============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 9 0.900 6.929 11.288 -21.033 -99.200 -91.000 PHE 33 1.000 -13.888 0.182 0.321 -99.200 -91.000 TRP 38 1.040 0.619 6.869 2.411 -99.200 -91.000 TRP6 38 1.020 -1.010 5.997 0.943 -99.200 -91.000 HIS 46 0.900 4.762 20.273 6.262 -99.200 -91.000 TYR 52 0.840 2.231 10.314 -0.558 -99.200 -91.000 PHE 55 1.000 2.647 1.422 -8.509 -99.200 -91.000 TYR 56 0.840 -5.468 -1.743 -7.685 -99.200 -91.000 HIS 71 0.900 -8.486 15.742 -3.786 -99.200 -91.000 TYR 88 0.840 -7.121 -8.296 -4.854 -99.200 -91.000 PHE 90 1.000 -4.584 -3.272 -1.802 -99.200 -91.000 HIS 98 0.900 13.615 15.909 -8.182 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5fA8 GLY 1 HA2 0.00 -0.06 0.22 -0.51 4.01 3.66 1x5fA8 GLY 1 HA3 0.00 -0.04 0.14 -0.51 4.01 3.60 1x5fA8 SER 2 H 0.00 0.22 0.17 -0.55 8.46 8.30 1x5fA8 SER 2 HA 0.00 0.10 0.50 -0.75 4.49 4.33 1x5fA8 SER 2 HB2 0.00 0.18 -0.22 -0.04 3.95 3.87 1x5fA8 SER 2 HB3 0.00 -0.05 -0.10 -0.04 3.93 3.75 1x5fA8 SER 3 H 0.00 0.25 0.11 -0.55 8.46 8.27 1x5fA8 SER 3 HA 0.00 0.00 0.49 -0.75 4.49 4.23 1x5fA8 SER 3 HB2 -0.00 -0.02 0.03 -0.04 3.95 3.91 1x5fA8 SER 3 HB3 -0.00 0.19 0.05 -0.04 3.93 4.13 1x5fA8 GLY 4 H -0.00 0.10 0.08 -0.55 8.43 8.06 1x5fA8 GLY 4 HA2 -0.00 -0.01 0.42 -0.51 4.01 3.91 1x5fA8 GLY 4 HA3 -0.00 0.22 0.88 -0.51 4.01 4.60 1x5fA8 SER 5 H -0.00 0.26 0.22 -0.55 8.46 8.40 1x5fA8 SER 5 HA 0.00 0.08 0.46 -0.75 4.49 4.28 1x5fA8 SER 5 HB2 0.00 0.04 0.14 -0.04 3.95 4.09 1x5fA8 SER 5 HB3 0.00 0.17 -0.05 -0.04 3.93 4.01 1x5fA8 SER 6 H 0.00 0.23 0.20 -0.55 8.46 8.35 1x5fA8 SER 6 HA -0.00 0.19 0.75 -0.75 4.49 4.68 1x5fA8 SER 6 HB2 0.00 -0.08 0.14 -0.04 3.95 3.97 1x5fA8 SER 6 HB3 0.00 0.05 -0.14 -0.04 3.93 3.80 1x5fA8 GLY 7 H 0.00 0.10 0.06 -0.55 8.43 8.05 1x5fA8 GLY 7 HA2 0.01 -0.04 0.38 -0.51 4.01 3.86 1x5fA8 GLY 7 HA3 0.01 0.23 0.94 -0.51 4.01 4.68 1x5fA8 GLU 8 H 0.01 0.17 0.08 -0.55 8.60 8.32 1x5fA8 GLU 8 HA -0.03 0.06 0.61 -0.75 4.29 4.17 1x5fA8 GLU 8 HB2 -0.03 0.05 -0.26 -0.04 2.09 1.81 1x5fA8 GLU 8 HB3 -0.04 -0.03 0.06 -0.04 1.99 1.94 1x5fA8 GLU 8 HG2 -0.18 0.20 -0.02 -0.04 2.34 2.30 1x5fA8 GLU 8 HG3 -0.10 -0.00 0.08 -0.04 2.34 2.28 1x5fA8 HIS 9 H -0.07 0.10 0.11 -0.55 8.41 8.01 1x5fA8 HIS 9 HA 0.00 0.11 0.59 -0.75 4.63 4.58 1x5fA8 HIS 9 HB2 0.01 0.02 0.12 -0.04 3.26 3.36 1x5fA8 HIS 9 HB3 0.00 -0.02 0.09 -0.04 3.20 3.22 1x5fA8 HIS 9 HD2 0.01 0.02 -0.32 -0.04 6.97 6.63 1x5fA8 HIS 9 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 1x5fA8 ALA 10 H 0.14 0.19 0.19 -0.55 8.40 8.37 1x5fA8 ALA 10 HA 0.01 0.16 0.73 -0.75 4.34 4.47 1x5fA8 ALA 10 HB3 0.01 0.03 -0.01 -0.04 1.41 1.40 1x5fA8 PRO 11 HA 0.07 0.03 0.48 -0.51 4.44 4.51 1x5fA8 PRO 11 HB2 0.05 0.14 0.03 -0.04 2.28 2.45 1x5fA8 PRO 11 HB3 0.07 0.06 0.15 -0.04 2.02 2.26 1x5fA8 PRO 11 HG2 0.03 0.04 0.00 -0.04 2.03 2.06 1x5fA8 PRO 11 HG3 0.04 0.05 0.07 -0.04 2.03 2.14 1x5fA8 PRO 11 HD2 0.02 0.10 0.22 -0.04 3.68 3.98 1x5fA8 PRO 11 HD3 0.05 0.13 0.15 -0.04 3.65 3.94 1x5fA8 ALA 12 H 0.04 0.04 0.23 -0.55 8.40 8.17 1x5fA8 ALA 12 HA 0.03 0.23 0.91 -0.75 4.34 4.75 1x5fA8 ALA 12 HB3 0.02 -0.00 0.07 -0.04 1.41 1.47 1x5fA8 THR 13 H 0.05 -0.01 0.20 -0.55 8.28 7.97 1x5fA8 THR 13 HA 0.04 0.16 0.75 -0.75 4.39 4.59 1x5fA8 THR 13 HB 0.06 -0.01 0.06 -0.04 4.32 4.38 1x5fA8 THR 13 HG23 0.15 -0.01 -0.03 -0.04 1.22 1.28 1x5fA8 THR 14 H 0.03 0.18 0.08 -0.55 8.28 8.02 1x5fA8 THR 14 HA -0.03 0.15 0.82 -0.75 4.39 4.58 1x5fA8 THR 14 HB -0.03 0.02 -0.02 -0.04 4.32 4.26 1x5fA8 THR 14 HG23 0.00 0.05 -0.23 -0.04 1.22 1.00 1x5fA8 GLY 15 H -0.27 0.19 0.02 -0.55 8.43 7.83 1x5fA8 GLY 15 HA2 -0.11 0.17 0.76 -0.51 4.01 4.33 1x5fA8 GLY 15 HA3 -0.24 0.01 0.31 -0.51 4.01 3.58 1x5fA8 PRO 16 HA -0.08 0.08 0.43 -0.51 4.44 4.36 1x5fA8 PRO 16 HB2 -0.02 0.07 -0.05 -0.04 2.28 2.25 1x5fA8 PRO 16 HB3 -0.03 0.03 0.09 -0.04 2.02 2.07 1x5fA8 PRO 16 HG2 0.01 0.01 0.00 -0.04 2.03 2.00 1x5fA8 PRO 16 HG3 -0.00 0.05 0.05 -0.04 2.03 2.08 1x5fA8 PRO 16 HD2 -0.10 0.07 0.18 -0.04 3.68 3.78 1x5fA8 PRO 16 HD3 -0.06 0.14 0.17 -0.04 3.65 3.86 1x5fA8 LEU 17 H -0.03 0.15 0.17 -0.55 8.37 8.11 1x5fA8 LEU 17 HA 0.02 0.16 0.88 -0.75 4.35 4.66 1x5fA8 LEU 17 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.63 1x5fA8 LEU 17 HB3 0.01 0.00 0.01 -0.04 1.64 1.63 1x5fA8 LEU 17 HG -0.05 0.04 -0.27 -0.04 1.64 1.32 1x5fA8 LEU 17 HD13 -0.01 0.05 -0.01 -0.04 0.93 0.92 1x5fA8 LEU 17 HD23 0.04 -0.02 -0.37 -0.04 0.89 0.50 1x5fA8 PRO 18 HA 0.04 0.08 0.39 -0.51 4.44 4.44 1x5fA8 PRO 18 HB2 0.05 0.09 -0.01 -0.04 2.28 2.37 1x5fA8 PRO 18 HB3 0.05 0.02 0.04 -0.04 2.02 2.09 1x5fA8 PRO 18 HG2 0.04 0.02 -0.05 -0.04 2.03 2.00 1x5fA8 PRO 18 HG3 0.04 -0.01 -0.05 -0.04 2.03 1.97 1x5fA8 PRO 18 HD2 0.05 0.12 0.14 -0.04 3.68 3.95 1x5fA8 PRO 18 HD3 0.09 0.14 0.13 -0.04 3.65 3.98 1x5fA8 SER 19 H 0.05 0.06 0.17 -0.55 8.46 8.20 1x5fA8 SER 19 HA 0.02 0.16 0.99 -0.75 4.49 4.91 1x5fA8 SER 19 HB2 0.02 0.07 0.03 -0.04 3.95 4.03 1x5fA8 SER 19 HB3 0.04 -0.21 0.14 -0.04 3.93 3.87 1x5fA8 ALA 20 H 0.02 0.07 0.13 -0.55 8.40 8.07 1x5fA8 ALA 20 HA 0.02 -0.03 0.44 -0.75 4.34 4.02 1x5fA8 ALA 20 HB3 -0.02 -0.01 -0.07 -0.04 1.41 1.26 1x5fA8 PRO 21 HA 0.08 0.03 0.37 -0.51 4.44 4.41 1x5fA8 PRO 21 HB2 -0.13 0.11 -0.02 -0.04 2.28 2.20 1x5fA8 PRO 21 HB3 -0.06 0.09 0.07 -0.04 2.02 2.09 1x5fA8 PRO 21 HG2 -0.53 -0.01 -0.06 -0.04 2.03 1.40 1x5fA8 PRO 21 HG3 -0.89 0.04 -0.12 -0.04 2.03 1.03 1x5fA8 PRO 21 HD2 -0.13 0.16 0.12 -0.04 3.68 3.79 1x5fA8 PRO 21 HD3 0.01 0.05 0.04 -0.04 3.65 3.71 1x5fA8 ARG 22 H 0.10 0.26 -0.02 -0.55 8.46 8.25 1x5fA8 ARG 22 HA 0.04 0.20 0.89 -0.75 4.34 4.72 1x5fA8 ARG 22 HB2 0.06 0.04 -0.01 -0.04 1.90 1.95 1x5fA8 ARG 22 HB3 0.04 -0.04 0.15 -0.04 1.80 1.90 1x5fA8 ARG 22 HG2 0.05 0.08 -0.25 -0.04 1.67 1.50 1x5fA8 ARG 22 HG3 0.06 0.13 -0.02 -0.04 1.67 1.81 1x5fA8 ARG 22 HD2 0.04 -0.05 0.01 -0.04 3.22 3.19 1x5fA8 ARG 22 HD3 0.04 0.00 0.01 -0.04 3.22 3.23 1x5fA8 ASP 23 H 0.05 0.16 0.15 -0.55 8.40 8.21 1x5fA8 ASP 23 HA 0.05 0.05 0.31 -0.75 4.63 4.29 1x5fA8 ASP 23 HB2 0.08 -0.00 -0.16 -0.04 2.71 2.59 1x5fA8 ASP 23 HB3 0.05 0.05 0.19 -0.04 2.70 2.96 1x5fA8 VAL 24 H 0.07 -0.02 -0.38 -0.55 8.24 7.36 1x5fA8 VAL 24 HA 0.24 0.15 0.46 -0.75 4.13 4.23 1x5fA8 VAL 24 HB 0.05 -0.05 0.13 -0.04 2.12 2.21 1x5fA8 VAL 24 HG13 0.07 -0.01 -0.12 -0.04 0.97 0.87 1x5fA8 VAL 24 HG23 -0.03 0.01 -0.13 -0.04 0.95 0.76 1x5fA8 VAL 25 H 0.14 0.84 0.54 -0.55 8.24 9.21 1x5fA8 VAL 25 HA 0.05 0.15 0.82 -0.75 4.13 4.39 1x5fA8 VAL 25 HB 0.02 -0.09 0.08 -0.04 2.12 2.09 1x5fA8 VAL 25 HG13 0.04 0.08 -0.34 -0.04 0.97 0.72 1x5fA8 VAL 25 HG23 0.02 0.04 -0.18 -0.04 0.95 0.78 1x5fA8 ALA 26 H -0.00 0.17 0.09 -0.55 8.40 8.12 1x5fA8 ALA 26 HA -0.05 0.20 1.22 -0.75 4.34 4.96 1x5fA8 ALA 26 HB3 -0.09 -0.02 0.03 -0.04 1.41 1.29 1x5fA8 SER 27 H -0.04 0.18 -0.10 -0.55 8.46 7.96 1x5fA8 SER 27 HA -0.03 0.04 0.29 -0.75 4.49 4.04 1x5fA8 SER 27 HB2 -0.05 0.03 -0.04 -0.04 3.95 3.85 1x5fA8 SER 27 HB3 -0.04 -0.03 -0.13 -0.04 3.93 3.69 1x5fA8 LEU 28 H -0.05 0.37 -0.45 -0.55 8.37 7.69 1x5fA8 LEU 28 HA -0.05 0.13 0.44 -0.75 4.35 4.11 1x5fA8 LEU 28 HB2 -0.01 0.21 0.02 -0.04 1.64 1.82 1x5fA8 LEU 28 HB3 0.02 -0.11 -0.19 -0.04 1.64 1.32 1x5fA8 LEU 28 HG -0.11 -0.04 -0.10 -0.04 1.64 1.34 1x5fA8 LEU 28 HD13 0.04 0.01 -0.08 -0.04 0.93 0.86 1x5fA8 LEU 28 HD23 -0.24 -0.05 -0.41 -0.04 0.89 0.14 1x5fA8 VAL 29 H -0.11 0.22 0.06 -0.55 8.24 7.86 1x5fA8 VAL 29 HA -0.22 0.10 1.05 -0.75 4.13 4.31 1x5fA8 VAL 29 HB -0.07 -0.02 0.15 -0.04 2.12 2.14 1x5fA8 VAL 29 HG13 -0.05 0.09 -0.14 -0.04 0.97 0.82 1x5fA8 VAL 29 HG23 -0.06 0.03 -0.13 -0.04 0.95 0.75 1x5fA8 SER 30 H -0.68 0.19 0.15 -0.55 8.46 7.57 1x5fA8 SER 30 HA -0.31 0.12 0.67 -0.75 4.49 4.22 1x5fA8 SER 30 HB2 -1.08 0.04 -0.02 -0.04 3.95 2.85 1x5fA8 SER 30 HB3 -2.44 0.04 -0.17 -0.04 3.93 1.33 1x5fA8 THR 31 H -0.10 0.14 0.20 -0.55 8.28 7.98 1x5fA8 THR 31 HA -0.02 0.02 0.60 -0.75 4.39 4.24 1x5fA8 THR 31 HB 0.02 0.04 0.13 -0.04 4.32 4.46 1x5fA8 THR 31 HG23 -0.01 -0.02 0.05 -0.04 1.22 1.20 1x5fA8 ARG 32 H 0.01 -0.07 -0.10 -0.55 8.46 7.75 1x5fA8 ARG 32 HA 0.07 0.53 0.84 -0.75 4.34 5.02 1x5fA8 ARG 32 HB2 0.16 -0.05 0.02 -0.04 1.90 1.98 1x5fA8 ARG 32 HB3 0.09 -0.01 0.19 -0.04 1.80 2.02 1x5fA8 ARG 32 HG2 0.06 0.14 -0.04 -0.04 1.67 1.78 1x5fA8 ARG 32 HG3 0.06 -0.16 -0.17 -0.04 1.67 1.35 1x5fA8 ARG 32 HD2 0.09 -0.04 0.00 -0.04 3.22 3.23 1x5fA8 ARG 32 HD3 0.06 0.02 0.02 -0.04 3.22 3.27 1x5fA8 PHE 33 H -0.10 0.03 -0.31 -0.55 8.34 7.41 1x5fA8 PHE 33 HA -0.04 0.42 0.53 -0.75 4.62 4.77 1x5fA8 PHE 33 HB2 -0.06 0.05 -0.42 -0.04 3.15 2.68 1x5fA8 PHE 33 HB3 -0.03 -0.06 -0.38 -0.04 3.06 2.55 1x5fA8 PHE 33 HD2 -0.04 -0.05 -0.26 -0.04 7.28 6.89 1x5fA8 PHE 33 HE2 -0.03 0.03 -0.17 -0.04 7.38 7.16 1x5fA8 PHE 33 HZ -0.03 0.05 -0.14 -0.04 7.32 7.16 1x5fA8 ILE 34 H 0.28 0.30 0.11 -0.55 8.25 8.39 1x5fA8 ILE 34 HA -0.36 -0.12 0.79 -0.75 4.18 3.74 1x5fA8 ILE 34 HB -0.33 -0.02 -0.00 -0.04 1.89 1.51 1x5fA8 ILE 34 HG12 -0.09 0.02 -0.04 -0.04 1.49 1.34 1x5fA8 ILE 34 HG13 -0.00 -0.11 -0.91 -0.04 1.21 0.14 1x5fA8 ILE 34 HG23 -0.28 0.04 -0.07 -0.04 0.93 0.58 1x5fA8 ILE 34 HD13 0.27 -0.00 -0.21 -0.04 0.88 0.89 1x5fA8 LYS 35 H -0.09 0.48 0.16 -0.55 8.42 8.42 1x5fA8 LYS 35 HA 0.09 0.13 0.79 -0.75 4.32 4.57 1x5fA8 LYS 35 HB2 0.23 -0.06 -0.01 -0.04 1.87 2.00 1x5fA8 LYS 35 HB3 0.02 -0.12 0.08 -0.04 1.79 1.72 1x5fA8 LYS 35 HG2 0.01 -0.01 -0.14 -0.04 1.46 1.28 1x5fA8 LYS 35 HG3 -0.02 0.16 -0.12 -0.04 1.46 1.44 1x5fA8 LYS 35 HD2 0.06 -0.05 -0.07 -0.04 1.69 1.59 1x5fA8 LYS 35 HD3 0.04 -0.02 -0.10 -0.04 1.68 1.55 1x5fA8 LYS 35 HE2 -0.05 -0.03 -0.14 -0.04 2.99 2.73 1x5fA8 LYS 35 HE3 -0.07 0.04 -0.09 -0.04 2.99 2.83 1x5fA8 LEU 36 H -0.01 0.65 0.46 -0.55 8.37 8.93 1x5fA8 LEU 36 HA -0.01 0.22 1.16 -0.75 4.35 4.97 1x5fA8 LEU 36 HB2 0.14 0.03 0.11 -0.04 1.64 1.88 1x5fA8 LEU 36 HB3 0.43 0.01 -0.03 -0.04 1.64 2.01 1x5fA8 LEU 36 HG 0.03 -0.04 -0.14 -0.04 1.64 1.45 1x5fA8 LEU 36 HD13 -0.04 0.02 -0.15 -0.04 0.93 0.72 1x5fA8 LEU 36 HD23 -0.58 0.02 -0.28 -0.04 0.89 0.01 1x5fA8 THR 37 H 0.11 0.84 0.42 -0.55 8.28 9.09 1x5fA8 THR 37 HA -0.45 0.21 0.89 -0.75 4.39 4.29 1x5fA8 THR 37 HB -0.14 0.08 0.05 -0.04 4.32 4.27 1x5fA8 THR 37 HG23 -0.15 -0.01 -0.11 -0.04 1.22 0.91 1x5fA8 TRP 38 H -0.74 0.60 0.29 -0.55 7.97 7.57 1x5fA8 TRP 38 HA -0.05 0.33 0.71 -0.75 4.62 4.86 1x5fA8 TRP 38 HB2 -0.07 0.17 0.01 -0.04 3.23 3.30 1x5fA8 TRP 38 HB3 -0.06 -0.11 -0.22 -0.04 3.23 2.80 1x5fA8 TRP 38 HD1 -0.30 0.35 -0.23 -0.04 7.22 7.00 1x5fA8 TRP 38 HE1 -1.67 0.05 -0.11 -0.04 10.20 8.43 1x5fA8 TRP 38 HE3 -0.06 -0.03 -0.33 -0.04 7.59 7.14 1x5fA8 TRP 38 HZ2 -0.09 0.05 -0.10 -0.04 7.44 7.27 1x5fA8 TRP 38 HZ3 -0.02 -0.05 -0.20 -0.04 7.13 6.81 1x5fA8 TRP 38 HH2 0.02 -0.01 -0.22 -0.04 7.19 6.93 1x5fA8 ARG 39 H 0.22 0.52 0.14 -0.55 8.46 8.78 1x5fA8 ARG 39 HA 0.00 0.19 0.84 -0.75 4.34 4.62 1x5fA8 ARG 39 HB2 0.05 -0.05 0.14 -0.04 1.90 2.00 1x5fA8 ARG 39 HB3 0.04 -0.01 -0.01 -0.04 1.80 1.79 1x5fA8 ARG 39 HG2 0.10 -0.03 -0.35 -0.04 1.67 1.34 1x5fA8 ARG 39 HG3 0.10 0.16 -0.30 -0.04 1.67 1.58 1x5fA8 ARG 39 HD2 0.04 -0.01 -0.05 -0.04 3.22 3.17 1x5fA8 ARG 39 HD3 0.05 -0.11 -0.08 -0.04 3.22 3.04 1x5fA8 THR 40 H 0.07 0.08 0.13 -0.55 8.28 8.02 1x5fA8 THR 40 HA 0.21 0.13 0.45 -0.75 4.39 4.43 1x5fA8 THR 40 HB 0.14 0.30 0.01 -0.04 4.32 4.74 1x5fA8 THR 40 HG23 0.13 -0.03 -0.31 -0.04 1.22 0.98 1x5fA8 PRO 41 HA 0.10 0.07 0.43 -0.51 4.44 4.53 1x5fA8 PRO 41 HB2 0.10 -0.29 0.08 -0.04 2.28 2.13 1x5fA8 PRO 41 HB3 0.14 0.28 -0.02 -0.04 2.02 2.37 1x5fA8 PRO 41 HG2 0.15 -0.20 0.20 -0.04 2.03 2.14 1x5fA8 PRO 41 HG3 0.24 0.04 0.10 -0.04 2.03 2.37 1x5fA8 PRO 41 HD2 0.26 0.18 0.26 -0.04 3.68 4.34 1x5fA8 PRO 41 HD3 0.37 0.19 0.22 -0.04 3.65 4.39 1x5fA8 ALA 42 H 0.06 0.21 0.13 -0.55 8.40 8.25 1x5fA8 ALA 42 HA 0.05 0.10 0.26 -0.75 4.34 4.00 1x5fA8 ALA 42 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 1x5fA8 SER 43 H 0.06 0.01 -0.34 -0.55 8.46 7.64 1x5fA8 SER 43 HA 0.04 0.11 0.42 -0.75 4.49 4.30 1x5fA8 SER 43 HB2 0.04 0.05 0.09 -0.04 3.95 4.09 1x5fA8 SER 43 HB3 0.06 -0.15 0.14 -0.04 3.93 3.94 1x5fA8 ASP 44 H 0.09 0.11 -0.26 -0.55 8.40 7.79 1x5fA8 ASP 44 HA 0.06 0.23 0.97 -0.75 4.63 5.14 1x5fA8 ASP 44 HB2 0.10 0.04 0.15 -0.04 2.71 2.96 1x5fA8 ASP 44 HB3 0.11 -0.34 0.14 -0.04 2.70 2.56 1x5fA8 PRO 45 HA 0.11 0.17 0.32 -0.51 4.44 4.52 1x5fA8 PRO 45 HB2 0.14 0.01 -0.02 -0.04 2.28 2.37 1x5fA8 PRO 45 HB3 0.07 0.07 0.05 -0.04 2.02 2.17 1x5fA8 PRO 45 HG2 -0.03 -0.04 0.04 -0.04 2.03 1.96 1x5fA8 PRO 45 HG3 0.00 0.07 0.05 -0.04 2.03 2.11 1x5fA8 PRO 45 HD2 0.03 0.01 0.25 -0.04 3.68 3.93 1x5fA8 PRO 45 HD3 0.04 0.35 -0.03 -0.04 3.65 3.96 1x5fA8 HIS 46 H 0.18 -0.03 -0.24 -0.55 8.41 7.78 1x5fA8 HIS 46 HA 0.05 0.28 0.85 -0.75 4.63 5.07 1x5fA8 HIS 46 HB2 0.04 -0.04 0.07 -0.04 3.26 3.28 1x5fA8 HIS 46 HB3 0.04 -0.04 0.01 -0.04 3.20 3.16 1x5fA8 HIS 46 HD2 0.03 0.07 -0.41 -0.04 6.97 6.62 1x5fA8 HIS 46 HE1 0.01 0.00 -0.01 -0.04 7.75 7.71 1x5fA8 GLY 47 H 0.17 -0.08 -0.16 -0.55 8.43 7.82 1x5fA8 GLY 47 HA2 0.12 -0.08 0.32 -0.51 4.01 3.86 1x5fA8 GLY 47 HA3 0.27 0.18 0.33 -0.51 4.01 4.28 1x5fA8 ASP 48 H 0.13 -0.11 -0.68 -0.55 8.40 7.20 1x5fA8 ASP 48 HA 0.08 0.27 0.77 -0.75 4.63 5.01 1x5fA8 ASP 48 HB2 0.07 0.10 0.02 -0.04 2.71 2.86 1x5fA8 ASP 48 HB3 0.08 -0.08 -0.06 -0.04 2.70 2.61 1x5fA8 ASN 49 H 0.05 -0.04 -0.17 -0.55 8.53 7.82 1x5fA8 ASN 49 HA 0.01 0.27 0.79 -0.75 4.76 5.08 1x5fA8 ASN 49 HB2 0.00 -0.04 0.05 -0.04 2.88 2.85 1x5fA8 ASN 49 HB3 -0.00 0.04 0.13 -0.04 2.79 2.92 1x5fA8 ASN 49 HD21 0.04 -0.02 -0.01 -0.04 7.03 7.00 1x5fA8 ASN 49 HD22 0.06 0.03 -0.04 -0.04 7.74 7.75 1x5fA8 LEU 50 H -0.03 0.25 -0.50 -0.55 8.37 7.55 1x5fA8 LEU 50 HA -0.07 0.16 0.90 -0.75 4.35 4.58 1x5fA8 LEU 50 HB2 -0.18 0.02 -0.17 -0.04 1.64 1.26 1x5fA8 LEU 50 HB3 -0.06 -0.12 -0.19 -0.04 1.64 1.23 1x5fA8 LEU 50 HG -0.03 -0.27 -0.15 -0.04 1.64 1.15 1x5fA8 LEU 50 HD13 -0.25 0.10 0.03 -0.04 0.93 0.76 1x5fA8 LEU 50 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 1x5fA8 THR 51 H -0.10 0.35 0.24 -0.55 8.28 8.22 1x5fA8 THR 51 HA -0.05 -0.07 0.65 -0.75 4.39 4.16 1x5fA8 THR 51 HB -0.02 -0.00 -0.05 -0.04 4.32 4.21 1x5fA8 THR 51 HG23 0.05 0.02 0.02 -0.04 1.22 1.28 1x5fA8 TYR 52 H 0.16 0.15 0.21 -0.55 8.29 8.26 1x5fA8 TYR 52 HA 0.08 0.35 1.08 -0.75 4.56 5.32 1x5fA8 TYR 52 HB2 0.46 -0.03 0.12 -0.04 3.06 3.57 1x5fA8 TYR 52 HB3 0.28 0.01 0.00 -0.04 2.98 3.23 1x5fA8 TYR 52 HD2 0.14 -0.02 -0.17 -0.04 7.15 7.06 1x5fA8 TYR 52 HE2 0.16 0.05 -0.00 -0.04 6.85 7.02 1x5fA8 SER 53 H 0.12 0.52 0.21 -0.55 8.46 8.77 1x5fA8 SER 53 HA -0.01 0.19 0.78 -0.75 4.49 4.70 1x5fA8 SER 53 HB2 0.09 0.02 -0.04 -0.04 3.95 3.98 1x5fA8 SER 53 HB3 -0.43 0.01 -0.15 -0.04 3.93 3.32 1x5fA8 VAL 54 H -0.15 0.10 0.14 -0.55 8.24 7.77 1x5fA8 VAL 54 HA 0.07 0.42 1.00 -0.75 4.13 4.87 1x5fA8 VAL 54 HB 0.16 0.01 0.12 -0.04 2.12 2.36 1x5fA8 VAL 54 HG13 0.32 -0.00 -0.28 -0.04 0.97 0.97 1x5fA8 VAL 54 HG23 0.16 0.02 -0.35 -0.04 0.95 0.74 1x5fA8 PHE 55 H 0.40 0.76 0.27 -0.55 8.34 9.22 1x5fA8 PHE 55 HA 0.00 0.39 0.92 -0.75 4.62 5.18 1x5fA8 PHE 55 HB2 -0.00 0.01 0.10 -0.04 3.15 3.21 1x5fA8 PHE 55 HB3 -0.05 0.01 -0.12 -0.04 3.06 2.86 1x5fA8 PHE 55 HD2 -0.02 0.20 -0.14 -0.04 7.28 7.28 1x5fA8 PHE 55 HE2 -0.01 0.00 -0.18 -0.04 7.38 7.15 1x5fA8 PHE 55 HZ 0.00 -0.01 -0.15 -0.04 7.32 7.12 1x5fA8 TYR 56 H -0.29 0.47 0.32 -0.55 8.29 8.24 1x5fA8 TYR 56 HA -0.27 0.43 0.92 -0.75 4.56 4.89 1x5fA8 TYR 56 HB2 -0.72 -0.02 -0.09 -0.04 3.06 2.20 1x5fA8 TYR 56 HB3 -0.55 -0.04 -0.16 -0.04 2.98 2.19 1x5fA8 TYR 56 HD2 -0.13 -0.01 -0.13 -0.04 7.15 6.84 1x5fA8 TYR 56 HE2 -0.05 0.02 -0.11 -0.04 6.85 6.67 1x5fA8 THR 57 H -0.04 0.21 0.17 -0.55 8.28 8.07 1x5fA8 THR 57 HA 0.06 0.09 0.56 -0.75 4.39 4.35 1x5fA8 THR 57 HB -0.05 0.04 -0.11 -0.04 4.32 4.15 1x5fA8 THR 57 HG23 -0.01 -0.02 -0.27 -0.04 1.22 0.89 1x5fA8 LYS 58 H 0.10 0.17 0.20 -0.55 8.42 8.33 1x5fA8 LYS 58 HA -0.18 0.26 0.66 -0.75 4.32 4.30 1x5fA8 LYS 58 HB2 0.01 0.02 0.27 -0.04 1.87 2.13 1x5fA8 LYS 58 HB3 -0.07 -0.25 0.13 -0.04 1.79 1.56 1x5fA8 LYS 58 HG2 -0.27 0.05 0.10 -0.04 1.46 1.30 1x5fA8 LYS 58 HG3 -0.16 0.06 0.06 -0.04 1.46 1.38 1x5fA8 LYS 58 HD2 0.08 0.05 0.03 -0.04 1.69 1.82 1x5fA8 LYS 58 HD3 0.07 -0.02 0.09 -0.04 1.68 1.78 1x5fA8 LYS 58 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1x5fA8 LYS 58 HE3 -0.03 -0.11 0.05 -0.04 2.99 2.85 1x5fA8 GLU 59 H -0.13 0.29 0.15 -0.55 8.60 8.36 1x5fA8 GLU 59 HA -0.02 0.12 0.27 -0.75 4.29 3.91 1x5fA8 GLU 59 HB2 -0.03 0.03 0.00 -0.04 2.09 2.05 1x5fA8 GLU 59 HB3 -0.03 0.02 0.02 -0.04 1.99 1.95 1x5fA8 GLU 59 HG2 -0.10 0.04 -0.01 -0.04 2.34 2.23 1x5fA8 GLU 59 HG3 -0.09 -0.10 0.06 -0.04 2.34 2.17 1x5fA8 GLY 60 H -0.05 -0.18 -0.71 -0.55 8.43 6.94 1x5fA8 GLY 60 HA2 -0.02 0.23 0.85 -0.51 4.01 4.55 1x5fA8 GLY 60 HA3 -0.03 -0.04 0.20 -0.51 4.01 3.63 1x5fA8 ILE 61 H -0.02 -0.15 -0.03 -0.55 8.25 7.50 1x5fA8 ILE 61 HA -0.01 0.07 0.57 -0.75 4.18 4.06 1x5fA8 ILE 61 HB 0.02 -0.04 0.22 -0.04 1.89 2.04 1x5fA8 ILE 61 HG12 -0.01 -0.11 0.11 -0.04 1.49 1.44 1x5fA8 ILE 61 HG13 0.02 0.06 0.09 -0.04 1.21 1.33 1x5fA8 ILE 61 HG23 0.01 0.02 0.09 -0.04 0.93 1.01 1x5fA8 ILE 61 HD13 0.00 0.01 -0.02 -0.04 0.88 0.83 1x5fA8 ALA 62 H -0.01 0.13 0.15 -0.55 8.40 8.13 1x5fA8 ALA 62 HA -0.01 0.23 0.59 -0.75 4.34 4.40 1x5fA8 ALA 62 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1x5fA8 ARG 63 H -0.01 0.03 -0.54 -0.55 8.46 7.39 1x5fA8 ARG 63 HA -0.02 0.19 0.95 -0.75 4.34 4.70 1x5fA8 ARG 63 HB2 -0.00 -0.08 0.10 -0.04 1.90 1.88 1x5fA8 ARG 63 HB3 -0.02 0.06 -0.03 -0.04 1.80 1.76 1x5fA8 ARG 63 HG2 -0.01 0.06 -0.01 -0.04 1.67 1.67 1x5fA8 ARG 63 HG3 -0.01 -0.06 -0.23 -0.04 1.67 1.33 1x5fA8 ARG 63 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 1x5fA8 ARG 63 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.13 1x5fA8 GLU 64 H -0.03 0.21 0.13 -0.55 8.60 8.36 1x5fA8 GLU 64 HA -0.15 0.34 1.05 -0.75 4.29 4.77 1x5fA8 GLU 64 HB2 -0.04 0.05 -0.20 -0.04 2.09 1.86 1x5fA8 GLU 64 HB3 -0.03 -0.01 -0.29 -0.04 1.99 1.62 1x5fA8 GLU 64 HG2 0.08 -0.03 -0.34 -0.04 2.34 2.01 1x5fA8 GLU 64 HG3 0.04 0.01 -0.18 -0.04 2.34 2.16 1x5fA8 ARG 65 H -0.53 0.47 0.32 -0.55 8.46 8.16 1x5fA8 ARG 65 HA -0.12 0.15 0.97 -0.75 4.34 4.59 1x5fA8 ARG 65 HB2 -0.60 0.02 0.07 -0.04 1.90 1.35 1x5fA8 ARG 65 HB3 -0.15 0.05 0.06 -0.04 1.80 1.71 1x5fA8 ARG 65 HG2 -0.10 0.08 -0.17 -0.04 1.67 1.44 1x5fA8 ARG 65 HG3 -0.18 -0.00 -0.21 -0.04 1.67 1.24 1x5fA8 ARG 65 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.15 1x5fA8 ARG 65 HD3 -0.03 -0.00 0.00 -0.04 3.22 3.14 1x5fA8 VAL 66 H -0.12 0.14 0.17 -0.55 8.24 7.88 1x5fA8 VAL 66 HA -0.45 0.34 0.78 -0.75 4.13 4.04 1x5fA8 VAL 66 HB -0.39 0.02 -0.04 -0.04 2.12 1.67 1x5fA8 VAL 66 HG13 -0.10 -0.01 -0.10 -0.04 0.97 0.71 1x5fA8 VAL 66 HG23 -0.92 -0.01 -0.18 -0.04 0.95 -0.20 1x5fA8 GLU 67 H -0.13 0.21 0.21 -0.55 8.60 8.34 1x5fA8 GLU 67 HA 0.02 0.16 0.95 -0.75 4.29 4.67 1x5fA8 GLU 67 HB2 0.25 0.06 -0.07 -0.04 2.09 2.29 1x5fA8 GLU 67 HB3 0.10 -0.05 0.15 -0.04 1.99 2.14 1x5fA8 GLU 67 HG2 0.06 0.02 0.06 -0.04 2.34 2.44 1x5fA8 GLU 67 HG3 0.04 -0.00 0.03 -0.04 2.34 2.37 1x5fA8 ASN 68 H -0.01 0.17 0.04 -0.55 8.53 8.19 1x5fA8 ASN 68 HA 0.03 0.11 0.54 -0.75 4.76 4.68 1x5fA8 ASN 68 HB2 -0.00 0.00 0.06 -0.04 2.88 2.90 1x5fA8 ASN 68 HB3 0.01 0.07 -0.08 -0.04 2.79 2.76 1x5fA8 ASN 68 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.99 1x5fA8 ASN 68 HD22 -0.02 0.01 -0.07 -0.04 7.74 7.62 1x5fA8 THR 69 H 0.13 0.36 0.29 -0.55 8.28 8.51 1x5fA8 THR 69 HA 0.08 -0.03 0.44 -0.75 4.39 4.12 1x5fA8 THR 69 HB 0.13 -0.03 0.16 -0.04 4.32 4.54 1x5fA8 THR 69 HG23 0.33 0.10 0.10 -0.04 1.22 1.71 1x5fA8 SER 70 H -0.00 0.09 0.25 -0.55 8.46 8.25 1x5fA8 SER 70 HA -0.15 0.06 0.36 -0.75 4.49 4.00 1x5fA8 SER 70 HB2 -0.07 -0.02 0.20 -0.04 3.95 4.03 1x5fA8 SER 70 HB3 -0.09 -0.01 0.06 -0.04 3.93 3.84 1x5fA8 HIS 71 H 0.06 -0.02 -0.64 -0.55 8.41 7.27 1x5fA8 HIS 71 HA 0.02 0.22 0.87 -0.75 4.63 4.98 1x5fA8 HIS 71 HB2 0.01 -0.09 -0.03 -0.04 3.26 3.12 1x5fA8 HIS 71 HB3 0.01 0.08 0.05 -0.04 3.20 3.30 1x5fA8 HIS 71 HD2 0.00 0.02 0.02 -0.04 6.97 6.97 1x5fA8 HIS 71 HE1 -0.02 -0.03 -0.04 -0.04 7.75 7.62 1x5fA8 PRO 72 HA 0.08 -0.07 0.49 -0.51 4.44 4.42 1x5fA8 PRO 72 HB2 0.03 0.09 -0.23 -0.04 2.28 2.12 1x5fA8 PRO 72 HB3 0.02 -0.03 -0.02 -0.04 2.02 1.95 1x5fA8 PRO 72 HG2 0.06 0.07 0.12 -0.04 2.03 2.23 1x5fA8 PRO 72 HG3 0.04 0.03 0.05 -0.04 2.03 2.10 1x5fA8 PRO 72 HD2 0.14 0.08 0.24 -0.04 3.68 4.10 1x5fA8 PRO 72 HD3 0.05 0.18 0.16 -0.04 3.65 4.00 1x5fA8 GLY 73 H 0.18 0.08 0.25 -0.55 8.43 8.40 1x5fA8 GLY 73 HA2 0.35 0.37 0.54 -0.51 4.01 4.76 1x5fA8 GLY 73 HA3 0.15 0.10 0.87 -0.51 4.01 4.62 1x5fA8 GLU 74 H 0.18 0.20 -0.47 -0.55 8.60 7.96 1x5fA8 GLU 74 HA -0.02 -0.05 0.35 -0.75 4.29 3.82 1x5fA8 GLU 74 HB2 0.11 0.15 0.14 -0.04 2.09 2.45 1x5fA8 GLU 74 HB3 0.06 -0.03 0.14 -0.04 1.99 2.11 1x5fA8 GLU 74 HG2 -0.12 0.09 0.13 -0.04 2.34 2.40 1x5fA8 GLU 74 HG3 -0.03 -0.04 0.08 -0.04 2.34 2.31 1x5fA8 MET 75 H -0.21 0.08 0.20 -0.55 8.47 7.99 1x5fA8 MET 75 HA -0.95 0.18 0.64 -0.75 4.52 3.64 1x5fA8 MET 75 HB2 -0.28 -0.10 0.18 -0.04 2.15 1.90 1x5fA8 MET 75 HB3 -0.45 0.29 0.37 -0.04 2.03 2.19 1x5fA8 MET 75 HG2 -0.12 0.23 0.03 -0.04 2.63 2.72 1x5fA8 MET 75 HG3 -0.12 -0.09 0.07 -0.04 2.56 2.37 1x5fA8 MET 75 HE3 -0.06 0.05 -0.21 -0.04 2.10 1.85 1x5fA8 GLN 76 H -0.52 0.14 -0.69 -0.55 8.47 6.85 1x5fA8 GLN 76 HA -0.84 0.10 0.52 -0.75 4.36 3.39 1x5fA8 GLN 76 HB2 -0.25 0.18 0.24 -0.04 2.15 2.28 1x5fA8 GLN 76 HB3 -0.35 0.07 -0.20 -0.04 2.02 1.51 1x5fA8 GLN 76 HG2 -0.20 -0.11 -0.04 -0.04 2.40 2.02 1x5fA8 GLN 76 HG3 -0.15 -0.02 -0.27 -0.04 2.39 1.90 1x5fA8 GLN 76 HE21 -0.12 -0.04 -0.04 -0.04 6.97 6.73 1x5fA8 GLN 76 HE22 -0.09 -0.00 -0.04 -0.04 7.69 7.51 1x5fA8 VAL 77 H -0.17 0.40 0.23 -0.55 8.24 8.15 1x5fA8 VAL 77 HA -0.03 0.12 0.80 -0.75 4.13 4.27 1x5fA8 VAL 77 HB 0.19 0.05 -0.19 -0.04 2.12 2.13 1x5fA8 VAL 77 HG13 0.31 -0.00 -0.17 -0.04 0.97 1.07 1x5fA8 VAL 77 HG23 0.08 0.03 0.04 -0.04 0.95 1.06 1x5fA8 THR 78 H -0.01 0.19 0.18 -0.55 8.28 8.09 1x5fA8 THR 78 HA 0.03 0.22 1.02 -0.75 4.39 4.91 1x5fA8 THR 78 HB -0.12 0.01 0.07 -0.04 4.32 4.24 1x5fA8 THR 78 HG23 -0.33 -0.02 -0.23 -0.04 1.22 0.59 1x5fA8 ILE 79 H 0.09 0.39 0.14 -0.55 8.25 8.31 1x5fA8 ILE 79 HA -0.11 0.20 0.95 -0.75 4.18 4.47 1x5fA8 ILE 79 HB 0.03 -0.06 0.19 -0.04 1.89 2.00 1x5fA8 ILE 79 HG12 0.00 -0.00 -0.19 -0.04 1.49 1.26 1x5fA8 ILE 79 HG13 0.24 -0.00 -0.12 -0.04 1.21 1.28 1x5fA8 ILE 79 HG23 -0.86 0.06 -0.11 -0.04 0.93 -0.03 1x5fA8 ILE 79 HD13 0.02 0.03 -0.18 -0.04 0.88 0.71 1x5fA8 GLN 80 H -0.06 0.18 0.01 -0.55 8.47 8.06 1x5fA8 GLN 80 HA 0.12 0.14 0.72 -0.75 4.36 4.59 1x5fA8 GLN 80 HB2 -0.04 0.05 0.01 -0.04 2.15 2.14 1x5fA8 GLN 80 HB3 -0.01 -0.06 0.12 -0.04 2.02 2.04 1x5fA8 GLN 80 HG2 -0.26 -0.05 -0.13 -0.04 2.40 1.92 1x5fA8 GLN 80 HG3 -0.15 -0.01 -0.14 -0.04 2.39 2.05 1x5fA8 GLN 80 HE21 -0.18 -0.01 -0.06 -0.04 6.97 6.68 1x5fA8 GLN 80 HE22 -0.13 0.02 -0.03 -0.04 7.69 7.51 1x5fA8 ASN 81 H 0.05 0.11 0.22 -0.55 8.53 8.36 1x5fA8 ASN 81 HA 0.04 -0.01 0.37 -0.75 4.76 4.40 1x5fA8 ASN 81 HB2 0.04 0.23 0.32 -0.04 2.88 3.43 1x5fA8 ASN 81 HB3 0.04 -0.03 0.17 -0.04 2.79 2.93 1x5fA8 ASN 81 HD21 0.02 0.24 -0.26 -0.04 7.03 6.99 1x5fA8 ASN 81 HD22 0.01 -0.05 -0.14 -0.04 7.74 7.52 1x5fA8 LEU 82 H 0.04 0.44 0.13 -0.55 8.37 8.44 1x5fA8 LEU 82 HA -0.03 0.18 0.82 -0.75 4.35 4.56 1x5fA8 LEU 82 HB2 0.01 -0.10 -0.57 -0.04 1.64 0.94 1x5fA8 LEU 82 HB3 -0.15 0.01 -0.11 -0.04 1.64 1.34 1x5fA8 LEU 82 HG -0.08 0.04 -0.56 -0.04 1.64 1.00 1x5fA8 LEU 82 HD13 -0.01 -0.03 -0.21 -0.04 0.93 0.64 1x5fA8 LEU 82 HD23 -0.43 0.03 -0.28 -0.04 0.89 0.17 1x5fA8 MET 83 H 0.27 0.13 0.08 -0.55 8.47 8.40 1x5fA8 MET 83 HA 0.10 0.18 0.90 -0.75 4.52 4.94 1x5fA8 MET 83 HB2 0.12 -0.03 0.01 -0.04 2.15 2.21 1x5fA8 MET 83 HB3 0.23 -0.06 0.08 -0.04 2.03 2.24 1x5fA8 MET 83 HG2 0.08 0.23 -0.44 -0.04 2.63 2.46 1x5fA8 MET 83 HG3 0.06 -0.03 0.01 -0.04 2.56 2.57 1x5fA8 MET 83 HE3 0.05 -0.02 -0.02 -0.04 2.10 2.08 1x5fA8 PRO 84 HA 0.06 0.01 0.50 -0.51 4.44 4.50 1x5fA8 PRO 84 HB2 0.03 -0.14 0.14 -0.04 2.28 2.27 1x5fA8 PRO 84 HB3 0.03 -0.01 0.28 -0.04 2.02 2.28 1x5fA8 PRO 84 HG2 0.04 0.02 0.08 -0.04 2.03 2.12 1x5fA8 PRO 84 HG3 0.03 -0.02 0.12 -0.04 2.03 2.12 1x5fA8 PRO 84 HD2 0.06 0.03 0.25 -0.04 3.68 3.98 1x5fA8 PRO 84 HD3 0.06 0.23 0.28 -0.04 3.65 4.17 1x5fA8 ALA 85 H 0.03 0.09 -0.44 -0.55 8.40 7.54 1x5fA8 ALA 85 HA 0.01 0.12 0.06 -0.75 4.34 3.79 1x5fA8 ALA 85 HB3 0.01 0.00 -0.10 -0.04 1.41 1.28 1x5fA8 THR 86 H 0.05 0.07 -0.28 -0.55 8.28 7.58 1x5fA8 THR 86 HA -0.09 0.08 0.81 -0.75 4.39 4.44 1x5fA8 THR 86 HB 0.01 0.15 -0.02 -0.04 4.32 4.42 1x5fA8 THR 86 HG23 -0.43 0.00 -0.06 -0.04 1.22 0.69 1x5fA8 VAL 87 H -0.13 0.11 0.09 -0.55 8.24 7.77 1x5fA8 VAL 87 HA 0.00 0.11 0.46 -0.75 4.13 3.94 1x5fA8 VAL 87 HB -0.09 -0.07 0.08 -0.04 2.12 2.00 1x5fA8 VAL 87 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 1x5fA8 VAL 87 HG23 -0.02 0.00 -0.03 -0.04 0.95 0.86 1x5fA8 TYR 88 H 0.15 0.51 0.32 -0.55 8.29 8.71 1x5fA8 TYR 88 HA -0.05 0.16 0.87 -0.75 4.56 4.80 1x5fA8 TYR 88 HB2 0.13 0.08 0.07 -0.04 3.06 3.30 1x5fA8 TYR 88 HB3 -0.50 -0.08 -0.06 -0.04 2.98 2.30 1x5fA8 TYR 88 HD2 0.02 -0.01 -0.25 -0.04 7.15 6.87 1x5fA8 TYR 88 HE2 0.04 0.05 -0.01 -0.04 6.85 6.89 1x5fA8 ILE 89 H 0.03 0.68 0.26 -0.55 8.25 8.66 1x5fA8 ILE 89 HA 0.11 0.33 0.92 -0.75 4.18 4.78 1x5fA8 ILE 89 HB 0.02 -0.01 0.09 -0.04 1.89 1.94 1x5fA8 ILE 89 HG12 0.01 0.08 -0.13 -0.04 1.49 1.41 1x5fA8 ILE 89 HG13 0.01 0.04 -0.15 -0.04 1.21 1.07 1x5fA8 ILE 89 HG23 0.05 0.01 -0.21 -0.04 0.93 0.73 1x5fA8 ILE 89 HD13 0.03 0.01 -0.27 -0.04 0.88 0.60 1x5fA8 PHE 90 H 0.36 0.62 0.27 -0.55 8.34 9.03 1x5fA8 PHE 90 HA 0.18 0.25 0.71 -0.75 4.62 5.01 1x5fA8 PHE 90 HB2 0.09 0.00 0.05 -0.04 3.15 3.26 1x5fA8 PHE 90 HB3 0.11 -0.04 -0.12 -0.04 3.06 2.96 1x5fA8 PHE 90 HD2 0.10 0.06 -0.12 -0.04 7.28 7.29 1x5fA8 PHE 90 HE2 -0.06 0.04 -0.08 -0.04 7.38 7.24 1x5fA8 PHE 90 HZ -0.12 0.02 -0.14 -0.04 7.32 7.04 1x5fA8 ARG 91 H 0.27 0.33 0.18 -0.55 8.46 8.69 1x5fA8 ARG 91 HA 0.09 0.21 0.82 -0.75 4.34 4.71 1x5fA8 ARG 91 HB2 0.19 -0.08 0.12 -0.04 1.90 2.09 1x5fA8 ARG 91 HB3 0.04 0.05 -0.11 -0.04 1.80 1.73 1x5fA8 ARG 91 HG2 0.04 0.05 -0.27 -0.04 1.67 1.44 1x5fA8 ARG 91 HG3 0.08 0.07 -0.54 -0.04 1.67 1.23 1x5fA8 ARG 91 HD2 -0.06 -0.06 -0.12 -0.04 3.22 2.94 1x5fA8 ARG 91 HD3 -0.06 0.04 -0.12 -0.04 3.22 3.03 1x5fA8 VAL 92 H -0.05 0.21 0.08 -0.55 8.24 7.93 1x5fA8 VAL 92 HA -0.17 0.37 0.97 -0.75 4.13 4.55 1x5fA8 VAL 92 HB -0.63 -0.02 0.02 -0.04 2.12 1.46 1x5fA8 VAL 92 HG13 -2.17 0.02 -0.08 -0.04 0.97 -1.30 1x5fA8 VAL 92 HG23 -0.29 -0.00 -0.11 -0.04 0.95 0.50 1x5fA8 MET 93 H -0.06 0.58 0.39 -0.55 8.47 8.84 1x5fA8 MET 93 HA -0.00 0.12 0.88 -0.75 4.52 4.77 1x5fA8 MET 93 HB2 0.10 0.00 -0.21 -0.04 2.15 2.00 1x5fA8 MET 93 HB3 0.24 -0.06 -0.07 -0.04 2.03 2.11 1x5fA8 MET 93 HG2 0.08 0.10 -0.18 -0.04 2.63 2.60 1x5fA8 MET 93 HG3 0.04 0.11 -0.05 -0.04 2.56 2.62 1x5fA8 MET 93 HE3 0.09 -0.01 -0.17 -0.04 2.10 1.97 1x5fA8 ALA 94 H 0.06 0.18 0.15 -0.55 8.40 8.25 1x5fA8 ALA 94 HA -0.07 0.37 1.02 -0.75 4.34 4.90 1x5fA8 ALA 94 HB3 0.06 0.01 -0.01 -0.04 1.41 1.43 1x5fA8 GLN 95 H -0.20 0.59 0.16 -0.55 8.47 8.47 1x5fA8 GLN 95 HA 0.00 0.36 0.89 -0.75 4.36 4.87 1x5fA8 GLN 95 HB2 -0.03 -0.07 -0.19 -0.04 2.15 1.83 1x5fA8 GLN 95 HB3 -0.01 0.03 -0.15 -0.04 2.02 1.85 1x5fA8 GLN 95 HG2 0.04 -0.05 -0.45 -0.04 2.40 1.89 1x5fA8 GLN 95 HG3 0.04 0.16 -0.22 -0.04 2.39 2.32 1x5fA8 GLN 95 HE21 0.13 0.03 -0.22 -0.04 6.97 6.86 1x5fA8 GLN 95 HE22 0.13 -0.03 -0.19 -0.04 7.69 7.56 1x5fA8 ASN 96 H 0.01 0.31 0.25 -0.55 8.53 8.55 1x5fA8 ASN 96 HA -0.05 0.32 1.04 -0.75 4.76 5.32 1x5fA8 ASN 96 HB2 -0.05 0.00 0.18 -0.04 2.88 2.97 1x5fA8 ASN 96 HB3 -0.01 0.01 -0.03 -0.04 2.79 2.72 1x5fA8 ASN 96 HD21 0.06 0.03 0.09 -0.04 7.03 7.17 1x5fA8 ASN 96 HD22 0.18 0.11 0.06 -0.04 7.74 8.05 1x5fA8 LYS 97 H -0.10 0.21 0.17 -0.55 8.42 8.15 1x5fA8 LYS 97 HA -0.06 0.09 0.31 -0.75 4.32 3.90 1x5fA8 LYS 97 HB2 -0.12 0.03 0.11 -0.04 1.87 1.85 1x5fA8 LYS 97 HB3 -0.12 0.03 0.16 -0.04 1.79 1.82 1x5fA8 LYS 97 HG2 -0.26 0.01 0.01 -0.04 1.46 1.18 1x5fA8 LYS 97 HG3 -0.49 -0.15 -0.01 -0.04 1.46 0.77 1x5fA8 LYS 97 HD2 -1.29 -0.01 -0.20 -0.04 1.69 0.15 1x5fA8 LYS 97 HD3 -0.28 0.07 -0.55 -0.04 1.68 0.88 1x5fA8 LYS 97 HE2 -0.16 -0.00 -0.04 -0.04 2.99 2.75 1x5fA8 LYS 97 HE3 -0.08 -0.02 -0.07 -0.04 2.99 2.78 1x5fA8 HIS 98 H -0.09 -0.17 -0.88 -0.55 8.41 6.72 1x5fA8 HIS 98 HA 0.01 0.10 0.57 -0.75 4.63 4.56 1x5fA8 HIS 98 HB2 0.00 -0.13 0.07 -0.04 3.26 3.17 1x5fA8 HIS 98 HB3 0.01 0.07 -0.09 -0.04 3.20 3.15 1x5fA8 HIS 98 HD2 0.01 0.05 -0.14 -0.04 6.97 6.84 1x5fA8 HIS 98 HE1 0.00 -0.02 -0.05 -0.04 7.75 7.65 1x5fA8 GLY 99 H 0.12 -0.02 0.08 -0.55 8.43 8.06 1x5fA8 GLY 99 HA2 0.05 0.09 0.25 -0.51 4.01 3.90 1x5fA8 GLY 99 HA3 0.06 0.10 0.50 -0.51 4.01 4.16 1x5fA8 SER 100 H 0.05 0.18 0.11 -0.55 8.46 8.25 1x5fA8 SER 100 HA 0.05 0.19 0.77 -0.75 4.49 4.74 1x5fA8 SER 100 HB2 0.06 0.04 -0.06 -0.04 3.95 3.94 1x5fA8 SER 100 HB3 0.07 -0.04 0.02 -0.04 3.93 3.94 1x5fA8 GLY 101 H 0.03 0.35 0.17 -0.55 8.43 8.44 1x5fA8 GLY 101 HA2 0.01 0.09 0.53 -0.51 4.01 4.14 1x5fA8 GLY 101 HA3 0.02 0.04 0.36 -0.51 4.01 3.92 1x5fA8 GLU 102 H 0.01 0.22 0.12 -0.55 8.60 8.41 1x5fA8 GLU 102 HA -0.02 0.21 0.87 -0.75 4.29 4.60 1x5fA8 GLU 102 HB2 -0.00 0.07 0.08 -0.04 2.09 2.20 1x5fA8 GLU 102 HB3 0.00 -0.34 0.23 -0.04 1.99 1.85 1x5fA8 GLU 102 HG2 -0.01 0.19 -0.21 -0.04 2.34 2.27 1x5fA8 GLU 102 HG3 -0.02 0.03 0.06 -0.04 2.34 2.37 1x5fA8 SER 103 H -0.04 0.17 0.14 -0.55 8.46 8.19 1x5fA8 SER 103 HA -0.02 0.04 0.70 -0.75 4.49 4.45 1x5fA8 SER 103 HB2 -0.12 0.06 -0.06 -0.04 3.95 3.78 1x5fA8 SER 103 HB3 -0.13 -0.04 0.00 -0.04 3.93 3.72 1x5fA8 SER 104 H -0.04 0.61 0.41 -0.55 8.46 8.90 1x5fA8 SER 104 HA -0.03 -0.03 0.37 -0.75 4.49 4.05 1x5fA8 SER 104 HB2 -0.06 -0.05 0.21 -0.04 3.95 4.01 1x5fA8 SER 104 HB3 -0.11 0.04 0.25 -0.04 3.93 4.06 1x5fA8 ALA 105 H -0.01 0.04 0.17 -0.55 8.40 8.06 1x5fA8 ALA 105 HA -0.00 0.13 0.48 -0.75 4.34 4.19 1x5fA8 ALA 105 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 1x5fA8 PRO 106 HA 0.06 0.19 0.37 -0.51 4.44 4.55 1x5fA8 PRO 106 HB2 0.03 -0.01 -0.02 -0.04 2.28 2.24 1x5fA8 PRO 106 HB3 0.02 0.05 0.01 -0.04 2.02 2.05 1x5fA8 PRO 106 HG2 0.02 -0.02 0.14 -0.04 2.03 2.13 1x5fA8 PRO 106 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 1x5fA8 PRO 106 HD2 0.01 0.02 0.20 -0.04 3.68 3.87 1x5fA8 PRO 106 HD3 -0.00 0.19 0.19 -0.04 3.65 3.98 1x5fA8 LEU 107 H 0.12 0.75 0.38 -0.55 8.37 9.07 1x5fA8 LEU 107 HA 0.08 0.05 0.66 -0.75 4.35 4.39 1x5fA8 LEU 107 HB2 0.09 0.06 0.05 -0.04 1.64 1.80 1x5fA8 LEU 107 HB3 0.18 -0.03 0.14 -0.04 1.64 1.89 1x5fA8 LEU 107 HG 0.12 -0.03 -0.40 -0.04 1.64 1.29 1x5fA8 LEU 107 HD13 0.06 -0.01 0.02 -0.04 0.93 0.96 1x5fA8 LEU 107 HD23 0.05 -0.03 -0.23 -0.04 0.89 0.64 1x5fA8 ARG 108 H 0.08 0.16 0.18 -0.55 8.46 8.33 1x5fA8 ARG 108 HA 0.14 0.28 0.84 -0.75 4.34 4.84 1x5fA8 ARG 108 HB2 0.05 0.04 0.03 -0.04 1.90 1.98 1x5fA8 ARG 108 HB3 0.06 -0.02 0.21 -0.04 1.80 2.00 1x5fA8 ARG 108 HG2 0.06 -0.04 -0.26 -0.04 1.67 1.38 1x5fA8 ARG 108 HG3 0.05 -0.01 -0.10 -0.04 1.67 1.56 1x5fA8 ARG 108 HD2 0.02 -0.04 -0.05 -0.04 3.22 3.11 1x5fA8 ARG 108 HD3 0.02 0.03 -0.02 -0.04 3.22 3.21 1x5fA8 VAL 109 H 0.29 0.80 0.39 -0.55 8.24 9.17 1x5fA8 VAL 109 HA 0.11 0.15 0.97 -0.75 4.13 4.60 1x5fA8 VAL 109 HB 0.44 0.01 0.06 -0.04 2.12 2.59 1x5fA8 VAL 109 HG13 0.03 -0.00 -0.15 -0.04 0.97 0.81 1x5fA8 VAL 109 HG23 0.06 0.03 -0.24 -0.04 0.95 0.76 1x5fA8 GLU 110 H 0.07 0.21 0.13 -0.55 8.60 8.47 1x5fA8 GLU 110 HA 0.09 0.13 0.80 -0.75 4.29 4.57 1x5fA8 GLU 110 HB2 0.03 -0.05 -0.05 -0.04 2.09 1.98 1x5fA8 GLU 110 HB3 0.03 0.02 0.10 -0.04 1.99 2.10 1x5fA8 GLU 110 HG2 0.02 0.31 -0.23 -0.04 2.34 2.40 1x5fA8 GLU 110 HG3 0.01 -0.13 -0.25 -0.04 2.34 1.93 1x5fA8 THR 111 H 0.12 0.24 -0.01 -0.55 8.28 8.08 1x5fA8 THR 111 HA 0.02 0.15 0.32 -0.75 4.39 4.13 1x5fA8 THR 111 HB 0.04 -0.12 0.21 -0.04 4.32 4.40 1x5fA8 THR 111 HG23 0.12 0.03 -0.11 -0.04 1.22 1.22 1x5fA8 GLN 112 H -0.01 0.19 0.02 -0.55 8.47 8.12 1x5fA8 GLN 112 HA -0.00 0.28 0.85 -0.75 4.36 4.74 1x5fA8 GLN 112 HB2 -0.02 -0.09 -0.05 -0.04 2.15 1.95 1x5fA8 GLN 112 HB3 -0.01 0.07 0.03 -0.04 2.02 2.07 1x5fA8 GLN 112 HG2 -0.03 0.05 -0.15 -0.04 2.40 2.22 1x5fA8 GLN 112 HG3 -0.06 -0.06 -0.06 -0.04 2.39 2.17 1x5fA8 GLN 112 HE21 -0.06 0.10 0.11 -0.04 6.97 7.09 1x5fA8 GLN 112 HE22 -0.04 -0.09 0.05 -0.04 7.69 7.56 1x5fA8 PRO 113 HA 0.01 0.01 0.35 -0.51 4.44 4.31 1x5fA8 PRO 113 HB2 0.00 0.12 0.10 -0.04 2.28 2.46 1x5fA8 PRO 113 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 1x5fA8 PRO 113 HG2 0.00 0.03 0.16 -0.04 2.03 2.18 1x5fA8 PRO 113 HG3 0.00 0.04 0.11 -0.04 2.03 2.14 1x5fA8 PRO 113 HD2 -0.00 0.08 0.21 -0.04 3.68 3.93 1x5fA8 PRO 113 HD3 0.00 0.20 0.22 -0.04 3.65 4.02 1x5fA8 GLU 114 H 0.01 0.11 0.20 -0.55 8.60 8.38 1x5fA8 GLU 114 HA 0.01 0.00 0.27 -0.75 4.29 3.82 1x5fA8 GLU 114 HB2 0.02 0.04 0.08 -0.04 2.09 2.19 1x5fA8 GLU 114 HB3 0.01 -0.05 0.14 -0.04 1.99 2.05 1x5fA8 GLU 114 HG2 0.02 0.04 0.13 -0.04 2.34 2.49 1x5fA8 GLU 114 HG3 0.02 0.03 0.06 -0.04 2.34 2.42 1x5fA8 SER 115 H 0.01 0.03 0.11 -0.55 8.46 8.06 1x5fA8 SER 115 HA 0.01 0.00 0.41 -0.75 4.49 4.16 1x5fA8 SER 115 HB2 0.01 -0.06 0.15 -0.04 3.95 4.01 1x5fA8 SER 115 HB3 0.01 -0.02 0.12 -0.04 3.93 4.00 1x5fA8 GLY 116 H 0.01 0.04 0.19 -0.55 8.43 8.12 1x5fA8 GLY 116 HA2 0.01 0.07 0.33 -0.51 4.01 3.91 1x5fA8 GLY 116 HA3 0.00 -0.01 0.30 -0.51 4.01 3.79 1x5fA8 PRO 117 HA 0.01 0.04 0.45 -0.51 4.44 4.43 1x5fA8 PRO 117 HB2 0.01 -0.01 -0.00 -0.04 2.28 2.23 1x5fA8 PRO 117 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1x5fA8 PRO 117 HG2 0.00 0.01 0.14 -0.04 2.03 2.14 1x5fA8 PRO 117 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1x5fA8 PRO 117 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 1x5fA8 PRO 117 HD3 0.01 0.16 0.15 -0.04 3.65 3.93 1x5fA8 SER 118 H 0.01 0.21 0.14 -0.55 8.46 8.27 1x5fA8 SER 118 HA 0.00 -0.02 0.45 -0.75 4.49 4.17 1x5fA8 SER 118 HB2 0.00 0.02 -0.01 -0.04 3.95 3.93 1x5fA8 SER 118 HB3 0.00 0.16 -0.05 -0.04 3.93 4.00 1x5fA8 SER 119 H 0.00 0.10 0.11 -0.55 8.46 8.13 1x5fA8 SER 119 HA 0.00 0.00 0.41 -0.75 4.49 4.16 1x5fA8 SER 119 HB2 0.00 -0.01 0.14 -0.04 3.95 4.04 1x5fA8 SER 119 HB3 0.00 0.04 0.02 -0.04 3.93 3.95 1x5fA8 GLY 120 H 0.00 0.06 0.11 -0.55 8.43 8.06 1x5fA8 GLY 120 HA2 0.00 0.14 0.37 -0.51 4.01 4.01 1x5fA8 GLY 120 HA3 0.00 0.12 0.16 -0.51 4.01 3.79