============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 22 0.900 -9.416 -2.301 -1.096 -99.200 -91.000 PHE 32 1.000 0.248 0.076 -3.289 -99.200 -91.000 TYR 77 0.840 6.863 8.891 -1.735 -99.200 -91.000 TYR 78 0.840 6.456 1.387 -9.250 -99.200 -91.000 TYR 81 0.840 0.907 -5.987 -2.348 -99.200 -91.000 TYR 89 0.840 -0.968 -12.089 2.820 -99.200 -91.000 TRP 92 1.040 -0.568 -2.798 9.014 -99.200 -91.000 TRP6 92 1.020 -0.075 -2.308 11.269 -99.200 -91.000 HIS 99 0.900 -5.512 6.869 10.696 -99.200 -91.000 PHE 105 1.000 -4.556 -1.478 0.848 -99.200 -91.000 HIS 113 0.900 -1.898 -23.306 -14.054 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ds4A20 GLY 1 HA2 0.00 -0.04 0.14 -0.51 4.01 3.60 2ds4A20 GLY 1 HA3 0.00 -0.02 0.13 -0.51 4.01 3.61 2ds4A20 SER 2 H 0.00 0.10 0.08 -0.55 8.46 8.10 2ds4A20 SER 2 HA 0.00 0.11 0.88 -0.75 4.49 4.72 2ds4A20 SER 2 HB2 0.00 0.05 0.05 -0.04 3.95 4.01 2ds4A20 SER 2 HB3 0.00 -0.03 0.05 -0.04 3.93 3.90 2ds4A20 SER 3 H 0.00 0.11 0.13 -0.55 8.46 8.16 2ds4A20 SER 3 HA 0.00 0.06 0.26 -0.75 4.49 4.05 2ds4A20 SER 3 HB2 0.00 0.05 0.11 -0.04 3.95 4.07 2ds4A20 SER 3 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.87 2ds4A20 GLY 4 H 0.00 0.11 0.00 -0.55 8.43 8.00 2ds4A20 GLY 4 HA2 0.00 0.15 0.73 -0.51 4.01 4.39 2ds4A20 GLY 4 HA3 0.00 0.04 0.36 -0.51 4.01 3.90 2ds4A20 SER 5 H 0.01 0.12 -0.05 -0.55 8.46 7.99 2ds4A20 SER 5 HA 0.01 0.09 0.39 -0.75 4.49 4.22 2ds4A20 SER 5 HB2 0.01 -0.19 0.06 -0.04 3.95 3.78 2ds4A20 SER 5 HB3 0.01 0.10 0.04 -0.04 3.93 4.04 2ds4A20 SER 6 H 0.01 0.01 0.10 -0.55 8.46 8.04 2ds4A20 SER 6 HA 0.01 0.21 0.49 -0.75 4.49 4.44 2ds4A20 SER 6 HB2 0.01 -0.18 0.25 -0.04 3.95 3.99 2ds4A20 SER 6 HB3 0.01 0.06 0.05 -0.04 3.93 4.00 2ds4A20 GLY 7 H 0.01 -0.01 -0.02 -0.55 8.43 7.87 2ds4A20 GLY 7 HA2 0.01 0.15 0.35 -0.51 4.01 4.00 2ds4A20 GLY 7 HA3 0.01 0.07 0.36 -0.51 4.01 3.93 2ds4A20 GLU 8 H 0.01 0.07 0.15 -0.55 8.60 8.28 2ds4A20 GLU 8 HA 0.01 0.27 0.84 -0.75 4.29 4.66 2ds4A20 GLU 8 HB2 0.01 -0.01 0.17 -0.04 2.09 2.22 2ds4A20 GLU 8 HB3 0.01 0.06 -0.10 -0.04 1.99 1.92 2ds4A20 GLU 8 HG2 0.01 -0.07 -0.04 -0.04 2.34 2.20 2ds4A20 GLU 8 HG3 0.01 0.02 -0.31 -0.04 2.34 2.02 2ds4A20 VAL 9 H 0.02 0.18 0.14 -0.55 8.24 8.03 2ds4A20 VAL 9 HA 0.02 0.20 0.75 -0.75 4.13 4.35 2ds4A20 VAL 9 HB 0.04 0.03 -0.00 -0.04 2.12 2.14 2ds4A20 VAL 9 HG13 0.03 0.00 0.02 -0.04 0.97 0.98 2ds4A20 VAL 9 HG23 0.04 0.04 -0.08 -0.04 0.95 0.91 2ds4A20 ASP 10 H 0.02 0.55 0.20 -0.55 8.40 8.62 2ds4A20 ASP 10 HA 0.00 0.28 0.93 -0.75 4.63 5.09 2ds4A20 ASP 10 HB2 0.01 -0.09 -0.35 -0.04 2.71 2.24 2ds4A20 ASP 10 HB3 0.01 0.01 -0.12 -0.04 2.70 2.56 2ds4A20 PRO 11 HA 0.01 0.08 0.45 -0.51 4.44 4.47 2ds4A20 PRO 11 HB2 -0.04 0.12 -0.28 -0.04 2.28 2.04 2ds4A20 PRO 11 HB3 -0.02 0.06 0.04 -0.04 2.02 2.07 2ds4A20 PRO 11 HG2 -0.06 -0.02 0.06 -0.04 2.03 1.98 2ds4A20 PRO 11 HG3 -0.05 0.20 0.03 -0.04 2.03 2.17 2ds4A20 PRO 11 HD2 -0.02 0.09 0.23 -0.04 3.68 3.95 2ds4A20 PRO 11 HD3 -0.01 0.25 0.11 -0.04 3.65 3.96 2ds4A20 ALA 12 H -0.02 0.15 -0.04 -0.55 8.40 7.95 2ds4A20 ALA 12 HA 0.02 0.15 0.33 -0.75 4.34 4.09 2ds4A20 ALA 12 HB3 0.00 0.01 0.04 -0.04 1.41 1.43 2ds4A20 LYS 13 H 0.01 -0.07 -0.77 -0.55 8.42 7.03 2ds4A20 LYS 13 HA 0.02 0.16 0.68 -0.75 4.32 4.42 2ds4A20 LYS 13 HB2 0.02 0.04 -0.04 -0.04 1.87 1.85 2ds4A20 LYS 13 HB3 0.02 -0.08 0.02 -0.04 1.79 1.71 2ds4A20 LYS 13 HG2 0.01 -0.15 -0.15 -0.04 1.46 1.13 2ds4A20 LYS 13 HG3 0.01 0.06 0.02 -0.04 1.46 1.51 2ds4A20 LYS 13 HD2 0.01 0.23 -0.06 -0.04 1.69 1.83 2ds4A20 LYS 13 HD3 0.01 -0.06 -0.05 -0.04 1.68 1.53 2ds4A20 LYS 13 HE2 0.01 0.09 -0.17 -0.04 2.99 2.88 2ds4A20 LYS 13 HE3 0.01 -0.04 -0.10 -0.04 2.99 2.82 2ds4A20 CYS 14 H 0.03 0.13 -0.02 -0.55 8.50 8.08 2ds4A20 CYS 14 HA 0.04 -0.13 0.38 -0.75 4.58 4.12 2ds4A20 CYS 14 HB2 0.04 0.14 0.23 -0.04 2.97 3.34 2ds4A20 CYS 14 HB3 0.06 0.09 0.14 -0.04 2.97 3.22 2ds4A20 VAL 15 H 0.06 0.32 0.27 -0.55 8.24 8.34 2ds4A20 VAL 15 HA 0.04 0.24 0.76 -0.75 4.13 4.42 2ds4A20 VAL 15 HB 0.03 -0.03 0.11 -0.04 2.12 2.20 2ds4A20 VAL 15 HG13 0.02 0.09 -0.04 -0.04 0.97 1.01 2ds4A20 VAL 15 HG23 0.04 -0.01 -0.08 -0.04 0.95 0.86 2ds4A20 LEU 16 H 0.03 0.24 0.19 -0.55 8.37 8.28 2ds4A20 LEU 16 HA 0.11 0.16 1.05 -0.75 4.35 4.92 2ds4A20 LEU 16 HB2 -0.08 0.00 -0.02 -0.04 1.64 1.51 2ds4A20 LEU 16 HB3 0.00 0.01 0.01 -0.04 1.64 1.62 2ds4A20 LEU 16 HG 0.06 -0.08 -0.57 -0.04 1.64 1.01 2ds4A20 LEU 16 HD13 -0.07 0.02 -0.10 -0.04 0.93 0.73 2ds4A20 LEU 16 HD23 0.21 -0.01 -0.12 -0.04 0.89 0.92 2ds4A20 GLN 17 H 0.15 0.50 0.34 -0.55 8.47 8.91 2ds4A20 GLN 17 HA 0.04 0.17 0.98 -0.75 4.36 4.80 2ds4A20 GLN 17 HB2 0.11 0.04 0.22 -0.04 2.15 2.48 2ds4A20 GLN 17 HB3 0.07 -0.03 0.04 -0.04 2.02 2.06 2ds4A20 GLN 17 HG2 0.05 0.08 -0.04 -0.04 2.40 2.44 2ds4A20 GLN 17 HG3 0.07 -0.02 -0.15 -0.04 2.39 2.25 2ds4A20 GLN 17 HE21 0.06 -0.02 -0.09 -0.04 6.97 6.88 2ds4A20 GLN 17 HE22 0.04 0.01 -0.05 -0.04 7.69 7.66 2ds4A20 GLY 18 H 0.03 0.13 0.04 -0.55 8.43 8.08 2ds4A20 GLY 18 HA2 0.05 -0.02 0.39 -0.51 4.01 3.91 2ds4A20 GLY 18 HA3 0.04 0.27 0.75 -0.51 4.01 4.56 2ds4A20 GLU 19 H 0.02 0.16 0.15 -0.55 8.60 8.38 2ds4A20 GLU 19 HA 0.00 0.08 0.40 -0.75 4.29 4.02 2ds4A20 GLU 19 HB2 0.01 -0.00 0.17 -0.04 2.09 2.22 2ds4A20 GLU 19 HB3 0.01 0.01 0.10 -0.04 1.99 2.07 2ds4A20 GLU 19 HG2 0.01 0.02 -0.11 -0.04 2.34 2.22 2ds4A20 GLU 19 HG3 0.00 0.01 0.10 -0.04 2.34 2.41 2ds4A20 ASP 20 H 0.01 0.04 -0.41 -0.55 8.40 7.49 2ds4A20 ASP 20 HA 0.02 0.15 0.89 -0.75 4.63 4.93 2ds4A20 ASP 20 HB2 0.02 -0.02 0.15 -0.04 2.71 2.82 2ds4A20 ASP 20 HB3 0.02 0.13 0.11 -0.04 2.70 2.93 2ds4A20 LEU 21 H -0.02 0.23 -0.11 -0.55 8.37 7.92 2ds4A20 LEU 21 HA -0.11 0.21 0.76 -0.75 4.35 4.45 2ds4A20 LEU 21 HB2 -0.18 0.02 0.06 -0.04 1.64 1.49 2ds4A20 LEU 21 HB3 -0.67 0.02 -0.10 -0.04 1.64 0.84 2ds4A20 LEU 21 HG -0.12 0.00 -0.17 -0.04 1.64 1.31 2ds4A20 LEU 21 HD13 -0.23 -0.05 -0.32 -0.04 0.93 0.29 2ds4A20 LEU 21 HD23 -0.52 0.02 -0.08 -0.04 0.89 0.27 2ds4A20 HIS 22 H 0.07 0.09 0.08 -0.55 8.41 8.11 2ds4A20 HIS 22 HA 0.05 0.28 0.63 -0.75 4.63 4.84 2ds4A20 HIS 22 HB2 -0.04 -0.02 0.12 -0.04 3.26 3.29 2ds4A20 HIS 22 HB3 0.02 -0.02 0.23 -0.04 3.20 3.38 2ds4A20 HIS 22 HD2 0.08 0.03 0.10 -0.04 6.97 7.13 2ds4A20 HIS 22 HE1 -0.22 0.05 -0.00 -0.04 7.75 7.52 2ds4A20 ARG 23 H 0.06 0.19 -1.07 -0.55 8.46 7.09 2ds4A20 ARG 23 HA 0.09 0.11 0.84 -0.75 4.34 4.63 2ds4A20 ARG 23 HB2 0.06 -0.01 -0.20 -0.04 1.90 1.71 2ds4A20 ARG 23 HB3 0.05 -0.04 -0.04 -0.04 1.80 1.73 2ds4A20 ARG 23 HG2 0.04 -0.05 -0.07 -0.04 1.67 1.55 2ds4A20 ARG 23 HG3 0.05 0.08 -0.17 -0.04 1.67 1.59 2ds4A20 ARG 23 HD2 0.04 -0.02 0.02 -0.04 3.22 3.22 2ds4A20 ARG 23 HD3 0.06 0.06 0.16 -0.04 3.22 3.46 2ds4A20 ALA 24 H 0.08 0.61 0.18 -0.55 8.40 8.72 2ds4A20 ALA 24 HA 0.06 0.17 0.69 -0.75 4.34 4.50 2ds4A20 ALA 24 HB3 0.14 -0.00 -0.22 -0.04 1.41 1.29 2ds4A20 ARG 25 H 0.03 0.22 0.09 -0.55 8.46 8.24 2ds4A20 ARG 25 HA 0.03 0.00 0.94 -0.75 4.34 4.57 2ds4A20 ARG 25 HB2 0.01 -0.01 -0.03 -0.04 1.90 1.83 2ds4A20 ARG 25 HB3 0.02 0.12 -0.16 -0.04 1.80 1.74 2ds4A20 ARG 25 HG2 0.03 -0.03 -0.14 -0.04 1.67 1.49 2ds4A20 ARG 25 HG3 0.03 0.01 -0.29 -0.04 1.67 1.37 2ds4A20 ARG 25 HD2 0.02 0.01 -0.09 -0.04 3.22 3.12 2ds4A20 ARG 25 HD3 0.03 -0.02 -0.09 -0.04 3.22 3.10 2ds4A20 GLU 26 H 0.03 0.40 0.03 -0.55 8.60 8.51 2ds4A20 GLU 26 HA 0.01 -0.02 0.18 -0.75 4.29 3.71 2ds4A20 GLU 26 HB2 0.04 0.09 0.03 -0.04 2.09 2.21 2ds4A20 GLU 26 HB3 0.03 -0.42 0.32 -0.04 1.99 1.87 2ds4A20 GLU 26 HG2 0.02 0.07 -0.39 -0.04 2.34 2.00 2ds4A20 GLU 26 HG3 0.03 0.09 -0.20 -0.04 2.34 2.22 2ds4A20 LYS 27 H -0.00 0.32 0.09 -0.55 8.42 8.27 2ds4A20 LYS 27 HA -0.00 0.18 0.38 -0.75 4.32 4.13 2ds4A20 LYS 27 HB2 0.00 0.09 -0.15 -0.04 1.87 1.78 2ds4A20 LYS 27 HB3 0.00 -0.07 0.23 -0.04 1.79 1.91 2ds4A20 LYS 27 HG2 0.01 0.01 0.14 -0.04 1.46 1.57 2ds4A20 LYS 27 HG3 0.01 0.07 -0.02 -0.04 1.46 1.48 2ds4A20 LYS 27 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 2ds4A20 LYS 27 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 2ds4A20 LYS 27 HE2 0.00 0.01 0.04 -0.04 2.99 3.00 2ds4A20 LYS 27 HE3 0.00 -0.02 0.03 -0.04 2.99 2.97 2ds4A20 GLN 28 H -0.01 0.23 0.01 -0.55 8.47 8.16 2ds4A20 GLN 28 HA -0.02 0.15 0.90 -0.75 4.36 4.64 2ds4A20 GLN 28 HB2 -0.00 0.02 -0.30 -0.04 2.15 1.82 2ds4A20 GLN 28 HB3 -0.02 -0.03 0.02 -0.04 2.02 1.95 2ds4A20 GLN 28 HG2 -0.04 -0.01 0.00 -0.04 2.40 2.32 2ds4A20 GLN 28 HG3 -0.01 -0.00 0.01 -0.04 2.39 2.35 2ds4A20 GLN 28 HE21 0.00 0.00 -0.03 -0.04 6.97 6.90 2ds4A20 GLN 28 HE22 0.00 -0.01 -0.05 -0.04 7.69 7.60 2ds4A20 THR 29 H -0.04 0.13 0.12 -0.55 8.28 7.94 2ds4A20 THR 29 HA -0.12 0.22 0.77 -0.75 4.39 4.50 2ds4A20 THR 29 HB -0.05 -0.03 0.17 -0.04 4.32 4.37 2ds4A20 THR 29 HG23 -0.08 0.00 -0.15 -0.04 1.22 0.95 2ds4A20 ALA 30 H -0.40 0.79 0.41 -0.55 8.40 8.65 2ds4A20 ALA 30 HA -0.18 0.13 1.03 -0.75 4.34 4.57 2ds4A20 ALA 30 HB3 -0.66 0.01 0.07 -0.04 1.41 0.79 2ds4A20 SER 31 H -0.08 0.22 0.24 -0.55 8.46 8.29 2ds4A20 SER 31 HA -0.26 0.34 1.16 -0.75 4.49 4.98 2ds4A20 SER 31 HB2 -0.69 0.08 0.08 -0.04 3.95 3.38 2ds4A20 SER 31 HB3 -0.29 -0.08 -0.11 -0.04 3.93 3.41 2ds4A20 PHE 32 H -0.62 0.48 0.37 -0.55 8.34 8.01 2ds4A20 PHE 32 HA 0.02 0.11 0.77 -0.75 4.62 4.77 2ds4A20 PHE 32 HB2 0.03 0.11 0.22 -0.04 3.15 3.47 2ds4A20 PHE 32 HB3 0.02 0.07 0.02 -0.04 3.06 3.12 2ds4A20 PHE 32 HD2 0.06 -0.02 -0.34 -0.04 7.28 6.94 2ds4A20 PHE 32 HE2 0.31 0.01 -0.17 -0.04 7.38 7.50 2ds4A20 PHE 32 HZ 0.21 -0.02 -0.16 -0.04 7.32 7.31 2ds4A20 THR 33 H 0.24 0.31 0.25 -0.55 8.28 8.53 2ds4A20 THR 33 HA 0.13 0.36 1.10 -0.75 4.39 5.23 2ds4A20 THR 33 HB 0.12 -0.07 0.12 -0.04 4.32 4.45 2ds4A20 THR 33 HG23 0.10 -0.02 -0.12 -0.04 1.22 1.14 2ds4A20 LEU 34 H 0.17 0.26 0.21 -0.55 8.37 8.46 2ds4A20 LEU 34 HA 0.18 0.25 1.01 -0.75 4.35 5.04 2ds4A20 LEU 34 HB2 0.20 0.04 -0.01 -0.04 1.64 1.83 2ds4A20 LEU 34 HB3 0.20 -0.17 0.17 -0.04 1.64 1.80 2ds4A20 LEU 34 HG 0.14 0.00 -0.31 -0.04 1.64 1.43 2ds4A20 LEU 34 HD13 0.13 0.04 -0.00 -0.04 0.93 1.05 2ds4A20 LEU 34 HD23 -0.01 -0.03 -0.12 -0.04 0.89 0.69 2ds4A20 LEU 35 H 0.11 0.33 0.14 -0.55 8.37 8.41 2ds4A20 LEU 35 HA 0.09 0.13 0.68 -0.75 4.35 4.50 2ds4A20 LEU 35 HB2 0.06 -0.01 -0.00 -0.04 1.64 1.66 2ds4A20 LEU 35 HB3 0.05 0.01 -0.05 -0.04 1.64 1.62 2ds4A20 LEU 35 HG 0.08 -0.02 -0.17 -0.04 1.64 1.49 2ds4A20 LEU 35 HD13 0.04 0.00 -0.11 -0.04 0.93 0.83 2ds4A20 LEU 35 HD23 0.05 -0.00 -0.08 -0.04 0.89 0.81 2ds4A20 CYS 36 H 0.07 0.27 0.28 -0.55 8.50 8.58 2ds4A20 CYS 36 HA 0.07 0.14 0.99 -0.75 4.58 5.03 2ds4A20 CYS 36 HB2 0.08 0.06 0.23 -0.04 2.97 3.31 2ds4A20 CYS 36 HB3 0.08 0.00 0.01 -0.04 2.97 3.02 2ds4A20 LYS 37 H 0.04 0.20 0.16 -0.55 8.42 8.27 2ds4A20 LYS 37 HA 0.03 0.18 0.92 -0.75 4.32 4.69 2ds4A20 LYS 37 HB2 0.03 0.06 -0.23 -0.04 1.87 1.68 2ds4A20 LYS 37 HB3 0.02 -0.12 -0.05 -0.04 1.79 1.60 2ds4A20 LYS 37 HG2 0.02 0.13 -0.43 -0.04 1.46 1.14 2ds4A20 LYS 37 HG3 0.03 -0.04 -0.46 -0.04 1.46 0.95 2ds4A20 LYS 37 HD2 0.04 -0.20 -0.64 -0.04 1.69 0.85 2ds4A20 LYS 37 HD3 0.03 0.21 -0.29 -0.04 1.68 1.59 2ds4A20 LYS 37 HE2 0.03 -0.05 -0.24 -0.04 2.99 2.69 2ds4A20 LYS 37 HE3 0.04 -0.06 -0.22 -0.04 2.99 2.71 2ds4A20 ASP 38 H 0.02 0.33 0.22 -0.55 8.40 8.42 2ds4A20 ASP 38 HA 0.02 0.33 0.97 -0.75 4.63 5.20 2ds4A20 ASP 38 HB2 0.01 -0.11 0.12 -0.04 2.71 2.69 2ds4A20 ASP 38 HB3 0.01 -0.10 0.28 -0.04 2.70 2.85 2ds4A20 ALA 39 H 0.01 0.21 0.21 -0.55 8.40 8.28 2ds4A20 ALA 39 HA 0.01 0.11 0.40 -0.75 4.34 4.11 2ds4A20 ALA 39 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 2ds4A20 ALA 40 H 0.01 -0.04 -0.23 -0.55 8.40 7.60 2ds4A20 ALA 40 HA 0.01 0.22 0.56 -0.75 4.34 4.38 2ds4A20 ALA 40 HB3 0.01 0.01 0.05 -0.04 1.41 1.43 2ds4A20 GLY 41 H 0.01 0.35 -0.76 -0.55 8.43 7.48 2ds4A20 GLY 41 HA2 0.02 0.06 0.23 -0.51 4.01 3.81 2ds4A20 GLY 41 HA3 0.01 0.12 0.36 -0.51 4.01 3.99 2ds4A20 GLU 42 H 0.01 -0.13 -0.17 -0.55 8.60 7.77 2ds4A20 GLU 42 HA 0.01 0.28 0.89 -0.75 4.29 4.72 2ds4A20 GLU 42 HB2 0.01 0.06 0.03 -0.04 2.09 2.15 2ds4A20 GLU 42 HB3 0.01 0.12 -0.16 -0.04 1.99 1.92 2ds4A20 GLU 42 HG2 0.01 -0.29 -0.03 -0.04 2.34 1.99 2ds4A20 GLU 42 HG3 0.01 0.17 -0.25 -0.04 2.34 2.23 2ds4A20 ILE 43 H 0.01 0.18 0.11 -0.55 8.25 8.01 2ds4A20 ILE 43 HA 0.02 0.08 0.49 -0.75 4.18 4.01 2ds4A20 ILE 43 HB 0.01 0.03 0.10 -0.04 1.89 1.99 2ds4A20 ILE 43 HG12 0.01 -0.02 0.09 -0.04 1.49 1.54 2ds4A20 ILE 43 HG13 0.01 0.04 0.03 -0.04 1.21 1.25 2ds4A20 ILE 43 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.83 2ds4A20 ILE 43 HD13 0.02 0.02 -0.04 -0.04 0.88 0.85 2ds4A20 MET 44 H 0.02 0.26 0.32 -0.55 8.47 8.52 2ds4A20 MET 44 HA 0.01 0.17 0.77 -0.75 4.52 4.72 2ds4A20 MET 44 HB2 0.02 0.02 -0.08 -0.04 2.15 2.06 2ds4A20 MET 44 HB3 0.02 -0.05 -0.13 -0.04 2.03 1.83 2ds4A20 MET 44 HG2 0.03 0.20 -0.13 -0.04 2.63 2.70 2ds4A20 MET 44 HG3 0.02 -0.21 -0.00 -0.04 2.56 2.33 2ds4A20 MET 44 HE3 0.03 -0.02 -0.29 -0.04 2.10 1.78 2ds4A20 GLY 45 H 0.02 0.03 0.16 -0.55 8.43 8.09 2ds4A20 GLY 45 HA2 0.00 0.02 0.34 -0.51 4.01 3.86 2ds4A20 GLY 45 HA3 0.00 0.10 0.36 -0.51 4.01 3.96 2ds4A20 ARG 46 H 0.01 0.09 -0.07 -0.55 8.46 7.95 2ds4A20 ARG 46 HA -0.01 0.21 0.61 -0.75 4.34 4.41 2ds4A20 ARG 46 HB2 0.02 -0.05 -0.18 -0.04 1.90 1.65 2ds4A20 ARG 46 HB3 0.01 -0.01 -0.00 -0.04 1.80 1.76 2ds4A20 ARG 46 HG2 0.00 0.03 -0.10 -0.04 1.67 1.57 2ds4A20 ARG 46 HG3 0.01 0.20 -0.84 -0.04 1.67 1.00 2ds4A20 ARG 46 HD2 0.01 -0.11 -0.16 -0.04 3.22 2.92 2ds4A20 ARG 46 HD3 0.01 -0.01 -0.10 -0.04 3.22 3.08 2ds4A20 GLY 47 H -0.00 0.23 -0.06 -0.55 8.43 8.05 2ds4A20 GLY 47 HA2 0.02 0.18 0.75 -0.51 4.01 4.45 2ds4A20 GLY 47 HA3 -0.04 -0.12 0.14 -0.51 4.01 3.49 2ds4A20 GLY 48 H 0.05 0.02 0.15 -0.55 8.43 8.10 2ds4A20 GLY 48 HA2 0.07 0.02 0.37 -0.51 4.01 3.96 2ds4A20 GLY 48 HA3 0.05 0.13 0.45 -0.51 4.01 4.12 2ds4A20 ASP 49 H 0.21 0.10 0.09 -0.55 8.40 8.25 2ds4A20 ASP 49 HA 0.06 0.20 0.70 -0.75 4.63 4.84 2ds4A20 ASP 49 HB2 0.17 -0.08 -0.17 -0.04 2.71 2.59 2ds4A20 ASP 49 HB3 0.04 0.00 -0.11 -0.04 2.70 2.59 2ds4A20 ASN 50 H 0.01 0.20 0.07 -0.55 8.53 8.27 2ds4A20 ASN 50 HA -0.01 0.17 0.78 -0.75 4.76 4.95 2ds4A20 ASN 50 HB2 0.01 0.07 0.06 -0.04 2.88 2.98 2ds4A20 ASN 50 HB3 -0.00 -0.07 0.25 -0.04 2.79 2.93 2ds4A20 ASN 50 HD21 -0.01 -0.39 0.09 -0.04 7.03 6.68 2ds4A20 ASN 50 HD22 0.00 0.09 -0.13 -0.04 7.74 7.66 2ds4A20 VAL 51 H -0.13 0.25 0.15 -0.55 8.24 7.97 2ds4A20 VAL 51 HA -0.09 0.19 0.91 -0.75 4.13 4.39 2ds4A20 VAL 51 HB -0.40 -0.03 0.05 -0.04 2.12 1.71 2ds4A20 VAL 51 HG13 -0.12 0.03 -0.20 -0.04 0.97 0.64 2ds4A20 VAL 51 HG23 -0.63 -0.03 -0.23 -0.04 0.95 0.03 2ds4A20 GLN 52 H -0.01 0.75 0.35 -0.55 8.47 9.01 2ds4A20 GLN 52 HA 0.01 0.15 0.97 -0.75 4.36 4.73 2ds4A20 GLN 52 HB2 0.05 0.02 0.16 -0.04 2.15 2.34 2ds4A20 GLN 52 HB3 0.07 0.05 -0.06 -0.04 2.02 2.03 2ds4A20 GLN 52 HG2 0.01 -0.06 -0.33 -0.04 2.40 1.97 2ds4A20 GLN 52 HG3 0.03 -0.06 -0.08 -0.04 2.39 2.24 2ds4A20 GLN 52 HE21 0.01 -0.06 -0.10 -0.04 6.97 6.78 2ds4A20 GLN 52 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 2ds4A20 VAL 53 H 0.02 0.21 0.15 -0.55 8.24 8.06 2ds4A20 VAL 53 HA 0.09 0.49 1.07 -0.75 4.13 5.03 2ds4A20 VAL 53 HB 0.03 -0.04 -0.00 -0.04 2.12 2.06 2ds4A20 VAL 53 HG13 0.11 0.01 -0.17 -0.04 0.97 0.87 2ds4A20 VAL 53 HG23 0.04 0.00 -0.24 -0.04 0.95 0.71 2ds4A20 ALA 54 H 0.08 0.48 0.21 -0.55 8.40 8.62 2ds4A20 ALA 54 HA -0.05 0.06 0.58 -0.75 4.34 4.18 2ds4A20 ALA 54 HB3 -0.16 0.01 -0.11 -0.04 1.41 1.12 2ds4A20 VAL 55 H -0.09 0.22 0.17 -0.55 8.24 8.00 2ds4A20 VAL 55 HA -0.10 0.37 1.07 -0.75 4.13 4.71 2ds4A20 VAL 55 HB -0.07 0.00 -0.04 -0.04 2.12 1.98 2ds4A20 VAL 55 HG13 -0.11 -0.03 -0.19 -0.04 0.97 0.59 2ds4A20 VAL 55 HG23 -0.21 -0.02 -0.24 -0.04 0.95 0.44 2ds4A20 VAL 56 H -0.04 0.33 0.21 -0.55 8.24 8.20 2ds4A20 VAL 56 HA -0.07 0.25 0.76 -0.75 4.13 4.32 2ds4A20 VAL 56 HB -0.20 -0.07 0.01 -0.04 2.12 1.82 2ds4A20 VAL 56 HG13 -0.14 0.05 -0.15 -0.04 0.97 0.69 2ds4A20 VAL 56 HG23 -0.41 -0.04 -0.35 -0.04 0.95 0.11 2ds4A20 PRO 57 HA -0.91 -0.01 0.51 -0.51 4.44 3.51 2ds4A20 PRO 57 HB2 -0.39 -0.21 0.03 -0.04 2.28 1.67 2ds4A20 PRO 57 HB3 -1.01 0.01 0.05 -0.04 2.02 1.02 2ds4A20 PRO 57 HG2 -0.13 0.26 0.16 -0.04 2.03 2.28 2ds4A20 PRO 57 HG3 -0.04 0.00 0.07 -0.04 2.03 2.02 2ds4A20 PRO 57 HD2 -0.07 0.26 0.15 -0.04 3.68 3.98 2ds4A20 PRO 57 HD3 0.08 0.04 0.03 -0.04 3.65 3.75 2ds4A20 LYS 58 H -0.28 0.43 0.34 -0.55 8.42 8.34 2ds4A20 LYS 58 HA -0.07 0.07 0.26 -0.75 4.32 3.83 2ds4A20 LYS 58 HB2 -0.10 0.00 0.16 -0.04 1.87 1.90 2ds4A20 LYS 58 HB3 -0.05 -0.03 -0.00 -0.04 1.79 1.67 2ds4A20 LYS 58 HG2 -0.04 0.01 -0.06 -0.04 1.46 1.33 2ds4A20 LYS 58 HG3 -0.02 -0.06 -0.08 -0.04 1.46 1.25 2ds4A20 LYS 58 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.57 2ds4A20 LYS 58 HD3 0.00 0.03 -0.03 -0.04 1.68 1.64 2ds4A20 LYS 58 HE2 0.03 0.02 -0.15 -0.04 2.99 2.85 2ds4A20 LYS 58 HE3 0.02 -0.03 -0.09 -0.04 2.99 2.84 2ds4A20 ASP 59 H -0.19 0.01 -0.32 -0.55 8.40 7.36 2ds4A20 ASP 59 HA -0.06 0.05 0.41 -0.75 4.63 4.27 2ds4A20 ASP 59 HB2 -0.10 -0.01 0.10 -0.04 2.71 2.66 2ds4A20 ASP 59 HB3 -0.09 -0.10 0.10 -0.04 2.70 2.57 2ds4A20 LYS 60 H -0.12 0.02 -0.05 -0.55 8.42 7.72 2ds4A20 LYS 60 HA -0.05 0.03 0.66 -0.75 4.32 4.21 2ds4A20 LYS 60 HB2 -0.06 0.14 0.11 -0.04 1.87 2.02 2ds4A20 LYS 60 HB3 -0.04 -0.20 0.10 -0.04 1.79 1.61 2ds4A20 LYS 60 HG2 -0.05 -0.06 0.03 -0.04 1.46 1.33 2ds4A20 LYS 60 HG3 -0.03 0.03 0.05 -0.04 1.46 1.47 2ds4A20 LYS 60 HD2 -0.03 0.02 0.00 -0.04 1.69 1.65 2ds4A20 LYS 60 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 2ds4A20 LYS 60 HE2 -0.02 -0.10 0.07 -0.04 2.99 2.90 2ds4A20 LYS 60 HE3 -0.02 0.02 0.03 -0.04 2.99 2.98 2ds4A20 LYS 61 H -0.04 0.04 0.19 -0.55 8.42 8.05 2ds4A20 LYS 61 HA -0.07 0.28 0.59 -0.75 4.32 4.37 2ds4A20 LYS 61 HB2 -0.03 0.08 0.02 -0.04 1.87 1.90 2ds4A20 LYS 61 HB3 -0.03 -0.08 0.12 -0.04 1.79 1.75 2ds4A20 LYS 61 HG2 -0.04 -0.06 -0.21 -0.04 1.46 1.11 2ds4A20 LYS 61 HG3 -0.05 0.04 -0.04 -0.04 1.46 1.37 2ds4A20 LYS 61 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.57 2ds4A20 LYS 61 HD3 -0.02 0.04 -0.02 -0.04 1.68 1.64 2ds4A20 LYS 61 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.92 2ds4A20 LYS 61 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2ds4A20 ASP 62 H -0.04 -0.10 0.02 -0.55 8.40 7.73 2ds4A20 ASP 62 HA -0.05 0.19 0.67 -0.75 4.63 4.69 2ds4A20 ASP 62 HB2 -0.03 -0.09 0.15 -0.04 2.71 2.70 2ds4A20 ASP 62 HB3 -0.03 0.04 -0.03 -0.04 2.70 2.64 2ds4A20 SER 63 H -0.03 -0.09 -0.00 -0.55 8.46 7.79 2ds4A20 SER 63 HA -0.02 0.02 0.36 -0.75 4.49 4.10 2ds4A20 SER 63 HB2 -0.02 -0.09 0.15 -0.04 3.95 3.95 2ds4A20 SER 63 HB3 -0.02 0.01 0.12 -0.04 3.93 4.00 2ds4A20 PRO 64 HA -0.05 0.15 0.48 -0.51 4.44 4.51 2ds4A20 PRO 64 HB2 -0.03 -0.04 0.04 -0.04 2.28 2.21 2ds4A20 PRO 64 HB3 -0.05 0.06 0.17 -0.04 2.02 2.16 2ds4A20 PRO 64 HG2 -0.01 -0.04 0.01 -0.04 2.03 1.94 2ds4A20 PRO 64 HG3 -0.02 0.00 0.07 -0.04 2.03 2.04 2ds4A20 PRO 64 HD2 -0.01 -0.05 0.19 -0.04 3.68 3.77 2ds4A20 PRO 64 HD3 -0.03 0.25 0.10 -0.04 3.65 3.93 2ds4A20 VAL 65 H -0.03 0.23 0.21 -0.55 8.24 8.09 2ds4A20 VAL 65 HA 0.03 0.12 0.94 -0.75 4.13 4.46 2ds4A20 VAL 65 HB -0.01 0.08 0.10 -0.04 2.12 2.25 2ds4A20 VAL 65 HG13 -0.01 -0.00 -0.22 -0.04 0.97 0.69 2ds4A20 VAL 65 HG23 0.16 -0.04 -0.36 -0.04 0.95 0.67 2ds4A20 ARG 66 H 0.02 0.18 0.12 -0.55 8.46 8.22 2ds4A20 ARG 66 HA 0.00 0.02 0.45 -0.75 4.34 4.05 2ds4A20 ARG 66 HB2 0.02 0.07 0.22 -0.04 1.90 2.16 2ds4A20 ARG 66 HB3 0.01 0.00 0.01 -0.04 1.80 1.79 2ds4A20 ARG 66 HG2 0.00 -0.02 0.04 -0.04 1.67 1.65 2ds4A20 ARG 66 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 2ds4A20 ARG 66 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 2ds4A20 ARG 66 HD3 0.00 0.00 -0.03 -0.04 3.22 3.16 2ds4A20 THR 67 H 0.01 0.18 0.35 -0.55 8.28 8.27 2ds4A20 THR 67 HA 0.06 0.23 1.09 -0.75 4.39 5.01 2ds4A20 THR 67 HB 0.03 -0.01 -0.06 -0.04 4.32 4.24 2ds4A20 THR 67 HG23 0.03 0.01 -0.14 -0.04 1.22 1.08 2ds4A20 MET 68 H 0.01 0.72 0.37 -0.55 8.47 9.03 2ds4A20 MET 68 HA 0.00 0.15 0.97 -0.75 4.52 4.88 2ds4A20 MET 68 HB2 -0.00 0.00 -0.14 -0.04 2.15 1.97 2ds4A20 MET 68 HB3 -0.02 -0.03 0.04 -0.04 2.03 1.98 2ds4A20 MET 68 HG2 0.01 -0.01 -0.05 -0.04 2.63 2.54 2ds4A20 MET 68 HG3 0.01 -0.03 -0.03 -0.04 2.56 2.47 2ds4A20 MET 68 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 2ds4A20 VAL 69 H 0.01 0.23 0.17 -0.55 8.24 8.10 2ds4A20 VAL 69 HA -0.01 0.25 1.07 -0.75 4.13 4.68 2ds4A20 VAL 69 HB -0.01 0.03 -0.07 -0.04 2.12 2.03 2ds4A20 VAL 69 HG13 0.01 0.01 0.11 -0.04 0.97 1.06 2ds4A20 VAL 69 HG23 0.03 -0.01 -0.20 -0.04 0.95 0.73 2ds4A20 GLN 70 H 0.08 0.68 0.26 -0.55 8.47 8.94 2ds4A20 GLN 70 HA 0.07 0.14 0.86 -0.75 4.36 4.67 2ds4A20 GLN 70 HB2 0.12 0.04 0.09 -0.04 2.15 2.36 2ds4A20 GLN 70 HB3 0.14 -0.06 0.20 -0.04 2.02 2.26 2ds4A20 GLN 70 HG2 0.05 0.06 -0.11 -0.04 2.40 2.36 2ds4A20 GLN 70 HG3 0.05 0.01 0.01 -0.04 2.39 2.42 2ds4A20 GLN 70 HE21 0.02 0.01 -0.02 -0.04 6.97 6.93 2ds4A20 GLN 70 HE22 -0.00 -0.00 -0.03 -0.04 7.69 7.61 2ds4A20 ASP 71 H 0.09 0.26 0.18 -0.55 8.40 8.38 2ds4A20 ASP 71 HA 0.33 -0.06 0.55 -0.75 4.63 4.71 2ds4A20 ASP 71 HB2 0.13 -0.03 0.05 -0.04 2.71 2.82 2ds4A20 ASP 71 HB3 0.20 0.04 0.14 -0.04 2.70 3.04 2ds4A20 ASN 72 H -0.28 0.08 0.33 -0.55 8.53 8.10 2ds4A20 ASN 72 HA -0.08 0.27 0.83 -0.75 4.76 5.03 2ds4A20 ASN 72 HB2 -0.24 0.13 0.15 -0.04 2.88 2.88 2ds4A20 ASN 72 HB3 -0.11 0.02 0.11 -0.04 2.79 2.77 2ds4A20 ASN 72 HD21 -0.07 0.28 0.07 -0.04 7.03 7.27 2ds4A20 ASN 72 HD22 0.04 -0.03 -0.04 -0.04 7.74 7.67 2ds4A20 LYS 73 H -0.46 -0.01 0.08 -0.55 8.42 7.47 2ds4A20 LYS 73 HA -0.23 -0.11 0.38 -0.75 4.32 3.61 2ds4A20 LYS 73 HB2 -0.03 0.04 0.27 -0.04 1.87 2.11 2ds4A20 LYS 73 HB3 0.01 -0.05 0.15 -0.04 1.79 1.85 2ds4A20 LYS 73 HG2 -0.05 0.38 -0.62 -0.04 1.46 1.13 2ds4A20 LYS 73 HG3 -0.01 0.04 -0.09 -0.04 1.46 1.36 2ds4A20 LYS 73 HD2 0.03 -0.06 -0.17 -0.04 1.69 1.45 2ds4A20 LYS 73 HD3 -0.04 -0.17 -0.96 -0.04 1.68 0.46 2ds4A20 LYS 73 HE2 0.01 0.14 -0.07 -0.04 2.99 3.03 2ds4A20 LYS 73 HE3 -0.01 0.05 -0.12 -0.04 2.99 2.87 2ds4A20 ASP 74 H -0.25 0.01 -0.53 -0.55 8.40 7.08 2ds4A20 ASP 74 HA -0.06 0.22 0.80 -0.75 4.63 4.83 2ds4A20 ASP 74 HB2 -0.08 0.26 -0.05 -0.04 2.71 2.80 2ds4A20 ASP 74 HB3 -0.09 -0.07 0.01 -0.04 2.70 2.51 2ds4A20 GLY 75 H -0.13 -0.01 -0.40 -0.55 8.43 7.34 2ds4A20 GLY 75 HA2 -0.01 0.23 0.24 -0.51 4.01 3.96 2ds4A20 GLY 75 HA3 -0.02 0.23 0.76 -0.51 4.01 4.47 2ds4A20 THR 76 H -0.10 0.18 -0.32 -0.55 8.28 7.49 2ds4A20 THR 76 HA 0.07 0.40 0.97 -0.75 4.39 5.08 2ds4A20 THR 76 HB 0.06 0.02 -0.04 -0.04 4.32 4.33 2ds4A20 THR 76 HG23 0.03 0.02 -0.21 -0.04 1.22 1.02 2ds4A20 TYR 77 H 0.24 0.32 0.27 -0.55 8.29 8.57 2ds4A20 TYR 77 HA 0.05 0.14 0.96 -0.75 4.56 4.95 2ds4A20 TYR 77 HB2 0.04 0.03 0.10 -0.04 3.06 3.19 2ds4A20 TYR 77 HB3 0.02 0.03 0.04 -0.04 2.98 3.03 2ds4A20 TYR 77 HD2 0.03 0.15 -0.04 -0.04 7.15 7.25 2ds4A20 TYR 77 HE2 0.02 0.06 -0.02 -0.04 6.85 6.87 2ds4A20 TYR 78 H 0.24 0.31 0.19 -0.55 8.29 8.48 2ds4A20 TYR 78 HA -0.06 0.30 1.07 -0.75 4.56 5.12 2ds4A20 TYR 78 HB2 -0.02 0.00 -0.04 -0.04 3.06 2.96 2ds4A20 TYR 78 HB3 -0.02 -0.07 0.23 -0.04 2.98 3.09 2ds4A20 TYR 78 HD2 -0.03 0.02 -0.01 -0.04 7.15 7.08 2ds4A20 TYR 78 HE2 -0.03 -0.01 -0.10 -0.04 6.85 6.67 2ds4A20 ILE 79 H -0.42 0.44 0.23 -0.55 8.25 7.95 2ds4A20 ILE 79 HA -0.21 0.22 1.11 -0.75 4.18 4.54 2ds4A20 ILE 79 HB -1.21 -0.01 0.08 -0.04 1.89 0.72 2ds4A20 ILE 79 HG12 -0.08 0.02 -0.10 -0.04 1.49 1.30 2ds4A20 ILE 79 HG13 -0.12 -0.18 -0.26 -0.04 1.21 0.61 2ds4A20 ILE 79 HG23 -0.05 0.03 -0.12 -0.04 0.93 0.74 2ds4A20 ILE 79 HD13 0.04 0.00 -0.14 -0.04 0.88 0.74 2ds4A20 SER 80 H -0.16 0.71 0.43 -0.55 8.46 8.89 2ds4A20 SER 80 HA -0.27 0.31 1.05 -0.75 4.49 4.83 2ds4A20 SER 80 HB2 -0.17 -0.03 0.02 -0.04 3.95 3.73 2ds4A20 SER 80 HB3 -0.14 0.00 -0.09 -0.04 3.93 3.66 2ds4A20 TYR 81 H -0.31 0.68 0.36 -0.55 8.29 8.47 2ds4A20 TYR 81 HA -0.03 0.22 0.87 -0.75 4.56 4.87 2ds4A20 TYR 81 HB2 -0.01 0.02 0.02 -0.04 3.06 3.05 2ds4A20 TYR 81 HB3 0.04 -0.04 -0.20 -0.04 2.98 2.73 2ds4A20 TYR 81 HD2 0.14 -0.02 -0.34 -0.04 7.15 6.89 2ds4A20 TYR 81 HE2 0.11 -0.01 -0.13 -0.04 6.85 6.78 2ds4A20 THR 82 H 0.13 0.40 0.16 -0.55 8.28 8.41 2ds4A20 THR 82 HA 0.01 0.45 1.02 -0.75 4.39 5.12 2ds4A20 THR 82 HB 0.01 -0.07 0.06 -0.04 4.32 4.27 2ds4A20 THR 82 HG23 -0.01 0.01 -0.33 -0.04 1.22 0.84 2ds4A20 PRO 83 HA -0.18 0.03 0.46 -0.51 4.44 4.24 2ds4A20 PRO 83 HB2 -0.25 0.10 -0.14 -0.04 2.28 1.94 2ds4A20 PRO 83 HB3 -0.68 0.02 -0.01 -0.04 2.02 1.32 2ds4A20 PRO 83 HG2 -0.04 -0.02 0.11 -0.04 2.03 2.03 2ds4A20 PRO 83 HG3 -0.05 -0.00 -0.09 -0.04 2.03 1.85 2ds4A20 PRO 83 HD2 0.01 0.38 0.39 -0.04 3.68 4.41 2ds4A20 PRO 83 HD3 0.22 0.11 0.05 -0.04 3.65 3.99 2ds4A20 LYS 84 H 0.03 0.11 0.22 -0.55 8.42 8.23 2ds4A20 LYS 84 HA 0.02 0.17 0.79 -0.75 4.32 4.55 2ds4A20 LYS 84 HB2 0.07 -0.00 0.21 -0.04 1.87 2.10 2ds4A20 LYS 84 HB3 0.04 0.01 0.02 -0.04 1.79 1.82 2ds4A20 LYS 84 HG2 0.02 0.01 0.05 -0.04 1.46 1.50 2ds4A20 LYS 84 HG3 0.02 0.03 0.03 -0.04 1.46 1.50 2ds4A20 LYS 84 HD2 0.02 -0.02 0.04 -0.04 1.69 1.69 2ds4A20 LYS 84 HD3 0.03 0.04 0.05 -0.04 1.68 1.76 2ds4A20 LYS 84 HE2 0.01 -0.01 0.01 -0.04 2.99 2.97 2ds4A20 LYS 84 HE3 0.02 -0.00 0.02 -0.04 2.99 2.98 2ds4A20 GLU 85 H 0.17 0.04 0.15 -0.55 8.60 8.42 2ds4A20 GLU 85 HA 0.07 0.24 0.94 -0.75 4.29 4.78 2ds4A20 GLU 85 HB2 0.12 -0.07 0.09 -0.04 2.09 2.19 2ds4A20 GLU 85 HB3 0.08 0.13 0.05 -0.04 1.99 2.21 2ds4A20 GLU 85 HG2 0.05 -0.05 -0.23 -0.04 2.34 2.07 2ds4A20 GLU 85 HG3 0.04 -0.03 -0.01 -0.04 2.34 2.31 2ds4A20 PRO 86 HA 0.13 0.11 0.32 -0.51 4.44 4.49 2ds4A20 PRO 86 HB2 0.06 0.02 -0.04 -0.04 2.28 2.29 2ds4A20 PRO 86 HB3 0.06 0.02 -0.18 -0.04 2.02 1.87 2ds4A20 PRO 86 HG2 0.05 0.01 0.05 -0.04 2.03 2.09 2ds4A20 PRO 86 HG3 0.04 0.02 0.04 -0.04 2.03 2.09 2ds4A20 PRO 86 HD2 0.06 0.06 0.22 -0.04 3.68 3.99 2ds4A20 PRO 86 HD3 0.05 0.16 0.17 -0.04 3.65 4.00 2ds4A20 GLY 87 H 0.15 0.69 0.36 -0.55 8.43 9.09 2ds4A20 GLY 87 HA2 0.07 -0.02 0.35 -0.51 4.01 3.90 2ds4A20 GLY 87 HA3 0.04 0.19 0.88 -0.51 4.01 4.61 2ds4A20 VAL 88 H 0.01 0.11 0.19 -0.55 8.24 8.01 2ds4A20 VAL 88 HA 0.13 0.31 0.82 -0.75 4.13 4.64 2ds4A20 VAL 88 HB 0.05 -0.02 0.10 -0.04 2.12 2.21 2ds4A20 VAL 88 HG13 -0.02 -0.02 0.13 -0.04 0.97 1.02 2ds4A20 VAL 88 HG23 0.05 0.01 -0.02 -0.04 0.95 0.95 2ds4A20 TYR 89 H 0.23 0.68 0.46 -0.55 8.29 9.11 2ds4A20 TYR 89 HA -0.02 0.11 0.96 -0.75 4.56 4.86 2ds4A20 TYR 89 HB2 -0.06 0.03 0.01 -0.04 3.06 3.00 2ds4A20 TYR 89 HB3 -0.11 -0.07 -0.07 -0.04 2.98 2.70 2ds4A20 TYR 89 HD2 -0.03 0.09 -0.29 -0.04 7.15 6.88 2ds4A20 TYR 89 HE2 -0.01 0.11 -0.14 -0.04 6.85 6.77 2ds4A20 THR 90 H 0.09 0.27 0.10 -0.55 8.28 8.19 2ds4A20 THR 90 HA -0.03 0.24 0.97 -0.75 4.39 4.82 2ds4A20 THR 90 HB 0.32 -0.02 0.15 -0.04 4.32 4.73 2ds4A20 THR 90 HG23 0.10 -0.00 -0.19 -0.04 1.22 1.08 2ds4A20 VAL 91 H -0.45 0.63 0.17 -0.55 8.24 8.04 2ds4A20 VAL 91 HA -0.18 0.09 0.68 -0.75 4.13 3.97 2ds4A20 VAL 91 HB -2.09 0.01 0.12 -0.04 2.12 0.12 2ds4A20 VAL 91 HG13 -0.10 0.01 -0.20 -0.04 0.97 0.64 2ds4A20 VAL 91 HG23 -0.44 -0.02 -0.17 -0.04 0.95 0.28 2ds4A20 TRP 92 H 0.24 0.81 0.39 -0.55 7.97 8.87 2ds4A20 TRP 92 HA -0.12 -0.02 0.57 -0.75 4.62 4.30 2ds4A20 TRP 92 HB2 -0.06 0.09 0.23 -0.04 3.23 3.44 2ds4A20 TRP 92 HB3 -0.04 -0.05 -0.06 -0.04 3.23 3.03 2ds4A20 TRP 92 HD1 -0.14 -0.01 -0.36 -0.04 7.22 6.67 2ds4A20 TRP 92 HE1 -0.07 -0.00 -0.09 -0.04 10.20 9.99 2ds4A20 TRP 92 HE3 -0.02 -0.04 -0.10 -0.04 7.59 7.38 2ds4A20 TRP 92 HZ2 -0.04 0.01 -0.07 -0.04 7.44 7.30 2ds4A20 TRP 92 HZ3 -0.01 -0.03 -0.07 -0.04 7.13 6.98 2ds4A20 TRP 92 HH2 -0.02 -0.01 -0.06 -0.04 7.19 7.06 2ds4A20 VAL 93 H 0.01 0.16 0.14 -0.55 8.24 8.00 2ds4A20 VAL 93 HA 0.11 0.36 0.99 -0.75 4.13 4.84 2ds4A20 VAL 93 HB 0.14 0.03 0.09 -0.04 2.12 2.33 2ds4A20 VAL 93 HG13 0.14 -0.02 -0.18 -0.04 0.97 0.87 2ds4A20 VAL 93 HG23 0.20 0.05 -0.30 -0.04 0.95 0.85 2ds4A20 CYS 94 H 0.07 0.54 0.23 -0.55 8.50 8.80 2ds4A20 CYS 94 HA 0.04 0.16 1.06 -0.75 4.58 5.09 2ds4A20 CYS 94 HB2 0.06 -0.06 -0.07 -0.04 2.97 2.86 2ds4A20 CYS 94 HB3 0.02 -0.06 -0.33 -0.04 2.97 2.55 2ds4A20 ILE 95 H -0.00 0.69 0.28 -0.55 8.25 8.67 2ds4A20 ILE 95 HA -0.02 0.30 1.17 -0.75 4.18 4.88 2ds4A20 ILE 95 HB -0.01 -0.01 0.09 -0.04 1.89 1.92 2ds4A20 ILE 95 HG12 -0.07 -0.03 -0.17 -0.04 1.49 1.18 2ds4A20 ILE 95 HG13 -0.00 -0.03 -0.34 -0.04 1.21 0.80 2ds4A20 ILE 95 HG23 -0.01 -0.01 -0.25 -0.04 0.93 0.62 2ds4A20 ILE 95 HD13 0.01 0.01 -0.13 -0.04 0.88 0.73 2ds4A20 LYS 96 H -0.01 0.67 0.30 -0.55 8.42 8.82 2ds4A20 LYS 96 HA -0.00 0.00 0.36 -0.75 4.32 3.93 2ds4A20 LYS 96 HB2 -0.01 0.23 -0.11 -0.04 1.87 1.93 2ds4A20 LYS 96 HB3 -0.01 0.03 0.23 -0.04 1.79 2.00 2ds4A20 LYS 96 HG2 0.00 0.00 0.09 -0.04 1.46 1.51 2ds4A20 LYS 96 HG3 0.00 -0.13 -0.05 -0.04 1.46 1.24 2ds4A20 LYS 96 HD2 0.00 0.07 -0.02 -0.04 1.69 1.71 2ds4A20 LYS 96 HD3 0.01 0.03 0.04 -0.04 1.68 1.71 2ds4A20 LYS 96 HE2 0.02 -0.12 0.00 -0.04 2.99 2.85 2ds4A20 LYS 96 HE3 0.02 0.03 0.03 -0.04 2.99 3.02 2ds4A20 GLU 97 H 0.00 0.06 -0.20 -0.55 8.60 7.92 2ds4A20 GLU 97 HA 0.02 -0.01 0.17 -0.75 4.29 3.72 2ds4A20 GLU 97 HB2 -0.00 0.28 0.05 -0.04 2.09 2.38 2ds4A20 GLU 97 HB3 0.01 -0.01 0.17 -0.04 1.99 2.12 2ds4A20 GLU 97 HG2 0.01 -0.11 -0.26 -0.04 2.34 1.93 2ds4A20 GLU 97 HG3 0.01 0.03 -0.08 -0.04 2.34 2.25 2ds4A20 GLN 98 H -0.02 -0.00 -0.45 -0.55 8.47 7.45 2ds4A20 GLN 98 HA -0.15 0.12 0.65 -0.75 4.36 4.23 2ds4A20 GLN 98 HB2 -0.08 0.16 -0.03 -0.04 2.15 2.16 2ds4A20 GLN 98 HB3 -0.20 -0.02 -0.05 -0.04 2.02 1.72 2ds4A20 GLN 98 HG2 -0.10 0.02 0.01 -0.04 2.40 2.29 2ds4A20 GLN 98 HG3 -0.05 0.19 -0.69 -0.04 2.39 1.79 2ds4A20 GLN 98 HE21 -0.03 0.22 0.02 -0.04 6.97 7.15 2ds4A20 GLN 98 HE22 -0.03 -0.09 0.03 -0.04 7.69 7.56 2ds4A20 HIS 99 H -0.51 0.17 0.08 -0.55 8.41 7.60 2ds4A20 HIS 99 HA -0.03 0.06 0.63 -0.75 4.63 4.54 2ds4A20 HIS 99 HB2 -0.07 0.37 -0.03 -0.04 3.26 3.50 2ds4A20 HIS 99 HB3 -0.11 -0.09 0.03 -0.04 3.20 2.99 2ds4A20 HIS 99 HD2 -0.07 -0.02 0.04 -0.04 6.97 6.87 2ds4A20 HIS 99 HE1 -0.03 -0.03 0.04 -0.04 7.75 7.69 2ds4A20 VAL 100 H 0.06 0.28 0.28 -0.55 8.24 8.31 2ds4A20 VAL 100 HA 0.03 -0.02 0.11 -0.75 4.13 3.50 2ds4A20 VAL 100 HB 0.06 0.06 0.03 -0.04 2.12 2.22 2ds4A20 VAL 100 HG13 0.03 -0.06 -0.04 -0.04 0.97 0.86 2ds4A20 VAL 100 HG23 0.09 0.12 -0.21 -0.04 0.95 0.92 2ds4A20 GLN 101 H 0.05 0.31 0.03 -0.55 8.47 8.32 2ds4A20 GLN 101 HA 0.06 -0.03 0.42 -0.75 4.36 4.06 2ds4A20 GLN 101 HB2 0.04 0.32 0.13 -0.04 2.15 2.59 2ds4A20 GLN 101 HB3 0.04 0.21 0.07 -0.04 2.02 2.30 2ds4A20 GLN 101 HG2 0.03 -0.07 -0.15 -0.04 2.40 2.16 2ds4A20 GLN 101 HG3 0.03 -0.17 0.12 -0.04 2.39 2.33 2ds4A20 GLN 101 HE21 0.01 -0.07 0.02 -0.04 6.97 6.89 2ds4A20 GLN 101 HE22 0.01 -0.04 0.04 -0.04 7.69 7.66 2ds4A20 GLY 102 H 0.04 0.09 0.16 -0.55 8.43 8.18 2ds4A20 GLY 102 HA2 0.05 -0.02 0.31 -0.51 4.01 3.84 2ds4A20 GLY 102 HA3 0.05 -0.01 0.35 -0.51 4.01 3.88 2ds4A20 SER 103 H 0.04 0.21 -0.14 -0.55 8.46 8.03 2ds4A20 SER 103 HA 0.12 -0.09 0.17 -0.75 4.49 3.93 2ds4A20 SER 103 HB2 0.10 0.15 -0.41 -0.04 3.95 3.75 2ds4A20 SER 103 HB3 0.05 -0.08 0.01 -0.04 3.93 3.87 2ds4A20 PRO 104 HA -0.12 0.12 0.42 -0.51 4.44 4.35 2ds4A20 PRO 104 HB2 -0.35 0.06 -0.18 -0.04 2.28 1.77 2ds4A20 PRO 104 HB3 -0.53 -0.09 0.04 -0.04 2.02 1.41 2ds4A20 PRO 104 HG2 -0.34 0.02 -0.04 -0.04 2.03 1.63 2ds4A20 PRO 104 HG3 -0.79 0.01 0.00 -0.04 2.03 1.21 2ds4A20 PRO 104 HD2 -0.28 0.10 0.28 -0.04 3.68 3.74 2ds4A20 PRO 104 HD3 -0.33 0.03 0.17 -0.04 3.65 3.49 2ds4A20 PHE 105 H -0.47 0.39 0.21 -0.55 8.34 7.92 2ds4A20 PHE 105 HA -0.00 0.16 0.87 -0.75 4.62 4.90 2ds4A20 PHE 105 HB2 -0.07 -0.02 0.08 -0.04 3.15 3.10 2ds4A20 PHE 105 HB3 -0.04 0.21 -0.10 -0.04 3.06 3.09 2ds4A20 PHE 105 HD2 -0.24 0.21 -0.18 -0.04 7.28 7.03 2ds4A20 PHE 105 HE2 -0.23 0.02 -0.14 -0.04 7.38 6.98 2ds4A20 PHE 105 HZ -0.47 -0.03 -0.12 -0.04 7.32 6.66 2ds4A20 THR 106 H 0.25 0.12 0.16 -0.55 8.28 8.26 2ds4A20 THR 106 HA 0.03 0.31 0.94 -0.75 4.39 4.92 2ds4A20 THR 106 HB 0.11 -0.04 0.04 -0.04 4.32 4.39 2ds4A20 THR 106 HG23 0.04 0.03 -0.03 -0.04 1.22 1.22 2ds4A20 VAL 107 H 0.11 0.47 0.27 -0.55 8.24 8.54 2ds4A20 VAL 107 HA 0.16 0.21 0.78 -0.75 4.13 4.53 2ds4A20 VAL 107 HB 0.05 -0.12 -0.08 -0.04 2.12 1.93 2ds4A20 VAL 107 HG13 0.12 0.03 -0.38 -0.04 0.97 0.70 2ds4A20 VAL 107 HG23 0.13 0.05 -0.34 -0.04 0.95 0.76 2ds4A20 THR 108 H 0.12 0.37 -0.04 -0.55 8.28 8.19 2ds4A20 THR 108 HA 0.11 0.09 0.71 -0.75 4.39 4.54 2ds4A20 THR 108 HB 0.08 0.03 0.26 -0.04 4.32 4.65 2ds4A20 THR 108 HG23 0.06 -0.00 -0.13 -0.04 1.22 1.11 2ds4A20 VAL 109 H 0.16 0.58 0.15 -0.55 8.24 8.58 2ds4A20 VAL 109 HA 0.06 0.23 0.47 -0.75 4.13 4.14 2ds4A20 VAL 109 HB 0.20 0.02 0.23 -0.04 2.12 2.52 2ds4A20 VAL 109 HG13 0.00 0.00 -0.50 -0.04 0.97 0.43 2ds4A20 VAL 109 HG23 -0.20 -0.02 -0.21 -0.04 0.95 0.47 2ds4A20 ARG 110 H 0.05 0.53 0.31 -0.55 8.46 8.81 2ds4A20 ARG 110 HA 0.05 0.13 0.63 -0.75 4.34 4.40 2ds4A20 ARG 110 HB2 0.04 -0.00 0.04 -0.04 1.90 1.94 2ds4A20 ARG 110 HB3 0.04 -0.05 0.15 -0.04 1.80 1.90 2ds4A20 ARG 110 HG2 0.05 -0.04 -0.12 -0.04 1.67 1.52 2ds4A20 ARG 110 HG3 0.05 0.19 0.05 -0.04 1.67 1.92 2ds4A20 ARG 110 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 2ds4A20 ARG 110 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 2ds4A20 ARG 111 H 0.04 0.17 0.14 -0.55 8.46 8.26 2ds4A20 ARG 111 HA 0.04 0.12 0.89 -0.75 4.34 4.63 2ds4A20 ARG 111 HB2 0.03 -0.02 0.17 -0.04 1.90 2.05 2ds4A20 ARG 111 HB3 0.03 0.11 0.06 -0.04 1.80 1.96 2ds4A20 ARG 111 HG2 0.03 0.05 0.02 -0.04 1.67 1.73 2ds4A20 ARG 111 HG3 0.04 -0.10 -0.07 -0.04 1.67 1.49 2ds4A20 ARG 111 HD2 0.03 0.03 0.03 -0.04 3.22 3.27 2ds4A20 ARG 111 HD3 0.03 0.02 0.01 -0.04 3.22 3.23 2ds4A20 LYS 112 H 0.03 0.17 0.15 -0.55 8.42 8.21 2ds4A20 LYS 112 HA 0.05 -0.00 0.32 -0.75 4.32 3.93 2ds4A20 LYS 112 HB2 0.02 0.28 0.10 -0.04 1.87 2.23 2ds4A20 LYS 112 HB3 0.02 0.01 0.01 -0.04 1.79 1.78 2ds4A20 LYS 112 HG2 0.04 0.04 -0.05 -0.04 1.46 1.45 2ds4A20 LYS 112 HG3 0.05 -0.12 0.08 -0.04 1.46 1.43 2ds4A20 LYS 112 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 2ds4A20 LYS 112 HD3 0.01 0.11 0.01 -0.04 1.68 1.77 2ds4A20 LYS 112 HE2 0.04 -0.07 0.01 -0.04 2.99 2.93 2ds4A20 LYS 112 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 2ds4A20 HIS 113 H 0.13 0.09 0.07 -0.55 8.41 8.15 2ds4A20 HIS 113 HA 0.01 0.08 0.16 -0.75 4.63 4.12 2ds4A20 HIS 113 HB2 0.01 0.01 0.09 -0.04 3.26 3.33 2ds4A20 HIS 113 HB3 0.01 0.00 0.06 -0.04 3.20 3.22 2ds4A20 HIS 113 HD2 0.00 -0.00 0.01 -0.04 6.97 6.94 2ds4A20 HIS 113 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72