============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 51 1.040 -14.062 -1.093 0.500 -99.200 -91.000 TRP6 51 1.020 -14.348 0.081 -1.527 -99.200 -91.000 PHE 53 1.000 -4.223 2.030 3.665 -99.200 -91.000 TRP 58 1.040 10.424 -7.751 -1.618 -99.200 -91.000 TRP6 58 1.020 12.348 -8.840 -2.442 -99.200 -91.000 TRP 76 1.040 -4.528 1.893 -7.871 -99.200 -91.000 TRP6 76 1.020 -6.453 0.560 -8.155 -99.200 -91.000 HIS 84 0.900 6.470 15.849 -1.841 -99.200 -91.000 HIS 87 0.900 11.151 1.663 4.937 -99.200 -91.000 HIS 93 0.900 -0.566 -10.860 10.846 -99.200 -91.000 PHE 95 1.000 -1.495 -13.631 7.394 -99.200 -91.000 HIS 97 0.900 -1.357 -22.705 6.776 -99.200 -91.000 TYR 102 0.840 0.963 -6.723 3.030 -99.200 -91.000 TYR 105 0.840 8.444 2.084 0.248 -99.200 -91.000 TRP 124 1.040 -9.170 9.468 -3.406 -99.200 -91.000 TRP6 124 1.020 -7.211 10.408 -2.486 -99.200 -91.000 PHE 130 1.000 -6.998 1.687 6.719 -99.200 -91.000 HIS 131 0.900 -7.043 3.551 12.265 -99.200 -91.000 PHE 143 1.000 -3.146 5.844 9.144 -99.200 -91.000 TYR 146 0.840 1.633 8.119 5.896 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x51A20 GLY 1 HA2 -0.00 -0.03 0.19 -0.51 4.01 3.66 1x51A20 GLY 1 HA3 -0.00 -0.05 0.16 -0.51 4.01 3.61 1x51A20 SER 2 H -0.00 0.13 0.06 -0.55 8.46 8.10 1x51A20 SER 2 HA -0.00 0.05 0.67 -0.75 4.49 4.46 1x51A20 SER 2 HB2 -0.00 -0.04 0.09 -0.04 3.95 3.96 1x51A20 SER 2 HB3 -0.00 -0.02 0.18 -0.04 3.93 4.05 1x51A20 SER 3 H -0.00 0.16 0.22 -0.55 8.46 8.29 1x51A20 SER 3 HA -0.00 0.17 0.69 -0.75 4.49 4.59 1x51A20 SER 3 HB2 -0.00 -0.08 0.08 -0.04 3.95 3.91 1x51A20 SER 3 HB3 -0.00 0.09 0.02 -0.04 3.93 3.99 1x51A20 GLY 4 H -0.00 0.13 0.00 -0.55 8.43 8.01 1x51A20 GLY 4 HA2 -0.00 0.07 0.44 -0.51 4.01 4.00 1x51A20 GLY 4 HA3 -0.00 0.08 0.35 -0.51 4.01 3.92 1x51A20 SER 5 H -0.00 0.18 0.08 -0.55 8.46 8.17 1x51A20 SER 5 HA -0.00 0.22 1.01 -0.75 4.49 4.96 1x51A20 SER 5 HB2 -0.00 0.00 0.00 -0.04 3.95 3.91 1x51A20 SER 5 HB3 -0.00 -0.01 0.15 -0.04 3.93 4.03 1x51A20 SER 6 H -0.00 0.32 0.15 -0.55 8.46 8.38 1x51A20 SER 6 HA -0.01 0.09 0.66 -0.75 4.49 4.48 1x51A20 SER 6 HB2 -0.01 0.01 -0.32 -0.04 3.95 3.59 1x51A20 SER 6 HB3 -0.01 0.01 -0.05 -0.04 3.93 3.85 1x51A20 GLY 7 H -0.01 0.25 0.12 -0.55 8.43 8.24 1x51A20 GLY 7 HA2 -0.01 0.04 0.27 -0.51 4.01 3.81 1x51A20 GLY 7 HA3 -0.01 0.18 0.40 -0.51 4.01 4.08 1x51A20 PRO 8 HA -0.01 0.02 0.45 -0.51 4.44 4.39 1x51A20 PRO 8 HB2 -0.01 0.07 -0.08 -0.04 2.28 2.22 1x51A20 PRO 8 HB3 -0.01 -0.06 0.09 -0.04 2.02 2.00 1x51A20 PRO 8 HG2 -0.00 -0.04 0.05 -0.04 2.03 1.99 1x51A20 PRO 8 HG3 -0.01 0.13 0.02 -0.04 2.03 2.13 1x51A20 PRO 8 HD2 -0.00 0.21 0.07 -0.04 3.68 3.91 1x51A20 PRO 8 HD3 -0.01 0.07 0.09 -0.04 3.65 3.77 1x51A20 ARG 9 H -0.00 0.20 -0.05 -0.55 8.46 8.05 1x51A20 ARG 9 HA -0.00 0.17 0.80 -0.75 4.34 4.55 1x51A20 ARG 9 HB2 0.00 -0.02 -0.09 -0.04 1.90 1.75 1x51A20 ARG 9 HB3 0.00 0.10 -0.11 -0.04 1.80 1.75 1x51A20 ARG 9 HG2 0.00 0.05 -0.10 -0.04 1.67 1.58 1x51A20 ARG 9 HG3 -0.00 -0.05 -0.42 -0.04 1.67 1.15 1x51A20 ARG 9 HD2 0.01 0.00 -0.11 -0.04 3.22 3.08 1x51A20 ARG 9 HD3 0.01 -0.01 -0.10 -0.04 3.22 3.08 1x51A20 LYS 10 H -0.00 0.16 0.04 -0.55 8.42 8.07 1x51A20 LYS 10 HA -0.00 -0.03 0.33 -0.75 4.32 3.87 1x51A20 LYS 10 HB2 0.00 0.02 0.10 -0.04 1.87 1.95 1x51A20 LYS 10 HB3 -0.00 0.01 0.00 -0.04 1.79 1.76 1x51A20 LYS 10 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.44 1x51A20 LYS 10 HG3 -0.00 -0.02 0.11 -0.04 1.46 1.51 1x51A20 LYS 10 HD2 -0.00 0.25 0.10 -0.04 1.69 2.00 1x51A20 LYS 10 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 1x51A20 LYS 10 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 1x51A20 LYS 10 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.92 1x51A20 ALA 11 H -0.00 0.08 0.17 -0.55 8.40 8.10 1x51A20 ALA 11 HA 0.00 0.00 0.31 -0.75 4.34 3.90 1x51A20 ALA 11 HB3 0.00 -0.01 -0.04 -0.04 1.41 1.32 1x51A20 SER 12 H -0.00 0.15 0.03 -0.55 8.46 8.09 1x51A20 SER 12 HA 0.00 0.15 0.91 -0.75 4.49 4.80 1x51A20 SER 12 HB2 0.00 0.01 -0.19 -0.04 3.95 3.73 1x51A20 SER 12 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.92 1x51A20 ARG 13 H 0.00 0.05 0.19 -0.55 8.46 8.15 1x51A20 ARG 13 HA -0.00 0.23 0.94 -0.75 4.34 4.76 1x51A20 ARG 13 HB2 0.00 -0.05 0.13 -0.04 1.90 1.95 1x51A20 ARG 13 HB3 -0.00 0.01 0.03 -0.04 1.80 1.79 1x51A20 ARG 13 HG2 0.00 -0.02 -0.31 -0.04 1.67 1.30 1x51A20 ARG 13 HG3 0.00 -0.00 -0.03 -0.04 1.67 1.60 1x51A20 ARG 13 HD2 -0.00 0.06 0.03 -0.04 3.22 3.27 1x51A20 ARG 13 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 1x51A20 LYS 14 H -0.00 -0.06 0.19 -0.55 8.42 8.00 1x51A20 LYS 14 HA -0.01 0.14 0.66 -0.75 4.32 4.36 1x51A20 LYS 14 HB2 -0.00 -0.03 0.16 -0.04 1.87 1.95 1x51A20 LYS 14 HB3 -0.01 0.10 0.10 -0.04 1.79 1.95 1x51A20 LYS 14 HG2 -0.00 -0.09 0.04 -0.04 1.46 1.37 1x51A20 LYS 14 HG3 -0.00 0.01 0.06 -0.04 1.46 1.48 1x51A20 LYS 14 HD2 -0.01 0.02 0.08 -0.04 1.69 1.74 1x51A20 LYS 14 HD3 -0.00 0.04 0.01 -0.04 1.68 1.68 1x51A20 LYS 14 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 1x51A20 LYS 14 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 1x51A20 PRO 15 HA -0.00 0.12 0.43 -0.51 4.44 4.48 1x51A20 PRO 15 HB2 0.00 -0.13 0.11 -0.04 2.28 2.22 1x51A20 PRO 15 HB3 -0.01 0.07 0.15 -0.04 2.02 2.20 1x51A20 PRO 15 HG2 -0.01 -0.04 0.05 -0.04 2.03 1.99 1x51A20 PRO 15 HG3 -0.01 0.07 0.10 -0.04 2.03 2.16 1x51A20 PRO 15 HD2 -0.01 0.06 0.25 -0.04 3.68 3.94 1x51A20 PRO 15 HD3 -0.01 0.21 0.25 -0.04 3.65 4.06 1x51A20 PRO 16 HA -0.01 0.18 0.34 -0.51 4.44 4.43 1x51A20 PRO 16 HB2 -0.03 0.01 -0.09 -0.04 2.28 2.14 1x51A20 PRO 16 HB3 -0.02 0.04 0.07 -0.04 2.02 2.06 1x51A20 PRO 16 HG2 0.05 0.04 0.04 -0.04 2.03 2.11 1x51A20 PRO 16 HG3 0.02 0.05 0.05 -0.04 2.03 2.10 1x51A20 PRO 16 HD2 0.01 0.10 0.23 -0.04 3.68 3.98 1x51A20 PRO 16 HD3 0.00 0.15 0.19 -0.04 3.65 3.95 1x51A20 ARG 17 H 0.02 0.10 -0.18 -0.55 8.46 7.85 1x51A20 ARG 17 HA 0.04 -0.10 0.45 -0.75 4.34 3.97 1x51A20 ARG 17 HB2 0.01 -0.01 -0.01 -0.04 1.90 1.85 1x51A20 ARG 17 HB3 0.02 0.01 0.05 -0.04 1.80 1.84 1x51A20 ARG 17 HG2 0.08 0.19 0.20 -0.04 1.67 2.09 1x51A20 ARG 17 HG3 0.03 -0.08 0.08 -0.04 1.67 1.66 1x51A20 ARG 17 HD2 0.03 -0.02 0.03 -0.04 3.22 3.23 1x51A20 ARG 17 HD3 0.05 0.03 0.09 -0.04 3.22 3.35 1x51A20 GLU 18 H -0.01 0.17 -0.71 -0.55 8.60 7.50 1x51A20 GLU 18 HA -0.06 0.15 0.92 -0.75 4.29 4.55 1x51A20 GLU 18 HB2 -0.08 -0.03 0.01 -0.04 2.09 1.96 1x51A20 GLU 18 HB3 -0.05 -0.04 -0.03 -0.04 1.99 1.84 1x51A20 GLU 18 HG2 -0.02 0.05 0.03 -0.04 2.34 2.35 1x51A20 GLU 18 HG3 -0.03 0.02 0.14 -0.04 2.34 2.43 1x51A20 GLU 19 H -0.06 0.40 0.15 -0.55 8.60 8.54 1x51A20 GLU 19 HA -0.05 0.09 0.83 -0.75 4.29 4.40 1x51A20 GLU 19 HB2 -0.01 0.07 0.02 -0.04 2.09 2.13 1x51A20 GLU 19 HB3 -0.04 -0.08 -0.03 -0.04 1.99 1.80 1x51A20 GLU 19 HG2 -0.02 0.06 0.08 -0.04 2.34 2.42 1x51A20 GLU 19 HG3 -0.02 0.11 -0.16 -0.04 2.34 2.23 1x51A20 SER 20 H -0.07 0.21 0.16 -0.55 8.46 8.22 1x51A20 SER 20 HA -0.15 0.19 1.12 -0.75 4.49 4.90 1x51A20 SER 20 HB2 -0.25 -0.06 0.09 -0.04 3.95 3.69 1x51A20 SER 20 HB3 -0.41 0.05 0.07 -0.04 3.93 3.60 1x51A20 SER 21 H -0.09 0.70 0.39 -0.55 8.46 8.92 1x51A20 SER 21 HA 0.12 0.13 0.67 -0.75 4.49 4.66 1x51A20 SER 21 HB2 -0.35 -0.07 -0.10 -0.04 3.95 3.39 1x51A20 SER 21 HB3 0.02 0.05 -0.01 -0.04 3.93 3.95 1x51A20 ALA 22 H 0.12 0.49 0.14 -0.55 8.40 8.60 1x51A20 ALA 22 HA 0.25 -0.09 1.16 -0.75 4.34 4.90 1x51A20 ALA 22 HB3 0.22 0.02 0.03 -0.04 1.41 1.64 1x51A20 THR 23 H 0.29 0.09 0.17 -0.55 8.28 8.29 1x51A20 THR 23 HA 0.16 0.20 0.92 -0.75 4.39 4.92 1x51A20 THR 23 HB 0.33 -0.09 -0.11 -0.04 4.32 4.41 1x51A20 THR 23 HG23 0.24 -0.00 -0.13 -0.04 1.22 1.29 1x51A20 CYS 24 H 0.05 0.54 0.32 -0.55 8.50 8.87 1x51A20 CYS 24 HA 0.03 0.16 1.11 -0.75 4.58 5.12 1x51A20 CYS 24 HB2 0.05 -0.05 -0.07 -0.04 2.97 2.86 1x51A20 CYS 24 HB3 -0.01 0.00 0.06 -0.04 2.97 2.98 1x51A20 VAL 25 H -0.30 0.72 0.33 -0.55 8.24 8.43 1x51A20 VAL 25 HA -0.63 0.13 0.92 -0.75 4.13 3.80 1x51A20 VAL 25 HB -1.35 -0.07 0.19 -0.04 2.12 0.85 1x51A20 VAL 25 HG13 -0.53 -0.01 -0.16 -0.04 0.97 0.22 1x51A20 VAL 25 HG23 -0.55 -0.01 -0.12 -0.04 0.95 0.23 1x51A20 LEU 26 H -0.36 0.19 0.22 -0.55 8.37 7.88 1x51A20 LEU 26 HA -0.09 0.46 0.97 -0.75 4.35 4.93 1x51A20 LEU 26 HB2 -0.09 0.03 0.03 -0.04 1.64 1.58 1x51A20 LEU 26 HB3 -0.27 -0.08 0.26 -0.04 1.64 1.51 1x51A20 LEU 26 HG 0.17 -0.03 -0.23 -0.04 1.64 1.50 1x51A20 LEU 26 HD13 0.14 0.04 -0.08 -0.04 0.93 0.99 1x51A20 LEU 26 HD23 0.12 -0.01 -0.04 -0.04 0.89 0.92 1x51A20 GLU 27 H 0.00 0.61 0.39 -0.55 8.60 9.05 1x51A20 GLU 27 HA 0.14 0.36 1.10 -0.75 4.29 5.14 1x51A20 GLU 27 HB2 0.09 -0.05 -0.16 -0.04 2.09 1.93 1x51A20 GLU 27 HB3 0.15 -0.00 -0.00 -0.04 1.99 2.09 1x51A20 GLU 27 HG2 0.14 0.04 -0.29 -0.04 2.34 2.19 1x51A20 GLU 27 HG3 0.15 -0.07 -0.11 -0.04 2.34 2.27 1x51A20 GLN 28 H 0.30 0.52 0.35 -0.55 8.47 9.10 1x51A20 GLN 28 HA 0.13 0.15 1.00 -0.75 4.36 4.88 1x51A20 GLN 28 HB2 0.08 -0.01 0.04 -0.04 2.15 2.22 1x51A20 GLN 28 HB3 -0.01 0.09 0.02 -0.04 2.02 2.08 1x51A20 GLN 28 HG2 0.13 0.01 0.00 -0.04 2.40 2.50 1x51A20 GLN 28 HG3 0.45 -0.02 -0.40 -0.04 2.39 2.38 1x51A20 GLN 28 HE21 0.31 0.04 -0.10 -0.04 6.97 7.17 1x51A20 GLN 28 HE22 -0.01 -0.07 -0.02 -0.04 7.69 7.55 1x51A20 PRO 29 HA 0.05 0.08 0.59 -0.51 4.44 4.64 1x51A20 PRO 29 HB2 0.02 0.03 0.04 -0.04 2.28 2.33 1x51A20 PRO 29 HB3 0.04 0.02 0.15 -0.04 2.02 2.18 1x51A20 PRO 29 HG2 0.01 -0.05 0.16 -0.04 2.03 2.11 1x51A20 PRO 29 HG3 0.04 0.22 0.15 -0.04 2.03 2.40 1x51A20 PRO 29 HD2 0.04 -0.00 0.28 -0.04 3.68 3.96 1x51A20 PRO 29 HD3 0.07 0.27 0.28 -0.04 3.65 4.22 1x51A20 GLY 30 H 0.04 0.60 0.31 -0.55 8.43 8.83 1x51A20 GLY 30 HA2 -0.01 0.22 0.85 -0.51 4.01 4.56 1x51A20 GLY 30 HA3 0.01 -0.12 0.15 -0.51 4.01 3.55 1x51A20 ALA 31 H -0.01 0.12 0.10 -0.55 8.40 8.07 1x51A20 ALA 31 HA 0.00 0.15 0.39 -0.75 4.34 4.12 1x51A20 ALA 31 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45 1x51A20 LEU 32 H 0.01 0.00 -0.06 -0.55 8.37 7.77 1x51A20 LEU 32 HA 0.01 0.12 0.46 -0.75 4.35 4.19 1x51A20 LEU 32 HB2 0.02 -0.08 0.05 -0.04 1.64 1.59 1x51A20 LEU 32 HB3 0.02 0.03 0.02 -0.04 1.64 1.67 1x51A20 LEU 32 HG 0.01 -0.06 0.05 -0.04 1.64 1.59 1x51A20 LEU 32 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 1x51A20 LEU 32 HD23 0.01 0.02 -0.00 -0.04 0.89 0.87 1x51A20 GLY 33 H 0.03 -0.09 -0.41 -0.55 8.43 7.41 1x51A20 GLY 33 HA2 0.03 0.18 0.37 -0.51 4.01 4.09 1x51A20 GLY 33 HA3 0.04 -0.03 0.38 -0.51 4.01 3.88 1x51A20 ALA 34 H 0.06 0.19 0.19 -0.55 8.40 8.28 1x51A20 ALA 34 HA 0.08 0.26 0.85 -0.75 4.34 4.78 1x51A20 ALA 34 HB3 0.09 0.02 -0.04 -0.04 1.41 1.44 1x51A20 GLN 35 H 0.16 0.46 0.28 -0.55 8.47 8.83 1x51A20 GLN 35 HA 0.11 -0.10 0.78 -0.75 4.36 4.40 1x51A20 GLN 35 HB2 0.22 -0.02 -0.10 -0.04 2.15 2.21 1x51A20 GLN 35 HB3 0.37 0.19 -0.18 -0.04 2.02 2.36 1x51A20 GLN 35 HG2 0.13 0.03 -0.26 -0.04 2.40 2.26 1x51A20 GLN 35 HG3 0.10 -0.09 -0.09 -0.04 2.39 2.27 1x51A20 GLN 35 HE21 0.07 0.11 -0.19 -0.04 6.97 6.91 1x51A20 GLN 35 HE22 0.03 -0.16 -0.17 -0.04 7.69 7.35 1x51A20 ILE 36 H 0.03 0.32 0.30 -0.55 8.25 8.35 1x51A20 ILE 36 HA -0.10 0.37 1.02 -0.75 4.18 4.72 1x51A20 ILE 36 HB -0.26 0.09 0.09 -0.04 1.89 1.76 1x51A20 ILE 36 HG12 -0.10 -0.23 -0.11 -0.04 1.49 1.00 1x51A20 ILE 36 HG13 -0.09 0.09 -0.21 -0.04 1.21 0.96 1x51A20 ILE 36 HG23 -0.13 -0.03 -0.18 -0.04 0.93 0.55 1x51A20 ILE 36 HD13 -0.43 0.01 -0.10 -0.04 0.88 0.32 1x51A20 LEU 37 H -0.45 0.17 0.32 -0.55 8.37 7.86 1x51A20 LEU 37 HA -1.03 0.20 1.06 -0.75 4.35 3.82 1x51A20 LEU 37 HB2 -1.68 0.02 0.05 -0.04 1.64 -0.02 1x51A20 LEU 37 HB3 -0.57 -0.07 0.23 -0.04 1.64 1.19 1x51A20 LEU 37 HG -0.44 0.01 -0.28 -0.04 1.64 0.88 1x51A20 LEU 37 HD13 -0.64 0.03 -0.05 -0.04 0.93 0.23 1x51A20 LEU 37 HD23 -0.18 -0.01 -0.02 -0.04 0.89 0.64 1x51A20 LEU 38 H -0.35 0.62 0.35 -0.55 8.37 8.45 1x51A20 LEU 38 HA -0.03 0.16 0.74 -0.75 4.35 4.46 1x51A20 LEU 38 HB2 -0.02 -0.06 -0.28 -0.04 1.64 1.23 1x51A20 LEU 38 HB3 0.06 -0.05 -0.10 -0.04 1.64 1.50 1x51A20 LEU 38 HG 0.14 -0.08 -0.48 -0.04 1.64 1.18 1x51A20 LEU 38 HD13 -0.17 0.02 -0.38 -0.04 0.93 0.36 1x51A20 LEU 38 HD23 0.04 0.03 -0.23 -0.04 0.89 0.70 1x51A20 VAL 39 H -0.14 0.77 0.23 -0.55 8.24 8.55 1x51A20 VAL 39 HA -0.15 0.14 1.10 -0.75 4.13 4.46 1x51A20 VAL 39 HB -1.00 0.13 0.12 -0.04 2.12 1.34 1x51A20 VAL 39 HG13 -1.44 -0.01 -0.14 -0.04 0.97 -0.66 1x51A20 VAL 39 HG23 -0.54 0.00 -0.01 -0.04 0.95 0.36 1x51A20 GLN 40 H -0.24 0.30 0.16 -0.55 8.47 8.15 1x51A20 GLN 40 HA -0.40 0.22 0.41 -0.75 4.36 3.83 1x51A20 GLN 40 HB2 -0.82 -0.02 0.00 -0.04 2.15 1.27 1x51A20 GLN 40 HB3 -0.31 0.02 -0.05 -0.04 2.02 1.64 1x51A20 GLN 40 HG2 -0.35 0.06 -0.04 -0.04 2.40 2.03 1x51A20 GLN 40 HG3 -0.70 -0.06 -0.41 -0.04 2.39 1.18 1x51A20 GLN 40 HE21 -1.51 -0.06 -0.26 -0.04 6.97 5.09 1x51A20 GLN 40 HE22 -0.66 -0.02 -0.08 -0.04 7.69 6.89 1x51A20 ARG 41 H -0.21 0.07 0.30 -0.55 8.46 8.06 1x51A20 ARG 41 HA -0.04 0.21 0.80 -0.75 4.34 4.56 1x51A20 ARG 41 HB2 -0.08 -0.26 0.26 -0.04 1.90 1.77 1x51A20 ARG 41 HB3 -0.03 0.11 0.16 -0.04 1.80 2.00 1x51A20 ARG 41 HG2 -0.08 0.11 0.00 -0.04 1.67 1.66 1x51A20 ARG 41 HG3 -0.05 -0.05 0.07 -0.04 1.67 1.60 1x51A20 ARG 41 HD2 0.03 -0.09 -0.01 -0.04 3.22 3.11 1x51A20 ARG 41 HD3 0.02 0.02 0.05 -0.04 3.22 3.26 1x51A20 PRO 42 HA -0.01 0.07 0.41 -0.51 4.44 4.40 1x51A20 PRO 42 HB2 0.01 0.03 -0.08 -0.04 2.28 2.19 1x51A20 PRO 42 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 1x51A20 PRO 42 HG2 0.01 0.04 0.01 -0.04 2.03 2.05 1x51A20 PRO 42 HG3 0.04 0.05 0.05 -0.04 2.03 2.13 1x51A20 PRO 42 HD2 0.01 0.08 0.24 -0.04 3.68 3.97 1x51A20 PRO 42 HD3 0.04 0.21 0.21 -0.04 3.65 4.07 1x51A20 ASN 43 H -0.02 0.12 0.11 -0.55 8.53 8.20 1x51A20 ASN 43 HA -0.03 0.06 0.46 -0.75 4.76 4.49 1x51A20 ASN 43 HB2 -0.02 0.00 0.08 -0.04 2.88 2.90 1x51A20 ASN 43 HB3 -0.03 0.03 0.10 -0.04 2.79 2.85 1x51A20 ASN 43 HD21 -0.01 0.00 0.08 -0.04 7.03 7.05 1x51A20 ASN 43 HD22 -0.01 -0.00 0.07 -0.04 7.74 7.76 1x51A20 SER 44 H -0.02 0.41 0.21 -0.55 8.46 8.52 1x51A20 SER 44 HA -0.01 -0.05 0.48 -0.75 4.49 4.16 1x51A20 SER 44 HB2 -0.00 -0.01 -0.26 -0.04 3.95 3.64 1x51A20 SER 44 HB3 -0.01 0.03 0.02 -0.04 3.93 3.93 1x51A20 GLY 45 H -0.02 0.06 0.11 -0.55 8.43 8.04 1x51A20 GLY 45 HA2 -0.03 -0.02 0.41 -0.51 4.01 3.87 1x51A20 GLY 45 HA3 -0.03 0.18 0.61 -0.51 4.01 4.26 1x51A20 LEU 46 H -0.04 0.05 0.12 -0.55 8.37 7.95 1x51A20 LEU 46 HA -0.02 0.02 0.37 -0.75 4.35 3.97 1x51A20 LEU 46 HB2 -0.03 0.03 -0.02 -0.04 1.64 1.58 1x51A20 LEU 46 HB3 -0.02 0.01 0.11 -0.04 1.64 1.70 1x51A20 LEU 46 HG -0.09 0.02 0.07 -0.04 1.64 1.60 1x51A20 LEU 46 HD13 -0.09 -0.00 -0.02 -0.04 0.93 0.78 1x51A20 LEU 46 HD23 -0.04 0.01 0.07 -0.04 0.89 0.88 1x51A20 LEU 47 H -0.02 0.07 0.13 -0.55 8.37 8.00 1x51A20 LEU 47 HA -0.03 0.03 0.27 -0.75 4.35 3.87 1x51A20 LEU 47 HB2 -0.03 0.05 -0.42 -0.04 1.64 1.20 1x51A20 LEU 47 HB3 -0.03 0.01 0.15 -0.04 1.64 1.73 1x51A20 LEU 47 HG -0.02 0.04 -0.01 -0.04 1.64 1.61 1x51A20 LEU 47 HD13 -0.00 -0.04 -0.09 -0.04 0.93 0.75 1x51A20 LEU 47 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.74 1x51A20 ALA 48 H -0.04 -0.02 -0.13 -0.55 8.40 7.67 1x51A20 ALA 48 HA -0.05 0.16 0.58 -0.75 4.34 4.28 1x51A20 ALA 48 HB3 -0.04 0.08 -0.01 -0.04 1.41 1.40 1x51A20 GLY 49 H -0.10 0.20 0.10 -0.55 8.43 8.09 1x51A20 GLY 49 HA2 -0.19 0.13 0.34 -0.51 4.01 3.78 1x51A20 GLY 49 HA3 -0.13 0.10 0.66 -0.51 4.01 4.13 1x51A20 LEU 50 H -0.17 0.06 0.19 -0.55 8.37 7.89 1x51A20 LEU 50 HA -0.21 0.19 0.91 -0.75 4.35 4.49 1x51A20 LEU 50 HB2 -0.09 -0.02 -0.02 -0.04 1.64 1.47 1x51A20 LEU 50 HB3 -0.07 0.27 -0.05 -0.04 1.64 1.76 1x51A20 LEU 50 HG -0.05 -0.06 -0.21 -0.04 1.64 1.27 1x51A20 LEU 50 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.81 1x51A20 LEU 50 HD23 -0.07 -0.01 -0.85 -0.04 0.89 -0.09 1x51A20 TRP 51 H 0.06 0.20 0.11 -0.55 7.97 7.79 1x51A20 TRP 51 HA -0.12 0.07 0.25 -0.75 4.62 4.06 1x51A20 TRP 51 HB2 -0.15 0.02 0.05 -0.04 3.23 3.11 1x51A20 TRP 51 HB3 -0.12 -0.02 -0.17 -0.04 3.23 2.88 1x51A20 TRP 51 HD1 -0.09 0.00 0.07 -0.04 7.22 7.17 1x51A20 TRP 51 HE1 -0.04 0.00 -0.02 -0.04 10.20 10.10 1x51A20 TRP 51 HE3 -0.10 0.03 -0.34 -0.04 7.59 7.14 1x51A20 TRP 51 HZ2 -0.01 -0.01 -0.07 -0.04 7.44 7.31 1x51A20 TRP 51 HZ3 -0.02 0.03 -0.33 -0.04 7.13 6.76 1x51A20 TRP 51 HH2 0.01 0.05 -0.14 -0.04 7.19 7.07 1x51A20 GLU 52 H -0.07 0.85 0.31 -0.55 8.60 9.14 1x51A20 GLU 52 HA -0.23 0.10 0.84 -0.75 4.29 4.25 1x51A20 GLU 52 HB2 -0.06 0.13 -0.03 -0.04 2.09 2.09 1x51A20 GLU 52 HB3 -0.11 -0.16 0.10 -0.04 1.99 1.77 1x51A20 GLU 52 HG2 -0.10 0.28 -0.31 -0.04 2.34 2.17 1x51A20 GLU 52 HG3 -0.06 -0.04 -0.06 -0.04 2.34 2.14 1x51A20 PHE 53 H -0.36 0.03 0.14 -0.55 8.34 7.59 1x51A20 PHE 53 HA -0.17 0.14 0.58 -0.75 4.62 4.42 1x51A20 PHE 53 HB2 -0.04 -0.12 0.05 -0.04 3.15 3.00 1x51A20 PHE 53 HB3 -0.12 0.25 0.13 -0.04 3.06 3.29 1x51A20 PHE 53 HD2 -0.14 0.15 0.09 -0.04 7.28 7.34 1x51A20 PHE 53 HE2 -0.45 0.04 -0.04 -0.04 7.38 6.88 1x51A20 PHE 53 HZ -2.54 -0.06 -0.05 -0.04 7.32 4.63 1x51A20 PRO 54 HA -0.10 0.08 0.48 -0.51 4.44 4.38 1x51A20 PRO 54 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.22 1x51A20 PRO 54 HB3 -0.75 0.05 0.09 -0.04 2.02 1.37 1x51A20 PRO 54 HG2 -0.09 0.04 0.18 -0.04 2.03 2.11 1x51A20 PRO 54 HG3 -0.31 0.01 0.08 -0.04 2.03 1.77 1x51A20 PRO 54 HD2 -0.03 0.15 0.34 -0.04 3.68 4.09 1x51A20 PRO 54 HD3 -0.23 0.10 0.18 -0.04 3.65 3.66 1x51A20 SER 55 H 0.12 0.23 0.23 -0.55 8.46 8.49 1x51A20 SER 55 HA 0.11 0.22 0.83 -0.75 4.49 4.90 1x51A20 SER 55 HB2 0.16 -0.06 -0.44 -0.04 3.95 3.57 1x51A20 SER 55 HB3 0.19 -0.00 -0.33 -0.04 3.93 3.75 1x51A20 VAL 56 H 0.09 0.38 0.23 -0.55 8.24 8.39 1x51A20 VAL 56 HA 0.09 0.20 0.88 -0.75 4.13 4.54 1x51A20 VAL 56 HB 0.03 -0.10 0.08 -0.04 2.12 2.10 1x51A20 VAL 56 HG13 0.06 0.07 -0.33 -0.04 0.97 0.73 1x51A20 VAL 56 HG23 -0.00 0.08 -0.11 -0.04 0.95 0.88 1x51A20 THR 57 H 0.05 0.10 0.14 -0.55 8.28 8.02 1x51A20 THR 57 HA 0.09 0.09 0.53 -0.75 4.39 4.34 1x51A20 THR 57 HB 0.06 -0.00 0.14 -0.04 4.32 4.48 1x51A20 THR 57 HG23 0.03 -0.00 0.03 -0.04 1.22 1.24 1x51A20 TRP 58 H 0.25 0.23 0.21 -0.55 7.97 8.11 1x51A20 TRP 58 HA 0.01 0.01 0.26 -0.75 4.62 4.15 1x51A20 TRP 58 HB2 -0.02 0.01 -0.23 -0.04 3.23 2.95 1x51A20 TRP 58 HB3 -0.00 -0.02 -0.00 -0.04 3.23 3.17 1x51A20 TRP 58 HD1 0.02 0.03 -0.10 -0.04 7.22 7.12 1x51A20 TRP 58 HE1 0.02 0.01 -0.08 -0.04 10.20 10.11 1x51A20 TRP 58 HE3 0.00 -0.00 -0.26 -0.04 7.59 7.29 1x51A20 TRP 58 HZ2 0.01 0.02 -0.08 -0.04 7.44 7.34 1x51A20 TRP 58 HZ3 0.00 -0.02 -0.11 -0.04 7.13 6.97 1x51A20 TRP 58 HH2 0.00 -0.01 -0.06 -0.04 7.19 7.09 1x51A20 GLU 59 H -1.21 0.19 0.08 -0.55 8.60 7.12 1x51A20 GLU 59 HA -0.51 0.20 0.80 -0.75 4.29 4.02 1x51A20 GLU 59 HB2 -0.37 -0.01 0.02 -0.04 2.09 1.69 1x51A20 GLU 59 HB3 -0.33 -0.18 -0.08 -0.04 1.99 1.36 1x51A20 GLU 59 HG2 -0.16 0.27 -0.51 -0.04 2.34 1.91 1x51A20 GLU 59 HG3 -0.16 0.01 -0.54 -0.04 2.34 1.61 1x51A20 PRO 60 HA -0.76 0.11 0.40 -0.51 4.44 3.69 1x51A20 PRO 60 HB2 -0.07 0.02 -0.02 -0.04 2.28 2.16 1x51A20 PRO 60 HB3 0.03 0.05 0.07 -0.04 2.02 2.13 1x51A20 PRO 60 HG2 -0.15 -0.04 0.07 -0.04 2.03 1.87 1x51A20 PRO 60 HG3 -0.04 0.08 0.05 -0.04 2.03 2.08 1x51A20 PRO 60 HD2 -0.30 0.08 0.21 -0.04 3.68 3.63 1x51A20 PRO 60 HD3 -0.34 0.21 0.09 -0.04 3.65 3.56 1x51A20 SER 61 H -0.29 0.06 -0.17 -0.55 8.46 7.52 1x51A20 SER 61 HA -0.10 0.22 0.75 -0.75 4.49 4.60 1x51A20 SER 61 HB2 -0.12 0.02 0.10 -0.04 3.95 3.91 1x51A20 SER 61 HB3 -0.09 -0.24 0.04 -0.04 3.93 3.61 1x51A20 GLU 62 H -0.06 0.18 0.16 -0.55 8.60 8.33 1x51A20 GLU 62 HA -0.06 0.19 0.42 -0.75 4.29 4.09 1x51A20 GLU 62 HB2 -0.03 0.07 0.11 -0.04 2.09 2.20 1x51A20 GLU 62 HB3 -0.03 -0.05 0.12 -0.04 1.99 1.99 1x51A20 GLU 62 HG2 0.01 0.00 -0.19 -0.04 2.34 2.11 1x51A20 GLU 62 HG3 -0.00 0.05 0.05 -0.04 2.34 2.40 1x51A20 GLN 63 H -0.05 0.02 -0.10 -0.55 8.47 7.79 1x51A20 GLN 63 HA -0.04 0.21 0.54 -0.75 4.36 4.32 1x51A20 GLN 63 HB2 -0.03 0.06 0.07 -0.04 2.15 2.21 1x51A20 GLN 63 HB3 -0.04 -0.09 0.11 -0.04 2.02 1.96 1x51A20 GLN 63 HG2 -0.03 0.03 -0.05 -0.04 2.40 2.31 1x51A20 GLN 63 HG3 -0.04 -0.02 -0.30 -0.04 2.39 1.99 1x51A20 GLN 63 HE21 -0.02 0.00 -0.04 -0.04 6.97 6.87 1x51A20 GLN 63 HE22 -0.01 0.04 -0.04 -0.04 7.69 7.64 1x51A20 LEU 64 H -0.08 0.04 -0.09 -0.55 8.37 7.69 1x51A20 LEU 64 HA -0.08 0.07 0.31 -0.75 4.35 3.90 1x51A20 LEU 64 HB2 -0.14 -0.09 0.05 -0.04 1.64 1.42 1x51A20 LEU 64 HB3 -0.13 0.11 -0.05 -0.04 1.64 1.53 1x51A20 LEU 64 HG -0.06 0.06 0.05 -0.04 1.64 1.65 1x51A20 LEU 64 HD13 -0.06 -0.02 0.04 -0.04 0.93 0.85 1x51A20 LEU 64 HD23 -0.08 0.01 0.03 -0.04 0.89 0.81 1x51A20 GLN 65 H -0.15 0.24 -0.67 -0.55 8.47 7.35 1x51A20 GLN 65 HA -0.17 0.06 0.33 -0.75 4.36 3.82 1x51A20 GLN 65 HB2 -0.18 0.21 0.06 -0.04 2.15 2.20 1x51A20 GLN 65 HB3 -0.11 0.08 0.01 -0.04 2.02 1.96 1x51A20 GLN 65 HG2 -0.19 -0.07 0.03 -0.04 2.40 2.12 1x51A20 GLN 65 HG3 0.08 0.02 -0.05 -0.04 2.39 2.40 1x51A20 GLN 65 HE21 -0.14 0.02 -0.01 -0.04 6.97 6.80 1x51A20 GLN 65 HE22 -0.07 -0.03 0.02 -0.04 7.69 7.57 1x51A20 ARG 66 H -0.14 0.31 -0.11 -0.55 8.46 7.97 1x51A20 ARG 66 HA -0.32 0.05 0.38 -0.75 4.34 3.69 1x51A20 ARG 66 HB2 -0.07 0.01 0.12 -0.04 1.90 1.92 1x51A20 ARG 66 HB3 -0.09 0.01 0.02 -0.04 1.80 1.70 1x51A20 ARG 66 HG2 -0.17 -0.01 -0.03 -0.04 1.67 1.42 1x51A20 ARG 66 HG3 -0.08 0.07 0.11 -0.04 1.67 1.73 1x51A20 ARG 66 HD2 0.13 -0.04 0.00 -0.04 3.22 3.26 1x51A20 ARG 66 HD3 0.01 -0.07 0.02 -0.04 3.22 3.15 1x51A20 LYS 67 H -0.09 0.59 -0.29 -0.55 8.42 8.08 1x51A20 LYS 67 HA -0.05 0.03 0.35 -0.75 4.32 3.90 1x51A20 LYS 67 HB2 -0.06 0.05 0.12 -0.04 1.87 1.93 1x51A20 LYS 67 HB3 -0.04 -0.01 -0.05 -0.04 1.79 1.65 1x51A20 LYS 67 HG2 -0.03 0.02 -0.03 -0.04 1.46 1.37 1x51A20 LYS 67 HG3 -0.04 0.00 -0.16 -0.04 1.46 1.22 1x51A20 LYS 67 HD2 -0.04 -0.13 -0.17 -0.04 1.69 1.31 1x51A20 LYS 67 HD3 -0.04 0.03 -0.05 -0.04 1.68 1.59 1x51A20 LYS 67 HE2 -0.02 0.04 -0.05 -0.04 2.99 2.92 1x51A20 LYS 67 HE3 -0.03 -0.06 -0.08 -0.04 2.99 2.79 1x51A20 ALA 68 H -0.08 0.60 -0.03 -0.55 8.40 8.34 1x51A20 ALA 68 HA -0.03 0.03 0.54 -0.75 4.34 4.13 1x51A20 ALA 68 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 1x51A20 LEU 69 H -0.10 0.63 0.00 -0.55 8.37 8.36 1x51A20 LEU 69 HA -0.03 -0.04 0.29 -0.75 4.35 3.82 1x51A20 LEU 69 HB2 -0.24 0.08 0.07 -0.04 1.64 1.51 1x51A20 LEU 69 HB3 -0.22 0.05 0.07 -0.04 1.64 1.50 1x51A20 LEU 69 HG -0.10 -0.02 -0.26 -0.04 1.64 1.22 1x51A20 LEU 69 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.84 1x51A20 LEU 69 HD23 -0.55 -0.01 -0.18 -0.04 0.89 0.11 1x51A20 LEU 70 H -0.05 0.27 -0.89 -0.55 8.37 7.15 1x51A20 LEU 70 HA 0.02 0.03 0.65 -0.75 4.35 4.30 1x51A20 LEU 70 HB2 -0.02 0.13 0.11 -0.04 1.64 1.83 1x51A20 LEU 70 HB3 0.00 -0.04 0.01 -0.04 1.64 1.57 1x51A20 LEU 70 HG -0.05 0.10 0.00 -0.04 1.64 1.65 1x51A20 LEU 70 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 1x51A20 LEU 70 HD23 0.00 -0.03 -0.07 -0.04 0.89 0.75 1x51A20 GLN 71 H -0.01 0.30 0.13 -0.55 8.47 8.34 1x51A20 GLN 71 HA -0.00 -0.01 0.36 -0.75 4.36 3.95 1x51A20 GLN 71 HB2 -0.01 -0.06 0.13 -0.04 2.15 2.16 1x51A20 GLN 71 HB3 -0.02 0.05 0.28 -0.04 2.02 2.30 1x51A20 GLN 71 HG2 0.00 0.15 0.02 -0.04 2.40 2.53 1x51A20 GLN 71 HG3 -0.00 0.01 -0.47 -0.04 2.39 1.89 1x51A20 GLN 71 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.87 1x51A20 GLN 71 HE22 -0.01 0.03 -0.07 -0.04 7.69 7.60 1x51A20 GLU 72 H 0.04 0.32 -0.81 -0.55 8.60 7.60 1x51A20 GLU 72 HA 0.01 0.08 0.60 -0.75 4.29 4.23 1x51A20 GLU 72 HB2 0.09 -0.06 -0.07 -0.04 2.09 2.01 1x51A20 GLU 72 HB3 0.16 0.07 -0.06 -0.04 1.99 2.12 1x51A20 GLU 72 HG2 0.59 -0.03 -0.18 -0.04 2.34 2.68 1x51A20 GLU 72 HG3 0.18 -0.04 -0.01 -0.04 2.34 2.43 1x51A20 LEU 73 H 0.14 0.30 0.03 -0.55 8.37 8.29 1x51A20 LEU 73 HA 0.41 -0.01 0.35 -0.75 4.35 4.35 1x51A20 LEU 73 HB2 0.08 0.09 0.28 -0.04 1.64 2.05 1x51A20 LEU 73 HB3 0.12 -0.05 -0.04 -0.04 1.64 1.63 1x51A20 LEU 73 HG 0.08 0.08 0.09 -0.04 1.64 1.86 1x51A20 LEU 73 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 1x51A20 LEU 73 HD23 0.03 -0.01 0.02 -0.04 0.89 0.89 1x51A20 GLN 74 H 0.08 0.58 -0.20 -0.55 8.47 8.38 1x51A20 GLN 74 HA 0.09 -0.02 0.36 -0.75 4.36 4.04 1x51A20 GLN 74 HB2 0.01 0.05 -0.03 -0.04 2.15 2.13 1x51A20 GLN 74 HB3 0.02 -0.03 -0.00 -0.04 2.02 1.96 1x51A20 GLN 74 HG2 0.03 0.11 0.16 -0.04 2.40 2.65 1x51A20 GLN 74 HG3 0.04 -0.00 0.01 -0.04 2.39 2.40 1x51A20 GLN 74 HE21 -0.00 -0.07 -0.02 -0.04 6.97 6.84 1x51A20 GLN 74 HE22 0.01 0.01 -0.01 -0.04 7.69 7.65 1x51A20 ARG 75 H -0.03 0.30 -0.42 -0.55 8.46 7.75 1x51A20 ARG 75 HA -0.13 -0.04 0.29 -0.75 4.34 3.71 1x51A20 ARG 75 HB2 -0.52 0.16 0.11 -0.04 1.90 1.61 1x51A20 ARG 75 HB3 -0.43 -0.12 0.07 -0.04 1.80 1.29 1x51A20 ARG 75 HG2 -0.14 -0.12 0.08 -0.04 1.67 1.45 1x51A20 ARG 75 HG3 -0.10 0.25 0.23 -0.04 1.67 2.01 1x51A20 ARG 75 HD2 -0.08 0.01 0.03 -0.04 3.22 3.14 1x51A20 ARG 75 HD3 -0.17 -0.04 0.11 -0.04 3.22 3.08 1x51A20 TRP 76 H 0.11 0.44 -0.52 -0.55 7.97 7.46 1x51A20 TRP 76 HA 0.07 0.04 0.69 -0.75 4.62 4.66 1x51A20 TRP 76 HB2 0.05 0.01 0.21 -0.04 3.23 3.46 1x51A20 TRP 76 HB3 0.06 -0.08 0.00 -0.04 3.23 3.17 1x51A20 TRP 76 HD1 0.02 -0.02 -0.24 -0.04 7.22 6.94 1x51A20 TRP 76 HE1 0.02 -0.06 -0.10 -0.04 10.20 10.02 1x51A20 TRP 76 HE3 0.06 -0.02 -0.09 -0.04 7.59 7.50 1x51A20 TRP 76 HZ2 0.01 -0.03 -0.02 -0.04 7.44 7.37 1x51A20 TRP 76 HZ3 0.03 -0.13 -0.17 -0.04 7.13 6.82 1x51A20 TRP 76 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.14 1x51A20 ALA 77 H 0.35 0.33 0.10 -0.55 8.40 8.64 1x51A20 ALA 77 HA 0.34 0.14 0.56 -0.75 4.34 4.63 1x51A20 ALA 77 HB3 0.34 -0.04 0.01 -0.04 1.41 1.68 1x51A20 GLY 78 H 0.15 0.02 -0.11 -0.55 8.43 7.94 1x51A20 GLY 78 HA2 0.06 0.16 0.27 -0.51 4.01 3.98 1x51A20 GLY 78 HA3 0.07 0.13 0.60 -0.51 4.01 4.30 1x51A20 PRO 79 HA 0.02 0.01 0.44 -0.51 4.44 4.40 1x51A20 PRO 79 HB2 0.01 -0.04 -0.02 -0.04 2.28 2.19 1x51A20 PRO 79 HB3 0.01 -0.01 0.06 -0.04 2.02 2.04 1x51A20 PRO 79 HG2 0.03 0.06 0.01 -0.04 2.03 2.09 1x51A20 PRO 79 HG3 0.01 0.08 -0.01 -0.04 2.03 2.07 1x51A20 PRO 79 HD2 0.06 0.12 -0.04 -0.04 3.68 3.78 1x51A20 PRO 79 HD3 0.03 0.14 0.11 -0.04 3.65 3.88 1x51A20 LEU 80 H 0.02 0.20 0.21 -0.55 8.37 8.25 1x51A20 LEU 80 HA 0.03 0.18 0.88 -0.75 4.35 4.68 1x51A20 LEU 80 HB2 0.03 -0.00 0.08 -0.04 1.64 1.71 1x51A20 LEU 80 HB3 0.03 0.08 -0.03 -0.04 1.64 1.68 1x51A20 LEU 80 HG 0.07 -0.08 -0.15 -0.04 1.64 1.45 1x51A20 LEU 80 HD13 0.07 0.00 -0.08 -0.04 0.93 0.88 1x51A20 LEU 80 HD23 0.10 0.08 -0.68 -0.04 0.89 0.35 1x51A20 PRO 81 HA -0.05 0.08 0.40 -0.51 4.44 4.36 1x51A20 PRO 81 HB2 -0.12 -0.23 0.10 -0.04 2.28 2.00 1x51A20 PRO 81 HB3 -0.22 0.05 0.10 -0.04 2.02 1.91 1x51A20 PRO 81 HG2 0.02 0.03 -0.07 -0.04 2.03 1.97 1x51A20 PRO 81 HG3 -0.16 0.06 0.02 -0.04 2.03 1.91 1x51A20 PRO 81 HD2 0.02 0.15 0.12 -0.04 3.68 3.93 1x51A20 PRO 81 HD3 -0.03 0.19 0.06 -0.04 3.65 3.83 1x51A20 ALA 82 H -0.01 -0.03 0.18 -0.55 8.40 7.99 1x51A20 ALA 82 HA 0.02 0.31 0.90 -0.75 4.34 4.82 1x51A20 ALA 82 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 1x51A20 THR 83 H 0.04 0.05 0.20 -0.55 8.28 8.02 1x51A20 THR 83 HA 0.06 0.14 0.40 -0.75 4.39 4.24 1x51A20 THR 83 HB 0.08 0.08 0.07 -0.04 4.32 4.51 1x51A20 THR 83 HG23 0.04 0.00 0.08 -0.04 1.22 1.29 1x51A20 HIS 84 H 0.18 -0.18 -0.45 -0.55 8.41 7.41 1x51A20 HIS 84 HA 0.03 0.10 0.44 -0.75 4.63 4.45 1x51A20 HIS 84 HB2 0.03 -0.13 0.00 -0.04 3.26 3.13 1x51A20 HIS 84 HB3 0.04 0.06 -0.04 -0.04 3.20 3.21 1x51A20 HIS 84 HD2 0.02 -0.05 -0.11 -0.04 6.97 6.78 1x51A20 HIS 84 HE1 0.03 -0.19 0.10 -0.04 7.75 7.64 1x51A20 LEU 85 H 0.12 -0.02 -0.31 -0.55 8.37 7.62 1x51A20 LEU 85 HA 0.11 0.20 0.46 -0.75 4.35 4.36 1x51A20 LEU 85 HB2 0.05 -0.04 0.03 -0.04 1.64 1.64 1x51A20 LEU 85 HB3 0.06 0.10 0.11 -0.04 1.64 1.87 1x51A20 LEU 85 HG 0.16 -0.06 -0.29 -0.04 1.64 1.42 1x51A20 LEU 85 HD13 0.11 -0.01 -0.16 -0.04 0.93 0.83 1x51A20 LEU 85 HD23 -0.13 -0.02 -0.06 -0.04 0.89 0.64 1x51A20 ARG 86 H 0.15 0.43 0.26 -0.55 8.46 8.75 1x51A20 ARG 86 HA 0.15 0.04 0.78 -0.75 4.34 4.55 1x51A20 ARG 86 HB2 0.06 0.04 0.06 -0.04 1.90 2.02 1x51A20 ARG 86 HB3 0.05 0.01 -0.04 -0.04 1.80 1.77 1x51A20 ARG 86 HG2 0.06 -0.08 0.09 -0.04 1.67 1.70 1x51A20 ARG 86 HG3 0.06 0.21 -0.34 -0.04 1.67 1.56 1x51A20 ARG 86 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 1x51A20 ARG 86 HD3 0.02 -0.03 0.01 -0.04 3.22 3.17 1x51A20 HIS 87 H 0.20 0.10 0.14 -0.55 8.41 8.31 1x51A20 HIS 87 HA -0.37 0.15 0.68 -0.75 4.63 4.33 1x51A20 HIS 87 HB2 -0.42 -0.02 0.11 -0.04 3.26 2.89 1x51A20 HIS 87 HB3 -0.06 -0.07 0.20 -0.04 3.20 3.23 1x51A20 HIS 87 HD2 -0.68 0.02 -0.02 -0.04 6.97 6.24 1x51A20 HIS 87 HE1 -0.04 -0.12 -0.10 -0.04 7.75 7.45 1x51A20 LEU 88 H -0.41 0.36 0.22 -0.55 8.37 8.00 1x51A20 LEU 88 HA -0.26 0.10 0.99 -0.75 4.35 4.43 1x51A20 LEU 88 HB2 -0.10 -0.07 0.19 -0.04 1.64 1.63 1x51A20 LEU 88 HB3 -0.13 0.00 0.11 -0.04 1.64 1.58 1x51A20 LEU 88 HG -0.02 0.11 -0.06 -0.04 1.64 1.64 1x51A20 LEU 88 HD13 0.01 -0.02 0.03 -0.04 0.93 0.90 1x51A20 LEU 88 HD23 -0.05 0.04 -0.09 -0.04 0.89 0.74 1x51A20 GLY 89 H -0.42 0.11 0.04 -0.55 8.43 7.62 1x51A20 GLY 89 HA2 -0.09 -0.03 0.35 -0.51 4.01 3.73 1x51A20 GLY 89 HA3 -0.13 0.12 0.47 -0.51 4.01 3.96 1x51A20 GLU 90 H 0.00 0.19 0.24 -0.55 8.60 8.49 1x51A20 GLU 90 HA 0.08 0.02 0.85 -0.75 4.29 4.49 1x51A20 GLU 90 HB2 0.15 0.04 0.14 -0.04 2.09 2.37 1x51A20 GLU 90 HB3 0.19 0.00 -0.20 -0.04 1.99 1.94 1x51A20 GLU 90 HG2 0.07 -0.03 -0.09 -0.04 2.34 2.25 1x51A20 GLU 90 HG3 0.09 -0.03 -0.21 -0.04 2.34 2.15 1x51A20 VAL 91 H 0.14 0.63 0.27 -0.55 8.24 8.73 1x51A20 VAL 91 HA 0.09 0.12 0.80 -0.75 4.13 4.38 1x51A20 VAL 91 HB 0.16 -0.01 0.02 -0.04 2.12 2.24 1x51A20 VAL 91 HG13 0.09 -0.02 -0.20 -0.04 0.97 0.79 1x51A20 VAL 91 HG23 0.07 0.09 -0.30 -0.04 0.95 0.77 1x51A20 VAL 92 H 0.09 0.23 0.07 -0.55 8.24 8.08 1x51A20 VAL 92 HA 0.16 0.16 1.14 -0.75 4.13 4.84 1x51A20 VAL 92 HB 0.05 -0.03 0.16 -0.04 2.12 2.26 1x51A20 VAL 92 HG13 0.03 0.08 -0.10 -0.04 0.97 0.94 1x51A20 VAL 92 HG23 0.08 0.01 -0.09 -0.04 0.95 0.90 1x51A20 HIS 93 H 0.21 0.25 0.11 -0.55 8.41 8.44 1x51A20 HIS 93 HA -0.10 0.16 0.88 -0.75 4.63 4.81 1x51A20 HIS 93 HB2 -0.08 -0.04 -0.03 -0.04 3.26 3.07 1x51A20 HIS 93 HB3 -0.16 -0.04 0.12 -0.04 3.20 3.08 1x51A20 HIS 93 HD2 -0.13 0.05 -0.03 -0.04 6.97 6.81 1x51A20 HIS 93 HE1 -0.38 -0.00 -0.06 -0.04 7.75 7.27 1x51A20 THR 94 H -0.37 0.20 0.16 -0.55 8.28 7.72 1x51A20 THR 94 HA -0.08 0.04 0.83 -0.75 4.39 4.43 1x51A20 THR 94 HB -0.10 0.14 0.05 -0.04 4.32 4.37 1x51A20 THR 94 HG23 -0.04 -0.00 -0.00 -0.04 1.22 1.13 1x51A20 PHE 95 H 0.13 0.35 0.35 -0.55 8.34 8.62 1x51A20 PHE 95 HA -0.08 0.07 0.55 -0.75 4.62 4.41 1x51A20 PHE 95 HB2 -0.04 0.08 0.04 -0.04 3.15 3.19 1x51A20 PHE 95 HB3 -0.09 -0.17 0.12 -0.04 3.06 2.87 1x51A20 PHE 95 HD2 0.06 0.01 -0.04 -0.04 7.28 7.27 1x51A20 PHE 95 HE2 0.14 -0.01 -0.02 -0.04 7.38 7.45 1x51A20 PHE 95 HZ 0.07 -0.08 -0.02 -0.04 7.32 7.24 1x51A20 SER 96 H 0.09 0.08 0.14 -0.55 8.46 8.22 1x51A20 SER 96 HA -0.01 0.11 0.37 -0.75 4.49 4.21 1x51A20 SER 96 HB2 -0.31 -0.11 0.20 -0.04 3.95 3.68 1x51A20 SER 96 HB3 -0.03 0.07 0.05 -0.04 3.93 3.98 1x51A20 HIS 97 H -0.64 0.05 -0.03 -0.55 8.41 7.24 1x51A20 HIS 97 HA 0.03 0.29 0.85 -0.75 4.63 5.04 1x51A20 HIS 97 HB2 0.01 0.00 0.19 -0.04 3.26 3.43 1x51A20 HIS 97 HB3 0.02 0.04 0.02 -0.04 3.20 3.23 1x51A20 HIS 97 HD2 -0.00 -0.01 -0.14 -0.04 6.97 6.77 1x51A20 HIS 97 HE1 0.01 0.02 0.00 -0.04 7.75 7.73 1x51A20 ILE 98 H 0.03 0.20 -0.57 -0.55 8.25 7.35 1x51A20 ILE 98 HA 0.07 0.17 0.78 -0.75 4.18 4.44 1x51A20 ILE 98 HB -0.02 -0.11 -0.11 -0.04 1.89 1.61 1x51A20 ILE 98 HG12 0.06 -0.03 -0.25 -0.04 1.49 1.23 1x51A20 ILE 98 HG13 0.12 -0.08 -0.90 -0.04 1.21 0.31 1x51A20 ILE 98 HG23 0.01 -0.01 -0.28 -0.04 0.93 0.62 1x51A20 ILE 98 HD13 -0.10 -0.00 -0.12 -0.04 0.88 0.62 1x51A20 LYS 99 H 0.06 0.46 0.21 -0.55 8.42 8.60 1x51A20 LYS 99 HA 0.11 0.04 1.08 -0.75 4.32 4.80 1x51A20 LYS 99 HB2 0.02 -0.03 -0.04 -0.04 1.87 1.78 1x51A20 LYS 99 HB3 0.01 0.05 0.15 -0.04 1.79 1.95 1x51A20 LYS 99 HG2 0.02 0.04 -0.07 -0.04 1.46 1.41 1x51A20 LYS 99 HG3 0.00 -0.00 -0.02 -0.04 1.46 1.40 1x51A20 LYS 99 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.55 1x51A20 LYS 99 HD3 -0.02 -0.00 -0.05 -0.04 1.68 1.57 1x51A20 LYS 99 HE2 -0.00 0.04 -0.23 -0.04 2.99 2.76 1x51A20 LYS 99 HE3 -0.04 -0.03 -0.10 -0.04 2.99 2.78 1x51A20 LEU 100 H 0.22 0.43 0.26 -0.55 8.37 8.73 1x51A20 LEU 100 HA 0.09 0.40 1.06 -0.75 4.35 5.14 1x51A20 LEU 100 HB2 0.58 0.08 0.19 -0.04 1.64 2.45 1x51A20 LEU 100 HB3 0.47 -0.07 -0.01 -0.04 1.64 1.99 1x51A20 LEU 100 HG 0.46 -0.07 -0.04 -0.04 1.64 1.94 1x51A20 LEU 100 HD13 0.02 0.03 -0.02 -0.04 0.93 0.92 1x51A20 LEU 100 HD23 0.13 -0.01 -0.33 -0.04 0.89 0.64 1x51A20 THR 101 H -0.06 0.45 0.31 -0.55 8.28 8.43 1x51A20 THR 101 HA 0.12 0.11 1.07 -0.75 4.39 4.94 1x51A20 THR 101 HB -0.09 -0.03 0.20 -0.04 4.32 4.36 1x51A20 THR 101 HG23 0.08 -0.00 -0.13 -0.04 1.22 1.12 1x51A20 TYR 102 H 0.30 0.68 0.39 -0.55 8.29 9.10 1x51A20 TYR 102 HA 0.15 0.42 1.09 -0.75 4.56 5.47 1x51A20 TYR 102 HB2 0.12 0.07 0.14 -0.04 3.06 3.34 1x51A20 TYR 102 HB3 0.13 0.00 -0.07 -0.04 2.98 3.00 1x51A20 TYR 102 HD2 0.13 -0.00 -0.13 -0.04 7.15 7.10 1x51A20 TYR 102 HE2 0.14 0.03 -0.11 -0.04 6.85 6.87 1x51A20 GLN 103 H 0.25 0.32 0.46 -0.55 8.47 8.96 1x51A20 GLN 103 HA 0.18 0.06 0.94 -0.75 4.36 4.79 1x51A20 GLN 103 HB2 0.37 -0.09 0.20 -0.04 2.15 2.59 1x51A20 GLN 103 HB3 0.20 0.09 -0.02 -0.04 2.02 2.25 1x51A20 GLN 103 HG2 0.26 0.02 -0.17 -0.04 2.40 2.48 1x51A20 GLN 103 HG3 0.29 -0.03 -0.06 -0.04 2.39 2.55 1x51A20 GLN 103 HE21 0.18 -0.00 -0.31 -0.04 6.97 6.79 1x51A20 GLN 103 HE22 0.15 -0.02 -0.08 -0.04 7.69 7.69 1x51A20 VAL 104 H 0.06 0.15 0.19 -0.55 8.24 8.08 1x51A20 VAL 104 HA 0.06 0.08 0.53 -0.75 4.13 4.04 1x51A20 VAL 104 HB -0.14 0.26 -0.10 -0.04 2.12 2.09 1x51A20 VAL 104 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.84 1x51A20 VAL 104 HG23 0.04 -0.05 -0.16 -0.04 0.95 0.74 1x51A20 TYR 105 H 0.09 0.33 0.30 -0.55 8.29 8.45 1x51A20 TYR 105 HA 0.03 0.11 0.94 -0.75 4.56 4.89 1x51A20 TYR 105 HB2 0.02 0.17 -0.01 -0.04 3.06 3.21 1x51A20 TYR 105 HB3 0.01 -0.01 -0.08 -0.04 2.98 2.85 1x51A20 TYR 105 HD2 0.09 0.10 -0.29 -0.04 7.15 7.00 1x51A20 TYR 105 HE2 0.07 -0.06 -0.10 -0.04 6.85 6.73 1x51A20 GLY 106 H 0.08 0.38 0.23 -0.55 8.43 8.57 1x51A20 GLY 106 HA2 -0.52 -0.00 0.69 -0.51 4.01 3.66 1x51A20 GLY 106 HA3 0.26 0.11 0.37 -0.51 4.01 4.24 1x51A20 LEU 107 H -0.30 0.32 0.23 -0.55 8.37 8.08 1x51A20 LEU 107 HA 0.08 0.03 0.47 -0.75 4.35 4.17 1x51A20 LEU 107 HB2 0.02 0.09 -0.37 -0.04 1.64 1.35 1x51A20 LEU 107 HB3 -0.03 0.01 -0.04 -0.04 1.64 1.54 1x51A20 LEU 107 HG 0.04 0.01 -0.12 -0.04 1.64 1.53 1x51A20 LEU 107 HD13 0.07 -0.00 -0.31 -0.04 0.93 0.65 1x51A20 LEU 107 HD23 0.12 0.02 -0.13 -0.04 0.89 0.86 1x51A20 ALA 108 H 0.13 0.21 0.14 -0.55 8.40 8.33 1x51A20 ALA 108 HA 0.11 0.31 1.02 -0.75 4.34 5.03 1x51A20 ALA 108 HB3 0.14 0.00 -0.08 -0.04 1.41 1.42 1x51A20 LEU 109 H 0.13 0.50 0.28 -0.55 8.37 8.73 1x51A20 LEU 109 HA 0.13 0.04 0.78 -0.75 4.35 4.55 1x51A20 LEU 109 HB2 0.07 0.03 0.23 -0.04 1.64 1.93 1x51A20 LEU 109 HB3 0.05 -0.09 -0.01 -0.04 1.64 1.54 1x51A20 LEU 109 HG 0.11 0.00 -0.05 -0.04 1.64 1.66 1x51A20 LEU 109 HD13 0.06 0.06 -0.07 -0.04 0.93 0.93 1x51A20 LEU 109 HD23 0.03 0.01 -0.05 -0.04 0.89 0.85 1x51A20 GLU 110 H 0.24 0.20 0.16 -0.55 8.60 8.65 1x51A20 GLU 110 HA 0.07 0.12 0.46 -0.75 4.29 4.19 1x51A20 GLU 110 HB2 0.07 0.05 0.07 -0.04 2.09 2.23 1x51A20 GLU 110 HB3 0.21 -0.08 0.13 -0.04 1.99 2.20 1x51A20 GLU 110 HG2 0.05 0.04 -0.24 -0.04 2.34 2.15 1x51A20 GLU 110 HG3 0.03 0.01 0.01 -0.04 2.34 2.35 1x51A20 GLY 111 H 0.10 -0.01 -0.03 -0.55 8.43 7.95 1x51A20 GLY 111 HA2 0.03 0.23 0.53 -0.51 4.01 4.29 1x51A20 GLY 111 HA3 0.04 0.00 0.33 -0.51 4.01 3.87 1x51A20 GLN 112 H 0.03 0.06 -0.09 -0.55 8.47 7.92 1x51A20 GLN 112 HA -0.01 0.19 0.81 -0.75 4.36 4.60 1x51A20 GLN 112 HB2 -0.01 0.02 0.03 -0.04 2.15 2.15 1x51A20 GLN 112 HB3 -0.03 -0.01 0.14 -0.04 2.02 2.08 1x51A20 GLN 112 HG2 -0.09 0.03 0.00 -0.04 2.40 2.31 1x51A20 GLN 112 HG3 -0.05 -0.13 -0.17 -0.04 2.39 2.00 1x51A20 GLN 112 HE21 0.01 -0.27 0.11 -0.04 6.97 6.78 1x51A20 GLN 112 HE22 -0.19 0.13 0.08 -0.04 7.69 7.66 1x51A20 THR 113 H -0.01 0.05 0.11 -0.55 8.28 7.88 1x51A20 THR 113 HA -0.01 0.10 0.49 -0.75 4.39 4.22 1x51A20 THR 113 HB -0.01 0.12 0.05 -0.04 4.32 4.43 1x51A20 THR 113 HG23 -0.01 -0.02 0.04 -0.04 1.22 1.19 1x51A20 PRO 114 HA -0.05 0.06 0.39 -0.51 4.44 4.33 1x51A20 PRO 114 HB2 -0.08 -0.06 -0.01 -0.04 2.28 2.08 1x51A20 PRO 114 HB3 -0.07 0.06 0.10 -0.04 2.02 2.07 1x51A20 PRO 114 HG2 -0.04 0.05 -0.03 -0.04 2.03 1.97 1x51A20 PRO 114 HG3 -0.04 0.03 0.05 -0.04 2.03 2.03 1x51A20 PRO 114 HD2 -0.02 0.05 0.20 -0.04 3.68 3.87 1x51A20 PRO 114 HD3 -0.02 0.21 0.21 -0.04 3.65 4.01 1x51A20 VAL 115 H -0.13 0.01 0.15 -0.55 8.24 7.72 1x51A20 VAL 115 HA -0.00 0.25 0.74 -0.75 4.13 4.36 1x51A20 VAL 115 HB 0.06 0.01 -0.05 -0.04 2.12 2.11 1x51A20 VAL 115 HG13 -0.24 -0.05 0.08 -0.04 0.97 0.72 1x51A20 VAL 115 HG23 0.11 -0.01 -0.03 -0.04 0.95 0.97 1x51A20 THR 116 H -0.19 -0.04 0.10 -0.55 8.28 7.60 1x51A20 THR 116 HA -0.15 -0.03 0.30 -0.75 4.39 3.76 1x51A20 THR 116 HB -0.06 -0.03 0.15 -0.04 4.32 4.35 1x51A20 THR 116 HG23 -0.08 -0.04 -0.08 -0.04 1.22 0.97 1x51A20 THR 117 H -0.07 0.07 -0.37 -0.55 8.28 7.37 1x51A20 THR 117 HA 0.03 0.00 0.50 -0.75 4.39 4.17 1x51A20 THR 117 HB 0.02 0.14 -0.15 -0.04 4.32 4.29 1x51A20 THR 117 HG23 0.07 0.05 -0.09 -0.04 1.22 1.21 1x51A20 VAL 118 H 0.11 0.16 0.12 -0.55 8.24 8.07 1x51A20 VAL 118 HA 0.26 0.31 0.50 -0.75 4.13 4.45 1x51A20 VAL 118 HB 0.43 0.10 -0.12 -0.04 2.12 2.49 1x51A20 VAL 118 HG13 0.23 -0.02 -0.10 -0.04 0.97 1.03 1x51A20 VAL 118 HG23 0.36 0.02 -0.15 -0.04 0.95 1.14 1x51A20 PRO 119 HA 0.11 0.09 0.50 -0.51 4.44 4.64 1x51A20 PRO 119 HB2 0.16 -0.13 0.11 -0.04 2.28 2.37 1x51A20 PRO 119 HB3 0.07 0.09 0.17 -0.04 2.02 2.31 1x51A20 PRO 119 HG2 0.51 -0.12 0.00 -0.04 2.03 2.38 1x51A20 PRO 119 HG3 0.17 0.21 0.14 -0.04 2.03 2.50 1x51A20 PRO 119 HD2 0.37 0.05 0.22 -0.04 3.68 4.28 1x51A20 PRO 119 HD3 0.21 0.42 0.26 -0.04 3.65 4.50 1x51A20 PRO 120 HA 0.14 0.14 0.45 -0.51 4.44 4.66 1x51A20 PRO 120 HB2 0.08 0.01 0.11 -0.04 2.28 2.45 1x51A20 PRO 120 HB3 0.08 0.02 0.16 -0.04 2.02 2.24 1x51A20 PRO 120 HG2 0.08 0.04 0.02 -0.04 2.03 2.12 1x51A20 PRO 120 HG3 0.06 0.03 0.09 -0.04 2.03 2.16 1x51A20 PRO 120 HD2 0.08 0.11 0.24 -0.04 3.68 4.08 1x51A20 PRO 120 HD3 0.08 0.15 0.23 -0.04 3.65 4.07 1x51A20 GLY 121 H 0.24 0.04 -0.79 -0.55 8.43 7.38 1x51A20 GLY 121 HA2 0.12 0.18 0.85 -0.51 4.01 4.65 1x51A20 GLY 121 HA3 0.30 0.00 0.27 -0.51 4.01 4.07 1x51A20 ALA 122 H 0.28 0.45 -0.14 -0.55 8.40 8.44 1x51A20 ALA 122 HA 0.11 0.19 0.97 -0.75 4.34 4.85 1x51A20 ALA 122 HB3 0.19 -0.01 -0.03 -0.04 1.41 1.52 1x51A20 ARG 123 H 0.08 0.83 0.38 -0.55 8.46 9.20 1x51A20 ARG 123 HA 0.16 0.18 0.85 -0.75 4.34 4.77 1x51A20 ARG 123 HB2 -0.17 -0.02 -0.01 -0.04 1.90 1.66 1x51A20 ARG 123 HB3 -0.03 0.03 -0.22 -0.04 1.80 1.54 1x51A20 ARG 123 HG2 -0.16 0.03 -0.11 -0.04 1.67 1.39 1x51A20 ARG 123 HG3 -0.21 -0.06 -0.32 -0.04 1.67 1.03 1x51A20 ARG 123 HD2 -0.54 -0.03 -0.22 -0.04 3.22 2.39 1x51A20 ARG 123 HD3 -1.37 0.02 -0.13 -0.04 3.22 1.70 1x51A20 TRP 124 H 0.24 0.18 0.11 -0.55 7.97 7.96 1x51A20 TRP 124 HA -0.00 0.28 1.08 -0.75 4.62 5.22 1x51A20 TRP 124 HB2 0.00 -0.04 0.13 -0.04 3.23 3.28 1x51A20 TRP 124 HB3 -0.00 -0.02 -0.03 -0.04 3.23 3.14 1x51A20 TRP 124 HD1 0.05 0.00 -0.20 -0.04 7.22 7.03 1x51A20 TRP 124 HE1 0.07 0.14 -0.07 -0.04 10.20 10.31 1x51A20 TRP 124 HE3 0.00 -0.03 -0.25 -0.04 7.59 7.27 1x51A20 TRP 124 HZ2 0.05 0.01 -0.06 -0.04 7.44 7.39 1x51A20 TRP 124 HZ3 0.01 0.07 -0.05 -0.04 7.13 7.11 1x51A20 TRP 124 HH2 0.02 -0.03 -0.20 -0.04 7.19 6.93 1x51A20 LEU 125 H -0.01 0.47 0.18 -0.55 8.37 8.47 1x51A20 LEU 125 HA 0.04 0.17 0.87 -0.75 4.35 4.68 1x51A20 LEU 125 HB2 -0.04 -0.12 0.04 -0.04 1.64 1.48 1x51A20 LEU 125 HB3 -0.10 0.06 -0.14 -0.04 1.64 1.42 1x51A20 LEU 125 HG -0.10 0.04 -0.21 -0.04 1.64 1.33 1x51A20 LEU 125 HD13 0.03 -0.01 -0.33 -0.04 0.93 0.58 1x51A20 LEU 125 HD23 -0.20 0.01 -0.23 -0.04 0.89 0.43 1x51A20 THR 126 H 0.02 0.11 0.18 -0.55 8.28 8.04 1x51A20 THR 126 HA 0.05 0.19 0.77 -0.75 4.39 4.65 1x51A20 THR 126 HB 0.04 0.04 0.23 -0.04 4.32 4.59 1x51A20 THR 126 HG23 0.04 0.06 0.10 -0.04 1.22 1.37 1x51A20 GLN 127 H 0.02 0.26 0.15 -0.55 8.47 8.35 1x51A20 GLN 127 HA -0.32 0.13 0.34 -0.75 4.36 3.76 1x51A20 GLN 127 HB2 0.07 -0.01 0.06 -0.04 2.15 2.22 1x51A20 GLN 127 HB3 -0.23 0.07 0.02 -0.04 2.02 1.84 1x51A20 GLN 127 HG2 0.12 0.07 -0.03 -0.04 2.40 2.51 1x51A20 GLN 127 HG3 0.04 -0.09 0.02 -0.04 2.39 2.32 1x51A20 GLN 127 HE21 0.09 -0.05 -0.01 -0.04 6.97 6.96 1x51A20 GLN 127 HE22 0.11 0.06 -0.04 -0.04 7.69 7.78 1x51A20 GLU 128 H 0.04 0.04 -0.23 -0.55 8.60 7.90 1x51A20 GLU 128 HA 0.22 0.14 0.44 -0.75 4.29 4.34 1x51A20 GLU 128 HB2 0.05 -0.08 0.08 -0.04 2.09 2.10 1x51A20 GLU 128 HB3 0.06 0.07 -0.04 -0.04 1.99 2.04 1x51A20 GLU 128 HG2 0.07 0.06 0.01 -0.04 2.34 2.43 1x51A20 GLU 128 HG3 0.13 0.05 -0.00 -0.04 2.34 2.48 1x51A20 GLU 129 H 0.02 -0.01 -0.17 -0.55 8.60 7.89 1x51A20 GLU 129 HA -0.02 0.06 0.32 -0.75 4.29 3.90 1x51A20 GLU 129 HB2 -0.01 -0.06 0.14 -0.04 2.09 2.12 1x51A20 GLU 129 HB3 -0.06 0.08 -0.05 -0.04 1.99 1.91 1x51A20 GLU 129 HG2 -0.03 0.06 0.05 -0.04 2.34 2.37 1x51A20 GLU 129 HG3 -0.01 -0.06 0.07 -0.04 2.34 2.30 1x51A20 PHE 130 H 0.05 0.35 -0.53 -0.55 8.34 7.66 1x51A20 PHE 130 HA -0.17 0.03 0.29 -0.75 4.62 4.02 1x51A20 PHE 130 HB2 -0.17 -0.03 -0.09 -0.04 3.15 2.82 1x51A20 PHE 130 HB3 -0.33 0.12 0.07 -0.04 3.06 2.88 1x51A20 PHE 130 HD2 -0.51 -0.01 -0.14 -0.04 7.28 6.58 1x51A20 PHE 130 HE2 -0.72 -0.03 -0.05 -0.04 7.38 6.54 1x51A20 PHE 130 HZ -0.24 0.04 -0.39 -0.04 7.32 6.69 1x51A20 HIS 131 H 0.03 0.33 -0.09 -0.55 8.41 8.14 1x51A20 HIS 131 HA -0.13 -0.00 0.33 -0.75 4.63 4.07 1x51A20 HIS 131 HB2 0.01 0.16 0.20 -0.04 3.26 3.60 1x51A20 HIS 131 HB3 -0.00 -0.03 -0.02 -0.04 3.20 3.11 1x51A20 HIS 131 HD2 0.08 -0.09 -0.02 -0.04 6.97 6.89 1x51A20 HIS 131 HE1 0.38 -0.03 0.05 -0.04 7.75 8.09 1x51A20 THR 132 H -0.01 0.21 -0.42 -0.55 8.28 7.52 1x51A20 THR 132 HA -0.05 0.01 0.48 -0.75 4.39 4.07 1x51A20 THR 132 HB -0.05 -0.07 -0.00 -0.04 4.32 4.17 1x51A20 THR 132 HG23 -0.00 -0.01 -0.02 -0.04 1.22 1.14 1x51A20 ALA 133 H -0.18 0.32 -0.09 -0.55 8.40 7.89 1x51A20 ALA 133 HA -0.13 -0.14 0.34 -0.75 4.34 3.66 1x51A20 ALA 133 HB3 -0.25 -0.01 0.03 -0.04 1.41 1.13 1x51A20 ALA 134 H -0.02 0.01 0.15 -0.55 8.40 7.99 1x51A20 ALA 134 HA -0.08 0.10 0.48 -0.75 4.34 4.08 1x51A20 ALA 134 HB3 0.02 -0.03 0.14 -0.04 1.41 1.50 1x51A20 VAL 135 H -0.17 0.34 0.29 -0.55 8.24 8.15 1x51A20 VAL 135 HA -0.14 0.11 0.75 -0.75 4.13 4.10 1x51A20 VAL 135 HB -0.38 0.00 -0.12 -0.04 2.12 1.58 1x51A20 VAL 135 HG13 -0.19 -0.02 0.04 -0.04 0.97 0.75 1x51A20 VAL 135 HG23 -0.66 0.05 -0.55 -0.04 0.95 -0.25 1x51A20 SER 136 H -0.11 0.13 0.06 -0.55 8.46 8.00 1x51A20 SER 136 HA -0.06 0.12 0.39 -0.75 4.49 4.19 1x51A20 SER 136 HB2 -0.04 0.17 0.08 -0.04 3.95 4.12 1x51A20 SER 136 HB3 -0.09 -0.13 0.03 -0.04 3.93 3.69 1x51A20 THR 137 H -0.11 0.15 0.13 -0.55 8.28 7.91 1x51A20 THR 137 HA -0.11 0.18 0.37 -0.75 4.39 4.08 1x51A20 THR 137 HB -0.61 -0.09 0.13 -0.04 4.32 3.70 1x51A20 THR 137 HG23 -0.26 0.02 -0.14 -0.04 1.22 0.80 1x51A20 ALA 138 H -0.25 0.10 -0.11 -0.55 8.40 7.59 1x51A20 ALA 138 HA -0.10 0.09 0.26 -0.75 4.34 3.84 1x51A20 ALA 138 HB3 -0.32 0.04 -0.01 -0.04 1.41 1.07 1x51A20 MET 139 H -0.23 0.06 -0.24 -0.55 8.47 7.52 1x51A20 MET 139 HA 0.03 0.05 0.26 -0.75 4.52 4.11 1x51A20 MET 139 HB2 -0.08 0.13 -0.04 -0.04 2.15 2.12 1x51A20 MET 139 HB3 -0.10 -0.01 0.06 -0.04 2.03 1.93 1x51A20 MET 139 HG2 -0.19 -0.13 0.02 -0.04 2.63 2.29 1x51A20 MET 139 HG3 -0.11 0.07 0.04 -0.04 2.56 2.52 1x51A20 MET 139 HE3 0.14 -0.01 -0.00 -0.04 2.10 2.18 1x51A20 LYS 140 H 0.01 0.38 -0.66 -0.55 8.42 7.59 1x51A20 LYS 140 HA 0.42 0.05 0.46 -0.75 4.32 4.49 1x51A20 LYS 140 HB2 0.01 0.11 0.17 -0.04 1.87 2.13 1x51A20 LYS 140 HB3 0.11 -0.08 -0.01 -0.04 1.79 1.78 1x51A20 LYS 140 HG2 -0.22 -0.00 -0.04 -0.04 1.46 1.16 1x51A20 LYS 140 HG3 -0.13 0.12 -0.23 -0.04 1.46 1.18 1x51A20 LYS 140 HD2 -0.07 -0.11 -0.09 -0.04 1.69 1.39 1x51A20 LYS 140 HD3 -0.02 -0.08 0.01 -0.04 1.68 1.55 1x51A20 LYS 140 HE2 -0.21 0.34 0.08 -0.04 2.99 3.16 1x51A20 LYS 140 HE3 -0.20 -0.04 0.12 -0.04 2.99 2.83 1x51A20 LYS 141 H 0.06 0.71 0.11 -0.55 8.42 8.75 1x51A20 LYS 141 HA 0.14 0.03 0.56 -0.75 4.32 4.30 1x51A20 LYS 141 HB2 0.06 -0.04 0.10 -0.04 1.87 1.95 1x51A20 LYS 141 HB3 0.03 0.02 0.07 -0.04 1.79 1.87 1x51A20 LYS 141 HG2 0.02 0.20 0.07 -0.04 1.46 1.70 1x51A20 LYS 141 HG3 0.06 -0.03 -0.27 -0.04 1.46 1.18 1x51A20 LYS 141 HD2 -0.00 -0.03 -0.19 -0.04 1.69 1.43 1x51A20 LYS 141 HD3 0.05 -0.11 -0.18 -0.04 1.68 1.41 1x51A20 LYS 141 HE2 0.05 0.03 -0.02 -0.04 2.99 3.01 1x51A20 LYS 141 HE3 0.08 -0.01 -0.05 -0.04 2.99 2.96 1x51A20 VAL 142 H 0.15 0.42 -0.50 -0.55 8.24 7.77 1x51A20 VAL 142 HA 0.09 0.06 0.39 -0.75 4.13 3.92 1x51A20 VAL 142 HB 0.19 0.12 -0.02 -0.04 2.12 2.37 1x51A20 VAL 142 HG13 0.12 -0.01 -0.20 -0.04 0.97 0.84 1x51A20 VAL 142 HG23 0.05 -0.07 -0.34 -0.04 0.95 0.55 1x51A20 PHE 143 H 0.33 0.33 -0.39 -0.55 8.34 8.06 1x51A20 PHE 143 HA -0.02 0.09 0.52 -0.75 4.62 4.44 1x51A20 PHE 143 HB2 -0.09 0.07 0.08 -0.04 3.15 3.17 1x51A20 PHE 143 HB3 0.11 0.14 0.19 -0.04 3.06 3.47 1x51A20 PHE 143 HD2 -0.06 0.02 -0.02 -0.04 7.28 7.19 1x51A20 PHE 143 HE2 0.11 -0.00 -0.07 -0.04 7.38 7.37 1x51A20 PHE 143 HZ 0.02 -0.03 -0.06 -0.04 7.32 7.20 1x51A20 ARG 144 H 0.31 0.32 0.02 -0.55 8.46 8.55 1x51A20 ARG 144 HA -0.21 0.00 0.29 -0.75 4.34 3.67 1x51A20 ARG 144 HB2 0.03 0.00 0.05 -0.04 1.90 1.94 1x51A20 ARG 144 HB3 0.20 0.02 0.12 -0.04 1.80 2.11 1x51A20 ARG 144 HG2 0.10 0.02 -0.08 -0.04 1.67 1.67 1x51A20 ARG 144 HG3 0.03 0.02 -0.15 -0.04 1.67 1.53 1x51A20 ARG 144 HD2 0.17 0.07 0.07 -0.04 3.22 3.49 1x51A20 ARG 144 HD3 0.08 -0.01 0.06 -0.04 3.22 3.31 1x51A20 VAL 145 H -0.02 0.06 -1.22 -0.55 8.24 6.51 1x51A20 VAL 145 HA -0.08 0.02 0.48 -0.75 4.13 3.79 1x51A20 VAL 145 HB -0.01 0.14 -0.02 -0.04 2.12 2.19 1x51A20 VAL 145 HG13 -0.07 -0.02 -0.05 -0.04 0.97 0.80 1x51A20 VAL 145 HG23 0.01 0.02 0.00 -0.04 0.95 0.94 1x51A20 TYR 146 H -0.04 0.38 0.03 -0.55 8.29 8.11 1x51A20 TYR 146 HA -0.17 0.06 0.39 -0.75 4.56 4.10 1x51A20 TYR 146 HB2 -0.15 -0.05 0.06 -0.04 3.06 2.88 1x51A20 TYR 146 HB3 -0.27 0.07 0.25 -0.04 2.98 2.99 1x51A20 TYR 146 HD2 -0.20 -0.01 -0.01 -0.04 7.15 6.89 1x51A20 TYR 146 HE2 -0.02 -0.03 -0.10 -0.04 6.85 6.66 1x51A20 GLN 147 H -0.62 0.31 -0.16 -0.55 8.47 7.45 1x51A20 GLN 147 HA -0.87 0.07 0.33 -0.75 4.36 3.14 1x51A20 GLN 147 HB2 -0.53 -0.00 -0.02 -0.04 2.15 1.55 1x51A20 GLN 147 HB3 -0.36 0.06 -0.02 -0.04 2.02 1.66 1x51A20 GLN 147 HG2 -1.08 -0.02 -0.06 -0.04 2.40 1.19 1x51A20 GLN 147 HG3 -0.67 -0.07 -0.07 -0.04 2.39 1.54 1x51A20 GLN 147 HE21 0.50 -0.06 -0.08 -0.04 6.97 7.28 1x51A20 GLN 147 HE22 0.19 -0.02 -0.10 -0.04 7.69 7.71 1x51A20 GLY 148 H -0.28 0.27 -0.43 -0.55 8.43 7.44 1x51A20 GLY 148 HA2 -0.14 -0.07 0.32 -0.51 4.01 3.61 1x51A20 GLY 148 HA3 -0.14 0.06 0.30 -0.51 4.01 3.72 1x51A20 GLN 149 H -0.19 0.37 -0.41 -0.55 8.47 7.69 1x51A20 GLN 149 HA -0.10 0.07 0.72 -0.75 4.36 4.29 1x51A20 GLN 149 HB2 -0.11 0.08 0.15 -0.04 2.15 2.23 1x51A20 GLN 149 HB3 -0.08 -0.06 0.20 -0.04 2.02 2.04 1x51A20 GLN 149 HG2 -0.10 0.03 -0.07 -0.04 2.40 2.21 1x51A20 GLN 149 HG3 -0.09 -0.08 0.02 -0.04 2.39 2.20 1x51A20 GLN 149 HE21 -0.05 0.01 0.04 -0.04 6.97 6.93 1x51A20 GLN 149 HE22 -0.04 -0.04 0.01 -0.04 7.69 7.57 1x51A20 SER 150 H -0.19 0.61 -0.52 -0.55 8.46 7.82 1x51A20 SER 150 HA -0.12 -0.07 0.46 -0.75 4.49 4.00 1x51A20 SER 150 HB2 -0.19 0.20 -0.05 -0.04 3.95 3.87 1x51A20 SER 150 HB3 -0.49 -0.03 -0.03 -0.04 3.93 3.34 1x51A20 GLY 151 H -0.09 0.22 0.15 -0.55 8.43 8.17 1x51A20 GLY 151 HA2 -0.08 0.05 0.52 -0.51 4.01 3.99 1x51A20 GLY 151 HA3 -0.08 0.05 0.30 -0.51 4.01 3.77 1x51A20 PRO 152 HA -0.02 0.09 0.39 -0.51 4.44 4.39 1x51A20 PRO 152 HB2 -0.01 0.03 0.05 -0.04 2.28 2.31 1x51A20 PRO 152 HB3 -0.00 0.04 0.09 -0.04 2.02 2.10 1x51A20 PRO 152 HG2 -0.01 0.03 -0.11 -0.04 2.03 1.89 1x51A20 PRO 152 HG3 -0.00 0.03 0.01 -0.04 2.03 2.03 1x51A20 PRO 152 HD2 -0.03 0.12 0.16 -0.04 3.68 3.88 1x51A20 PRO 152 HD3 -0.02 0.13 0.11 -0.04 3.65 3.82 1x51A20 SER 153 H -0.01 0.11 0.11 -0.55 8.46 8.13 1x51A20 SER 153 HA -0.01 0.12 0.63 -0.75 4.49 4.47 1x51A20 SER 153 HB2 -0.01 -0.02 0.14 -0.04 3.95 4.03 1x51A20 SER 153 HB3 -0.01 -0.01 0.17 -0.04 3.93 4.04 1x51A20 SER 154 H -0.01 0.25 0.20 -0.55 8.46 8.35 1x51A20 SER 154 HA -0.01 0.18 0.82 -0.75 4.49 4.73 1x51A20 SER 154 HB2 -0.01 -0.06 0.06 -0.04 3.95 3.89 1x51A20 SER 154 HB3 -0.01 0.06 -0.10 -0.04 3.93 3.84 1x51A20 GLY 155 H -0.01 0.14 0.04 -0.55 8.43 8.06 1x51A20 GLY 155 HA2 -0.01 0.03 0.19 -0.51 4.01 3.72 1x51A20 GLY 155 HA3 -0.01 0.10 0.19 -0.51 4.01 3.79