG23 0.09 -0.02 -0.21 -0.04 0.93 0.76 2dhjA5 ILE 112 HD13 0.20 -0.03 -0.29 -0.04 0.88 0.72 2dhjA5 GLN 113 H 0.04 0.69 0.05 -0.55 8.47 8.71 2dhjA5 GLN 113 HA 0.03 -0.06 0.36 -0.75 4.36 3.93 2dhjA5 GLN 113 HB2 0.01 0.23 0.18 -0.04 2.15 2.53 2dhjA5 GLN 113 HB3 0.01 -0.08 -0.00 -0.04 2.02 1.91 2dhjA5 GLN 113 HG2 0.04 -0.07 0.07 -0.04 2.40 2.40 2dhjA5 GLN 113 HG3 0.03 0.04 0.04 -0.04 2.39 2.47 2dhjA5 GLN 113 HE21 0.04 -0.07 -0.06 -0.04 6.97 6.84 2dhjA5 GLN 113 HE22 0.03 -0.02 -0.04 -0.04 7.69 7.63 2dhjA5 GLU 114 H 0.01 0.74 -0.41 -0.55 8.60 8.39 2dhjA5 GLU 114 HA 0.00 -0.07 0.47 -0.75 4.29 3.94 2dhjA5 GLU 114 HB2 -0.00 0.27 0.18 -0.04 2.09 2.50 2dhjA5 GLU 114 HB3 0.00 -0.07 -0.02 -0.04 1.99 1.87 2dhjA5 GLU 114 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.26 2dhjA5 GLU 114 HG3 -0.01 -0.08 -0.08 -0.04 2.34 2.12 2dhjA5 SER 115 H 0.03 0.55 0.11 -0.55 8.46 8.61 2dhjA5 SER 115 HA 0.09 -0.02 0.40 -0.75 4.49 4.21 2dhjA5 SER 115 HB2 0.08 0.02 0.23 -0.04 3.95 4.24 2dhjA5 SER 115 HB3 0.23 0.00 0.08 -0.04 3.93 4.20 2dhjA5 SER 116 H 0.01 0.45 -0.23 -0.55 8.46 8.14 2dhjA5 SER 116 HA -0.10 -0.06 0.60 -0.75 4.49 4.17 2dhjA5 SER 116 HB2 -0.01 -0.20 0.22 -0.04 3.95 3.92 2dhjA5 SER 116 HB3 0.01 0.05 0.07 -0.04 3.93 4.01 2dhjA5 ASN 117 H -0.01 0.55 0.01 -0.55 8.53 8.53 2dhjA5 ASN 117 HA -0.01 -0.10 0.39 -0.75 4.76 4.29 2dhjA5 ASN 117 HB2 -0.00 0.21 0.25 -0.04 2.88 3.31 2dhjA5 ASN 117 HB3 -0.01 0.03 0.11 -0.04 2.79 2.89 2dhjA5 ASN 117 HD21 -0.00 -0.01 -0.07 -0.04 7.03 6.91 2dhjA5 ASN 117 HD22 -0.00 -0.04 -0.06 -0.04 7.74 7.59 2dhjA5 LEU 118 H -0.01 0.04 0.14 -0.55 8.37 7.99 2dhjA5 LEU 118 HA -0.03 0.25 0.63 -0.75 4.35 4.44 2dhjA5 LEU 118 HB2 -0.01 -0.03 0.21 -0.04 1.64 1.77 2dhjA5 LEU 118 HB3 -0.02 0.05 0.13 -0.04 1.64 1.76 2dhjA5 LEU 118 HG -0.01 0.02 0.11 -0.04 1.64 1.72 2dhjA5 LEU 118 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 2dhjA5 LEU 118 HD23 -0.01 -0.01 0.04 -0.04 0.89 0.88 2dhjA5 ASN 119 H -0.01 0.42 -0.75 -0.55 8.53 7.64 2dhjA5 ASN 119 HA -0.00 -0.11 0.29 -0.75 4.76 4.18 2dhjA5 ASN 119 HB2 0.00 0.11 0.04 -0.04 2.88 2.99 2dhjA5 ASN 119 HB3 0.00 0.04 -0.06 -0.04 2.79 2.73 2dhjA5 ASN 119 HD21 0.00 0.21 0.02 -0.04 7.03 7.22 2dhjA5 ASN 119 HD22 0.00 -0.08 0.03 -0.04 7.74 7.64 2dhjA5 SER 120 H -0.00 -0.02 0.15 -0.55 8.46 8.05 2dhjA5 SER 120 HA -0.00 -0.00 0.40 -0.75 4.49 4.14 2dhjA5 SER 120 HB2 0.00 -0.06 0.16 -0.04 3.95 4.02 2dhjA5 SER 120 HB3 0.00 -0.00 0.01 -0.04 3.93 3.90 2dhjA5 GLY 121 H 0.00 0.02 0.18 -0.55 8.43 8.08 2dhjA5 GLY 121 HA2 0.01 0.10 0.52 -0.51 4.01 4.13 2dhjA5 GLY 121 HA3 0.01 -0.01 0.35 -0.51 4.01 3.85 2dhjA5 PRO 122 HA 0.01 0.00 0.45 -0.51 4.44 4.39 2dhjA5 PRO 122 HB2 0.01 0.12 -0.01 -0.04 2.28 2.35 2dhjA5 PRO 122 HB3 0.01 0.01 0.08 -0.04 2.02 2.07 2dhjA5 PRO 122 HG2 0.01 0.03 0.10 -0.04 2.03 2.13 2dhjA5 PRO 122 HG3 0.01 0.01 0.02 -0.04 2.03 2.04 2dhjA5 PRO 122 HD2 0.01 0.01 0.24 -0.04 3.68 3.90 2dhjA5 PRO 122 HD3 0.01 0.19 0.18 -0.04 3.65 4.00 2dhjA5 SER 123 H 0.00 0.06 0.17 -0.55 8.46 8.15 2dhjA5 SER 123 HA 0.00 0.12 0.57 -0.75 4.49 4.43 2dhjA5 SER 123 HB2 0.00 -0.01 0.13 -0.04 3.95 4.03 2dhjA5 SER 123 HB3 0.00 0.01 0.15 -0.04 3.93 4.05 2dhjA5 SER 124 H 0.00 0.05 0.14 -0.55 8.46 8.11 2dhjA5 SER 124 HA 0.00 0.17 0.52 -0.75 4.49 4.42 2dhjA5 SER 124 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 2dhjA5 SER 124 HB3 0.00 -0.06 0.12 -0.04 3.93 3.95 2dhjA5 GLY 125 H 0.00 0.14 0.06 -0.55 8.43 8.08 2dhjA5 GLY 125 HA2 0.00 0.13 0.31 -0.51 4.01 3.94 2dhjA5 GLY 125 HA3 0.00 0.11 0.15 -0.51 4.01 3.76