============================================================================= 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 2.771 -0.394 -12.497 -99.200 -91.000 TRP6 14 1.020 5.115 -0.559 -12.288 -99.200 -91.000 HIS 16 0.900 4.147 7.355 -7.434 -99.200 -91.000 PHE 17 1.000 6.144 1.393 1.207 -99.200 -91.000 TRP 35 1.040 5.552 10.847 -2.693 -99.200 -91.000 TRP6 35 1.020 3.671 9.835 -1.692 -99.200 -91.000 TYR 39 0.840 1.935 -4.605 -10.232 -99.200 -91.000 HIS 45 0.900 -3.985 -12.151 6.305 -99.200 -91.000 TYR 48 0.840 2.868 -10.829 -0.343 -99.200 -91.000 TYR 50 0.840 6.286 -8.352 -6.019 -99.200 -91.000 TYR 77 0.840 0.216 15.773 3.587 -99.200 -91.000 PHE 86 1.000 -4.224 4.749 -1.745 -99.200 -91.000 PHE 97 1.000 0.362 1.959 0.124 -99.200 -91.000 TRP 108 1.040 -5.036 0.254 -5.560 -99.200 -91.000 TRP6 108 1.020 -4.070 -1.742 -4.754 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhjA3 GLY 1 HA2 -0.03 -0.08 0.22 -0.51 4.01 3.61 2dhjA3 GLY 1 HA3 -0.03 -0.05 0.20 -0.51 4.01 3.62 2dhjA3 SER 2 H -0.03 0.03 0.08 -0.55 8.46 7.99 2dhjA3 SER 2 HA -0.06 0.15 0.52 -0.75 4.49 4.34 2dhjA3 SER 2 HB2 -0.04 0.01 0.10 -0.04 3.95 3.98 2dhjA3 SER 2 HB3 -0.04 -0.06 -0.02 -0.04 3.93 3.77 2dhjA3 SER 3 H -0.08 0.33 0.18 -0.55 8.46 8.34 2dhjA3 SER 3 HA -0.05 0.02 0.63 -0.75 4.49 4.33 2dhjA3 SER 3 HB2 -0.13 0.04 0.00 -0.04 3.95 3.82 2dhjA3 SER 3 HB3 -0.08 -0.08 0.08 -0.04 3.93 3.81 2dhjA3 GLY 4 H -0.05 0.07 0.15 -0.55 8.43 8.06 2dhjA3 GLY 4 HA2 -0.03 -0.04 0.34 -0.51 4.01 3.76 2dhjA3 GLY 4 HA3 -0.07 0.18 0.49 -0.51 4.01 4.10 2dhjA3 SER 5 H -0.03 -0.04 -0.04 -0.55 8.46 7.80 2dhjA3 SER 5 HA -0.03 0.12 0.26 -0.75 4.49 4.09 2dhjA3 SER 5 HB2 -0.03 -0.03 0.07 -0.04 3.95 3.92 2dhjA3 SER 5 HB3 -0.02 -0.09 0.08 -0.04 3.93 3.86 2dhjA3 SER 6 H -0.02 -0.06 -0.07 -0.55 8.46 7.77 2dhjA3 SER 6 HA -0.02 0.03 0.44 -0.75 4.49 4.18 2dhjA3 SER 6 HB2 -0.01 -0.04 0.09 -0.04 3.95 3.95 2dhjA3 SER 6 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.89 2dhjA3 GLY 7 H -0.02 0.06 0.17 -0.55 8.43 8.09 2dhjA3 GLY 7 HA2 -0.01 -0.06 0.34 -0.51 4.01 3.76 2dhjA3 GLY 7 HA3 -0.01 0.24 0.87 -0.51 4.01 4.60 2dhjA3 ASP 8 H -0.01 0.12 0.09 -0.55 8.40 8.04 2dhjA3 ASP 8 HA -0.02 0.26 0.81 -0.75 4.63 4.93 2dhjA3 ASP 8 HB2 -0.01 -0.03 0.11 -0.04 2.71 2.73 2dhjA3 ASP 8 HB3 -0.01 0.00 0.22 -0.04 2.70 2.87 2dhjA3 ALA 9 H -0.02 0.20 -0.47 -0.55 8.40 7.57 2dhjA3 ALA 9 HA 0.01 0.10 1.01 -0.75 4.34 4.71 2dhjA3 ALA 9 HB3 0.02 -0.02 -0.08 -0.04 1.41 1.29 2dhjA3 ALA 10 H -0.02 0.04 0.25 -0.55 8.40 8.12 2dhjA3 ALA 10 HA -0.06 0.04 0.36 -0.75 4.34 3.91 2dhjA3 ALA 10 HB3 -0.05 0.01 0.08 -0.04 1.41 1.41 2dhjA3 LYS 11 H -0.09 0.33 -0.19 -0.55 8.42 7.92 2dhjA3 LYS 11 HA -0.28 0.17 0.56 -0.75 4.32 4.01 2dhjA3 LYS 11 HB2 -0.48 0.16 -0.19 -0.04 1.87 1.32 2dhjA3 LYS 11 HB3 -0.75 -0.08 -0.11 -0.04 1.79 0.80 2dhjA3 LYS 11 HG2 -2.61 -0.04 -0.16 -0.04 1.46 -1.40 2dhjA3 LYS 11 HG3 -0.78 -0.04 0.13 -0.04 1.46 0.73 2dhjA3 LYS 11 HD2 -0.63 0.06 -0.05 -0.04 1.69 1.03 2dhjA3 LYS 11 HD3 -1.03 -0.01 -0.13 -0.04 1.68 0.46 2dhjA3 LYS 11 HE2 -0.86 -0.06 -0.28 -0.04 2.99 1.75 2dhjA3 LYS 11 HE3 -3.13 -0.03 -0.11 -0.04 2.99 -0.32 2dhjA3 GLU 12 H -0.30 0.27 0.20 -0.55 8.60 8.22 2dhjA3 GLU 12 HA 0.25 0.22 0.77 -0.75 4.29 4.78 2dhjA3 GLU 12 HB2 -0.21 -0.01 0.06 -0.04 2.09 1.88 2dhjA3 GLU 12 HB3 -0.01 0.05 -0.09 -0.04 1.99 1.89 2dhjA3 GLU 12 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.26 2dhjA3 GLU 12 HG3 0.15 -0.05 -0.15 -0.04 2.34 2.26 2dhjA3 GLY 13 H -0.33 0.58 0.28 -0.55 8.43 8.41 2dhjA3 GLY 13 HA2 0.31 -0.02 0.37 -0.51 4.01 4.15 2dhjA3 GLY 13 HA3 0.43 0.12 0.51 -0.51 4.01 4.56 2dhjA3 TRP 14 H 0.58 0.12 0.16 -0.55 7.97 8.29 2dhjA3 TRP 14 HA 0.15 0.02 0.60 -0.75 4.62 4.64 2dhjA3 TRP 14 HB2 0.12 -0.01 0.17 -0.04 3.23 3.46 2dhjA3 TRP 14 HB3 0.05 0.04 -0.05 -0.04 3.23 3.23 2dhjA3 TRP 14 HD1 0.23 0.01 0.08 -0.04 7.22 7.50 2dhjA3 TRP 14 HE1 -0.04 0.03 0.02 -0.04 10.20 10.17 2dhjA3 TRP 14 HE3 0.06 0.03 -0.14 -0.04 7.59 7.50 2dhjA3 TRP 14 HZ2 -0.10 0.00 0.08 -0.04 7.44 7.38 2dhjA3 TRP 14 HZ3 0.06 0.29 0.01 -0.04 7.13 7.44 2dhjA3 TRP 14 HH2 0.01 0.08 0.15 -0.04 7.19 7.39 2dhjA3 LEU 15 H 0.09 0.28 0.21 -0.55 8.37 8.40 2dhjA3 LEU 15 HA 0.09 0.13 0.73 -0.75 4.35 4.55 2dhjA3 LEU 15 HB2 -0.07 0.02 0.01 -0.04 1.64 1.56 2dhjA3 LEU 15 HB3 0.02 0.02 0.09 -0.04 1.64 1.73 2dhjA3 LEU 15 HG -0.20 -0.07 -0.75 -0.04 1.64 0.58 2dhjA3 LEU 15 HD13 -1.65 -0.00 -0.15 -0.04 0.93 -0.91 2dhjA3 LEU 15 HD23 0.07 -0.03 0.07 -0.04 0.89 0.96 2dhjA3 HIS 16 H 0.18 0.12 0.10 -0.55 8.41 8.27 2dhjA3 HIS 16 HA 0.22 0.12 0.44 -0.75 4.63 4.67 2dhjA3 HIS 16 HB2 -0.13 -0.05 0.10 -0.04 3.26 3.13 2dhjA3 HIS 16 HB3 0.39 -0.01 -0.16 -0.04 3.20 3.37 2dhjA3 HIS 16 HD2 0.15 0.00 -0.27 -0.04 6.97 6.81 2dhjA3 HIS 16 HE1 -0.04 0.03 -0.10 -0.04 7.75 7.60 2dhjA3 PHE 17 H 0.30 0.58 0.31 -0.55 8.34 8.98 2dhjA3 PHE 17 HA -0.35 0.42 0.92 -0.75 4.62 4.86 2dhjA3 PHE 17 HB2 -0.00 -0.01 0.04 -0.04 3.15 3.14 2dhjA3 PHE 17 HB3 0.00 0.07 0.25 -0.04 3.06 3.34 2dhjA3 PHE 17 HD2 -0.34 0.02 -0.01 -0.04 7.28 6.91 2dhjA3 PHE 17 HE2 -0.11 -0.01 -0.08 -0.04 7.38 7.14 2dhjA3 PHE 17 HZ -0.09 0.02 -0.05 -0.04 7.32 7.15 2dhjA3 ARG 18 H -0.61 0.38 0.15 -0.55 8.46 7.84 2dhjA3 ARG 18 HA -0.60 0.30 0.95 -0.75 4.34 4.24 2dhjA3 ARG 18 HB2 -0.92 -0.15 -0.14 -0.04 1.90 0.65 2dhjA3 ARG 18 HB3 -1.25 -0.09 0.13 -0.04 1.80 0.55 2dhjA3 ARG 18 HG2 -0.64 0.12 -0.20 -0.04 1.67 0.92 2dhjA3 ARG 18 HG3 -0.56 0.16 -0.19 -0.04 1.67 1.03 2dhjA3 ARG 18 HD2 -1.71 -0.17 -0.08 -0.04 3.22 1.22 2dhjA3 ARG 18 HD3 -1.58 -0.07 -0.06 -0.04 3.22 1.47 2dhjA3 PRO 19 HA -0.49 0.09 0.65 -0.51 4.44 4.18 2dhjA3 PRO 19 HB2 -0.16 0.05 -0.13 -0.04 2.28 2.00 2dhjA3 PRO 19 HB3 -0.20 0.05 0.08 -0.04 2.02 1.91 2dhjA3 PRO 19 HG2 -0.22 0.02 0.01 -0.04 2.03 1.81 2dhjA3 PRO 19 HG3 -0.06 0.04 0.01 -0.04 2.03 1.98 2dhjA3 PRO 19 HD2 -0.49 0.14 0.21 -0.04 3.68 3.49 2dhjA3 PRO 19 HD3 -1.60 0.18 -0.08 -0.04 3.65 2.10 2dhjA3 LEU 20 H -0.20 0.31 0.11 -0.55 8.37 8.04 2dhjA3 LEU 20 HA -0.19 0.18 0.77 -0.75 4.35 4.36 2dhjA3 LEU 20 HB2 -0.11 -0.08 0.09 -0.04 1.64 1.50 2dhjA3 LEU 20 HB3 -0.10 0.00 -0.01 -0.04 1.64 1.49 2dhjA3 LEU 20 HG -0.21 0.01 -0.13 -0.04 1.64 1.26 2dhjA3 LEU 20 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.75 2dhjA3 LEU 20 HD23 -0.20 0.02 -0.11 -0.04 0.89 0.56 2dhjA3 VAL 21 H -0.09 0.08 0.20 -0.55 8.24 7.89 2dhjA3 VAL 21 HA -0.06 0.20 0.97 -0.75 4.13 4.49 2dhjA3 VAL 21 HB -0.03 0.10 0.01 -0.04 2.12 2.16 2dhjA3 VAL 21 HG13 -0.04 0.01 -0.03 -0.04 0.97 0.87 2dhjA3 VAL 21 HG23 -0.04 -0.01 0.17 -0.04 0.95 1.04 2dhjA3 THR 22 H -0.04 0.21 0.15 -0.55 8.28 8.05 2dhjA3 THR 22 HA -0.01 0.21 0.79 -0.75 4.39 4.63 2dhjA3 THR 22 HB -0.01 0.04 -0.05 -0.04 4.32 4.25 2dhjA3 THR 22 HG23 -0.01 0.01 -0.18 -0.04 1.22 1.00 2dhjA3 ASP 23 H -0.00 0.15 0.02 -0.55 8.40 8.02 2dhjA3 ASP 23 HA -0.01 0.02 0.43 -0.75 4.63 4.32 2dhjA3 ASP 23 HB2 -0.00 0.09 0.11 -0.04 2.71 2.87 2dhjA3 ASP 23 HB3 -0.00 0.03 -0.05 -0.04 2.70 2.64 2dhjA3 LYS 24 H -0.01 0.20 0.27 -0.55 8.42 8.32 2dhjA3 LYS 24 HA -0.01 -0.03 0.30 -0.75 4.32 3.83 2dhjA3 LYS 24 HB2 -0.01 -0.02 0.19 -0.04 1.87 1.99 2dhjA3 LYS 24 HB3 -0.01 -0.03 0.09 -0.04 1.79 1.80 2dhjA3 LYS 24 HG2 -0.02 -0.02 0.05 -0.04 1.46 1.44 2dhjA3 LYS 24 HG3 -0.02 0.06 0.12 -0.04 1.46 1.59 2dhjA3 LYS 24 HD2 -0.01 0.01 0.08 -0.04 1.69 1.72 2dhjA3 LYS 24 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.64 2dhjA3 LYS 24 HE2 -0.02 0.02 0.06 -0.04 2.99 3.02 2dhjA3 LYS 24 HE3 -0.02 -0.01 0.04 -0.04 2.99 2.97 2dhjA3 GLY 25 H -0.01 0.13 0.29 -0.55 8.43 8.29 2dhjA3 GLY 25 HA2 -0.01 -0.02 0.39 -0.51 4.01 3.86 2dhjA3 GLY 25 HA3 -0.01 -0.03 0.65 -0.51 4.01 4.11 2dhjA3 LYS 26 H -0.00 0.07 0.20 -0.55 8.42 8.13 2dhjA3 LYS 26 HA -0.00 -0.03 0.33 -0.75 4.32 3.87 2dhjA3 LYS 26 HB2 -0.00 -0.00 -0.30 -0.04 1.87 1.52 2dhjA3 LYS 26 HB3 -0.00 0.23 0.18 -0.04 1.79 2.15 2dhjA3 LYS 26 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.44 2dhjA3 LYS 26 HG3 -0.00 -0.01 0.10 -0.04 1.46 1.51 2dhjA3 LYS 26 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 2dhjA3 LYS 26 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 2dhjA3 LYS 26 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 2dhjA3 LYS 26 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 2dhjA3 ARG 27 H -0.00 -0.01 -0.05 -0.55 8.46 7.84 2dhjA3 ARG 27 HA -0.00 -0.03 0.28 -0.75 4.34 3.83 2dhjA3 ARG 27 HB2 -0.00 0.19 -0.25 -0.04 1.90 1.81 2dhjA3 ARG 27 HB3 0.00 -0.01 0.25 -0.04 1.80 2.01 2dhjA3 ARG 27 HG2 0.00 0.01 0.00 -0.04 1.67 1.64 2dhjA3 ARG 27 HG3 -0.00 -0.01 0.05 -0.04 1.67 1.66 2dhjA3 ARG 27 HD2 -0.00 -0.13 -0.07 -0.04 3.22 2.98 2dhjA3 ARG 27 HD3 -0.00 0.05 -0.14 -0.04 3.22 3.09 2dhjA3 VAL 28 H -0.00 0.10 -0.31 -0.55 8.24 7.48 2dhjA3 VAL 28 HA 0.00 -0.05 0.40 -0.75 4.13 3.73 2dhjA3 VAL 28 HB 0.00 0.22 -0.09 -0.04 2.12 2.21 2dhjA3 VAL 28 HG13 -0.00 0.03 -0.13 -0.04 0.97 0.82 2dhjA3 VAL 28 HG23 0.00 -0.04 0.01 -0.04 0.95 0.89 2dhjA3 GLY 29 H -0.00 0.07 0.06 -0.55 8.43 8.00 2dhjA3 GLY 29 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.81 2dhjA3 GLY 29 HA3 -0.01 0.15 0.48 -0.51 4.01 4.11 2dhjA3 GLY 30 H -0.03 0.18 0.01 -0.55 8.43 8.05 2dhjA3 GLY 30 HA2 -0.02 0.12 0.52 -0.51 4.01 4.13 2dhjA3 GLY 30 HA3 -0.02 -0.03 0.33 -0.51 4.01 3.78 2dhjA3 SER 31 H -0.02 0.09 0.08 -0.55 8.46 8.07 2dhjA3 SER 31 HA -0.03 0.17 0.72 -0.75 4.49 4.59 2dhjA3 SER 31 HB2 -0.02 0.06 0.07 -0.04 3.95 4.02 2dhjA3 SER 31 HB3 -0.03 -0.10 0.19 -0.04 3.93 3.96 2dhjA3 ILE 32 H -0.04 0.05 0.13 -0.55 8.25 7.85 2dhjA3 ILE 32 HA -0.08 0.07 0.39 -0.75 4.18 3.81 2dhjA3 ILE 32 HB -0.04 -0.03 0.08 -0.04 1.89 1.86 2dhjA3 ILE 32 HG12 -0.04 -0.07 0.14 -0.04 1.49 1.48 2dhjA3 ILE 32 HG13 -0.04 -0.00 0.05 -0.04 1.21 1.17 2dhjA3 ILE 32 HG23 -0.07 -0.00 -0.09 -0.04 0.93 0.73 2dhjA3 ILE 32 HD13 -0.07 0.02 0.03 -0.04 0.88 0.82 2dhjA3 ARG 33 H -0.11 0.21 0.20 -0.55 8.46 8.20 2dhjA3 ARG 33 HA -0.04 0.13 0.80 -0.75 4.34 4.48 2dhjA3 ARG 33 HB2 -0.08 -0.02 0.02 -0.04 1.90 1.79 2dhjA3 ARG 33 HB3 -0.04 0.10 -0.01 -0.04 1.80 1.81 2dhjA3 ARG 33 HG2 -0.03 0.15 -0.45 -0.04 1.67 1.30 2dhjA3 ARG 33 HG3 -0.03 -0.08 -0.10 -0.04 1.67 1.43 2dhjA3 ARG 33 HD2 -0.01 0.02 0.09 -0.04 3.22 3.29 2dhjA3 ARG 33 HD3 -0.01 -0.08 -0.02 -0.04 3.22 3.07 2dhjA3 PRO 34 HA -0.06 0.01 0.41 -0.51 4.44 4.28 2dhjA3 PRO 34 HB2 0.11 0.07 0.03 -0.04 2.28 2.45 2dhjA3 PRO 34 HB3 0.05 -0.02 0.10 -0.04 2.02 2.11 2dhjA3 PRO 34 HG2 0.05 0.10 0.03 -0.04 2.03 2.17 2dhjA3 PRO 34 HG3 0.04 0.01 0.06 -0.04 2.03 2.09 2dhjA3 PRO 34 HD2 -0.00 0.11 0.20 -0.04 3.68 3.95 2dhjA3 PRO 34 HD3 -0.01 0.12 0.13 -0.04 3.65 3.86 2dhjA3 TRP 35 H 0.20 0.01 0.10 -0.55 7.97 7.73 2dhjA3 TRP 35 HA -0.06 0.06 0.20 -0.75 4.62 4.06 2dhjA3 TRP 35 HB2 -0.03 -0.02 -0.01 -0.04 3.23 3.13 2dhjA3 TRP 35 HB3 0.06 -0.05 -0.14 -0.04 3.23 3.06 2dhjA3 TRP 35 HD1 -0.08 -0.02 0.05 -0.04 7.22 7.13 2dhjA3 TRP 35 HE1 -0.09 -0.02 -0.02 -0.04 10.20 10.03 2dhjA3 TRP 35 HE3 -0.05 -0.02 -0.35 -0.04 7.59 7.12 2dhjA3 TRP 35 HZ2 -0.16 -0.01 -0.07 -0.04 7.44 7.16 2dhjA3 TRP 35 HZ3 -0.22 0.07 -0.36 -0.04 7.13 6.58 2dhjA3 TRP 35 HH2 -0.20 -0.02 -0.13 -0.04 7.19 6.80 2dhjA3 LYS 36 H 0.24 0.17 -0.14 -0.55 8.42 8.14 2dhjA3 LYS 36 HA 0.19 0.16 0.93 -0.75 4.32 4.85 2dhjA3 LYS 36 HB2 0.19 0.21 0.27 -0.04 1.87 2.51 2dhjA3 LYS 36 HB3 0.15 -0.03 0.02 -0.04 1.79 1.89 2dhjA3 LYS 36 HG2 0.07 -0.00 -0.09 -0.04 1.46 1.40 2dhjA3 LYS 36 HG3 0.01 0.06 -0.19 -0.04 1.46 1.29 2dhjA3 LYS 36 HD2 -0.03 0.03 0.05 -0.04 1.69 1.70 2dhjA3 LYS 36 HD3 0.12 -0.06 0.01 -0.04 1.68 1.72 2dhjA3 LYS 36 HE2 0.03 -0.06 -0.02 -0.04 2.99 2.89 2dhjA3 LYS 36 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 2dhjA3 GLN 37 H 0.22 0.20 0.01 -0.55 8.47 8.35 2dhjA3 GLN 37 HA -0.00 0.00 0.44 -0.75 4.36 4.05 2dhjA3 GLN 37 HB2 0.04 -0.02 0.02 -0.04 2.15 2.16 2dhjA3 GLN 37 HB3 0.14 0.05 0.11 -0.04 2.02 2.28 2dhjA3 GLN 37 HG2 0.32 0.00 -0.22 -0.04 2.40 2.47 2dhjA3 GLN 37 HG3 -0.38 -0.06 -0.20 -0.04 2.39 1.72 2dhjA3 GLN 37 HE21 -0.18 -0.03 -0.16 -0.04 6.97 6.57 2dhjA3 GLN 37 HE22 -0.02 0.01 -0.07 -0.04 7.69 7.57 2dhjA3 MET 38 H 0.14 0.39 0.27 -0.55 8.47 8.72 2dhjA3 MET 38 HA 0.16 0.16 0.63 -0.75 4.52 4.73 2dhjA3 MET 38 HB2 0.05 -0.05 -0.45 -0.04 2.15 1.66 2dhjA3 MET 38 HB3 0.11 0.04 -0.29 -0.04 2.03 1.85 2dhjA3 MET 38 HG2 0.17 0.11 0.09 -0.04 2.63 2.96 2dhjA3 MET 38 HG3 0.03 -0.06 -0.04 -0.04 2.56 2.45 2dhjA3 MET 38 HE3 -0.05 -0.03 -0.27 -0.04 2.10 1.71 2dhjA3 TYR 39 H -0.26 0.22 0.04 -0.55 8.29 7.74 2dhjA3 TYR 39 HA -0.64 -0.08 0.37 -0.75 4.56 3.46 2dhjA3 TYR 39 HB2 -1.29 -0.22 0.05 -0.04 3.06 1.57 2dhjA3 TYR 39 HB3 -0.34 0.06 0.01 -0.04 2.98 2.66 2dhjA3 TYR 39 HD2 -1.12 -0.00 -0.15 -0.04 7.15 5.84 2dhjA3 TYR 39 HE2 -0.16 -0.02 -0.08 -0.04 6.85 6.55 2dhjA3 VAL 40 H -0.32 0.24 0.49 -0.55 8.24 8.11 2dhjA3 VAL 40 HA -0.09 0.12 0.83 -0.75 4.13 4.24 2dhjA3 VAL 40 HB -0.38 -0.03 0.16 -0.04 2.12 1.83 2dhjA3 VAL 40 HG13 -0.32 -0.02 -0.24 -0.04 0.97 0.35 2dhjA3 VAL 40 HG23 0.07 0.03 0.03 -0.04 0.95 1.03 2dhjA3 VAL 41 H 0.03 0.62 0.24 -0.55 8.24 8.59 2dhjA3 VAL 41 HA 0.08 0.13 1.11 -0.75 4.13 4.70 2dhjA3 VAL 41 HB 0.26 0.10 0.18 -0.04 2.12 2.62 2dhjA3 VAL 41 HG13 0.11 -0.02 -0.17 -0.04 0.97 0.86 2dhjA3 VAL 41 HG23 -0.10 -0.01 -0.16 -0.04 0.95 0.65 2dhjA3 LEU 42 H 0.18 0.81 0.31 -0.55 8.37 9.12 2dhjA3 LEU 42 HA 0.09 0.25 1.06 -0.75 4.35 4.99 2dhjA3 LEU 42 HB2 0.35 -0.01 -0.12 -0.04 1.64 1.82 2dhjA3 LEU 42 HB3 0.18 0.03 0.11 -0.04 1.64 1.92 2dhjA3 LEU 42 HG 0.04 -0.11 -0.34 -0.04 1.64 1.18 2dhjA3 LEU 42 HD13 0.06 0.04 -0.26 -0.04 0.93 0.74 2dhjA3 LEU 42 HD23 0.06 0.01 -0.21 -0.04 0.89 0.71 2dhjA3 ARG 43 H 0.06 0.54 0.15 -0.55 8.46 8.66 2dhjA3 ARG 43 HA 0.04 0.03 1.11 -0.75 4.34 4.76 2dhjA3 ARG 43 HB2 0.36 -0.02 0.11 -0.04 1.90 2.31 2dhjA3 ARG 43 HB3 0.12 0.05 0.07 -0.04 1.80 2.00 2dhjA3 ARG 43 HG2 0.08 0.02 -0.03 -0.04 1.67 1.70 2dhjA3 ARG 43 HG3 0.24 -0.04 -0.23 -0.04 1.67 1.59 2dhjA3 ARG 43 HD2 0.05 0.05 -0.02 -0.04 3.22 3.27 2dhjA3 ARG 43 HD3 0.03 -0.05 -0.14 -0.04 3.22 3.02 2dhjA3 GLY 44 H -0.03 0.14 0.15 -0.55 8.43 8.14 2dhjA3 GLY 44 HA2 -0.09 0.08 0.40 -0.51 4.01 3.90 2dhjA3 GLY 44 HA3 -0.23 0.01 0.51 -0.51 4.01 3.79 2dhjA3 HIS 45 H -0.47 0.18 0.34 -0.55 8.41 7.92 2dhjA3 HIS 45 HA 0.00 0.26 0.79 -0.75 4.63 4.93 2dhjA3 HIS 45 HB2 -0.00 -0.20 0.20 -0.04 3.26 3.22 2dhjA3 HIS 45 HB3 0.01 0.16 -0.01 -0.04 3.20 3.31 2dhjA3 HIS 45 HD2 -0.01 0.00 -0.25 -0.04 6.97 6.67 2dhjA3 HIS 45 HE1 0.01 0.01 0.00 -0.04 7.75 7.74 2dhjA3 SER 46 H -0.03 0.54 0.12 -0.55 8.46 8.54 2dhjA3 SER 46 HA -0.04 0.18 0.80 -0.75 4.49 4.67 2dhjA3 SER 46 HB2 -0.13 0.08 0.09 -0.04 3.95 3.94 2dhjA3 SER 46 HB3 -0.51 0.01 -0.07 -0.04 3.93 3.32 2dhjA3 LEU 47 H -0.25 0.12 0.05 -0.55 8.37 7.74 2dhjA3 LEU 47 HA -0.11 0.31 1.14 -0.75 4.35 4.93 2dhjA3 LEU 47 HB2 -0.07 0.03 0.18 -0.04 1.64 1.74 2dhjA3 LEU 47 HB3 -0.08 -0.00 -0.04 -0.04 1.64 1.48 2dhjA3 LEU 47 HG -0.02 -0.01 -0.30 -0.04 1.64 1.27 2dhjA3 LEU 47 HD13 -0.02 -0.00 -0.15 -0.04 0.93 0.72 2dhjA3 LEU 47 HD23 -0.05 0.00 -0.20 -0.04 0.89 0.60 2dhjA3 TYR 48 H 0.03 0.67 0.28 -0.55 8.29 8.72 2dhjA3 TYR 48 HA -0.09 0.22 0.97 -0.75 4.56 4.90 2dhjA3 TYR 48 HB2 0.20 -0.08 0.14 -0.04 3.06 3.29 2dhjA3 TYR 48 HB3 0.09 0.10 0.01 -0.04 2.98 3.14 2dhjA3 TYR 48 HD2 0.00 0.07 -0.04 -0.04 7.15 7.15 2dhjA3 TYR 48 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 2dhjA3 LEU 49 H -0.16 0.28 0.15 -0.55 8.37 8.10 2dhjA3 LEU 49 HA 0.01 0.23 0.87 -0.75 4.35 4.70 2dhjA3 LEU 49 HB2 -0.25 0.03 -0.03 -0.04 1.64 1.36 2dhjA3 LEU 49 HB3 -0.13 0.00 -0.10 -0.04 1.64 1.37 2dhjA3 LEU 49 HG -0.15 -0.06 -0.16 -0.04 1.64 1.22 2dhjA3 LEU 49 HD13 -0.30 0.01 -0.10 -0.04 0.93 0.50 2dhjA3 LEU 49 HD23 -0.73 0.01 -0.05 -0.04 0.89 0.07 2dhjA3 TYR 50 H 0.10 0.47 -0.07 -0.55 8.29 8.24 2dhjA3 TYR 50 HA -0.00 0.11 0.75 -0.75 4.56 4.66 2dhjA3 TYR 50 HB2 0.01 -0.04 -0.07 -0.04 3.06 2.92 2dhjA3 TYR 50 HB3 -0.01 0.02 -0.03 -0.04 2.98 2.92 2dhjA3 TYR 50 HD2 0.01 0.12 -0.11 -0.04 7.15 7.14 2dhjA3 TYR 50 HE2 0.03 0.00 -0.07 -0.04 6.85 6.77 2dhjA3 LYS 51 H 0.08 0.16 0.09 -0.55 8.42 8.19 2dhjA3 LYS 51 HA 0.11 0.12 0.39 -0.75 4.32 4.19 2dhjA3 LYS 51 HB2 0.09 -0.04 0.14 -0.04 1.87 2.02 2dhjA3 LYS 51 HB3 0.11 0.04 0.01 -0.04 1.79 1.91 2dhjA3 LYS 51 HG2 0.05 -0.01 0.05 -0.04 1.46 1.51 2dhjA3 LYS 51 HG3 0.06 -0.04 0.06 -0.04 1.46 1.50 2dhjA3 LYS 51 HD2 0.10 -0.00 0.07 -0.04 1.69 1.81 2dhjA3 LYS 51 HD3 0.10 0.07 0.05 -0.04 1.68 1.86 2dhjA3 LYS 51 HE2 0.07 0.03 0.01 -0.04 2.99 3.06 2dhjA3 LYS 51 HE3 0.05 -0.00 0.00 -0.04 2.99 3.00 2dhjA3 ASP 52 H 0.11 0.15 -0.54 -0.55 8.40 7.58 2dhjA3 ASP 52 HA 0.19 -0.01 0.55 -0.75 4.63 4.60 2dhjA3 ASP 52 HB2 0.28 -0.12 -0.09 -0.04 2.71 2.75 2dhjA3 ASP 52 HB3 0.31 0.14 -0.03 -0.04 2.70 3.07 2dhjA3 LYS 53 H -0.91 0.09 0.09 -0.55 8.42 7.13 2dhjA3 LYS 53 HA -0.93 0.07 0.31 -0.75 4.32 3.03 2dhjA3 LYS 53 HB2 -1.33 -0.03 0.12 -0.04 1.87 0.58 2dhjA3 LYS 53 HB3 -0.07 -0.07 0.09 -0.04 1.79 1.70 2dhjA3 LYS 53 HG2 -0.49 0.01 -0.19 -0.04 1.46 0.75 2dhjA3 LYS 53 HG3 -2.09 0.04 -0.01 -0.04 1.46 -0.65 2dhjA3 LYS 53 HD2 -0.55 -0.04 -0.03 -0.04 1.69 1.03 2dhjA3 LYS 53 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.58 2dhjA3 LYS 53 HE2 -0.15 0.03 -0.06 -0.04 2.99 2.77 2dhjA3 LYS 53 HE3 0.10 0.01 -0.05 -0.04 2.99 3.02 2dhjA3 ARG 54 H 0.04 -0.04 -0.25 -0.55 8.46 7.66 2dhjA3 ARG 54 HA -0.07 0.05 0.37 -0.75 4.34 3.94 2dhjA3 ARG 54 HB2 0.01 -0.05 0.08 -0.04 1.90 1.90 2dhjA3 ARG 54 HB3 0.02 0.00 0.05 -0.04 1.80 1.83 2dhjA3 ARG 54 HG2 0.13 -0.10 -0.10 -0.04 1.67 1.55 2dhjA3 ARG 54 HG3 0.06 0.08 -0.29 -0.04 1.67 1.47 2dhjA3 ARG 54 HD2 0.04 0.01 -0.04 -0.04 3.22 3.19 2dhjA3 ARG 54 HD3 0.07 -0.01 -0.03 -0.04 3.22 3.20 2dhjA3 GLU 55 H -0.02 0.09 0.11 -0.55 8.60 8.23 2dhjA3 GLU 55 HA -0.00 -0.01 0.34 -0.75 4.29 3.87 2dhjA3 GLU 55 HB2 0.03 0.04 0.08 -0.04 2.09 2.20 2dhjA3 GLU 55 HB3 0.02 -0.02 0.01 -0.04 1.99 1.96 2dhjA3 GLU 55 HG2 0.04 -0.09 -0.92 -0.04 2.34 1.33 2dhjA3 GLU 55 HG3 0.05 0.05 -0.07 -0.04 2.34 2.33 2dhjA3 GLN 56 H -0.06 0.05 -0.21 -0.55 8.47 7.69 2dhjA3 GLN 56 HA 0.00 0.18 0.29 -0.75 4.36 4.08 2dhjA3 GLN 56 HB2 -0.09 -0.09 0.04 -0.04 2.15 1.96 2dhjA3 GLN 56 HB3 -0.14 0.01 0.03 -0.04 2.02 1.87 2dhjA3 GLN 56 HG2 -0.23 0.04 0.07 -0.04 2.40 2.24 2dhjA3 GLN 56 HG3 -0.36 -0.06 0.01 -0.04 2.39 1.94 2dhjA3 GLN 56 HE21 -1.21 -0.05 -0.04 -0.04 6.97 5.63 2dhjA3 GLN 56 HE22 -1.57 0.01 -0.09 -0.04 7.69 6.00 2dhjA3 THR 57 H 0.03 -0.12 -0.95 -0.55 8.28 6.69 2dhjA3 THR 57 HA 0.07 0.11 0.44 -0.75 4.39 4.26 2dhjA3 THR 57 HB 0.03 -0.00 0.15 -0.04 4.32 4.45 2dhjA3 THR 57 HG23 0.02 0.01 0.01 -0.04 1.22 1.22 2dhjA3 THR 58 H 0.13 0.66 -0.21 -0.55 8.28 8.32 2dhjA3 THR 58 HA 0.05 0.17 0.66 -0.75 4.39 4.52 2dhjA3 THR 58 HB 0.05 -0.19 0.14 -0.04 4.32 4.29 2dhjA3 THR 58 HG23 0.09 0.06 0.01 -0.04 1.22 1.34 2dhjA3 PRO 59 HA 0.01 0.14 0.44 -0.51 4.44 4.52 2dhjA3 PRO 59 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 2dhjA3 PRO 59 HB3 0.02 0.06 0.13 -0.04 2.02 2.18 2dhjA3 PRO 59 HG2 0.03 0.01 0.08 -0.04 2.03 2.11 2dhjA3 PRO 59 HG3 0.03 0.07 0.10 -0.04 2.03 2.18 2dhjA3 PRO 59 HD2 0.04 0.05 0.26 -0.04 3.68 4.00 2dhjA3 PRO 59 HD3 0.03 0.22 0.24 -0.04 3.65 4.10 2dhjA3 SER 60 H 0.01 0.07 -0.22 -0.55 8.46 7.78 2dhjA3 SER 60 HA -0.01 0.15 0.56 -0.75 4.49 4.44 2dhjA3 SER 60 HB2 -0.01 0.06 0.07 -0.04 3.95 4.03 2dhjA3 SER 60 HB3 0.01 -0.01 0.08 -0.04 3.93 3.97 2dhjA3 GLU 61 H -0.03 0.13 -0.37 -0.55 8.60 7.78 2dhjA3 GLU 61 HA -0.26 0.12 0.31 -0.75 4.29 3.71 2dhjA3 GLU 61 HB2 -0.02 0.04 0.02 -0.04 2.09 2.09 2dhjA3 GLU 61 HB3 -0.07 -0.02 0.01 -0.04 1.99 1.87 2dhjA3 GLU 61 HG2 -0.02 0.01 0.19 -0.04 2.34 2.49 2dhjA3 GLU 61 HG3 0.03 -0.19 0.24 -0.04 2.34 2.38 2dhjA3 GLU 62 H -0.04 0.05 -0.94 -0.55 8.60 7.13 2dhjA3 GLU 62 HA -0.02 -0.03 0.27 -0.75 4.29 3.75 2dhjA3 GLU 62 HB2 -0.02 0.03 0.10 -0.04 2.09 2.17 2dhjA3 GLU 62 HB3 -0.01 -0.03 -0.02 -0.04 1.99 1.88 2dhjA3 GLU 62 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.29 2dhjA3 GLU 62 HG3 -0.01 0.04 0.04 -0.04 2.34 2.37 2dhjA3 GLU 63 H -0.05 0.48 -0.08 -0.55 8.60 8.40 2dhjA3 GLU 63 HA -0.04 -0.13 0.36 -0.75 4.29 3.73 2dhjA3 GLU 63 HB2 -0.11 0.08 0.06 -0.04 2.09 2.07 2dhjA3 GLU 63 HB3 -0.13 0.02 0.04 -0.04 1.99 1.87 2dhjA3 GLU 63 HG2 -0.06 -0.06 0.01 -0.04 2.34 2.19 2dhjA3 GLU 63 HG3 -0.03 -0.03 0.06 -0.04 2.34 2.31 2dhjA3 GLN 64 H -0.02 -0.07 0.26 -0.55 8.47 8.09 2dhjA3 GLN 64 HA 0.01 0.09 0.48 -0.75 4.36 4.18 2dhjA3 GLN 64 HB2 0.00 -0.02 0.17 -0.04 2.15 2.26 2dhjA3 GLN 64 HB3 -0.01 -0.04 0.21 -0.04 2.02 2.15 2dhjA3 GLN 64 HG2 -0.02 -0.09 -0.00 -0.04 2.40 2.25 2dhjA3 GLN 64 HG3 -0.03 0.16 -0.39 -0.04 2.39 2.09 2dhjA3 GLN 64 HE21 -0.00 -0.03 -0.05 -0.04 6.97 6.85 2dhjA3 GLN 64 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61 2dhjA3 PRO 65 HA -0.20 0.36 0.62 -0.51 4.44 4.71 2dhjA3 PRO 65 HB2 -0.39 -0.18 -0.07 -0.04 2.28 1.59 2dhjA3 PRO 65 HB3 -0.79 0.05 -0.02 -0.04 2.02 1.21 2dhjA3 PRO 65 HG2 -0.03 -0.04 0.09 -0.04 2.03 2.02 2dhjA3 PRO 65 HG3 0.15 0.02 0.06 -0.04 2.03 2.22 2dhjA3 PRO 65 HD2 0.03 0.03 0.27 -0.04 3.68 3.97 2dhjA3 PRO 65 HD3 0.12 0.21 0.22 -0.04 3.65 4.16 2dhjA3 ILE 66 H -0.14 0.34 0.29 -0.55 8.25 8.19 2dhjA3 ILE 66 HA -0.03 0.14 0.79 -0.75 4.18 4.32 2dhjA3 ILE 66 HB 0.01 -0.04 0.13 -0.04 1.89 1.95 2dhjA3 ILE 66 HG12 0.02 -0.00 -0.07 -0.04 1.49 1.40 2dhjA3 ILE 66 HG13 -0.07 0.12 -0.06 -0.04 1.21 1.15 2dhjA3 ILE 66 HG23 0.06 0.01 -0.18 -0.04 0.93 0.77 2dhjA3 ILE 66 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.78 2dhjA3 SER 67 H -0.02 0.21 0.14 -0.55 8.46 8.25 2dhjA3 SER 67 HA 0.01 0.21 0.62 -0.75 4.49 4.58 2dhjA3 SER 67 HB2 -0.03 0.05 0.12 -0.04 3.95 4.05 2dhjA3 SER 67 HB3 -0.02 -0.04 0.18 -0.04 3.93 4.01 2dhjA3 VAL 68 H 0.04 0.63 0.32 -0.55 8.24 8.68 2dhjA3 VAL 68 HA 0.05 0.08 0.54 -0.75 4.13 4.04 2dhjA3 VAL 68 HB 0.06 -0.04 -0.04 -0.04 2.12 2.07 2dhjA3 VAL 68 HG13 0.05 0.02 -0.18 -0.04 0.97 0.81 2dhjA3 VAL 68 HG23 0.06 0.02 -0.30 -0.04 0.95 0.69 2dhjA3 ASN 69 H 0.04 0.18 -0.09 -0.55 8.53 8.11 2dhjA3 ASN 69 HA 0.05 0.15 0.27 -0.75 4.76 4.47 2dhjA3 ASN 69 HB2 -0.10 -0.04 0.11 -0.04 2.88 2.81 2dhjA3 ASN 69 HB3 -0.06 -0.02 -0.05 -0.04 2.79 2.61 2dhjA3 ASN 69 HD21 -0.02 0.03 -0.32 -0.04 7.03 6.69 2dhjA3 ASN 69 HD22 -0.01 -0.03 -0.05 -0.04 7.74 7.61 2dhjA3 ALA 70 H 0.01 -0.00 -0.80 -0.55 8.40 7.05 2dhjA3 ALA 70 HA 0.02 0.30 0.88 -0.75 4.34 4.79 2dhjA3 ALA 70 HB3 0.00 -0.04 0.05 -0.04 1.41 1.38 2dhjA3 CYS 71 H 0.04 0.42 0.06 -0.55 8.50 8.48 2dhjA3 CYS 71 HA 0.04 0.25 1.14 -0.75 4.58 5.26 2dhjA3 CYS 71 HB2 0.08 -0.12 -0.15 -0.04 2.97 2.75 2dhjA3 CYS 71 HB3 0.06 -0.09 -0.02 -0.04 2.97 2.88 2dhjA3 LEU 72 H 0.07 0.35 0.28 -0.55 8.37 8.53 2dhjA3 LEU 72 HA 0.06 0.20 0.94 -0.75 4.35 4.80 2dhjA3 LEU 72 HB2 0.05 -0.08 0.16 -0.04 1.64 1.73 2dhjA3 LEU 72 HB3 0.05 0.02 0.01 -0.04 1.64 1.68 2dhjA3 LEU 72 HG 0.04 0.02 -0.48 -0.04 1.64 1.17 2dhjA3 LEU 72 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.82 2dhjA3 LEU 72 HD23 0.03 0.04 -0.00 -0.04 0.89 0.92 2dhjA3 ILE 73 H 0.08 0.22 0.12 -0.55 8.25 8.12 2dhjA3 ILE 73 HA 0.16 0.32 0.94 -0.75 4.18 4.85 2dhjA3 ILE 73 HB 0.10 0.05 0.07 -0.04 1.89 2.06 2dhjA3 ILE 73 HG12 0.28 -0.01 -0.20 -0.04 1.49 1.51 2dhjA3 ILE 73 HG13 0.15 -0.07 -0.23 -0.04 1.21 1.02 2dhjA3 ILE 73 HG23 0.17 -0.05 -0.24 -0.04 0.93 0.77 2dhjA3 ILE 73 HD13 0.12 0.02 -0.12 -0.04 0.88 0.86 2dhjA3 ASP 74 H 0.16 0.58 0.22 -0.55 8.40 8.81 2dhjA3 ASP 74 HA 0.09 0.04 0.58 -0.75 4.63 4.60 2dhjA3 ASP 74 HB2 0.09 -0.00 -0.06 -0.04 2.71 2.69 2dhjA3 ASP 74 HB3 0.08 0.00 -0.08 -0.04 2.70 2.66 2dhjA3 ILE 75 H 0.10 0.16 0.08 -0.55 8.25 8.03 2dhjA3 ILE 75 HA 0.16 -0.02 0.49 -0.75 4.18 4.05 2dhjA3 ILE 75 HB 0.07 -0.02 0.18 -0.04 1.89 2.08 2dhjA3 ILE 75 HG12 0.09 -0.01 0.00 -0.04 1.49 1.52 2dhjA3 ILE 75 HG13 0.07 -0.03 0.09 -0.04 1.21 1.30 2dhjA3 ILE 75 HG23 0.07 0.04 -0.03 -0.04 0.93 0.97 2dhjA3 ILE 75 HD13 0.04 0.00 0.01 -0.04 0.88 0.89 2dhjA3 SER 76 H 0.11 -0.00 0.48 -0.55 8.46 8.50 2dhjA3 SER 76 HA 0.07 -0.00 0.36 -0.75 4.49 4.16 2dhjA3 SER 76 HB2 -0.07 0.09 -0.09 -0.04 3.95 3.83 2dhjA3 SER 76 HB3 -0.26 -0.05 0.04 -0.04 3.93 3.62 2dhjA3 TYR 77 H 0.13 0.04 0.14 -0.55 8.29 8.04 2dhjA3 TYR 77 HA 0.04 0.09 0.45 -0.75 4.56 4.38 2dhjA3 TYR 77 HB2 0.03 -0.08 0.04 -0.04 3.06 3.00 2dhjA3 TYR 77 HB3 0.03 0.07 0.12 -0.04 2.98 3.16 2dhjA3 TYR 77 HD2 0.03 -0.06 -0.08 -0.04 7.15 7.00 2dhjA3 TYR 77 HE2 0.02 0.03 -0.08 -0.04 6.85 6.78 2dhjA3 SER 78 H 0.12 0.12 0.20 -0.55 8.46 8.36 2dhjA3 SER 78 HA 0.01 0.17 0.42 -0.75 4.49 4.33 2dhjA3 SER 78 HB2 0.07 -0.08 0.14 -0.04 3.95 4.03 2dhjA3 SER 78 HB3 0.04 0.05 0.02 -0.04 3.93 4.00 2dhjA3 GLU 79 H 0.18 0.02 -0.09 -0.55 8.60 8.15 2dhjA3 GLU 79 HA 0.10 0.05 0.24 -0.75 4.29 3.93 2dhjA3 GLU 79 HB2 0.27 -0.06 -0.02 -0.04 2.09 2.23 2dhjA3 GLU 79 HB3 0.14 0.02 -0.04 -0.04 1.99 2.06 2dhjA3 GLU 79 HG2 0.04 0.01 0.02 -0.04 2.34 2.37 2dhjA3 GLU 79 HG3 0.06 0.03 0.04 -0.04 2.34 2.43 2dhjA3 THR 80 H 0.15 0.09 -1.14 -0.55 8.28 6.84 2dhjA3 THR 80 HA 0.22 -0.12 0.36 -0.75 4.39 4.10 2dhjA3 THR 80 HB -1.13 -0.05 0.01 -0.04 4.32 3.11 2dhjA3 THR 80 HG23 -0.19 0.00 -0.07 -0.04 1.22 0.91 2dhjA3 LYS 81 H 0.09 0.04 0.24 -0.55 8.42 8.25 2dhjA3 LYS 81 HA 0.01 0.07 0.37 -0.75 4.32 4.02 2dhjA3 LYS 81 HB2 0.05 -0.02 0.19 -0.04 1.87 2.05 2dhjA3 LYS 81 HB3 0.01 -0.07 0.04 -0.04 1.79 1.72 2dhjA3 LYS 81 HG2 -0.02 0.01 0.00 -0.04 1.46 1.41 2dhjA3 LYS 81 HG3 0.01 0.02 0.08 -0.04 1.46 1.53 2dhjA3 LYS 81 HD2 0.02 -0.00 0.03 -0.04 1.69 1.70 2dhjA3 LYS 81 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 2dhjA3 LYS 81 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 2dhjA3 LYS 81 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2dhjA3 ARG 82 H -0.06 -0.12 -0.39 -0.55 8.46 7.34 2dhjA3 ARG 82 HA -0.25 -0.01 0.30 -0.75 4.34 3.62 2dhjA3 ARG 82 HB2 -0.31 0.03 -0.12 -0.04 1.90 1.45 2dhjA3 ARG 82 HB3 -0.60 -0.04 0.07 -0.04 1.80 1.19 2dhjA3 ARG 82 HG2 -0.22 -0.07 0.00 -0.04 1.67 1.35 2dhjA3 ARG 82 HG3 -0.98 -0.00 -0.05 -0.04 1.67 0.60 2dhjA3 ARG 82 HD2 -1.97 -0.04 -0.03 -0.04 3.22 1.14 2dhjA3 ARG 82 HD3 -1.18 0.01 -0.00 -0.04 3.22 2.01 2dhjA3 LYS 83 H -0.22 0.11 0.16 -0.55 8.42 7.91 2dhjA3 LYS 83 HA -0.06 0.25 0.89 -0.75 4.32 4.65 2dhjA3 LYS 83 HB2 -0.07 -0.00 0.07 -0.04 1.87 1.83 2dhjA3 LYS 83 HB3 -0.03 -0.08 0.09 -0.04 1.79 1.73 2dhjA3 LYS 83 HG2 -0.04 0.13 -0.03 -0.04 1.46 1.48 2dhjA3 LYS 83 HG3 -0.08 0.02 -0.28 -0.04 1.46 1.08 2dhjA3 LYS 83 HD2 -0.04 0.02 -0.01 -0.04 1.69 1.63 2dhjA3 LYS 83 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.58 2dhjA3 LYS 83 HE2 -0.01 -0.06 0.03 -0.04 2.99 2.91 2dhjA3 LYS 83 HE3 -0.02 0.05 0.03 -0.04 2.99 3.00 2dhjA3 ASN 84 H -0.01 0.19 0.12 -0.55 8.53 8.29 2dhjA3 ASN 84 HA 0.06 0.03 0.30 -0.75 4.76 4.41 2dhjA3 ASN 84 HB2 0.06 0.24 -0.01 -0.04 2.88 3.12 2dhjA3 ASN 84 HB3 0.09 -0.07 0.03 -0.04 2.79 2.79 2dhjA3 ASN 84 HD21 0.01 0.28 -0.30 -0.04 7.03 6.98 2dhjA3 ASN 84 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.64 2dhjA3 VAL 85 H 0.02 0.14 -0.21 -0.55 8.24 7.64 2dhjA3 VAL 85 HA 0.04 0.24 1.12 -0.75 4.13 4.78 2dhjA3 VAL 85 HB -0.07 0.01 -0.08 -0.04 2.12 1.94 2dhjA3 VAL 85 HG13 0.06 -0.01 -0.19 -0.04 0.97 0.79 2dhjA3 VAL 85 HG23 -0.37 0.02 -0.27 -0.04 0.95 0.30 2dhjA3 PHE 86 H -0.31 0.71 0.29 -0.55 8.34 8.47 2dhjA3 PHE 86 HA 0.07 -0.07 0.98 -0.75 4.62 4.85 2dhjA3 PHE 86 HB2 0.11 0.02 -0.20 -0.04 3.15 3.04 2dhjA3 PHE 86 HB3 0.08 -0.02 -0.16 -0.04 3.06 2.92 2dhjA3 PHE 86 HD2 0.08 -0.02 -0.21 -0.04 7.28 7.09 2dhjA3 PHE 86 HE2 -0.18 0.03 -0.31 -0.04 7.38 6.88 2dhjA3 PHE 86 HZ -0.47 0.04 -0.17 -0.04 7.32 6.69 2dhjA3 ARG 87 H 0.16 0.63 0.28 -0.55 8.46 8.97 2dhjA3 ARG 87 HA 0.04 0.08 0.89 -0.75 4.34 4.60 2dhjA3 ARG 87 HB2 0.07 -0.12 0.15 -0.04 1.90 1.96 2dhjA3 ARG 87 HB3 0.09 0.08 0.18 -0.04 1.80 2.11 2dhjA3 ARG 87 HG2 0.04 0.05 -0.16 -0.04 1.67 1.56 2dhjA3 ARG 87 HG3 -0.01 0.04 0.03 -0.04 1.67 1.69 2dhjA3 ARG 87 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.16 2dhjA3 ARG 87 HD3 0.10 -0.09 0.01 -0.04 3.22 3.20 2dhjA3 LEU 88 H 0.10 0.49 0.38 -0.55 8.37 8.79 2dhjA3 LEU 88 HA 0.16 0.34 1.00 -0.75 4.35 5.09 2dhjA3 LEU 88 HB2 0.31 -0.04 -0.17 -0.04 1.64 1.70 2dhjA3 LEU 88 HB3 0.43 0.04 0.00 -0.04 1.64 2.07 2dhjA3 LEU 88 HG 0.15 -0.05 -0.28 -0.04 1.64 1.43 2dhjA3 LEU 88 HD13 0.17 0.00 -0.20 -0.04 0.93 0.85 2dhjA3 LEU 88 HD23 0.22 -0.02 -0.35 -0.04 0.89 0.70 2dhjA3 THR 89 H 0.09 0.46 0.24 -0.55 8.28 8.53 2dhjA3 THR 89 HA 0.04 0.10 1.06 -0.75 4.39 4.84 2dhjA3 THR 89 HB 0.04 -0.01 0.14 -0.04 4.32 4.45 2dhjA3 THR 89 HG23 0.02 0.01 -0.14 -0.04 1.22 1.06 2dhjA3 THR 90 H 0.05 0.48 0.19 -0.55 8.28 8.44 2dhjA3 THR 90 HA 0.04 0.23 0.98 -0.75 4.39 4.89 2dhjA3 THR 90 HB 0.03 0.15 0.04 -0.04 4.32 4.51 2dhjA3 THR 90 HG23 0.09 0.00 -0.28 -0.04 1.22 0.99 2dhjA3 SER 91 H 0.02 0.39 0.17 -0.55 8.46 8.50 2dhjA3 SER 91 HA 0.01 0.04 0.27 -0.75 4.49 4.06 2dhjA3 SER 91 HB2 0.00 0.12 0.18 -0.04 3.95 4.21 2dhjA3 SER 91 HB3 -0.00 -0.05 0.03 -0.04 3.93 3.88 2dhjA3 ASP 92 H 0.01 -0.10 -0.84 -0.55 8.40 6.93 2dhjA3 ASP 92 HA 0.00 0.09 0.60 -0.75 4.63 4.57 2dhjA3 ASP 92 HB2 0.00 -0.04 0.06 -0.04 2.71 2.69 2dhjA3 ASP 92 HB3 0.01 -0.08 0.12 -0.04 2.70 2.71 2dhjA3 CYS 93 H 0.02 0.06 0.13 -0.55 8.50 8.16 2dhjA3 CYS 93 HA 0.00 0.15 0.68 -0.75 4.58 4.65 2dhjA3 CYS 93 HB2 0.03 -0.09 -0.05 -0.04 2.97 2.82 2dhjA3 CYS 93 HB3 0.01 0.11 0.15 -0.04 2.97 3.20 2dhjA3 GLU 94 H -0.02 0.11 0.27 -0.55 8.60 8.40 2dhjA3 GLU 94 HA 0.00 0.17 1.06 -0.75 4.29 4.77 2dhjA3 GLU 94 HB2 -0.02 0.03 0.10 -0.04 2.09 2.16 2dhjA3 GLU 94 HB3 -0.06 -0.12 0.10 -0.04 1.99 1.86 2dhjA3 GLU 94 HG2 0.00 0.09 0.18 -0.04 2.34 2.58 2dhjA3 GLU 94 HG3 -0.02 -0.02 0.00 -0.04 2.34 2.27 2dhjA3 CYS 95 H -0.06 0.62 0.40 -0.55 8.50 8.91 2dhjA3 CYS 95 HA -0.37 0.05 0.57 -0.75 4.58 4.07 2dhjA3 CYS 95 HB2 -0.74 -0.04 -0.10 -0.04 2.97 2.06 2dhjA3 CYS 95 HB3 -0.04 0.12 -0.28 -0.04 2.97 2.73 2dhjA3 LEU 96 H -0.64 0.35 0.14 -0.55 8.37 7.68 2dhjA3 LEU 96 HA -0.20 0.13 1.02 -0.75 4.35 4.54 2dhjA3 LEU 96 HB2 -0.69 0.09 0.19 -0.04 1.64 1.19 2dhjA3 LEU 96 HB3 0.10 -0.00 0.00 -0.04 1.64 1.70 2dhjA3 LEU 96 HG -0.22 0.01 -0.09 -0.04 1.64 1.30 2dhjA3 LEU 96 HD13 -0.41 -0.01 -0.04 -0.04 0.93 0.43 2dhjA3 LEU 96 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 2dhjA3 PHE 97 H -0.12 0.27 0.22 -0.55 8.34 8.16 2dhjA3 PHE 97 HA -0.12 0.36 0.83 -0.75 4.62 4.94 2dhjA3 PHE 97 HB2 -1.39 0.12 0.07 -0.04 3.15 1.91 2dhjA3 PHE 97 HB3 -1.24 -0.00 -0.05 -0.04 3.06 1.73 2dhjA3 PHE 97 HD2 -0.12 -0.04 -0.18 -0.04 7.28 6.90 2dhjA3 PHE 97 HE2 0.03 -0.01 -0.15 -0.04 7.38 7.20 2dhjA3 PHE 97 HZ 0.06 -0.00 -0.14 -0.04 7.32 7.19 2dhjA3 GLN 98 H 0.04 0.12 0.23 -0.55 8.47 8.31 2dhjA3 GLN 98 HA -0.10 0.24 1.05 -0.75 4.36 4.80 2dhjA3 GLN 98 HB2 -0.62 0.00 -0.02 -0.04 2.15 1.48 2dhjA3 GLN 98 HB3 0.04 -0.22 0.11 -0.04 2.02 1.90 2dhjA3 GLN 98 HG2 0.01 0.02 -0.10 -0.04 2.40 2.29 2dhjA3 GLN 98 HG3 -0.18 0.31 0.13 -0.04 2.39 2.61 2dhjA3 GLN 98 HE21 -0.23 0.22 0.13 -0.04 6.97 7.05 2dhjA3 GLN 98 HE22 -0.40 -0.02 0.04 -0.04 7.69 7.27 2dhjA3 ALA 99 H 0.07 0.47 0.24 -0.55 8.40 8.63 2dhjA3 ALA 99 HA 0.20 0.15 0.85 -0.75 4.34 4.79 2dhjA3 ALA 99 HB3 0.26 0.02 -0.06 -0.04 1.41 1.59 2dhjA3 GLU 100 H 0.17 0.16 0.14 -0.55 8.60 8.51 2dhjA3 GLU 100 HA 0.07 0.12 0.46 -0.75 4.29 4.18 2dhjA3 GLU 100 HB2 0.13 -0.04 0.23 -0.04 2.09 2.36 2dhjA3 GLU 100 HB3 0.07 0.02 0.03 -0.04 1.99 2.07 2dhjA3 GLU 100 HG2 0.07 0.03 0.04 -0.04 2.34 2.44 2dhjA3 GLU 100 HG3 0.12 0.04 0.07 -0.04 2.34 2.53 2dhjA3 ASP 101 H 0.10 0.07 0.08 -0.55 8.40 8.10 2dhjA3 ASP 101 HA 0.04 0.29 0.94 -0.75 4.63 5.14 2dhjA3 ASP 101 HB2 0.05 -0.06 0.10 -0.04 2.71 2.76 2dhjA3 ASP 101 HB3 0.03 -0.02 0.05 -0.04 2.70 2.72 2dhjA3 ARG 102 H 0.03 0.25 0.11 -0.55 8.46 8.30 2dhjA3 ARG 102 HA 0.04 0.07 0.31 -0.75 4.34 4.02 2dhjA3 ARG 102 HB2 0.02 0.07 0.16 -0.04 1.90 2.10 2dhjA3 ARG 102 HB3 0.02 -0.04 0.11 -0.04 1.80 1.84 2dhjA3 ARG 102 HG2 0.02 -0.01 -0.15 -0.04 1.67 1.49 2dhjA3 ARG 102 HG3 0.02 0.01 0.04 -0.04 1.67 1.71 2dhjA3 ARG 102 HD2 0.01 0.01 0.02 -0.04 3.22 3.23 2dhjA3 ARG 102 HD3 0.01 0.02 -0.03 -0.04 3.22 3.18 2dhjA3 ASP 103 H 0.03 0.07 -0.25 -0.55 8.40 7.70 2dhjA3 ASP 103 HA 0.01 0.07 0.31 -0.75 4.63 4.27 2dhjA3 ASP 103 HB2 0.02 -0.07 0.04 -0.04 2.71 2.66 2dhjA3 ASP 103 HB3 0.01 0.09 -0.00 -0.04 2.70 2.76 2dhjA3 ASP 104 H 0.06 0.10 -0.17 -0.55 8.40 7.84 2dhjA3 ASP 104 HA 0.06 0.05 0.36 -0.75 4.63 4.35 2dhjA3 ASP 104 HB2 0.12 -0.10 0.20 -0.04 2.71 2.89 2dhjA3 ASP 104 HB3 0.19 -0.03 0.09 -0.04 2.70 2.91 2dhjA3 MET 105 H 0.10 0.32 -0.22 -0.55 8.47 8.12 2dhjA3 MET 105 HA 0.00 0.01 0.28 -0.75 4.52 4.05 2dhjA3 MET 105 HB2 0.11 0.00 0.02 -0.04 2.15 2.24 2dhjA3 MET 105 HB3 0.03 0.03 0.15 -0.04 2.03 2.20 2dhjA3 MET 105 HG2 -0.12 -0.03 -0.30 -0.04 2.63 2.15 2dhjA3 MET 105 HG3 0.03 0.02 -0.18 -0.04 2.56 2.39 2dhjA3 MET 105 HE3 0.04 -0.00 -0.04 -0.04 2.10 2.06 2dhjA3 LEU 106 H -0.01 0.42 -0.02 -0.55 8.37 8.21 2dhjA3 LEU 106 HA -0.05 -0.04 0.28 -0.75 4.35 3.78 2dhjA3 LEU 106 HB2 -0.01 0.13 0.10 -0.04 1.64 1.81 2dhjA3 LEU 106 HB3 -0.03 0.02 -0.05 -0.04 1.64 1.55 2dhjA3 LEU 106 HG -0.00 -0.01 -0.03 -0.04 1.64 1.56 2dhjA3 LEU 106 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 2dhjA3 LEU 106 HD23 0.00 0.02 -0.04 -0.04 0.89 0.83 2dhjA3 ALA 107 H -0.03 0.50 -0.34 -0.55 8.40 7.98 2dhjA3 ALA 107 HA -0.09 -0.00 0.36 -0.75 4.34 3.85 2dhjA3 ALA 107 HB3 -0.15 0.04 0.09 -0.04 1.41 1.35 2dhjA3 TRP 108 H 0.03 0.59 0.00 -0.55 7.97 8.05 2dhjA3 TRP 108 HA -0.13 -0.02 0.34 -0.75 4.62 4.06 2dhjA3 TRP 108 HB2 -0.42 0.14 0.16 -0.04 3.23 3.08 2dhjA3 TRP 108 HB3 -0.35 -0.05 -0.11 -0.04 3.23 2.68 2dhjA3 TRP 108 HD1 -0.01 0.02 -0.16 -0.04 7.22 7.03 2dhjA3 TRP 108 HE1 0.03 -0.07 -0.18 -0.04 10.20 9.94 2dhjA3 TRP 108 HE3 -0.11 -0.03 -0.15 -0.04 7.59 7.26 2dhjA3 TRP 108 HZ2 -0.13 -0.08 -0.48 -0.04 7.44 6.71 2dhjA3 TRP 108 HZ3 -0.11 -0.01 -0.24 -0.04 7.13 6.73 2dhjA3 TRP 108 HH2 -0.15 0.05 -0.33 -0.04 7.19 6.73 2dhjA3 ILE 109 H -0.23 0.48 -0.08 -0.55 8.25 7.87 2dhjA3 ILE 109 HA -0.06 -0.05 0.22 -0.75 4.18 3.53 2dhjA3 ILE 109 HB -0.10 0.11 0.02 -0.04 1.89 1.88 2dhjA3 ILE 109 HG12 -0.17 -0.06 -0.12 -0.04 1.49 1.11 2dhjA3 ILE 109 HG13 -0.61 0.07 -0.13 -0.04 1.21 0.50 2dhjA3 ILE 109 HG23 0.00 -0.01 -0.19 -0.04 0.93 0.68 2dhjA3 ILE 109 HD13 -0.04 -0.03 -0.17 -0.04 0.88 0.61 2dhjA3 LYS 110 H -0.05 0.59 -0.32 -0.55 8.42 8.09 2dhjA3 LYS 110 HA -0.01 -0.02 0.35 -0.75 4.32 3.88 2dhjA3 LYS 110 HB2 -0.03 -0.06 0.06 -0.04 1.87 1.79 2dhjA3 LYS 110 HB3 -0.06 0.15 0.18 -0.04 1.79 2.02 2dhjA3 LYS 110 HG2 -0.05 0.04 -0.27 -0.04 1.46 1.15 2dhjA3 LYS 110 HG3 -0.02 -0.04 -0.08 -0.04 1.46 1.27 2dhjA3 LYS 110 HD2 -0.05 0.02 -0.03 -0.04 1.69 1.59 2dhjA3 LYS 110 HD3 -0.04 0.00 -0.06 -0.04 1.68 1.54 2dhjA3 LYS 110 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.86 2dhjA3 LYS 110 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.86 2dhjA3 THR 111 H -0.08 0.63 0.09 -0.55 8.28 8.38 2dhjA3 THR 111 HA -0.07 -0.02 0.33 -0.75 4.39 3.88 2dhjA3 THR 111 HB -0.15 -0.01 0.14 -0.04 4.32 4.25 2dhjA3 THR 111 HG23 -0.16 -0.02 -0.20 -0.04 1.22 0.81 2dhjA3 ILE 112 H 0.05 0.65 -0.19 -0.55 8.25 8.21 2dhjA3 ILE 112 HA 0.06 -0.01 0.33 -0.75 4.18 3.82 2dhjA3 ILE 112 HB 0.10 0.05 -0.02 -0.04 1.89 1.98 2dhjA3 ILE 112 HG12 0.23 -0.05 -0.14 -0.04 1.49 1.49 2dhjA3 ILE 112 HG13 0.28 0.05 -0.05 -0.04 1.21 1.45 2dhjA3 ILE 112 HG23 0.08 -0.03 -0.18 -0.04 0.93 0.76 2dhjA3 ILE 112 HD13 0.21 -0.04 -0.30 -0.04 0.88 0.71 2dhjA3 GLN 113 H 0.04 0.66 -0.02 -0.55 8.47 8.60 2dhjA3 GLN 113 HA 0.04 -0.04 0.29 -0.75 4.36 3.90 2dhjA3 GLN 113 HB2 0.02 0.20 0.22 -0.04 2.15 2.54 2dhjA3 GLN 113 HB3 0.02 -0.07 -0.04 -0.04 2.02 1.89 2dhjA3 GLN 113 HG2 0.05 -0.08 0.05 -0.04 2.40 2.38 2dhjA3 GLN 113 HG3 0.04 0.05 0.04 -0.04 2.39 2.49 2dhjA3 GLN 113 HE21 0.06 -0.07 0.04 -0.04 6.97 6.95 2dhjA3 GLN 113 HE22 0.04 -0.02 0.00 -0.04 7.69 7.67 2dhjA3 GLU 114 H 0.01 0.64 -0.57 -0.55 8.60 8.13 2dhjA3 GLU 114 HA 0.01 -0.01 0.40 -0.75 4.29 3.93 2dhjA3 GLU 114 HB2 -0.01 0.28 0.13 -0.04 2.09 2.45 2dhjA3 GLU 114 HB3 -0.01 -0.10 -0.02 -0.04 1.99 1.82 2dhjA3 GLU 114 HG2 -0.01 0.02 -0.10 -0.04 2.34 2.21 2dhjA3 GLU 114 HG3 -0.02 -0.09 -0.15 -0.04 2.34 2.04 2dhjA3 SER 115 H 0.02 0.46 -0.04 -0.55 8.46 8.35 2dhjA3 SER 115 HA 0.02 0.01 0.55 -0.75 4.49 4.32 2dhjA3 SER 115 HB2 0.04 0.07 0.21 -0.04 3.95 4.22 2dhjA3 SER 115 HB3 0.05 -0.09 0.03 -0.04 3.93 3.88 2dhjA3 SER 116 H 0.04 0.56 -0.15 -0.55 8.46 8.36 2dhjA3 SER 116 HA 0.04 0.14 0.61 -0.75 4.49 4.53 2dhjA3 SER 116 HB2 0.04 -0.15 0.08 -0.04 3.95 3.88 2dhjA3 SER 116 HB3 0.05 -0.09 -0.09 -0.04 3.93 3.76 2dhjA3 ASN 117 H 0.03 0.37 -0.97 -0.55 8.53 7.41 2dhjA3 ASN 117 HA 0.02 0.01 0.84 -0.75 4.76 4.88 2dhjA3 ASN 117 HB2 0.02 -0.00 -0.01 -0.04 2.88 2.85 2dhjA3 ASN 117 HB3 0.02 0.15 0.01 -0.04 2.79 2.93 2dhjA3 ASN 117 HD21 0.01 0.07 -0.07 -0.04 7.03 6.99 2dhjA3 ASN 117 HD22 0.01 -0.07 -0.12 -0.04 7.74 7.51 2dhjA3 LEU 118 H 0.01 0.08 0.10 -0.55 8.37 8.02 2dhjA3 LEU 118 HA 0.01 -0.06 0.37 -0.75 4.35 3.91 2dhjA3 LEU 118 HB2 0.01 -0.03 0.14 -0.04 1.64 1.72 2dhjA3 LEU 118 HB3 0.01 0.08 -0.03 -0.04 1.64 1.65 2dhjA3 LEU 118 HG 0.01 0.03 0.08 -0.04 1.64 1.72 2dhjA3 LEU 118 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 2dhjA3 LEU 118 HD23 0.01 -0.03 0.02 -0.04 0.89 0.85 2dhjA3 ASN 119 H 0.01 -0.02 0.16 -0.55 8.53 8.14 2dhjA3 ASN 119 HA 0.01 0.17 0.43 -0.75 4.76 4.61 2dhjA3 ASN 119 HB2 0.01 -0.06 0.07 -0.04 2.88 2.86 2dhjA3 ASN 119 HB3 0.01 -0.00 0.05 -0.04 2.79 2.81 2dhjA3 ASN 119 HD21 0.01 -0.07 0.11 -0.04 7.03 7.04 2dhjA3 ASN 119 HD22 0.01 0.01 0.06 -0.04 7.74 7.78 2dhjA3 SER 120 H 0.00 0.11 0.13 -0.55 8.46 8.16 2dhjA3 SER 120 HA 0.00 0.06 0.50 -0.75 4.49 4.30 2dhjA3 SER 120 HB2 0.00 -0.01 0.05 -0.04 3.95 3.95 2dhjA3 SER 120 HB3 0.00 0.04 0.13 -0.04 3.93 4.06 2dhjA3 GLY 121 H 0.00 0.20 0.16 -0.55 8.43 8.24 2dhjA3 GLY 121 HA2 0.00 0.01 0.30 -0.51 4.01 3.81 2dhjA3 GLY 121 HA3 0.00 0.17 0.89 -0.51 4.01 4.57 2dhjA3 PRO 122 HA 0.00 0.04 0.41 -0.51 4.44 4.39 2dhjA3 PRO 122 HB2 0.00 -0.04 0.07 -0.04 2.28 2.27 2dhjA3 PRO 122 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 2dhjA3 PRO 122 HG2 0.00 0.04 0.15 -0.04 2.03 2.18 2dhjA3 PRO 122 HG3 0.00 0.07 0.10 -0.04 2.03 2.16 2dhjA3 PRO 122 HD2 0.00 0.11 0.19 -0.04 3.68 3.93 2dhjA3 PRO 122 HD3 0.00 0.08 0.21 -0.04 3.65 3.91 2dhjA3 SER 123 H 0.00 0.23 0.25 -0.55 8.46 8.39 2dhjA3 SER 123 HA 0.00 0.14 0.53 -0.75 4.49 4.41 2dhjA3 SER 123 HB2 0.00 0.08 0.09 -0.04 3.95 4.08 2dhjA3 SER 123 HB3 0.00 -0.06 0.18 -0.04 3.93 4.01 2dhjA3 SER 124 H 0.00 0.11 0.01 -0.55 8.46 8.03 2dhjA3 SER 124 HA 0.00 0.24 0.77 -0.75 4.49 4.75 2dhjA3 SER 124 HB2 0.00 0.03 0.17 -0.04 3.95 4.11 2dhjA3 SER 124 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 2dhjA3 GLY 125 H 0.00 0.29 -0.83 -0.55 8.43 7.35 2dhjA3 GLY 125 HA2 0.00 0.03 0.06 -0.51 4.01 3.60 2dhjA3 GLY 125 HA3 0.00 0.09 0.08 -0.51 4.01 3.67