============================================================================= 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. HIS 2 0.900 47.597 7.864 19.137 -99.200 -91.000 TYR 5 0.840 51.883 0.198 8.291 -99.200 -91.000 PHE 27 1.000 49.616 9.729 3.029 -99.200 -91.000 HIS 43 0.900 46.546 15.469 -15.900 -99.200 -91.000 PHE 56 1.000 46.960 2.298 9.084 -99.200 -91.000 TYR 59 0.840 42.584 4.429 10.672 -99.200 -91.000 PHE 65 1.000 44.292 16.125 10.231 -99.200 -91.000 PHE 67 1.000 50.107 14.842 6.804 -99.200 -91.000 PHE 69 1.000 52.208 13.911 1.898 -99.200 -91.000 TYR 73 0.840 60.049 19.239 5.990 -99.200 -91.000 PHE 109 1.000 61.302 12.942 12.361 -99.200 -91.000 PHE 121 1.000 44.058 -3.863 -16.205 -99.200 -91.000 PHE 169 1.000 59.595 -11.433 -14.544 -99.200 -91.000 PHE 181 1.000 45.774 -15.922 -22.893 -99.200 -91.000 TYR 189 0.840 53.171 -0.054 -20.781 -99.200 -91.000 TYR 193 0.840 57.209 9.138 -17.148 -99.200 -91.000 TYR 206 0.840 55.126 -13.959 -5.210 -99.200 -91.000 PHE 211 1.000 50.965 -6.965 -20.464 -99.200 -91.000 PHE 221 1.000 53.844 -2.458 -6.419 -99.200 -91.000 TYR 231 0.840 53.519 3.900 -12.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ud9B1 ALA 1 HA -0.20 0.09 0.34 -0.75 4.34 3.82 1ud9B1 ALA 1 HB3 -0.38 -0.04 0.02 -0.04 1.41 0.97 1ud9B1 HIS 2 H -0.16 0.47 0.14 -0.55 8.41 8.31 1ud9B1 HIS 2 HA -0.17 0.16 0.74 -0.75 4.63 4.61 1ud9B1 HIS 2 HB2 -0.11 0.08 0.01 -0.04 3.26 3.20 1ud9B1 HIS 2 HB3 -0.11 -0.05 0.17 -0.04 3.20 3.16 1ud9B1 HIS 2 HD2 -0.05 -0.07 -0.17 -0.04 6.97 6.63 1ud9B1 HIS 2 HE1 -0.04 -0.02 -0.09 -0.04 7.75 7.55 1ud9B1 ILE 3 H -0.38 0.70 0.27 -0.55 8.25 8.29 1ud9B1 ILE 3 HA -0.22 0.24 0.91 -0.75 4.18 4.35 1ud9B1 ILE 3 HB -0.29 -0.02 0.07 -0.04 1.89 1.62 1ud9B1 ILE 3 HG12 -0.92 0.02 -0.09 -0.04 1.49 0.46 1ud9B1 ILE 3 HG13 -0.50 -0.10 -0.65 -0.04 1.21 -0.07 1ud9B1 ILE 3 HG23 -0.34 0.00 -0.14 -0.04 0.93 0.41 1ud9B1 ILE 3 HD13 -0.44 0.01 -0.16 -0.04 0.88 0.25 1ud9B1 VAL 4 H 0.05 0.63 0.32 -0.55 8.24 8.69 1ud9B1 VAL 4 HA 0.00 0.34 1.12 -0.75 4.13 4.84 1ud9B1 VAL 4 HB 0.05 -0.11 0.11 -0.04 2.12 2.14 1ud9B1 VAL 4 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.76 1ud9B1 VAL 4 HG23 -0.11 0.00 -0.19 -0.04 0.95 0.62 1ud9B1 TYR 5 H 0.20 0.68 0.34 -0.55 8.29 8.96 1ud9B1 TYR 5 HA 0.11 0.15 1.04 -0.75 4.56 5.11 1ud9B1 TYR 5 HB2 0.36 0.09 -0.03 -0.04 3.06 3.44 1ud9B1 TYR 5 HB3 0.08 -0.03 0.08 -0.04 2.98 3.07 1ud9B1 TYR 5 HD2 -0.35 0.03 -0.12 -0.04 7.15 6.67 1ud9B1 TYR 5 HE2 -0.23 0.15 0.05 -0.04 6.85 6.78 1ud9B1 ASP 6 H -0.76 0.27 0.19 -0.55 8.40 7.56 1ud9B1 ASP 6 HA -0.16 0.08 0.29 -0.75 4.63 4.08 1ud9B1 ASP 6 HB2 -0.16 0.01 0.12 -0.04 2.71 2.64 1ud9B1 ASP 6 HB3 -0.19 0.03 0.10 -0.04 2.70 2.59 1ud9B1 ASP 7 H -0.62 0.10 -0.35 -0.55 8.40 6.99 1ud9B1 ASP 7 HA -0.06 0.18 0.96 -0.75 4.63 4.95 1ud9B1 ASP 7 HB2 -0.16 0.09 -0.28 -0.04 2.71 2.31 1ud9B1 ASP 7 HB3 -0.06 0.01 0.11 -0.04 2.70 2.72 1ud9B1 VAL 8 H 0.03 0.78 0.24 -0.55 8.24 8.74 1ud9B1 VAL 8 HA 0.12 0.00 0.30 -0.75 4.13 3.80 1ud9B1 VAL 8 HB 0.04 0.07 -0.07 -0.04 2.12 2.13 1ud9B1 VAL 8 HG13 0.01 0.00 -0.07 -0.04 0.97 0.87 1ud9B1 VAL 8 HG23 0.01 0.00 -0.02 -0.04 0.95 0.90 1ud9B1 ARG 9 H 0.03 0.06 -0.42 -0.55 8.46 7.57 1ud9B1 ARG 9 HA 0.00 0.17 0.29 -0.75 4.34 4.05 1ud9B1 ARG 9 HB2 0.01 -0.03 -0.07 -0.04 1.90 1.76 1ud9B1 ARG 9 HB3 -0.00 0.06 -0.06 -0.04 1.80 1.75 1ud9B1 ARG 9 HG2 -0.01 0.18 -0.23 -0.04 1.67 1.57 1ud9B1 ARG 9 HG3 0.00 -0.07 -0.33 -0.04 1.67 1.23 1ud9B1 ARG 9 HD2 -0.01 0.07 -0.09 -0.04 3.22 3.15 1ud9B1 ARG 9 HD3 -0.01 -0.06 -0.34 -0.04 3.22 2.77 1ud9B1 ASP 10 H 0.10 0.43 -0.25 -0.55 8.40 8.13 1ud9B1 ASP 10 HA 0.00 0.10 0.30 -0.75 4.63 4.28 1ud9B1 ASP 10 HB2 0.17 0.04 0.07 -0.04 2.71 2.95 1ud9B1 ASP 10 HB3 0.00 -0.00 -0.04 -0.04 2.70 2.61 1ud9B1 LEU 11 H 0.04 0.19 -0.18 -0.55 8.37 7.88 1ud9B1 LEU 11 HA -0.01 0.05 0.40 -0.75 4.35 4.04 1ud9B1 LEU 11 HB2 -0.00 -0.04 0.06 -0.04 1.64 1.61 1ud9B1 LEU 11 HB3 -0.00 0.10 -0.05 -0.04 1.64 1.65 1ud9B1 LEU 11 HG -0.09 -0.00 -0.07 -0.04 1.64 1.43 1ud9B1 LEU 11 HD13 -0.03 0.01 -0.13 -0.04 0.93 0.74 1ud9B1 LEU 11 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.84 1ud9B1 LYS 12 H -0.00 0.57 -0.15 -0.55 8.42 8.28 1ud9B1 LYS 12 HA -0.02 0.00 0.40 -0.75 4.32 3.94 1ud9B1 LYS 12 HB2 -0.02 0.04 0.07 -0.04 1.87 1.91 1ud9B1 LYS 12 HB3 -0.02 0.10 0.10 -0.04 1.79 1.93 1ud9B1 LYS 12 HG2 -0.03 -0.07 -0.22 -0.04 1.46 1.10 1ud9B1 LYS 12 HG3 -0.04 -0.04 -0.04 -0.04 1.46 1.30 1ud9B1 LYS 12 HD2 -0.03 0.15 0.03 -0.04 1.69 1.79 1ud9B1 LYS 12 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.59 1ud9B1 LYS 12 HE2 -0.03 -0.11 -0.07 -0.04 2.99 2.74 1ud9B1 LYS 12 HE3 -0.04 -0.03 -0.08 -0.04 2.99 2.80 1ud9B1 ALA 13 H -0.02 0.51 -0.29 -0.55 8.40 8.05 1ud9B1 ALA 13 HA -0.05 0.01 0.29 -0.75 4.34 3.83 1ud9B1 ALA 13 HB3 -0.07 0.07 -0.05 -0.04 1.41 1.32 1ud9B1 ILE 14 H -0.02 0.48 -0.29 -0.55 8.25 7.87 1ud9B1 ILE 14 HA -0.04 0.00 0.39 -0.75 4.18 3.78 1ud9B1 ILE 14 HB 0.05 0.12 0.16 -0.04 1.89 2.18 1ud9B1 ILE 14 HG12 -0.01 -0.05 -0.02 -0.04 1.49 1.36 1ud9B1 ILE 14 HG13 -0.04 0.12 0.02 -0.04 1.21 1.27 1ud9B1 ILE 14 HG23 0.10 -0.03 -0.19 -0.04 0.93 0.78 1ud9B1 ILE 14 HD13 0.02 -0.03 -0.12 -0.04 0.88 0.71 1ud9B1 ILE 15 H 0.02 0.67 -0.16 -0.55 8.25 8.23 1ud9B1 ILE 15 HA 0.05 -0.04 0.30 -0.75 4.18 3.74 1ud9B1 ILE 15 HB 0.01 0.12 0.03 -0.04 1.89 2.01 1ud9B1 ILE 15 HG12 0.05 0.38 0.02 -0.04 1.49 1.90 1ud9B1 ILE 15 HG13 0.00 -0.04 -0.15 -0.04 1.21 0.98 1ud9B1 ILE 15 HG23 0.08 -0.05 -0.12 -0.04 0.93 0.80 1ud9B1 ILE 15 HD13 0.14 -0.04 -0.16 -0.04 0.88 0.78 1ud9B1 GLN 16 H -0.02 0.60 -0.22 -0.55 8.47 8.29 1ud9B1 GLN 16 HA -0.02 -0.01 0.33 -0.75 4.36 3.90 1ud9B1 GLN 16 HB2 -0.05 0.09 0.06 -0.04 2.15 2.21 1ud9B1 GLN 16 HB3 -0.04 -0.05 -0.04 -0.04 2.02 1.86 1ud9B1 GLN 16 HG2 -0.03 -0.06 -0.00 -0.04 2.40 2.27 1ud9B1 GLN 16 HG3 -0.03 0.26 0.04 -0.04 2.39 2.62 1ud9B1 GLN 16 HE21 -0.03 -0.01 -0.06 -0.04 6.97 6.83 1ud9B1 GLN 16 HE22 -0.03 -0.02 -0.05 -0.04 7.69 7.56 1ud9B1 ALA 17 H -0.04 0.36 -0.43 -0.55 8.40 7.74 1ud9B1 ALA 17 HA -0.06 0.23 0.74 -0.75 4.34 4.50 1ud9B1 ALA 17 HB3 -0.09 -0.01 0.06 -0.04 1.41 1.33 1ud9B1 LEU 18 H -0.01 0.58 0.00 -0.55 8.37 8.41 1ud9B1 LEU 18 HA 0.00 -0.00 0.44 -0.75 4.35 4.04 1ud9B1 LEU 18 HB2 0.02 0.09 0.07 -0.04 1.64 1.78 1ud9B1 LEU 18 HB3 -0.03 -0.06 -0.14 -0.04 1.64 1.37 1ud9B1 LEU 18 HG 0.01 0.15 -0.08 -0.04 1.64 1.68 1ud9B1 LEU 18 HD13 -0.02 -0.02 -0.19 -0.04 0.93 0.66 1ud9B1 LEU 18 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.73 1ud9B1 LEU 19 H -0.00 0.55 -0.33 -0.55 8.37 8.04 1ud9B1 LEU 19 HA -0.02 0.22 0.35 -0.75 4.35 4.15 1ud9B1 LEU 19 HB2 -0.00 -0.13 -0.02 -0.04 1.64 1.45 1ud9B1 LEU 19 HB3 0.01 0.01 -0.10 -0.04 1.64 1.52 1ud9B1 LEU 19 HG -0.01 0.24 -0.04 -0.04 1.64 1.79 1ud9B1 LEU 19 HD13 -0.02 -0.02 -0.30 -0.04 0.93 0.56 1ud9B1 LEU 19 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.74 1ud9B1 LYS 20 H -0.02 0.39 -0.59 -0.55 8.42 7.64 1ud9B1 LYS 20 HA -0.04 0.03 0.49 -0.75 4.32 4.05 1ud9B1 LYS 20 HB2 -0.04 0.18 0.01 -0.04 1.87 1.99 1ud9B1 LYS 20 HB3 -0.07 -0.13 0.05 -0.04 1.79 1.60 1ud9B1 LYS 20 HG2 -0.04 0.15 0.09 -0.04 1.46 1.62 1ud9B1 LYS 20 HG3 -0.06 0.24 0.14 -0.04 1.46 1.75 1ud9B1 LYS 20 HD2 -0.06 -0.08 0.05 -0.04 1.69 1.55 1ud9B1 LYS 20 HD3 -0.04 -0.04 -0.05 -0.04 1.68 1.51 1ud9B1 LYS 20 HE2 -0.04 -0.08 0.01 -0.04 2.99 2.84 1ud9B1 LYS 20 HE3 -0.03 -0.04 -0.00 -0.04 2.99 2.87 1ud9B1 LEU 21 H -0.00 0.41 -0.25 -0.55 8.37 7.98 1ud9B1 LEU 21 HA 0.02 0.10 0.93 -0.75 4.35 4.64 1ud9B1 LEU 21 HB2 0.03 0.11 0.04 -0.04 1.64 1.78 1ud9B1 LEU 21 HB3 0.04 -0.09 -0.27 -0.04 1.64 1.29 1ud9B1 LEU 21 HG 0.14 -0.08 -0.09 -0.04 1.64 1.57 1ud9B1 LEU 21 HD13 0.09 -0.01 -0.24 -0.04 0.93 0.74 1ud9B1 LEU 21 HD23 0.16 -0.01 -0.22 -0.04 0.89 0.78 1ud9B1 VAL 22 H -0.03 0.61 0.14 -0.55 8.24 8.41 1ud9B1 VAL 22 HA -0.03 0.15 0.91 -0.75 4.13 4.41 1ud9B1 VAL 22 HB -0.08 -0.05 0.15 -0.04 2.12 2.10 1ud9B1 VAL 22 HG13 -0.02 -0.04 -0.19 -0.04 0.97 0.68 1ud9B1 VAL 22 HG23 -0.11 -0.02 -0.16 -0.04 0.95 0.62 1ud9B1 ASP 23 H -0.05 0.15 0.19 -0.55 8.40 8.14 1ud9B1 ASP 23 HA -0.04 0.13 0.73 -0.75 4.63 4.69 1ud9B1 ASP 23 HB2 -0.04 0.02 0.13 -0.04 2.71 2.77 1ud9B1 ASP 23 HB3 -0.04 -0.04 0.07 -0.04 2.70 2.65 1ud9B1 GLU 24 H -0.12 0.19 0.10 -0.55 8.60 8.23 1ud9B1 GLU 24 HA -0.30 0.23 0.97 -0.75 4.29 4.43 1ud9B1 GLU 24 HB2 -0.13 -0.03 0.02 -0.04 2.09 1.91 1ud9B1 GLU 24 HB3 -0.19 0.07 -0.03 -0.04 1.99 1.80 1ud9B1 GLU 24 HG2 -0.09 -0.01 -0.09 -0.04 2.34 2.11 1ud9B1 GLU 24 HG3 -0.08 -0.13 -0.46 -0.04 2.34 1.62 1ud9B1 ALA 25 H -0.86 0.59 0.31 -0.55 8.40 7.89 1ud9B1 ALA 25 HA -0.30 0.19 0.74 -0.75 4.34 4.22 1ud9B1 ALA 25 HB3 -0.55 0.00 -0.15 -0.04 1.41 0.68 1ud9B1 LEU 26 H -0.21 0.23 0.13 -0.55 8.37 7.97 1ud9B1 LEU 26 HA -0.05 0.29 1.10 -0.75 4.35 4.94 1ud9B1 LEU 26 HB2 -0.05 0.04 -0.17 -0.04 1.64 1.41 1ud9B1 LEU 26 HB3 -0.04 -0.03 0.07 -0.04 1.64 1.61 1ud9B1 LEU 26 HG 0.09 -0.04 -0.56 -0.04 1.64 1.08 1ud9B1 LEU 26 HD13 0.09 0.03 -0.30 -0.04 0.93 0.71 1ud9B1 LEU 26 HD23 0.03 0.04 -0.02 -0.04 0.89 0.89 1ud9B1 PHE 27 H 0.28 0.82 0.30 -0.55 8.34 9.18 1ud9B1 PHE 27 HA 0.14 0.15 0.79 -0.75 4.62 4.95 1ud9B1 PHE 27 HB2 0.20 0.06 0.20 -0.04 3.15 3.57 1ud9B1 PHE 27 HB3 0.20 -0.01 -0.04 -0.04 3.06 3.16 1ud9B1 PHE 27 HD2 -0.19 0.05 -0.12 -0.04 7.28 6.97 1ud9B1 PHE 27 HE2 -0.26 -0.01 -0.16 -0.04 7.38 6.90 1ud9B1 PHE 27 HZ -0.04 -0.02 -0.14 -0.04 7.32 7.08 1ud9B1 ASP 28 H 0.25 0.80 0.32 -0.55 8.40 9.22 1ud9B1 ASP 28 HA 0.17 0.07 0.76 -0.75 4.63 4.88 1ud9B1 ASP 28 HB2 0.11 0.03 0.07 -0.04 2.71 2.88 1ud9B1 ASP 28 HB3 0.13 -0.06 0.26 -0.04 2.70 2.98 1ud9B1 ILE 29 H 0.23 0.73 0.28 -0.55 8.25 8.93 1ud9B1 ILE 29 HA 0.15 0.05 0.71 -0.75 4.18 4.34 1ud9B1 ILE 29 HB 0.22 0.11 0.26 -0.04 1.89 2.44 1ud9B1 ILE 29 HG12 0.05 -0.05 -0.13 -0.04 1.49 1.32 1ud9B1 ILE 29 HG13 0.26 -0.02 -0.21 -0.04 1.21 1.20 1ud9B1 ILE 29 HG23 -0.06 -0.00 -0.18 -0.04 0.93 0.65 1ud9B1 ILE 29 HD13 0.10 -0.01 -0.09 -0.04 0.88 0.84 1ud9B1 LYS 30 H 0.16 0.62 0.33 -0.55 8.42 8.97 1ud9B1 LYS 30 HA 0.10 0.12 0.75 -0.75 4.32 4.54 1ud9B1 LYS 30 HB2 0.10 0.14 0.10 -0.04 1.87 2.17 1ud9B1 LYS 30 HB3 0.08 -0.07 0.07 -0.04 1.79 1.84 1ud9B1 LYS 30 HG2 0.08 -0.02 -0.14 -0.04 1.46 1.34 1ud9B1 LYS 30 HG3 0.10 0.07 -0.22 -0.04 1.46 1.37 1ud9B1 LYS 30 HD2 0.07 0.00 -0.05 -0.04 1.69 1.67 1ud9B1 LYS 30 HD3 0.06 -0.02 -0.02 -0.04 1.68 1.65 1ud9B1 LYS 30 HE2 0.05 -0.01 -0.05 -0.04 2.99 2.94 1ud9B1 LYS 30 HE3 0.07 0.01 -0.06 -0.04 2.99 2.96 1ud9B1 PRO 31 HA 0.19 0.21 0.39 -0.51 4.44 4.71 1ud9B1 PRO 31 HB2 0.07 -0.07 0.04 -0.04 2.28 2.28 1ud9B1 PRO 31 HB3 0.08 0.11 0.11 -0.04 2.02 2.28 1ud9B1 PRO 31 HG2 0.05 0.01 0.04 -0.04 2.03 2.09 1ud9B1 PRO 31 HG3 0.06 0.16 -0.29 -0.04 2.03 1.92 1ud9B1 PRO 31 HD2 0.07 0.04 0.15 -0.04 3.68 3.90 1ud9B1 PRO 31 HD3 0.07 0.08 -0.01 -0.04 3.65 3.75 1ud9B1 GLU 32 H 0.08 0.05 -0.27 -0.55 8.60 7.92 1ud9B1 GLU 32 HA 0.02 0.16 0.69 -0.75 4.29 4.40 1ud9B1 GLU 32 HB2 0.03 0.02 -0.06 -0.04 2.09 2.04 1ud9B1 GLU 32 HB3 0.01 -0.03 0.09 -0.04 1.99 2.02 1ud9B1 GLU 32 HG2 0.03 0.01 -0.00 -0.04 2.34 2.33 1ud9B1 GLU 32 HG3 0.03 0.03 -0.03 -0.04 2.34 2.34 1ud9B1 GLY 33 H 0.10 0.41 -0.20 -0.55 8.43 8.19 1ud9B1 GLY 33 HA2 -0.37 0.05 0.26 -0.51 4.01 3.44 1ud9B1 GLY 33 HA3 -0.05 0.06 0.68 -0.51 4.01 4.19 1ud9B1 ILE 34 H 0.11 0.68 0.27 -0.55 8.25 8.76 1ud9B1 ILE 34 HA 0.15 0.27 1.01 -0.75 4.18 4.86 1ud9B1 ILE 34 HB 0.14 -0.05 0.11 -0.04 1.89 2.05 1ud9B1 ILE 34 HG12 0.06 0.01 -0.10 -0.04 1.49 1.42 1ud9B1 ILE 34 HG13 0.10 -0.01 -0.10 -0.04 1.21 1.16 1ud9B1 ILE 34 HG23 0.10 -0.00 -0.24 -0.04 0.93 0.75 1ud9B1 ILE 34 HD13 -0.13 -0.01 -0.10 -0.04 0.88 0.60 1ud9B1 GLN 35 H 0.17 0.61 0.36 -0.55 8.47 9.06 1ud9B1 GLN 35 HA 0.13 0.35 1.03 -0.75 4.36 5.11 1ud9B1 GLN 35 HB2 0.10 -0.04 0.12 -0.04 2.15 2.29 1ud9B1 GLN 35 HB3 0.08 0.02 0.08 -0.04 2.02 2.16 1ud9B1 GLN 35 HG2 0.07 0.04 -0.00 -0.04 2.40 2.47 1ud9B1 GLN 35 HG3 0.08 -0.05 -0.32 -0.04 2.39 2.06 1ud9B1 GLN 35 HE21 0.04 -0.02 -0.04 -0.04 6.97 6.91 1ud9B1 GLN 35 HE22 0.05 0.03 -0.03 -0.04 7.69 7.70 1ud9B1 LEU 36 H 0.11 0.54 0.41 -0.55 8.37 8.89 1ud9B1 LEU 36 HA 0.07 0.22 0.81 -0.75 4.35 4.70 1ud9B1 LEU 36 HB2 0.13 0.02 -0.04 -0.04 1.64 1.71 1ud9B1 LEU 36 HB3 0.09 -0.10 -0.00 -0.04 1.64 1.59 1ud9B1 LEU 36 HG -0.10 0.11 0.09 -0.04 1.64 1.70 1ud9B1 LEU 36 HD13 -0.56 -0.03 -0.28 -0.04 0.93 0.01 1ud9B1 LEU 36 HD23 -0.04 -0.02 -0.40 -0.04 0.89 0.39 1ud9B1 VAL 37 H -0.00 0.32 0.29 -0.55 8.24 8.30 1ud9B1 VAL 37 HA 0.02 0.33 0.90 -0.75 4.13 4.63 1ud9B1 VAL 37 HB 0.02 0.01 0.11 -0.04 2.12 2.22 1ud9B1 VAL 37 HG13 0.00 -0.01 0.05 -0.04 0.97 0.97 1ud9B1 VAL 37 HG23 -0.01 -0.00 -0.08 -0.04 0.95 0.82 1ud9B1 ALA 38 H 0.00 0.66 0.39 -0.55 8.40 8.91 1ud9B1 ALA 38 HA -0.04 0.16 0.91 -0.75 4.34 4.62 1ud9B1 ALA 38 HB3 -0.04 -0.00 -0.01 -0.04 1.41 1.31 1ud9B1 ILE 39 H -0.01 0.27 0.22 -0.55 8.25 8.19 1ud9B1 ILE 39 HA 0.03 0.23 1.16 -0.75 4.18 4.84 1ud9B1 ILE 39 HB -0.05 -0.04 -0.08 -0.04 1.89 1.69 1ud9B1 ILE 39 HG12 0.11 0.12 0.04 -0.04 1.49 1.72 1ud9B1 ILE 39 HG13 0.02 0.14 0.10 -0.04 1.21 1.42 1ud9B1 ILE 39 HG23 -0.06 0.01 0.02 -0.04 0.93 0.86 1ud9B1 ILE 39 HD13 -0.22 -0.00 -0.05 -0.04 0.88 0.56 1ud9B1 ASP 40 H 0.09 0.45 0.35 -0.55 8.40 8.74 1ud9B1 ASP 40 HA 0.06 0.37 0.72 -0.75 4.63 5.02 1ud9B1 ASP 40 HB2 0.09 0.01 0.31 -0.04 2.71 3.08 1ud9B1 ASP 40 HB3 0.11 0.09 0.24 -0.04 2.70 3.09 1ud9B1 LYS 41 H 0.04 0.25 0.27 -0.55 8.42 8.43 1ud9B1 LYS 41 HA 0.02 0.13 0.46 -0.75 4.32 4.17 1ud9B1 LYS 41 HB2 0.00 -0.03 0.21 -0.04 1.87 2.01 1ud9B1 LYS 41 HB3 -0.03 0.03 0.11 -0.04 1.79 1.86 1ud9B1 LYS 41 HG2 -0.00 0.03 0.13 -0.04 1.46 1.57 1ud9B1 LYS 41 HG3 0.01 0.04 0.21 -0.04 1.46 1.68 1ud9B1 LYS 41 HD2 -0.01 0.01 0.09 -0.04 1.69 1.75 1ud9B1 LYS 41 HD3 -0.01 -0.00 0.07 -0.04 1.68 1.70 1ud9B1 LYS 41 HE2 -0.01 0.00 0.07 -0.04 2.99 3.01 1ud9B1 LYS 41 HE3 -0.01 -0.02 0.10 -0.04 2.99 3.02 1ud9B1 ALA 42 H 0.05 0.01 -0.17 -0.55 8.40 7.75 1ud9B1 ALA 42 HA -0.08 0.17 0.38 -0.75 4.34 4.05 1ud9B1 ALA 42 HB3 0.05 -0.01 0.08 -0.04 1.41 1.49 1ud9B1 HIS 43 H 0.18 0.41 -0.44 -0.55 8.41 8.01 1ud9B1 HIS 43 HA 0.01 0.04 0.27 -0.75 4.63 4.20 1ud9B1 HIS 43 HB2 0.00 0.15 0.15 -0.04 3.26 3.52 1ud9B1 HIS 43 HB3 -0.00 -0.04 0.19 -0.04 3.20 3.30 1ud9B1 HIS 43 HD2 -0.00 -0.03 -0.00 -0.04 6.97 6.89 1ud9B1 HIS 43 HE1 -0.00 -0.04 0.00 -0.04 7.75 7.67 1ud9B1 ILE 44 H 0.11 -0.10 -0.05 -0.55 8.25 7.66 1ud9B1 ILE 44 HA 0.00 0.20 0.72 -0.75 4.18 4.35 1ud9B1 ILE 44 HB 0.08 -0.08 0.04 -0.04 1.89 1.90 1ud9B1 ILE 44 HG12 0.04 0.03 -0.35 -0.04 1.49 1.17 1ud9B1 ILE 44 HG13 -0.02 -0.03 -0.04 -0.04 1.21 1.08 1ud9B1 ILE 44 HG23 -0.33 0.00 -0.01 -0.04 0.93 0.55 1ud9B1 ILE 44 HD13 -0.02 0.05 -0.06 -0.04 0.88 0.81 1ud9B1 SER 45 H 0.09 -0.03 0.22 -0.55 8.46 8.19 1ud9B1 SER 45 HA -0.11 0.42 1.08 -0.75 4.49 5.12 1ud9B1 SER 45 HB2 0.03 0.10 0.13 -0.04 3.95 4.16 1ud9B1 SER 45 HB3 0.18 -0.02 -0.07 -0.04 3.93 3.98 1ud9B1 LEU 46 H -0.26 0.55 0.42 -0.55 8.37 8.53 1ud9B1 LEU 46 HA 0.03 0.24 1.15 -0.75 4.35 5.01 1ud9B1 LEU 46 HB2 -0.03 -0.01 -0.22 -0.04 1.64 1.34 1ud9B1 LEU 46 HB3 -0.07 -0.03 0.00 -0.04 1.64 1.50 1ud9B1 LEU 46 HG -0.01 0.13 -0.01 -0.04 1.64 1.71 1ud9B1 LEU 46 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.73 1ud9B1 LEU 46 HD23 -0.00 -0.01 -0.46 -0.04 0.89 0.37 1ud9B1 ILE 47 H 0.05 0.69 0.44 -0.55 8.25 8.88 1ud9B1 ILE 47 HA 0.15 0.34 1.22 -0.75 4.18 5.14 1ud9B1 ILE 47 HB 0.08 -0.05 0.12 -0.04 1.89 1.99 1ud9B1 ILE 47 HG12 0.30 0.05 0.02 -0.04 1.49 1.83 1ud9B1 ILE 47 HG13 0.31 -0.07 -0.29 -0.04 1.21 1.11 1ud9B1 ILE 47 HG23 0.09 -0.00 -0.18 -0.04 0.93 0.79 1ud9B1 ILE 47 HD13 0.06 0.00 -0.18 -0.04 0.88 0.72 1ud9B1 LYS 48 H 0.10 0.68 0.41 -0.55 8.42 9.05 1ud9B1 LYS 48 HA 0.05 0.29 1.13 -0.75 4.32 5.03 1ud9B1 LYS 48 HB2 0.04 -0.02 -0.02 -0.04 1.87 1.82 1ud9B1 LYS 48 HB3 0.06 -0.06 0.11 -0.04 1.79 1.86 1ud9B1 LYS 48 HG2 0.06 0.01 -0.19 -0.04 1.46 1.29 1ud9B1 LYS 48 HG3 0.05 0.09 0.14 -0.04 1.46 1.69 1ud9B1 LYS 48 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 1ud9B1 LYS 48 HD3 0.04 -0.03 -0.07 -0.04 1.68 1.58 1ud9B1 LYS 48 HE2 0.04 0.02 -0.08 -0.04 2.99 2.93 1ud9B1 LYS 48 HE3 0.03 -0.00 -0.04 -0.04 2.99 2.94 1ud9B1 ILE 49 H 0.08 0.70 0.43 -0.55 8.25 8.91 1ud9B1 ILE 49 HA 0.09 0.27 1.17 -0.75 4.18 4.95 1ud9B1 ILE 49 HB 0.15 -0.06 0.08 -0.04 1.89 2.02 1ud9B1 ILE 49 HG12 0.09 0.03 -0.09 -0.04 1.49 1.48 1ud9B1 ILE 49 HG13 0.08 -0.09 -0.55 -0.04 1.21 0.61 1ud9B1 ILE 49 HG23 0.15 0.00 -0.20 -0.04 0.93 0.84 1ud9B1 ILE 49 HD13 0.11 -0.01 -0.15 -0.04 0.88 0.79 1ud9B1 GLU 50 H 0.07 0.63 0.32 -0.55 8.60 9.08 1ud9B1 GLU 50 HA 0.08 0.18 0.91 -0.75 4.29 4.71 1ud9B1 GLU 50 HB2 0.05 0.01 0.23 -0.04 2.09 2.34 1ud9B1 GLU 50 HB3 0.05 0.00 0.06 -0.04 1.99 2.06 1ud9B1 GLU 50 HG2 0.05 0.00 -0.00 -0.04 2.34 2.35 1ud9B1 GLU 50 HG3 0.06 -0.05 -0.49 -0.04 2.34 1.83 1ud9B1 LEU 51 H 0.10 0.85 0.20 -0.55 8.37 8.97 1ud9B1 LEU 51 HA 0.02 0.14 0.92 -0.75 4.35 4.67 1ud9B1 LEU 51 HB2 0.22 -0.10 0.22 -0.04 1.64 1.94 1ud9B1 LEU 51 HB3 0.08 0.03 0.04 -0.04 1.64 1.74 1ud9B1 LEU 51 HG 0.09 -0.02 -0.28 -0.04 1.64 1.39 1ud9B1 LEU 51 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.75 1ud9B1 LEU 51 HD23 -0.06 0.04 -0.09 -0.04 0.89 0.73 1ud9B1 PRO 52 HA -0.02 0.17 0.59 -0.51 4.44 4.68 1ud9B1 PRO 52 HB2 -0.01 -0.03 -0.01 -0.04 2.28 2.20 1ud9B1 PRO 52 HB3 -0.01 0.04 0.13 -0.04 2.02 2.14 1ud9B1 PRO 52 HG2 0.01 0.15 -0.03 -0.04 2.03 2.11 1ud9B1 PRO 52 HG3 0.01 0.01 -0.02 -0.04 2.03 2.00 1ud9B1 PRO 52 HD2 -0.01 0.04 -0.09 -0.04 3.68 3.58 1ud9B1 PRO 52 HD3 0.02 0.29 -0.14 -0.04 3.65 3.77 1ud9B1 LYS 53 H -0.17 0.61 0.26 -0.55 8.42 8.57 1ud9B1 LYS 53 HA -0.67 0.02 0.21 -0.75 4.32 3.13 1ud9B1 LYS 53 HB2 -0.35 0.02 0.07 -0.04 1.87 1.56 1ud9B1 LYS 53 HB3 -0.61 0.07 -0.12 -0.04 1.79 1.09 1ud9B1 LYS 53 HG2 -0.09 0.03 0.17 -0.04 1.46 1.54 1ud9B1 LYS 53 HG3 -0.05 -0.03 -0.05 -0.04 1.46 1.29 1ud9B1 LYS 53 HD2 0.05 0.00 0.05 -0.04 1.69 1.75 1ud9B1 LYS 53 HD3 0.01 0.19 0.16 -0.04 1.68 1.99 1ud9B1 LYS 53 HE2 0.01 -0.03 0.06 -0.04 2.99 2.99 1ud9B1 LYS 53 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 1ud9B1 GLU 54 H -0.02 0.07 -0.27 -0.55 8.60 7.83 1ud9B1 GLU 54 HA 0.04 0.10 0.33 -0.75 4.29 4.01 1ud9B1 GLU 54 HB2 0.00 0.12 0.06 -0.04 2.09 2.23 1ud9B1 GLU 54 HB3 0.01 -0.04 0.08 -0.04 1.99 2.00 1ud9B1 GLU 54 HG2 0.01 -0.02 0.04 -0.04 2.34 2.32 1ud9B1 GLU 54 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 1ud9B1 MET 55 H 0.01 0.56 -0.34 -0.55 8.47 8.16 1ud9B1 MET 55 HA -0.04 0.06 0.55 -0.75 4.52 4.33 1ud9B1 MET 55 HB2 -0.09 -0.03 0.14 -0.04 2.15 2.13 1ud9B1 MET 55 HB3 -0.08 0.01 0.06 -0.04 2.03 1.97 1ud9B1 MET 55 HG2 -0.41 0.33 -0.09 -0.04 2.63 2.42 1ud9B1 MET 55 HG3 -0.85 -0.13 -0.17 -0.04 2.56 1.37 1ud9B1 MET 55 HE3 -0.08 -0.02 0.01 -0.04 2.10 1.97 1ud9B1 PHE 56 H 0.24 0.51 -0.32 -0.55 8.34 8.22 1ud9B1 PHE 56 HA 0.19 -0.00 0.94 -0.75 4.62 4.98 1ud9B1 PHE 56 HB2 0.17 0.12 -0.03 -0.04 3.15 3.37 1ud9B1 PHE 56 HB3 0.19 0.14 0.02 -0.04 3.06 3.37 1ud9B1 PHE 56 HD2 0.04 0.06 -0.16 -0.04 7.28 7.18 1ud9B1 PHE 56 HE2 -0.11 0.05 -0.20 -0.04 7.38 7.07 1ud9B1 PHE 56 HZ -0.12 -0.04 -0.08 -0.04 7.32 7.03 1ud9B1 LYS 57 H 0.16 0.19 0.31 -0.55 8.42 8.53 1ud9B1 LYS 57 HA 0.06 0.06 0.40 -0.75 4.32 4.09 1ud9B1 LYS 57 HB2 0.07 -0.02 0.02 -0.04 1.87 1.91 1ud9B1 LYS 57 HB3 0.04 -0.01 -0.03 -0.04 1.79 1.75 1ud9B1 LYS 57 HG2 -0.02 0.04 0.03 -0.04 1.46 1.47 1ud9B1 LYS 57 HG3 -0.03 -0.10 0.00 -0.04 1.46 1.29 1ud9B1 LYS 57 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.56 1ud9B1 LYS 57 HD3 -0.02 -0.04 -0.13 -0.04 1.68 1.44 1ud9B1 LYS 57 HE2 0.02 0.02 -0.06 -0.04 2.99 2.92 1ud9B1 LYS 57 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1ud9B1 GLU 58 H 0.18 0.33 0.13 -0.55 8.60 8.70 1ud9B1 GLU 58 HA 0.12 0.20 0.61 -0.75 4.29 4.46 1ud9B1 GLU 58 HB2 0.05 -0.15 0.03 -0.04 2.09 1.98 1ud9B1 GLU 58 HB3 0.12 0.07 -0.04 -0.04 1.99 2.10 1ud9B1 GLU 58 HG2 0.08 0.08 0.02 -0.04 2.34 2.48 1ud9B1 GLU 58 HG3 0.07 -0.05 -0.41 -0.04 2.34 1.91 1ud9B1 TYR 59 H 0.15 0.22 -0.04 -0.55 8.29 8.06 1ud9B1 TYR 59 HA -0.13 0.10 0.68 -0.75 4.56 4.45 1ud9B1 TYR 59 HB2 0.03 0.07 -0.17 -0.04 3.06 2.95 1ud9B1 TYR 59 HB3 0.01 0.01 0.17 -0.04 2.98 3.12 1ud9B1 TYR 59 HD2 -0.53 0.00 -0.00 -0.04 7.15 6.57 1ud9B1 TYR 59 HE2 -0.42 0.06 -0.10 -0.04 6.85 6.35 1ud9B1 ASP 60 H -0.20 0.75 0.13 -0.55 8.40 8.54 1ud9B1 ASP 60 HA -0.03 0.11 0.80 -0.75 4.63 4.75 1ud9B1 ASP 60 HB2 0.00 0.05 0.29 -0.04 2.71 3.01 1ud9B1 ASP 60 HB3 -0.03 0.00 0.10 -0.04 2.70 2.74 1ud9B1 VAL 61 H -0.07 0.29 -0.09 -0.55 8.24 7.82 1ud9B1 VAL 61 HA -0.13 0.23 0.78 -0.75 4.13 4.25 1ud9B1 VAL 61 HB -0.12 0.02 -0.09 -0.04 2.12 1.90 1ud9B1 VAL 61 HG13 -0.03 -0.01 -0.39 -0.04 0.97 0.50 1ud9B1 VAL 61 HG23 -0.78 -0.04 -0.40 -0.04 0.95 -0.31 1ud9B1 PRO 62 HA 0.02 0.06 0.46 -0.51 4.44 4.47 1ud9B1 PRO 62 HB2 0.01 0.03 -0.00 -0.04 2.28 2.28 1ud9B1 PRO 62 HB3 0.01 -0.01 0.08 -0.04 2.02 2.05 1ud9B1 PRO 62 HG2 -0.01 0.07 0.03 -0.04 2.03 2.08 1ud9B1 PRO 62 HG3 -0.02 -0.01 -0.02 -0.04 2.03 1.94 1ud9B1 PRO 62 HD2 -0.01 0.14 0.15 -0.04 3.68 3.92 1ud9B1 PRO 62 HD3 -0.05 0.25 -0.04 -0.04 3.65 3.77 1ud9B1 GLU 63 H 0.02 0.26 -0.08 -0.55 8.60 8.26 1ud9B1 GLU 63 HA 0.04 0.13 0.89 -0.75 4.29 4.60 1ud9B1 GLU 63 HB2 0.05 0.05 -0.05 -0.04 2.09 2.10 1ud9B1 GLU 63 HB3 0.04 0.01 0.04 -0.04 1.99 2.04 1ud9B1 GLU 63 HG2 0.02 -0.08 -0.41 -0.04 2.34 1.83 1ud9B1 GLU 63 HG3 0.03 -0.00 -0.07 -0.04 2.34 2.26 1ud9B1 GLU 64 H 0.05 0.04 0.14 -0.55 8.60 8.28 1ud9B1 GLU 64 HA 0.09 0.28 0.52 -0.75 4.29 4.43 1ud9B1 GLU 64 HB2 0.05 -0.02 -0.11 -0.04 2.09 1.98 1ud9B1 GLU 64 HB3 0.07 -0.02 0.04 -0.04 1.99 2.05 1ud9B1 GLU 64 HG2 0.04 -0.04 0.17 -0.04 2.34 2.47 1ud9B1 GLU 64 HG3 0.03 -0.01 0.09 -0.04 2.34 2.41 1ud9B1 PHE 65 H 0.19 0.72 0.34 -0.55 8.34 9.03 1ud9B1 PHE 65 HA 0.03 0.10 0.76 -0.75 4.62 4.76 1ud9B1 PHE 65 HB2 -0.02 0.12 -0.05 -0.04 3.15 3.16 1ud9B1 PHE 65 HB3 0.00 -0.08 0.13 -0.04 3.06 3.07 1ud9B1 PHE 65 HD2 0.03 -0.03 -0.27 -0.04 7.28 6.98 1ud9B1 PHE 65 HE2 -0.04 -0.07 -0.27 -0.04 7.38 6.97 1ud9B1 PHE 65 HZ -0.05 0.03 -0.12 -0.04 7.32 7.14 1ud9B1 LYS 66 H -0.33 0.19 0.08 -0.55 8.42 7.81 1ud9B1 LYS 66 HA 0.14 0.14 0.89 -0.75 4.32 4.74 1ud9B1 LYS 66 HB2 -0.09 -0.00 0.16 -0.04 1.87 1.90 1ud9B1 LYS 66 HB3 0.03 0.03 -0.01 -0.04 1.79 1.79 1ud9B1 LYS 66 HG2 0.04 -0.00 -0.08 -0.04 1.46 1.38 1ud9B1 LYS 66 HG3 -0.03 -0.02 -0.07 -0.04 1.46 1.30 1ud9B1 LYS 66 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1ud9B1 LYS 66 HD3 0.02 0.04 -0.02 -0.04 1.68 1.68 1ud9B1 LYS 66 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.91 1ud9B1 LYS 66 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.89 1ud9B1 PHE 67 H 0.43 0.75 0.29 -0.55 8.34 9.26 1ud9B1 PHE 67 HA 0.29 0.17 0.80 -0.75 4.62 5.13 1ud9B1 PHE 67 HB2 0.48 0.02 -0.06 -0.04 3.15 3.56 1ud9B1 PHE 67 HB3 0.39 -0.02 0.23 -0.04 3.06 3.63 1ud9B1 PHE 67 HD2 0.21 0.04 -0.07 -0.04 7.28 7.42 1ud9B1 PHE 67 HE2 0.07 0.01 -0.16 -0.04 7.38 7.26 1ud9B1 PHE 67 HZ 0.03 -0.03 -0.13 -0.04 7.32 7.15 1ud9B1 GLY 68 H 0.31 0.30 0.13 -0.55 8.43 8.62 1ud9B1 GLY 68 HA2 -0.01 0.20 1.01 -0.51 4.01 4.70 1ud9B1 GLY 68 HA3 0.05 0.21 0.35 -0.51 4.01 4.11 1ud9B1 PHE 69 H -0.50 0.67 0.34 -0.55 8.34 8.30 1ud9B1 PHE 69 HA 0.00 0.16 0.80 -0.75 4.62 4.83 1ud9B1 PHE 69 HB2 -0.04 -0.04 0.01 -0.04 3.15 3.03 1ud9B1 PHE 69 HB3 -0.46 0.10 -0.31 -0.04 3.06 2.36 1ud9B1 PHE 69 HD2 -0.40 0.10 -0.42 -0.04 7.28 6.52 1ud9B1 PHE 69 HE2 -0.51 -0.01 -0.27 -0.04 7.38 6.55 1ud9B1 PHE 69 HZ -0.64 -0.00 -0.24 -0.04 7.32 6.40 1ud9B1 ASN 70 H 0.20 0.19 0.18 -0.55 8.53 8.55 1ud9B1 ASN 70 HA -0.07 0.28 0.85 -0.75 4.76 5.07 1ud9B1 ASN 70 HB2 0.03 0.07 0.15 -0.04 2.88 3.10 1ud9B1 ASN 70 HB3 0.17 -0.05 0.24 -0.04 2.79 3.11 1ud9B1 ASN 70 HD21 0.01 0.01 0.06 -0.04 7.03 7.06 1ud9B1 ASN 70 HD22 -0.01 0.04 0.06 -0.04 7.74 7.79 1ud9B1 THR 71 H -0.09 0.64 0.17 -0.55 8.28 8.46 1ud9B1 THR 71 HA 0.25 0.05 0.29 -0.75 4.39 4.23 1ud9B1 THR 71 HB 0.03 0.01 -0.11 -0.04 4.32 4.21 1ud9B1 THR 71 HG23 -0.21 0.00 -0.34 -0.04 1.22 0.63 1ud9B1 GLN 72 H 0.04 0.19 0.03 -0.55 8.47 8.18 1ud9B1 GLN 72 HA 0.03 0.14 0.44 -0.75 4.36 4.22 1ud9B1 GLN 72 HB2 0.05 -0.03 0.09 -0.04 2.15 2.22 1ud9B1 GLN 72 HB3 0.05 0.03 -0.04 -0.04 2.02 2.01 1ud9B1 GLN 72 HG2 0.01 0.04 0.03 -0.04 2.40 2.44 1ud9B1 GLN 72 HG3 0.01 0.03 0.06 -0.04 2.39 2.46 1ud9B1 GLN 72 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.92 1ud9B1 GLN 72 HE22 -0.00 0.06 0.03 -0.04 7.69 7.73 1ud9B1 TYR 73 H 0.20 0.08 -0.30 -0.55 8.29 7.72 1ud9B1 TYR 73 HA 0.02 0.09 0.47 -0.75 4.56 4.39 1ud9B1 TYR 73 HB2 0.04 -0.02 0.11 -0.04 3.06 3.15 1ud9B1 TYR 73 HB3 0.08 0.07 0.13 -0.04 2.98 3.22 1ud9B1 TYR 73 HD2 0.07 -0.01 0.02 -0.04 7.15 7.19 1ud9B1 TYR 73 HE2 0.08 0.08 0.06 -0.04 6.85 7.03 1ud9B1 MET 74 H 0.18 0.48 -0.10 -0.55 8.47 8.48 1ud9B1 MET 74 HA -0.13 0.02 0.33 -0.75 4.52 3.98 1ud9B1 MET 74 HB2 0.09 -0.02 0.02 -0.04 2.15 2.21 1ud9B1 MET 74 HB3 0.17 0.12 0.09 -0.04 2.03 2.37 1ud9B1 MET 74 HG2 -0.12 -0.01 -0.15 -0.04 2.63 2.32 1ud9B1 MET 74 HG3 -0.06 0.00 -0.41 -0.04 2.56 2.05 1ud9B1 MET 74 HE3 -0.33 0.00 -0.13 -0.04 2.10 1.60 1ud9B1 SER 75 H 0.02 0.48 -0.30 -0.55 8.46 8.11 1ud9B1 SER 75 HA -0.05 0.01 0.31 -0.75 4.49 4.01 1ud9B1 SER 75 HB2 0.01 0.05 -0.02 -0.04 3.95 3.95 1ud9B1 SER 75 HB3 -0.00 0.05 0.09 -0.04 3.93 4.02 1ud9B1 LYS 76 H -0.07 0.45 -0.28 -0.55 8.42 7.97 1ud9B1 LYS 76 HA -0.07 0.05 0.53 -0.75 4.32 4.07 1ud9B1 LYS 76 HB2 -0.08 0.07 0.16 -0.04 1.87 1.98 1ud9B1 LYS 76 HB3 -0.06 -0.06 0.00 -0.04 1.79 1.64 1ud9B1 LYS 76 HG2 -0.00 0.11 0.06 -0.04 1.46 1.59 1ud9B1 LYS 76 HG3 0.02 -0.06 0.02 -0.04 1.46 1.40 1ud9B1 LYS 76 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.64 1ud9B1 LYS 76 HD3 -0.03 0.01 0.00 -0.04 1.68 1.63 1ud9B1 LYS 76 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.92 1ud9B1 LYS 76 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1ud9B1 LEU 77 H -0.31 0.48 -0.17 -0.55 8.37 7.83 1ud9B1 LEU 77 HA -0.38 0.01 0.51 -0.75 4.35 3.74 1ud9B1 LEU 77 HB2 -0.42 0.14 0.12 -0.04 1.64 1.44 1ud9B1 LEU 77 HB3 -0.89 -0.07 0.03 -0.04 1.64 0.68 1ud9B1 LEU 77 HG -0.80 0.19 0.03 -0.04 1.64 1.01 1ud9B1 LEU 77 HD13 -0.23 -0.02 -0.08 -0.04 0.93 0.56 1ud9B1 LEU 77 HD23 -0.22 -0.02 0.02 -0.04 0.89 0.63 1ud9B1 LEU 78 H -0.22 0.45 -0.33 -0.55 8.37 7.72 1ud9B1 LEU 78 HA -0.25 0.05 0.48 -0.75 4.35 3.88 1ud9B1 LEU 78 HB2 -0.11 0.13 0.02 -0.04 1.64 1.64 1ud9B1 LEU 78 HB3 -0.09 -0.08 0.10 -0.04 1.64 1.53 1ud9B1 LEU 78 HG -0.20 0.18 -0.04 -0.04 1.64 1.54 1ud9B1 LEU 78 HD13 -0.06 -0.03 -0.17 -0.04 0.93 0.63 1ud9B1 LEU 78 HD23 -0.17 -0.02 -0.14 -0.04 0.89 0.53 1ud9B1 LYS 79 H -0.13 0.36 -0.57 -0.55 8.42 7.53 1ud9B1 LYS 79 HA -0.05 0.07 0.31 -0.75 4.32 3.90 1ud9B1 LYS 79 HB2 -0.06 0.08 0.16 -0.04 1.87 2.01 1ud9B1 LYS 79 HB3 -0.04 -0.02 0.08 -0.04 1.79 1.76 1ud9B1 LYS 79 HG2 -0.02 -0.04 -0.13 -0.04 1.46 1.22 1ud9B1 LYS 79 HG3 -0.03 -0.01 0.02 -0.04 1.46 1.40 1ud9B1 LYS 79 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 1ud9B1 LYS 79 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.62 1ud9B1 LYS 79 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.88 1ud9B1 LYS 79 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 1ud9B1 ALA 80 H -0.04 0.18 -0.20 -0.55 8.40 7.78 1ud9B1 ALA 80 HA -0.01 0.13 0.43 -0.75 4.34 4.13 1ud9B1 ALA 80 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 1ud9B1 ALA 81 H -0.04 0.42 -0.60 -0.55 8.40 7.63 1ud9B1 ALA 81 HA 0.00 -0.03 0.43 -0.75 4.34 3.99 1ud9B1 ALA 81 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 1ud9B1 LYS 82 H -0.00 0.24 0.24 -0.55 8.42 8.35 1ud9B1 LYS 82 HA -0.01 0.27 0.93 -0.75 4.32 4.75 1ud9B1 LYS 82 HB2 -0.00 -0.01 0.05 -0.04 1.87 1.87 1ud9B1 LYS 82 HB3 -0.01 -0.05 0.06 -0.04 1.79 1.75 1ud9B1 LYS 82 HG2 -0.01 0.03 -0.12 -0.04 1.46 1.31 1ud9B1 LYS 82 HG3 -0.01 0.05 -0.41 -0.04 1.46 1.05 1ud9B1 LYS 82 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.62 1ud9B1 LYS 82 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.55 1ud9B1 LYS 82 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.88 1ud9B1 LYS 82 HE3 -0.01 0.11 -0.04 -0.04 2.99 3.01 1ud9B1 ARG 83 H -0.00 0.07 0.05 -0.55 8.46 8.02 1ud9B1 ARG 83 HA -0.01 0.25 0.99 -0.75 4.34 4.82 1ud9B1 ARG 83 HB2 -0.00 -0.03 0.01 -0.04 1.90 1.84 1ud9B1 ARG 83 HB3 -0.01 0.04 0.05 -0.04 1.80 1.85 1ud9B1 ARG 83 HG2 -0.00 0.05 -0.03 -0.04 1.67 1.65 1ud9B1 ARG 83 HG3 -0.00 -0.03 -0.14 -0.04 1.67 1.45 1ud9B1 ARG 83 HD2 -0.00 0.02 0.01 -0.04 3.22 3.21 1ud9B1 ARG 83 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.18 1ud9B1 LYS 84 H -0.01 0.15 0.14 -0.55 8.42 8.14 1ud9B1 LYS 84 HA -0.01 -0.08 0.46 -0.75 4.32 3.93 1ud9B1 LYS 84 HB2 -0.02 0.02 0.14 -0.04 1.87 1.97 1ud9B1 LYS 84 HB3 -0.02 0.01 0.17 -0.04 1.79 1.91 1ud9B1 LYS 84 HG2 -0.04 0.08 -0.12 -0.04 1.46 1.33 1ud9B1 LYS 84 HG3 -0.05 -0.07 0.06 -0.04 1.46 1.36 1ud9B1 LYS 84 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 1ud9B1 LYS 84 HD3 -0.04 -0.01 -0.00 -0.04 1.68 1.59 1ud9B1 LYS 84 HE2 -0.09 0.08 -0.06 -0.04 2.99 2.88 1ud9B1 LYS 84 HE3 -0.06 -0.02 -0.04 -0.04 2.99 2.82 1ud9B1 GLU 85 H -0.01 0.14 0.38 -0.55 8.60 8.57 1ud9B1 GLU 85 HA -0.01 0.15 0.76 -0.75 4.29 4.44 1ud9B1 GLU 85 HB2 0.01 0.02 0.01 -0.04 2.09 2.09 1ud9B1 GLU 85 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.93 1ud9B1 GLU 85 HG2 0.01 0.00 0.02 -0.04 2.34 2.33 1ud9B1 GLU 85 HG3 0.01 0.10 -0.29 -0.04 2.34 2.11 1ud9B1 GLU 86 H -0.01 0.08 0.19 -0.55 8.60 8.31 1ud9B1 GLU 86 HA -0.03 0.21 0.51 -0.75 4.29 4.23 1ud9B1 GLU 86 HB2 -0.00 -0.10 0.07 -0.04 2.09 2.02 1ud9B1 GLU 86 HB3 -0.00 0.08 -0.01 -0.04 1.99 2.02 1ud9B1 GLU 86 HG2 -0.05 0.03 -0.01 -0.04 2.34 2.26 1ud9B1 GLU 86 HG3 -0.03 -0.05 0.06 -0.04 2.34 2.29 1ud9B1 ILE 87 H 0.07 0.56 0.34 -0.55 8.25 8.67 1ud9B1 ILE 87 HA 0.04 0.30 0.97 -0.75 4.18 4.74 1ud9B1 ILE 87 HB 0.05 -0.02 0.01 -0.04 1.89 1.89 1ud9B1 ILE 87 HG12 0.02 -0.02 -0.39 -0.04 1.49 1.06 1ud9B1 ILE 87 HG13 0.04 0.08 -0.02 -0.04 1.21 1.27 1ud9B1 ILE 87 HG23 0.13 -0.02 0.00 -0.04 0.93 1.00 1ud9B1 ILE 87 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 1ud9B1 ILE 88 H 0.01 0.84 0.34 -0.55 8.25 8.88 1ud9B1 ILE 88 HA -0.09 0.27 1.10 -0.75 4.18 4.70 1ud9B1 ILE 88 HB -0.04 -0.05 0.12 -0.04 1.89 1.88 1ud9B1 ILE 88 HG12 -0.05 0.01 -0.09 -0.04 1.49 1.32 1ud9B1 ILE 88 HG13 -0.02 -0.11 -0.22 -0.04 1.21 0.82 1ud9B1 ILE 88 HG23 -0.21 0.01 -0.20 -0.04 0.93 0.49 1ud9B1 ILE 88 HD13 0.00 -0.00 -0.15 -0.04 0.88 0.69 1ud9B1 ILE 89 H -0.18 0.77 0.32 -0.55 8.25 8.61 1ud9B1 ILE 89 HA -0.13 0.27 0.94 -0.75 4.18 4.51 1ud9B1 ILE 89 HB -0.19 -0.05 0.08 -0.04 1.89 1.69 1ud9B1 ILE 89 HG12 -0.07 0.04 -0.13 -0.04 1.49 1.29 1ud9B1 ILE 89 HG13 -0.05 -0.10 -0.42 -0.04 1.21 0.60 1ud9B1 ILE 89 HG23 -0.24 0.01 -0.18 -0.04 0.93 0.48 1ud9B1 ILE 89 HD13 -0.09 -0.01 -0.13 -0.04 0.88 0.60 1ud9B1 ASP 90 H -0.17 0.67 0.29 -0.55 8.40 8.65 1ud9B1 ASP 90 HA -0.18 0.35 1.03 -0.75 4.63 5.08 1ud9B1 ASP 90 HB2 -0.07 -0.07 -0.18 -0.04 2.71 2.35 1ud9B1 ASP 90 HB3 -0.07 -0.07 0.11 -0.04 2.70 2.63 1ud9B1 ALA 91 H -0.27 0.85 0.27 -0.55 8.40 8.70 1ud9B1 ALA 91 HA -0.22 0.13 1.11 -0.75 4.34 4.61 1ud9B1 ALA 91 HB3 -0.79 0.02 0.05 -0.04 1.41 0.66 1ud9B1 ASP 92 H -0.07 0.12 0.20 -0.55 8.40 8.10 1ud9B1 ASP 92 HA -0.04 0.22 0.72 -0.75 4.63 4.77 1ud9B1 ASP 92 HB2 -0.02 -0.04 0.08 -0.04 2.71 2.69 1ud9B1 ASP 92 HB3 -0.02 -0.02 0.11 -0.04 2.70 2.74 1ud9B1 SER 93 H 0.02 0.23 0.14 -0.55 8.46 8.31 1ud9B1 SER 93 HA 0.07 0.25 0.88 -0.75 4.49 4.93 1ud9B1 SER 93 HB2 0.04 0.04 0.10 -0.04 3.95 4.09 1ud9B1 SER 93 HB3 0.03 0.01 -0.17 -0.04 3.93 3.76 1ud9B1 PRO 94 HA 0.19 0.15 0.38 -0.51 4.44 4.65 1ud9B1 PRO 94 HB2 0.00 0.02 -0.00 -0.04 2.28 2.26 1ud9B1 PRO 94 HB3 -0.08 0.05 0.12 -0.04 2.02 2.07 1ud9B1 PRO 94 HG2 0.02 0.03 0.09 -0.04 2.03 2.13 1ud9B1 PRO 94 HG3 0.04 0.09 0.09 -0.04 2.03 2.20 1ud9B1 PRO 94 HD2 0.05 0.06 0.20 -0.04 3.68 3.94 1ud9B1 PRO 94 HD3 0.06 0.18 0.26 -0.04 3.65 4.12 1ud9B1 GLU 95 H 0.08 0.03 -0.30 -0.55 8.60 7.85 1ud9B1 GLU 95 HA 0.07 0.26 0.62 -0.75 4.29 4.50 1ud9B1 GLU 95 HB2 0.05 -0.02 0.03 -0.04 2.09 2.10 1ud9B1 GLU 95 HB3 0.05 -0.02 0.08 -0.04 1.99 2.06 1ud9B1 GLU 95 HG2 0.03 0.02 0.03 -0.04 2.34 2.38 1ud9B1 GLU 95 HG3 0.04 -0.01 -0.05 -0.04 2.34 2.27 1ud9B1 VAL 96 H 0.10 0.31 -0.15 -0.55 8.24 7.95 1ud9B1 VAL 96 HA 0.07 0.23 1.12 -0.75 4.13 4.80 1ud9B1 VAL 96 HB 0.02 -0.07 0.04 -0.04 2.12 2.07 1ud9B1 VAL 96 HG13 0.02 -0.01 -0.29 -0.04 0.97 0.65 1ud9B1 VAL 96 HG23 0.04 -0.03 -0.25 -0.04 0.95 0.67 1ud9B1 VAL 97 H -0.03 0.68 0.34 -0.55 8.24 8.67 1ud9B1 VAL 97 HA -0.29 0.20 0.91 -0.75 4.13 4.20 1ud9B1 VAL 97 HB -0.64 -0.04 0.08 -0.04 2.12 1.47 1ud9B1 VAL 97 HG13 -0.63 0.00 -0.22 -0.04 0.97 0.08 1ud9B1 VAL 97 HG23 -0.85 0.00 -0.15 -0.04 0.95 -0.09 1ud9B1 LYS 98 H -0.16 0.77 0.38 -0.55 8.42 8.86 1ud9B1 LYS 98 HA -0.00 0.31 0.93 -0.75 4.32 4.81 1ud9B1 LYS 98 HB2 -0.06 0.04 0.22 -0.04 1.87 2.02 1ud9B1 LYS 98 HB3 -0.03 -0.02 0.01 -0.04 1.79 1.71 1ud9B1 LYS 98 HG2 -0.01 -0.01 -0.11 -0.04 1.46 1.29 1ud9B1 LYS 98 HG3 -0.04 -0.04 -0.17 -0.04 1.46 1.17 1ud9B1 LYS 98 HD2 -0.03 -0.00 -0.05 -0.04 1.69 1.57 1ud9B1 LYS 98 HD3 -0.02 -0.04 -0.06 -0.04 1.68 1.52 1ud9B1 LYS 98 HE2 -0.06 0.04 -0.00 -0.04 2.99 2.92 1ud9B1 LYS 98 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.88 1ud9B1 LEU 99 H 0.09 0.69 0.38 -0.55 8.37 8.98 1ud9B1 LEU 99 HA 0.01 0.39 1.09 -0.75 4.35 5.09 1ud9B1 LEU 99 HB2 0.21 -0.05 0.12 -0.04 1.64 1.88 1ud9B1 LEU 99 HB3 0.09 -0.03 0.00 -0.04 1.64 1.66 1ud9B1 LEU 99 HG 0.07 0.04 -0.26 -0.04 1.64 1.45 1ud9B1 LEU 99 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.78 1ud9B1 LEU 99 HD23 -0.00 0.03 -0.12 -0.04 0.89 0.75 1ud9B1 THR 100 H 0.03 0.57 0.33 -0.55 8.28 8.65 1ud9B1 THR 100 HA 0.05 0.30 1.02 -0.75 4.39 5.01 1ud9B1 THR 100 HB -0.01 -0.09 -0.01 -0.04 4.32 4.17 1ud9B1 THR 100 HG23 -0.03 0.09 -0.10 -0.04 1.22 1.15 1ud9B1 LEU 101 H 0.07 0.33 0.16 -0.55 8.37 8.38 1ud9B1 LEU 101 HA 0.05 0.35 0.98 -0.75 4.35 4.98 1ud9B1 LEU 101 HB2 0.08 -0.03 0.01 -0.04 1.64 1.66 1ud9B1 LEU 101 HB3 0.05 -0.05 0.04 -0.04 1.64 1.64 1ud9B1 LEU 101 HG 0.27 0.07 -0.04 -0.04 1.64 1.90 1ud9B1 LEU 101 HD13 0.06 0.01 -0.06 -0.04 0.93 0.89 1ud9B1 LEU 101 HD23 0.07 -0.00 -0.27 -0.04 0.89 0.65 1ud9B1 SER 102 H 0.02 0.49 0.23 -0.55 8.46 8.65 1ud9B1 SER 102 HA 0.01 0.11 0.16 -0.75 4.49 4.01 1ud9B1 SER 102 HB2 0.00 0.07 0.11 -0.04 3.95 4.09 1ud9B1 SER 102 HB3 0.00 0.03 0.11 -0.04 3.93 4.03 1ud9B1 GLY 103 H 0.02 0.06 -0.33 -0.55 8.43 7.64 1ud9B1 GLY 103 HA2 0.00 0.11 0.43 -0.51 4.01 4.04 1ud9B1 GLY 103 HA3 0.01 0.02 0.25 -0.51 4.01 3.79 1ud9B1 ALA 104 H 0.01 0.49 -0.50 -0.55 8.40 7.85 1ud9B1 ALA 104 HA -0.01 0.07 0.51 -0.75 4.34 4.15 1ud9B1 ALA 104 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 1ud9B1 LEU 105 H -0.01 0.21 0.02 -0.55 8.37 8.03 1ud9B1 LEU 105 HA -0.02 0.13 0.28 -0.75 4.35 3.99 1ud9B1 LEU 105 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.61 1ud9B1 LEU 105 HB3 -0.01 0.02 0.03 -0.04 1.64 1.64 1ud9B1 LEU 105 HG -0.00 0.08 0.02 -0.04 1.64 1.70 1ud9B1 LEU 105 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.87 1ud9B1 LEU 105 HD23 -0.00 0.01 -0.17 -0.04 0.89 0.69 1ud9B1 ASN 106 H -0.04 -0.01 -0.49 -0.55 8.53 7.45 1ud9B1 ASN 106 HA -0.05 0.20 0.75 -0.75 4.76 4.91 1ud9B1 ASN 106 HB2 -0.03 -0.02 0.01 -0.04 2.88 2.80 1ud9B1 ASN 106 HB3 -0.04 0.02 0.07 -0.04 2.79 2.80 1ud9B1 ASN 106 HD21 -0.02 0.01 -0.05 -0.04 7.03 6.94 1ud9B1 ASN 106 HD22 -0.02 0.00 -0.02 -0.04 7.74 7.66 1ud9B1 ARG 107 H -0.10 0.47 -0.23 -0.55 8.46 8.05 1ud9B1 ARG 107 HA -0.19 0.12 0.66 -0.75 4.34 4.17 1ud9B1 ARG 107 HB2 -0.12 -0.06 0.04 -0.04 1.90 1.71 1ud9B1 ARG 107 HB3 -0.18 0.05 0.22 -0.04 1.80 1.84 1ud9B1 ARG 107 HG2 -0.96 0.02 -0.22 -0.04 1.67 0.47 1ud9B1 ARG 107 HG3 -0.32 0.02 -0.02 -0.04 1.67 1.31 1ud9B1 ARG 107 HD2 0.05 -0.02 -0.01 -0.04 3.22 3.20 1ud9B1 ARG 107 HD3 -0.04 0.02 -0.02 -0.04 3.22 3.13 1ud9B1 VAL 108 H -0.20 0.20 0.08 -0.55 8.24 7.78 1ud9B1 VAL 108 HA -0.19 0.21 0.82 -0.75 4.13 4.22 1ud9B1 VAL 108 HB -0.09 -0.04 0.08 -0.04 2.12 2.03 1ud9B1 VAL 108 HG13 -0.04 -0.01 -0.16 -0.04 0.97 0.72 1ud9B1 VAL 108 HG23 -0.07 0.01 -0.15 -0.04 0.95 0.70 1ud9B1 PHE 109 H -0.04 0.88 0.40 -0.55 8.34 9.02 1ud9B1 PHE 109 HA 0.01 0.11 0.97 -0.75 4.62 4.96 1ud9B1 PHE 109 HB2 -0.01 -0.05 0.20 -0.04 3.15 3.26 1ud9B1 PHE 109 HB3 -0.01 0.01 0.00 -0.04 3.06 3.02 1ud9B1 PHE 109 HD2 -0.02 0.01 -0.00 -0.04 7.28 7.22 1ud9B1 PHE 109 HE2 -0.02 -0.07 -0.01 -0.04 7.38 7.24 1ud9B1 PHE 109 HZ -0.02 -0.05 -0.01 -0.04 7.32 7.20 1ud9B1 ASN 110 H 0.17 0.17 0.15 -0.55 8.53 8.47 1ud9B1 ASN 110 HA 0.08 0.21 0.81 -0.75 4.76 5.11 1ud9B1 ASN 110 HB2 0.12 -0.03 0.10 -0.04 2.88 3.03 1ud9B1 ASN 110 HB3 0.09 -0.00 -0.06 -0.04 2.79 2.77 1ud9B1 ASN 110 HD21 0.01 0.03 -0.04 -0.04 7.03 7.00 1ud9B1 ASN 110 HD22 0.06 -0.02 0.06 -0.04 7.74 7.81 1ud9B1 VAL 111 H 0.10 0.67 0.28 -0.55 8.24 8.74 1ud9B1 VAL 111 HA 0.31 0.19 1.11 -0.75 4.13 4.98 1ud9B1 VAL 111 HB 0.29 -0.01 0.12 -0.04 2.12 2.47 1ud9B1 VAL 111 HG13 0.46 0.02 -0.04 -0.04 0.97 1.37 1ud9B1 VAL 111 HG23 0.23 0.02 -0.26 -0.04 0.95 0.89 1ud9B1 ASN 112 H 0.17 0.11 0.09 -0.55 8.53 8.36 1ud9B1 ASN 112 HA 0.12 0.21 0.82 -0.75 4.76 5.16 1ud9B1 ASN 112 HB2 0.07 -0.06 0.16 -0.04 2.88 3.01 1ud9B1 ASN 112 HB3 0.07 0.03 0.08 -0.04 2.79 2.93 1ud9B1 ASN 112 HD21 0.05 -0.01 -0.06 -0.04 7.03 6.98 1ud9B1 ASN 112 HD22 0.07 -0.03 -0.05 -0.04 7.74 7.69 1ud9B1 ASN 113 H 0.15 0.57 0.25 -0.55 8.53 8.95 1ud9B1 ASN 113 HA 0.39 0.13 0.60 -0.75 4.76 5.13 1ud9B1 ASN 113 HB2 0.23 -0.10 -0.08 -0.04 2.88 2.90 1ud9B1 ASN 113 HB3 0.15 0.05 0.24 -0.04 2.79 3.19 1ud9B1 ASN 113 HD21 -0.16 0.31 0.17 -0.04 7.03 7.30 1ud9B1 ASN 113 HD22 0.00 0.37 0.15 -0.04 7.74 8.23 1ud9B1 ILE 114 H 0.19 0.44 0.25 -0.55 8.25 8.58 1ud9B1 ILE 114 HA 0.06 0.12 0.52 -0.75 4.18 4.13 1ud9B1 ILE 114 HB 0.02 0.00 -0.00 -0.04 1.89 1.87 1ud9B1 ILE 114 HG12 0.09 0.08 -0.15 -0.04 1.49 1.46 1ud9B1 ILE 114 HG13 0.03 -0.08 -0.41 -0.04 1.21 0.72 1ud9B1 ILE 114 HG23 0.06 0.04 -0.10 -0.04 0.93 0.88 1ud9B1 ILE 114 HD13 -0.03 0.00 -0.22 -0.04 0.88 0.59 1ud9B1 GLU 115 H 0.02 0.10 0.13 -0.55 8.60 8.30 1ud9B1 GLU 115 HA 0.01 0.13 0.58 -0.75 4.29 4.26 1ud9B1 GLU 115 HB2 -0.00 -0.01 -0.06 -0.04 2.09 1.97 1ud9B1 GLU 115 HB3 -0.00 0.04 0.05 -0.04 1.99 2.03 1ud9B1 GLU 115 HG2 0.01 0.05 0.09 -0.04 2.34 2.44 1ud9B1 GLU 115 HG3 0.00 -0.04 0.14 -0.04 2.34 2.40 1ud9B1 VAL 116 H -0.00 0.28 0.09 -0.55 8.24 8.06 1ud9B1 VAL 116 HA -0.04 0.12 0.70 -0.75 4.13 4.15 1ud9B1 VAL 116 HB -0.07 -0.02 -0.09 -0.04 2.12 1.90 1ud9B1 VAL 116 HG13 -0.12 -0.02 -0.40 -0.04 0.97 0.39 1ud9B1 VAL 116 HG23 -0.10 0.02 -0.35 -0.04 0.95 0.47 1ud9B1 LEU 117 H -0.03 0.13 0.04 -0.55 8.37 7.97 1ud9B1 LEU 117 HA -0.01 0.17 0.78 -0.75 4.35 4.53 1ud9B1 LEU 117 HB2 -0.01 -0.03 0.09 -0.04 1.64 1.65 1ud9B1 LEU 117 HB3 -0.01 0.08 0.06 -0.04 1.64 1.73 1ud9B1 LEU 117 HG -0.01 -0.09 -0.10 -0.04 1.64 1.39 1ud9B1 LEU 117 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.86 1ud9B1 LEU 117 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.75 1ud9B1 PRO 118 HA -0.03 0.10 0.51 -0.51 4.44 4.51 1ud9B1 PRO 118 HB2 -0.01 0.13 0.04 -0.04 2.28 2.39 1ud9B1 PRO 118 HB3 -0.01 -0.02 0.14 -0.04 2.02 2.10 1ud9B1 PRO 118 HG2 0.00 0.03 0.04 -0.04 2.03 2.06 1ud9B1 PRO 118 HG3 0.01 0.01 0.08 -0.04 2.03 2.08 1ud9B1 PRO 118 HD2 -0.01 0.05 0.17 -0.04 3.68 3.85 1ud9B1 PRO 118 HD3 -0.00 0.17 0.30 -0.04 3.65 4.07 1ud9B1 PRO 119 HA -0.02 0.13 0.26 -0.51 4.44 4.29 1ud9B1 PRO 119 HB2 -0.05 0.01 0.01 -0.04 2.28 2.21 1ud9B1 PRO 119 HB3 -0.06 0.05 0.06 -0.04 2.02 2.02 1ud9B1 PRO 119 HG2 -0.03 -0.07 -0.08 -0.04 2.03 1.81 1ud9B1 PRO 119 HG3 -0.03 0.05 0.13 -0.04 2.03 2.14 1ud9B1 PRO 119 HD2 -0.03 0.11 0.15 -0.04 3.68 3.87 1ud9B1 PRO 119 HD3 -0.04 0.14 0.29 -0.04 3.65 4.00 1ud9B1 GLU 127 HA -0.45 -0.03 0.16 -0.75 4.29 3.22 1ud9B1 GLU 127 HB2 -0.15 -0.01 0.02 -0.04 2.09 1.91 1ud9B1 GLU 127 HB3 -0.18 -0.09 0.05 -0.04 1.99 1.72 1ud9B1 GLU 127 HG2 -0.95 0.01 -0.13 -0.04 2.34 1.22 1ud9B1 GLU 127 HG3 -0.26 -0.00 -0.02 -0.04 2.34 2.02 1ud9B1 PHE 128 H -0.08 0.18 0.05 -0.55 8.34 7.93 1ud9B1 PHE 128 HA -0.07 0.19 0.78 -0.75 4.62 4.77 1ud9B1 PHE 128 HB2 -0.09 -0.05 -0.11 -0.04 3.15 2.86 1ud9B1 PHE 128 HB3 -0.13 0.05 0.03 -0.04 3.06 2.98 1ud9B1 PHE 128 HD2 -0.03 -0.04 -0.21 -0.04 7.28 6.96 1ud9B1 PHE 128 HE2 -0.01 0.04 -0.19 -0.04 7.38 7.18 1ud9B1 PHE 128 HZ -0.02 -0.02 -0.16 -0.04 7.32 7.08 1ud9B1 ASP 129 H -0.02 0.43 0.38 -0.55 8.40 8.63 1ud9B1 ASP 129 HA -0.14 0.09 0.72 -0.75 4.63 4.54 1ud9B1 ASP 129 HB2 -0.19 0.01 0.18 -0.04 2.71 2.67 1ud9B1 ASP 129 HB3 -0.17 0.22 0.07 -0.04 2.70 2.78 1ud9B1 ILE 130 H -0.30 0.43 0.23 -0.55 8.25 8.06 1ud9B1 ILE 130 HA -0.13 0.25 0.94 -0.75 4.18 4.49 1ud9B1 ILE 130 HB -1.18 -0.06 0.04 -0.04 1.89 0.65 1ud9B1 ILE 130 HG12 -0.32 -0.04 -0.43 -0.04 1.49 0.66 1ud9B1 ILE 130 HG13 -0.24 -0.07 -0.07 -0.04 1.21 0.78 1ud9B1 ILE 130 HG23 -0.02 -0.00 -0.20 -0.04 0.93 0.67 1ud9B1 ILE 130 HD13 0.16 0.03 -0.16 -0.04 0.88 0.86 1ud9B1 LYS 131 H -0.06 0.52 0.19 -0.55 8.42 8.51 1ud9B1 LYS 131 HA -0.16 0.29 0.71 -0.75 4.32 4.40 1ud9B1 LYS 131 HB2 -0.14 0.03 -0.08 -0.04 1.87 1.64 1ud9B1 LYS 131 HB3 -0.07 -0.08 0.14 -0.04 1.79 1.74 1ud9B1 LYS 131 HG2 -0.11 -0.05 -0.25 -0.04 1.46 1.01 1ud9B1 LYS 131 HG3 -0.23 0.03 -0.22 -0.04 1.46 1.00 1ud9B1 LYS 131 HD2 -0.16 0.02 -0.10 -0.04 1.69 1.41 1ud9B1 LYS 131 HD3 -0.07 -0.02 -0.09 -0.04 1.68 1.45 1ud9B1 LYS 131 HE2 -0.10 -0.03 -0.13 -0.04 2.99 2.69 1ud9B1 LYS 131 HE3 -0.19 0.02 -0.15 -0.04 2.99 2.63 1ud9B1 ALA 132 H -0.03 0.77 0.23 -0.55 8.40 8.82 1ud9B1 ALA 132 HA -0.00 0.18 0.98 -0.75 4.34 4.74 1ud9B1 ALA 132 HB3 0.03 -0.00 -0.01 -0.04 1.41 1.39 1ud9B1 THR 133 H -0.00 0.67 0.27 -0.55 8.28 8.67 1ud9B1 THR 133 HA -0.01 0.28 0.81 -0.75 4.39 4.72 1ud9B1 THR 133 HB -0.01 -0.09 0.14 -0.04 4.32 4.32 1ud9B1 THR 133 HG23 0.02 -0.00 -0.17 -0.04 1.22 1.03 1ud9B1 ILE 134 H -0.04 0.64 0.35 -0.55 8.25 8.65 1ud9B1 ILE 134 HA 0.06 0.12 1.02 -0.75 4.18 4.63 1ud9B1 ILE 134 HB -0.55 0.02 0.14 -0.04 1.89 1.46 1ud9B1 ILE 134 HG12 -0.24 0.08 0.01 -0.04 1.49 1.30 1ud9B1 ILE 134 HG13 -0.29 -0.02 -0.18 -0.04 1.21 0.68 1ud9B1 ILE 134 HG23 -0.26 -0.01 -0.21 -0.04 0.93 0.41 1ud9B1 ILE 134 HD13 -0.76 -0.00 -0.09 -0.04 0.88 -0.02 1ud9B1 ASN 135 H 0.03 0.21 0.20 -0.55 8.53 8.43 1ud9B1 ASN 135 HA -0.55 0.21 0.64 -0.75 4.76 4.30 1ud9B1 ASN 135 HB2 -0.08 0.11 0.19 -0.04 2.88 3.06 1ud9B1 ASN 135 HB3 0.03 -0.07 0.22 -0.04 2.79 2.94 1ud9B1 ASN 135 HD21 -0.18 0.01 0.10 -0.04 7.03 6.93 1ud9B1 ASN 135 HD22 -0.37 0.04 0.09 -0.04 7.74 7.46 1ud9B1 ALA 136 H -0.21 0.76 0.37 -0.55 8.40 8.78 1ud9B1 ALA 136 HA -0.03 0.02 0.37 -0.75 4.34 3.96 1ud9B1 ALA 136 HB3 0.05 0.04 -0.05 -0.04 1.41 1.41 1ud9B1 SER 137 H -0.05 0.21 0.01 -0.55 8.46 8.08 1ud9B1 SER 137 HA 0.00 0.11 0.48 -0.75 4.49 4.33 1ud9B1 SER 137 HB2 -0.01 0.03 0.06 -0.04 3.95 3.99 1ud9B1 SER 137 HB3 -0.02 0.09 0.08 -0.04 3.93 4.04 1ud9B1 GLY 138 H 0.01 0.07 -0.43 -0.55 8.43 7.54 1ud9B1 GLY 138 HA2 0.09 0.06 0.39 -0.51 4.01 4.04 1ud9B1 GLY 138 HA3 0.20 0.06 0.27 -0.51 4.01 4.04 1ud9B1 LEU 139 H 0.03 0.42 -0.21 -0.55 8.37 8.05 1ud9B1 LEU 139 HA 0.12 0.01 0.37 -0.75 4.35 4.10 1ud9B1 LEU 139 HB2 -0.11 0.08 0.04 -0.04 1.64 1.60 1ud9B1 LEU 139 HB3 -0.00 0.11 0.01 -0.04 1.64 1.73 1ud9B1 LEU 139 HG -0.20 -0.01 -0.09 -0.04 1.64 1.31 1ud9B1 LEU 139 HD13 -0.03 0.00 -0.14 -0.04 0.93 0.72 1ud9B1 LEU 139 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.74 1ud9B1 LYS 140 H 0.03 0.68 -0.07 -0.55 8.42 8.51 1ud9B1 LYS 140 HA 0.02 0.00 0.44 -0.75 4.32 4.03 1ud9B1 LYS 140 HB2 0.01 0.04 0.11 -0.04 1.87 1.99 1ud9B1 LYS 140 HB3 0.01 0.05 0.21 -0.04 1.79 2.02 1ud9B1 LYS 140 HG2 0.00 -0.01 -0.29 -0.04 1.46 1.13 1ud9B1 LYS 140 HG3 -0.00 -0.04 -0.04 -0.04 1.46 1.34 1ud9B1 LYS 140 HD2 -0.02 0.05 -0.07 -0.04 1.69 1.61 1ud9B1 LYS 140 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 1ud9B1 LYS 140 HE2 -0.01 -0.01 -0.08 -0.04 2.99 2.84 1ud9B1 LYS 140 HE3 -0.02 -0.01 -0.11 -0.04 2.99 2.81 1ud9B1 ASN 141 H 0.04 0.66 -0.15 -0.55 8.53 8.53 1ud9B1 ASN 141 HA 0.02 0.01 0.42 -0.75 4.76 4.46 1ud9B1 ASN 141 HB2 0.04 0.07 0.10 -0.04 2.88 3.05 1ud9B1 ASN 141 HB3 0.02 -0.05 0.03 -0.04 2.79 2.75 1ud9B1 ASN 141 HD21 0.01 -0.07 -0.06 -0.04 7.03 6.87 1ud9B1 ASN 141 HD22 0.02 -0.05 -0.08 -0.04 7.74 7.59 1ud9B1 ALA 142 H 0.10 0.47 -0.30 -0.55 8.40 8.13 1ud9B1 ALA 142 HA 0.04 0.03 0.45 -0.75 4.34 4.11 1ud9B1 ALA 142 HB3 0.14 0.00 0.04 -0.04 1.41 1.56 1ud9B1 ILE 143 H 0.06 0.63 -0.10 -0.55 8.25 8.29 1ud9B1 ILE 143 HA 0.04 -0.01 0.31 -0.75 4.18 3.76 1ud9B1 ILE 143 HB 0.03 0.12 0.09 -0.04 1.89 2.09 1ud9B1 ILE 143 HG12 0.03 -0.08 -0.08 -0.04 1.49 1.32 1ud9B1 ILE 143 HG13 0.04 0.03 -0.03 -0.04 1.21 1.21 1ud9B1 ILE 143 HG23 0.02 -0.01 -0.29 -0.04 0.93 0.61 1ud9B1 ILE 143 HD13 0.02 -0.00 -0.19 -0.04 0.88 0.67 1ud9B1 GLY 144 H 0.02 0.61 -0.15 -0.55 8.43 8.36 1ud9B1 GLY 144 HA2 0.01 0.01 0.35 -0.51 4.01 3.87 1ud9B1 GLY 144 HA3 0.01 0.08 0.27 -0.51 4.01 3.87 1ud9B1 GLU 145 H 0.02 0.54 -0.19 -0.55 8.60 8.42 1ud9B1 GLU 145 HA 0.01 0.03 0.40 -0.75 4.29 3.97 1ud9B1 GLU 145 HB2 0.01 0.08 0.11 -0.04 2.09 2.25 1ud9B1 GLU 145 HB3 0.01 -0.07 0.02 -0.04 1.99 1.90 1ud9B1 GLU 145 HG2 0.00 -0.05 0.00 -0.04 2.34 2.25 1ud9B1 GLU 145 HG3 0.01 0.08 0.11 -0.04 2.34 2.49 1ud9B1 ILE 146 H 0.03 0.53 -0.26 -0.55 8.25 8.00 1ud9B1 ILE 146 HA 0.02 0.05 0.45 -0.75 4.18 3.94 1ud9B1 ILE 146 HB 0.04 0.09 0.08 -0.04 1.89 2.06 1ud9B1 ILE 146 HG12 0.02 -0.03 -0.04 -0.04 1.49 1.41 1ud9B1 ILE 146 HG13 0.03 0.01 -0.07 -0.04 1.21 1.13 1ud9B1 ILE 146 HG23 0.03 -0.04 -0.23 -0.04 0.93 0.65 1ud9B1 ILE 146 HD13 0.05 -0.01 -0.32 -0.04 0.88 0.56 1ud9B1 ALA 147 H 0.02 0.64 -0.15 -0.55 8.40 8.37 1ud9B1 ALA 147 HA 0.03 0.10 0.43 -0.75 4.34 4.15 1ud9B1 ALA 147 HB3 0.02 -0.00 0.05 -0.04 1.41 1.44 1ud9B1 GLU 148 H 0.01 0.44 -0.25 -0.55 8.60 8.26 1ud9B1 GLU 148 HA 0.01 0.06 0.50 -0.75 4.29 4.10 1ud9B1 GLU 148 HB2 0.00 -0.07 0.17 -0.04 2.09 2.15 1ud9B1 GLU 148 HB3 0.01 -0.02 0.07 -0.04 1.99 2.01 1ud9B1 GLU 148 HG2 0.01 0.08 0.10 -0.04 2.34 2.48 1ud9B1 GLU 148 HG3 0.01 0.05 -0.09 -0.04 2.34 2.26 1ud9B1 VAL 149 H 0.01 0.16 -0.84 -0.55 8.24 7.02 1ud9B1 VAL 149 HA 0.01 0.08 0.76 -0.75 4.13 4.23 1ud9B1 VAL 149 HB 0.01 0.15 -0.06 -0.04 2.12 2.17 1ud9B1 VAL 149 HG13 0.01 -0.04 -0.15 -0.04 0.97 0.74 1ud9B1 VAL 149 HG23 0.01 -0.02 -0.18 -0.04 0.95 0.72 1ud9B1 ALA 150 H 0.02 0.42 0.26 -0.55 8.40 8.55 1ud9B1 ALA 150 HA 0.01 0.10 0.78 -0.75 4.34 4.48 1ud9B1 ALA 150 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1ud9B1 ASP 151 H 0.02 0.17 0.25 -0.55 8.40 8.29 1ud9B1 ASP 151 HA 0.04 0.23 0.86 -0.75 4.63 5.00 1ud9B1 ASP 151 HB2 0.03 0.07 0.11 -0.04 2.71 2.88 1ud9B1 ASP 151 HB3 0.02 0.01 0.10 -0.04 2.70 2.79 1ud9B1 THR 152 H 0.02 0.14 0.08 -0.55 8.28 7.98 1ud9B1 THR 152 HA 0.04 0.15 1.21 -0.75 4.39 5.05 1ud9B1 THR 152 HB 0.01 -0.03 0.11 -0.04 4.32 4.37 1ud9B1 THR 152 HG23 -0.01 0.02 -0.14 -0.04 1.22 1.05 1ud9B1 LEU 153 H 0.06 0.64 0.39 -0.55 8.37 8.91 1ud9B1 LEU 153 HA 0.04 0.34 1.00 -0.75 4.35 4.97 1ud9B1 LEU 153 HB2 0.07 -0.02 -0.09 -0.04 1.64 1.55 1ud9B1 LEU 153 HB3 0.11 -0.05 0.06 -0.04 1.64 1.72 1ud9B1 LEU 153 HG 0.05 0.06 -0.04 -0.04 1.64 1.66 1ud9B1 LEU 153 HD13 0.05 -0.00 -0.13 -0.04 0.93 0.80 1ud9B1 LEU 153 HD23 0.08 -0.02 -0.43 -0.04 0.89 0.48 1ud9B1 LEU 154 H 0.02 1.03 0.43 -0.55 8.37 9.30 1ud9B1 LEU 154 HA -0.02 0.20 1.03 -0.75 4.35 4.81 1ud9B1 LEU 154 HB2 0.01 -0.04 0.05 -0.04 1.64 1.62 1ud9B1 LEU 154 HB3 -0.00 0.03 0.05 -0.04 1.64 1.67 1ud9B1 LEU 154 HG 0.00 -0.00 -0.20 -0.04 1.64 1.40 1ud9B1 LEU 154 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 1ud9B1 LEU 154 HD23 -0.03 0.02 -0.07 -0.04 0.89 0.78 1ud9B1 ILE 155 H -0.04 0.54 0.31 -0.55 8.25 8.51 1ud9B1 ILE 155 HA -0.04 0.44 1.20 -0.75 4.18 5.03 1ud9B1 ILE 155 HB -0.12 -0.02 -0.18 -0.04 1.89 1.53 1ud9B1 ILE 155 HG12 -0.76 -0.03 -0.25 -0.04 1.49 0.41 1ud9B1 ILE 155 HG13 -0.11 0.09 0.02 -0.04 1.21 1.17 1ud9B1 ILE 155 HG23 -0.38 -0.01 -0.15 -0.04 0.93 0.35 1ud9B1 ILE 155 HD13 -0.28 -0.01 -0.16 -0.04 0.88 0.39 1ud9B1 SER 156 H 0.04 0.54 0.40 -0.55 8.46 8.90 1ud9B1 SER 156 HA 0.23 0.32 0.99 -0.75 4.49 5.28 1ud9B1 SER 156 HB2 0.12 0.02 0.13 -0.04 3.95 4.17 1ud9B1 SER 156 HB3 0.08 0.01 -0.03 -0.04 3.93 3.95 1ud9B1 GLY 157 H 0.30 0.59 0.40 -0.55 8.43 9.17 1ud9B1 GLY 157 HA2 0.21 0.25 1.01 -0.51 4.01 4.98 1ud9B1 GLY 157 HA3 0.33 0.01 0.41 -0.51 4.01 4.25 1ud9B1 ASN 158 H 0.11 0.58 0.33 -0.55 8.53 9.00 1ud9B1 ASN 158 HA 0.26 0.17 0.62 -0.75 4.76 5.06 1ud9B1 ASN 158 HB2 -0.06 -0.03 0.22 -0.04 2.88 2.97 1ud9B1 ASN 158 HB3 0.07 0.08 -0.01 -0.04 2.79 2.89 1ud9B1 ASN 158 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.94 1ud9B1 ASN 158 HD22 -0.00 0.08 -0.02 -0.04 7.74 7.75 1ud9B1 GLU 159 H -0.57 0.16 0.12 -0.55 8.60 7.76 1ud9B1 GLU 159 HA -0.31 0.15 0.26 -0.75 4.29 3.64 1ud9B1 GLU 159 HB2 -0.40 0.07 0.11 -0.04 2.09 1.82 1ud9B1 GLU 159 HB3 -1.47 0.02 0.07 -0.04 1.99 0.57 1ud9B1 GLU 159 HG2 -0.22 0.02 -0.29 -0.04 2.34 1.81 1ud9B1 GLU 159 HG3 -0.26 0.05 -0.03 -0.04 2.34 2.06 1ud9B1 GLU 160 H -0.10 -0.06 -0.27 -0.55 8.60 7.63 1ud9B1 GLU 160 HA -0.03 0.33 1.05 -0.75 4.29 4.89 1ud9B1 GLU 160 HB2 -0.02 -0.10 0.15 -0.04 2.09 2.09 1ud9B1 GLU 160 HB3 -0.06 0.07 -0.06 -0.04 1.99 1.91 1ud9B1 GLU 160 HG2 -0.03 -0.01 -0.09 -0.04 2.34 2.18 1ud9B1 GLU 160 HG3 -0.02 -0.02 -0.08 -0.04 2.34 2.19 1ud9B1 LYS 161 H 0.02 0.12 0.01 -0.55 8.42 8.02 1ud9B1 LYS 161 HA 0.08 0.26 0.74 -0.75 4.32 4.65 1ud9B1 LYS 161 HB2 0.07 0.06 -0.06 -0.04 1.87 1.91 1ud9B1 LYS 161 HB3 0.04 -0.05 -0.19 -0.04 1.79 1.55 1ud9B1 LYS 161 HG2 0.03 -0.12 -0.17 -0.04 1.46 1.15 1ud9B1 LYS 161 HG3 0.06 0.03 -0.34 -0.04 1.46 1.17 1ud9B1 LYS 161 HD2 0.03 0.03 -0.20 -0.04 1.69 1.51 1ud9B1 LYS 161 HD3 0.02 -0.02 -0.15 -0.04 1.68 1.49 1ud9B1 LYS 161 HE2 0.02 -0.02 -0.11 -0.04 2.99 2.84 1ud9B1 LYS 161 HE3 0.04 -0.01 -0.17 -0.04 2.99 2.81 1ud9B1 VAL 162 H 0.17 0.60 0.31 -0.55 8.24 8.77 1ud9B1 VAL 162 HA 0.19 0.37 1.02 -0.75 4.13 4.96 1ud9B1 VAL 162 HB 0.20 -0.04 0.15 -0.04 2.12 2.39 1ud9B1 VAL 162 HG13 0.16 0.02 -0.12 -0.04 0.97 0.99 1ud9B1 VAL 162 HG23 0.19 -0.02 -0.14 -0.04 0.95 0.94 1ud9B1 VAL 163 H 0.13 0.55 0.32 -0.55 8.24 8.68 1ud9B1 VAL 163 HA 0.10 0.24 1.12 -0.75 4.13 4.84 1ud9B1 VAL 163 HB 0.06 -0.05 0.07 -0.04 2.12 2.17 1ud9B1 VAL 163 HG13 0.03 0.01 -0.26 -0.04 0.97 0.71 1ud9B1 VAL 163 HG23 0.05 -0.03 -0.21 -0.04 0.95 0.72 1ud9B1 VAL 164 H 0.11 0.71 0.37 -0.55 8.24 8.87 1ud9B1 VAL 164 HA 0.04 0.45 1.18 -0.75 4.13 5.05 1ud9B1 VAL 164 HB 0.07 0.01 0.02 -0.04 2.12 2.18 1ud9B1 VAL 164 HG13 0.07 -0.02 -0.14 -0.04 0.97 0.83 1ud9B1 VAL 164 HG23 0.22 -0.01 0.02 -0.04 0.95 1.13 1ud9B1 LYS 165 H 0.03 0.62 0.40 -0.55 8.42 8.91 1ud9B1 LYS 165 HA 0.02 0.16 0.75 -0.75 4.32 4.50 1ud9B1 LYS 165 HB2 0.01 0.24 0.17 -0.04 1.87 2.25 1ud9B1 LYS 165 HB3 0.02 -0.12 -0.09 -0.04 1.79 1.56 1ud9B1 LYS 165 HG2 0.02 -0.04 -0.11 -0.04 1.46 1.29 1ud9B1 LYS 165 HG3 0.01 0.09 -0.25 -0.04 1.46 1.27 1ud9B1 LYS 165 HD2 0.01 0.01 -0.11 -0.04 1.69 1.56 1ud9B1 LYS 165 HD3 0.02 -0.07 -0.19 -0.04 1.68 1.40 1ud9B1 LYS 165 HE2 0.02 -0.03 -0.13 -0.04 2.99 2.80 1ud9B1 LYS 165 HE3 0.01 0.04 -0.09 -0.04 2.99 2.91 1ud9B1 GLY 166 H 0.02 0.60 0.40 -0.55 8.43 8.90 1ud9B1 GLY 166 HA2 0.02 0.31 0.86 -0.51 4.01 4.69 1ud9B1 GLY 166 HA3 0.02 0.08 0.41 -0.51 4.01 4.00 1ud9B1 GLU 167 H 0.01 0.25 0.28 -0.55 8.60 8.60 1ud9B1 GLU 167 HA 0.01 0.11 0.66 -0.75 4.29 4.31 1ud9B1 GLU 167 HB2 0.00 -0.01 0.03 -0.04 2.09 2.07 1ud9B1 GLU 167 HB3 0.00 -0.11 0.12 -0.04 1.99 1.97 1ud9B1 GLU 167 HG2 0.00 -0.02 -0.10 -0.04 2.34 2.18 1ud9B1 GLU 167 HG3 -0.00 0.04 0.02 -0.04 2.34 2.36 1ud9B1 GLY 168 H 0.00 0.19 0.18 -0.55 8.43 8.26 1ud9B1 GLY 168 HA2 0.00 -0.03 0.26 -0.51 4.01 3.73 1ud9B1 GLY 168 HA3 0.01 0.25 0.71 -0.51 4.01 4.47 1ud9B1 GLU 169 H 0.00 0.14 0.07 -0.55 8.60 8.28 1ud9B1 GLU 169 HA 0.00 -0.03 0.40 -0.75 4.29 3.90 1ud9B1 GLU 169 HB2 0.00 0.06 0.18 -0.04 2.09 2.29 1ud9B1 GLU 169 HB3 0.00 0.02 0.09 -0.04 1.99 2.06 1ud9B1 GLU 169 HG2 0.00 -0.00 0.07 -0.04 2.34 2.37 1ud9B1 GLU 169 HG3 0.00 -0.08 0.15 -0.04 2.34 2.38 1ud9B1 ASN 170 H 0.00 0.07 0.33 -0.55 8.53 8.39 1ud9B1 ASN 170 HA 0.00 -0.01 0.37 -0.75 4.76 4.37 1ud9B1 ASN 170 HB2 0.00 0.00 -0.00 -0.04 2.88 2.84 1ud9B1 ASN 170 HB3 0.00 -0.02 0.00 -0.04 2.79 2.73 1ud9B1 ASN 170 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 1ud9B1 ASN 170 HD22 0.00 0.00 -0.01 -0.04 7.74 7.70 1ud9B1 LYS 171 H 0.00 0.22 -0.10 -0.55 8.42 7.99 1ud9B1 LYS 171 HA 0.00 -0.08 0.47 -0.75 4.32 3.96 1ud9B1 LYS 171 HB2 0.00 0.30 0.03 -0.04 1.87 2.16 1ud9B1 LYS 171 HB3 0.00 -0.04 -0.34 -0.04 1.79 1.37 1ud9B1 LYS 171 HG2 0.00 0.04 -0.09 -0.04 1.46 1.37 1ud9B1 LYS 171 HG3 0.00 -0.01 -0.36 -0.04 1.46 1.05 1ud9B1 LYS 171 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.62 1ud9B1 LYS 171 HD3 0.00 -0.09 0.08 -0.04 1.68 1.63 1ud9B1 LYS 171 HE2 0.00 -0.06 0.03 -0.04 2.99 2.92 1ud9B1 LYS 171 HE3 0.00 0.11 0.06 -0.04 2.99 3.12 1ud9B1 VAL 172 H -0.00 0.10 0.07 -0.55 8.24 7.85 1ud9B1 VAL 172 HA -0.00 -0.03 0.38 -0.75 4.13 3.73 1ud9B1 VAL 172 HB 0.00 0.04 -0.11 -0.04 2.12 2.01 1ud9B1 VAL 172 HG13 0.01 0.05 0.10 -0.04 0.97 1.08 1ud9B1 VAL 172 HG23 0.01 0.01 -0.24 -0.04 0.95 0.68 1ud9B1 GLU 173 H -0.01 0.19 0.11 -0.55 8.60 8.34 1ud9B1 GLU 173 HA 0.00 0.28 1.01 -0.75 4.29 4.83 1ud9B1 GLU 173 HB2 0.00 0.03 -0.21 -0.04 2.09 1.87 1ud9B1 GLU 173 HB3 -0.01 -0.06 0.05 -0.04 1.99 1.93 1ud9B1 GLU 173 HG2 -0.01 -0.04 -0.36 -0.04 2.34 1.88 1ud9B1 GLU 173 HG3 0.01 0.06 -0.15 -0.04 2.34 2.21 1ud9B1 VAL 174 H -0.00 0.95 0.38 -0.55 8.24 9.01 1ud9B1 VAL 174 HA -0.11 0.16 1.06 -0.75 4.13 4.49 1ud9B1 VAL 174 HB -0.02 -0.00 0.11 -0.04 2.12 2.17 1ud9B1 VAL 174 HG13 -0.48 -0.00 -0.17 -0.04 0.97 0.28 1ud9B1 VAL 174 HG23 -0.04 -0.00 -0.13 -0.04 0.95 0.73 1ud9B1 GLU 175 H -0.21 0.21 0.19 -0.55 8.60 8.24 1ud9B1 GLU 175 HA -0.04 0.26 1.10 -0.75 4.29 4.85 1ud9B1 GLU 175 HB2 -0.03 0.02 -0.10 -0.04 2.09 1.94 1ud9B1 GLU 175 HB3 -0.08 0.00 0.08 -0.04 1.99 1.96 1ud9B1 GLU 175 HG2 -0.04 -0.10 -0.35 -0.04 2.34 1.82 1ud9B1 GLU 175 HG3 0.02 0.04 -0.18 -0.04 2.34 2.18 1ud9B1 PHE 176 H 0.18 0.89 0.32 -0.55 8.34 9.18 1ud9B1 PHE 176 HA 0.02 0.18 0.89 -0.75 4.62 4.96 1ud9B1 PHE 176 HB2 0.04 -0.07 0.22 -0.04 3.15 3.31 1ud9B1 PHE 176 HB3 0.04 0.17 0.02 -0.04 3.06 3.24 1ud9B1 PHE 176 HD2 0.02 0.17 0.04 -0.04 7.28 7.47 1ud9B1 PHE 176 HE2 0.00 -0.05 -0.12 -0.04 7.38 7.17 1ud9B1 PHE 176 HZ 0.00 0.07 -0.27 -0.04 7.32 7.08 1ud9B1 SER 177 H 0.04 0.16 -0.04 -0.55 8.46 8.08 1ud9B1 SER 177 HA 0.08 0.37 1.27 -0.75 4.49 5.45 1ud9B1 SER 177 HB2 0.03 0.07 0.05 -0.04 3.95 4.06 1ud9B1 SER 177 HB3 0.02 0.03 -0.18 -0.04 3.93 3.76 1ud9B1 LYS 178 H 0.04 0.72 0.33 -0.55 8.42 8.95 1ud9B1 LYS 178 HA 0.04 0.19 0.49 -0.75 4.32 4.28 1ud9B1 LYS 178 HB2 0.01 -0.05 0.27 -0.04 1.87 2.05 1ud9B1 LYS 178 HB3 0.01 0.03 0.01 -0.04 1.79 1.80 1ud9B1 LYS 178 HG2 0.02 0.07 0.04 -0.04 1.46 1.54 1ud9B1 LYS 178 HG3 0.02 0.05 0.09 -0.04 1.46 1.58 1ud9B1 LYS 178 HD2 -0.01 -0.08 0.10 -0.04 1.69 1.66 1ud9B1 LYS 178 HD3 -0.00 -0.00 0.04 -0.04 1.68 1.67 1ud9B1 LYS 178 HE2 -0.02 0.24 0.28 -0.04 2.99 3.46 1ud9B1 LYS 178 HE3 -0.02 -0.02 0.10 -0.04 2.99 3.01 1ud9B1 ASP 179 H 0.01 0.07 -0.07 -0.55 8.40 7.86 1ud9B1 ASP 179 HA 0.01 0.11 0.30 -0.75 4.63 4.30 1ud9B1 ASP 179 HB2 0.00 -0.10 0.05 -0.04 2.71 2.63 1ud9B1 ASP 179 HB3 0.00 0.07 -0.09 -0.04 2.70 2.64 1ud9B1 THR 180 H 0.01 -0.02 -0.25 -0.55 8.28 7.47 1ud9B1 THR 180 HA 0.00 0.18 0.59 -0.75 4.39 4.41 1ud9B1 THR 180 HB -0.01 0.06 0.12 -0.04 4.32 4.45 1ud9B1 THR 180 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.15 1ud9B1 GLY 181 H 0.03 0.32 -0.29 -0.55 8.43 7.94 1ud9B1 GLY 181 HA2 0.04 0.11 0.33 -0.51 4.01 3.98 1ud9B1 GLY 181 HA3 0.03 0.14 0.68 -0.51 4.01 4.35 1ud9B1 SER 182 H 0.05 0.07 -0.08 -0.55 8.46 7.95 1ud9B1 SER 182 HA 0.11 0.21 0.70 -0.75 4.49 4.75 1ud9B1 SER 182 HB2 0.05 0.00 0.24 -0.04 3.95 4.21 1ud9B1 SER 182 HB3 0.01 0.07 0.05 -0.04 3.93 4.02 1ud9B1 LEU 183 H 0.10 0.30 -0.43 -0.55 8.37 7.80 1ud9B1 LEU 183 HA 0.17 0.14 0.76 -0.75 4.35 4.67 1ud9B1 LEU 183 HB2 0.15 0.03 -0.61 -0.04 1.64 1.17 1ud9B1 LEU 183 HB3 0.08 -0.07 -0.42 -0.04 1.64 1.20 1ud9B1 LEU 183 HG 0.06 -0.02 -0.45 -0.04 1.64 1.19 1ud9B1 LEU 183 HD13 0.07 0.06 -0.04 -0.04 0.93 0.97 1ud9B1 LEU 183 HD23 0.07 0.01 -0.25 -0.04 0.89 0.67 1ud9B1 ALA 184 H 0.13 0.47 0.22 -0.55 8.40 8.67 1ud9B1 ALA 184 HA 0.05 0.16 0.53 -0.75 4.34 4.32 1ud9B1 ALA 184 HB3 0.02 -0.01 -0.00 -0.04 1.41 1.38 1ud9B1 ASP 185 H 0.02 0.31 0.10 -0.55 8.40 8.29 1ud9B1 ASP 185 HA -0.01 0.13 0.51 -0.75 4.63 4.51 1ud9B1 ASP 185 HB2 -0.06 0.18 -0.26 -0.04 2.71 2.53 1ud9B1 ASP 185 HB3 -0.04 -0.11 -0.10 -0.04 2.70 2.41 1ud9B1 ILE 186 H 0.01 0.29 0.13 -0.55 8.25 8.12 1ud9B1 ILE 186 HA 0.01 0.20 0.71 -0.75 4.18 4.34 1ud9B1 ILE 186 HB 0.04 -0.02 -0.23 -0.04 1.89 1.65 1ud9B1 ILE 186 HG12 0.10 -0.03 -0.43 -0.04 1.49 1.09 1ud9B1 ILE 186 HG13 0.04 0.03 -0.14 -0.04 1.21 1.10 1ud9B1 ILE 186 HG23 0.03 0.00 -0.07 -0.04 0.93 0.85 1ud9B1 ILE 186 HD13 0.08 -0.02 -0.18 -0.04 0.88 0.73 1ud9B1 GLU 187 H 0.00 0.79 0.26 -0.55 8.60 9.11 1ud9B1 GLU 187 HA 0.04 0.15 0.91 -0.75 4.29 4.64 1ud9B1 GLU 187 HB2 -0.02 -0.06 0.18 -0.04 2.09 2.16 1ud9B1 GLU 187 HB3 0.00 0.05 0.01 -0.04 1.99 2.00 1ud9B1 GLU 187 HG2 -0.00 0.03 -0.02 -0.04 2.34 2.31 1ud9B1 GLU 187 HG3 -0.01 -0.04 -0.11 -0.04 2.34 2.13 1ud9B1 PHE 188 H 0.16 0.22 0.03 -0.55 8.34 8.20 1ud9B1 PHE 188 HA -0.04 0.21 1.05 -0.75 4.62 5.09 1ud9B1 PHE 188 HB2 -0.01 0.01 -0.14 -0.04 3.15 2.97 1ud9B1 PHE 188 HB3 -0.01 0.01 0.09 -0.04 3.06 3.12 1ud9B1 PHE 188 HD2 -0.01 0.06 -0.28 -0.04 7.28 7.01 1ud9B1 PHE 188 HE2 -0.00 0.02 -0.21 -0.04 7.38 7.15 1ud9B1 PHE 188 HZ 0.00 -0.05 -0.06 -0.04 7.32 7.17 1ud9B1 ASN 189 H -0.45 0.63 0.31 -0.55 8.53 8.47 1ud9B1 ASN 189 HA -0.32 0.17 1.01 -0.75 4.76 4.87 1ud9B1 ASN 189 HB2 -0.21 0.10 0.26 -0.04 2.88 2.99 1ud9B1 ASN 189 HB3 -0.18 -0.05 0.06 -0.04 2.79 2.58 1ud9B1 ASN 189 HD21 -0.03 -0.10 -0.12 -0.04 7.03 6.73 1ud9B1 ASN 189 HD22 -0.06 0.43 -0.00 -0.04 7.74 8.07 1ud9B1 LYS 190 H -0.54 0.54 0.35 -0.55 8.42 8.21 1ud9B1 LYS 190 HA -0.44 0.13 0.79 -0.75 4.32 4.05 1ud9B1 LYS 190 HB2 -0.15 -0.07 0.01 -0.04 1.87 1.62 1ud9B1 LYS 190 HB3 -0.09 0.05 0.07 -0.04 1.79 1.78 1ud9B1 LYS 190 HG2 -0.13 0.07 0.02 -0.04 1.46 1.38 1ud9B1 LYS 190 HG3 -0.18 -0.05 -0.39 -0.04 1.46 0.80 1ud9B1 LYS 190 HD2 -0.08 -0.03 -0.03 -0.04 1.69 1.50 1ud9B1 LYS 190 HD3 -0.06 -0.01 0.01 -0.04 1.68 1.59 1ud9B1 LYS 190 HE2 -0.06 -0.00 -0.01 -0.04 2.99 2.88 1ud9B1 LYS 190 HE3 -0.08 0.02 -0.06 -0.04 2.99 2.82 1ud9B1 GLU 191 H 0.12 0.10 0.17 -0.55 8.60 8.44 1ud9B1 GLU 191 HA 0.30 0.21 0.66 -0.75 4.29 4.70 1ud9B1 GLU 191 HB2 0.25 -0.07 0.19 -0.04 2.09 2.42 1ud9B1 GLU 191 HB3 0.13 -0.01 0.15 -0.04 1.99 2.22 1ud9B1 GLU 191 HG2 0.12 0.01 -0.16 -0.04 2.34 2.26 1ud9B1 GLU 191 HG3 0.16 0.17 0.15 -0.04 2.34 2.78 1ud9B1 SER 192 H 0.16 0.47 0.42 -0.55 8.46 8.95 1ud9B1 SER 192 HA 0.10 0.14 0.92 -0.75 4.49 4.90 1ud9B1 SER 192 HB2 -0.02 0.07 -0.25 -0.04 3.95 3.70 1ud9B1 SER 192 HB3 -0.05 0.01 -0.05 -0.04 3.93 3.80 1ud9B1 SER 193 H 0.15 0.28 0.24 -0.55 8.46 8.58 1ud9B1 SER 193 HA 0.20 0.32 0.97 -0.75 4.49 5.23 1ud9B1 SER 193 HB2 0.06 0.07 0.14 -0.04 3.95 4.18 1ud9B1 SER 193 HB3 0.10 -0.04 -0.01 -0.04 3.93 3.94 1ud9B1 SER 194 H 0.01 0.60 0.37 -0.55 8.46 8.90 1ud9B1 SER 194 HA -0.05 0.15 0.79 -0.75 4.49 4.62 1ud9B1 SER 194 HB2 0.22 0.01 -0.24 -0.04 3.95 3.90 1ud9B1 SER 194 HB3 0.15 -0.01 -0.03 -0.04 3.93 4.01 1ud9B1 ALA 195 H -0.60 0.39 0.27 -0.55 8.40 7.91 1ud9B1 ALA 195 HA -0.19 0.32 1.08 -0.75 4.34 4.80 1ud9B1 ALA 195 HB3 -0.14 0.01 -0.15 -0.04 1.41 1.09 1ud9B1 TYR 196 H -0.04 0.66 0.40 -0.55 8.29 8.75 1ud9B1 TYR 196 HA -0.03 0.14 0.71 -0.75 4.56 4.62 1ud9B1 TYR 196 HB2 -0.00 -0.03 -0.08 -0.04 3.06 2.90 1ud9B1 TYR 196 HB3 0.00 0.05 0.01 -0.04 2.98 3.00 1ud9B1 TYR 196 HD2 -0.05 0.10 -0.20 -0.04 7.15 6.96 1ud9B1 TYR 196 HE2 -0.08 0.03 -0.12 -0.04 6.85 6.64 1ud9B1 ASP 197 H 0.05 0.26 0.17 -0.55 8.40 8.33 1ud9B1 ASP 197 HA 0.07 0.20 0.65 -0.75 4.63 4.79 1ud9B1 ASP 197 HB2 -0.03 0.07 0.17 -0.04 2.71 2.87 1ud9B1 ASP 197 HB3 -0.04 -0.02 0.26 -0.04 2.70 2.86 1ud9B1 VAL 198 H 0.09 0.55 0.30 -0.55 8.24 8.63 1ud9B1 VAL 198 HA 0.11 0.04 0.24 -0.75 4.13 3.77 1ud9B1 VAL 198 HB 0.07 -0.04 -0.21 -0.04 2.12 1.89 1ud9B1 VAL 198 HG13 0.05 0.05 -0.27 -0.04 0.97 0.76 1ud9B1 VAL 198 HG23 0.05 -0.00 -0.06 -0.04 0.95 0.90 1ud9B1 GLU 199 H 0.14 0.13 -0.18 -0.55 8.60 8.15 1ud9B1 GLU 199 HA 0.05 0.13 0.34 -0.75 4.29 4.05 1ud9B1 GLU 199 HB2 0.15 -0.02 -0.04 -0.04 2.09 2.14 1ud9B1 GLU 199 HB3 0.01 0.06 0.01 -0.04 1.99 2.02 1ud9B1 GLU 199 HG2 0.05 0.08 0.07 -0.04 2.34 2.49 1ud9B1 GLU 199 HG3 0.11 -0.03 0.12 -0.04 2.34 2.50 1ud9B1 TYR 200 H 0.47 0.20 -0.23 -0.55 8.29 8.18 1ud9B1 TYR 200 HA 0.06 0.11 0.46 -0.75 4.56 4.44 1ud9B1 TYR 200 HB2 0.14 0.12 0.12 -0.04 3.06 3.40 1ud9B1 TYR 200 HB3 0.22 0.02 -0.05 -0.04 2.98 3.13 1ud9B1 TYR 200 HD2 0.10 -0.06 0.00 -0.04 7.15 7.15 1ud9B1 TYR 200 HE2 0.05 -0.04 0.01 -0.04 6.85 6.83 1ud9B1 LEU 201 H 0.20 0.23 -0.21 -0.55 8.37 8.05 1ud9B1 LEU 201 HA 0.00 0.05 0.28 -0.75 4.35 3.93 1ud9B1 LEU 201 HB2 0.08 0.09 0.06 -0.04 1.64 1.82 1ud9B1 LEU 201 HB3 0.03 -0.02 -0.10 -0.04 1.64 1.52 1ud9B1 LEU 201 HG 0.17 0.01 -0.07 -0.04 1.64 1.72 1ud9B1 LEU 201 HD13 0.06 -0.01 -0.15 -0.04 0.93 0.79 1ud9B1 LEU 201 HD23 0.11 0.00 -0.11 -0.04 0.89 0.85 1ud9B1 ASN 202 H 0.04 0.59 -0.20 -0.55 8.53 8.42 1ud9B1 ASN 202 HA -0.01 -0.02 0.35 -0.75 4.76 4.33 1ud9B1 ASN 202 HB2 0.02 0.09 0.06 -0.04 2.88 3.01 1ud9B1 ASN 202 HB3 0.00 0.09 0.04 -0.04 2.79 2.88 1ud9B1 ASN 202 HD21 -0.01 -0.02 -0.06 -0.04 7.03 6.90 1ud9B1 ASN 202 HD22 -0.01 0.03 -0.11 -0.04 7.74 7.61 1ud9B1 ASP 203 H -0.03 0.37 -0.40 -0.55 8.40 7.80 1ud9B1 ASP 203 HA -0.06 0.02 0.37 -0.75 4.63 4.20 1ud9B1 ASP 203 HB2 -0.07 0.21 0.16 -0.04 2.71 2.97 1ud9B1 ASP 203 HB3 -0.08 -0.03 -0.05 -0.04 2.70 2.50 1ud9B1 ILE 204 H -0.14 0.38 -0.35 -0.55 8.25 7.60 1ud9B1 ILE 204 HA -0.14 0.18 0.84 -0.75 4.18 4.30 1ud9B1 ILE 204 HB -0.36 -0.10 0.11 -0.04 1.89 1.50 1ud9B1 ILE 204 HG12 -1.74 -0.07 -0.07 -0.04 1.49 -0.43 1ud9B1 ILE 204 HG13 -0.38 0.23 0.09 -0.04 1.21 1.11 1ud9B1 ILE 204 HG23 -0.19 0.02 -0.13 -0.04 0.93 0.60 1ud9B1 ILE 204 HD13 -0.32 -0.03 -0.25 -0.04 0.88 0.24 1ud9B1 ILE 205 H -0.09 0.45 -0.39 -0.55 8.25 7.67 1ud9B1 ILE 205 HA -0.08 0.02 0.21 -0.75 4.18 3.57 1ud9B1 ILE 205 HB -0.04 0.14 0.13 -0.04 1.89 2.08 1ud9B1 ILE 205 HG12 -0.02 -0.08 0.07 -0.04 1.49 1.41 1ud9B1 ILE 205 HG13 -0.01 -0.02 0.03 -0.04 1.21 1.16 1ud9B1 ILE 205 HG23 -0.04 0.02 -0.11 -0.04 0.93 0.75 1ud9B1 ILE 205 HD13 0.00 -0.06 0.07 -0.04 0.88 0.86 1ud9B1 SER 206 H -0.09 0.22 -0.42 -0.55 8.46 7.62 1ud9B1 SER 206 HA -0.08 0.04 0.38 -0.75 4.49 4.07 1ud9B1 SER 206 HB2 -0.08 -0.04 0.06 -0.04 3.95 3.85 1ud9B1 SER 206 HB3 -0.07 0.02 0.01 -0.04 3.93 3.86 1ud9B1 LEU 207 H -0.22 0.63 -0.29 -0.55 8.37 7.94 1ud9B1 LEU 207 HA -0.36 0.03 0.21 -0.75 4.35 3.48 1ud9B1 LEU 207 HB2 -0.59 0.05 -0.04 -0.04 1.64 1.02 1ud9B1 LEU 207 HB3 -1.22 -0.07 -0.03 -0.04 1.64 0.29 1ud9B1 LEU 207 HG -0.22 0.15 0.07 -0.04 1.64 1.60 1ud9B1 LEU 207 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.73 1ud9B1 LEU 207 HD23 -0.16 -0.01 -0.10 -0.04 0.89 0.58 1ud9B1 THR 208 H -0.19 0.55 -0.44 -0.55 8.28 7.64 1ud9B1 THR 208 HA 0.08 0.03 0.26 -0.75 4.39 4.00 1ud9B1 THR 208 HB 0.05 -0.12 -0.10 -0.04 4.32 4.10 1ud9B1 THR 208 HG23 0.13 -0.01 -0.02 -0.04 1.22 1.28 1ud9B1 LYS 209 H -0.13 0.48 -0.39 -0.55 8.42 7.82 1ud9B1 LYS 209 HA -0.04 0.03 0.46 -0.75 4.32 4.02 1ud9B1 LYS 209 HB2 -0.07 0.11 0.00 -0.04 1.87 1.86 1ud9B1 LYS 209 HB3 -0.04 -0.07 0.03 -0.04 1.79 1.67 1ud9B1 LYS 209 HG2 -0.04 -0.06 -0.02 -0.04 1.46 1.30 1ud9B1 LYS 209 HG3 -0.06 0.05 0.05 -0.04 1.46 1.45 1ud9B1 LYS 209 HD2 -0.05 0.04 0.01 -0.04 1.69 1.65 1ud9B1 LYS 209 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.56 1ud9B1 LYS 209 HE2 -0.03 -0.04 -0.03 -0.04 2.99 2.85 1ud9B1 LYS 209 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1ud9B1 LEU 210 H -0.17 0.56 -0.42 -0.55 8.37 7.78 1ud9B1 LEU 210 HA -0.02 0.01 0.30 -0.75 4.35 3.88 1ud9B1 LEU 210 HB2 -0.09 0.08 -0.00 -0.04 1.64 1.58 1ud9B1 LEU 210 HB3 -0.00 -0.09 -0.02 -0.04 1.64 1.49 1ud9B1 LEU 210 HG -0.23 0.07 0.02 -0.04 1.64 1.46 1ud9B1 LEU 210 HD13 -0.19 -0.02 -0.03 -0.04 0.93 0.65 1ud9B1 LEU 210 HD23 -0.05 -0.00 -0.04 -0.04 0.89 0.76 1ud9B1 SER 211 H 0.07 0.42 -0.25 -0.55 8.46 8.16 1ud9B1 SER 211 HA 0.07 0.05 0.63 -0.75 4.49 4.49 1ud9B1 SER 211 HB2 0.12 -0.10 0.23 -0.04 3.95 4.15 1ud9B1 SER 211 HB3 0.12 0.20 -0.22 -0.04 3.93 3.99 1ud9B1 ASP 212 H 0.08 0.14 0.18 -0.55 8.40 8.26 1ud9B1 ASP 212 HA -0.05 0.10 0.64 -0.75 4.63 4.57 1ud9B1 ASP 212 HB2 0.19 0.00 0.05 -0.04 2.71 2.92 1ud9B1 ASP 212 HB3 -0.10 -0.03 0.09 -0.04 2.70 2.62 1ud9B1 TYR 213 H 0.17 0.12 -0.04 -0.55 8.29 7.99 1ud9B1 TYR 213 HA -0.00 0.12 1.00 -0.75 4.56 4.92 1ud9B1 TYR 213 HB2 -0.01 -0.02 0.00 -0.04 3.06 2.99 1ud9B1 TYR 213 HB3 -0.04 0.04 -0.09 -0.04 2.98 2.85 1ud9B1 TYR 213 HD2 -0.01 -0.04 -0.26 -0.04 7.15 6.80 1ud9B1 TYR 213 HE2 0.01 0.01 -0.10 -0.04 6.85 6.73 1ud9B1 VAL 214 H -0.02 0.61 0.30 -0.55 8.24 8.58 1ud9B1 VAL 214 HA -0.22 0.28 0.98 -0.75 4.13 4.41 1ud9B1 VAL 214 HB -0.16 -0.06 -0.00 -0.04 2.12 1.85 1ud9B1 VAL 214 HG13 -0.67 0.02 -0.23 -0.04 0.97 0.06 1ud9B1 VAL 214 HG23 0.08 -0.01 -0.19 -0.04 0.95 0.79 1ud9B1 LYS 215 H -0.25 0.64 0.30 -0.55 8.42 8.56 1ud9B1 LYS 215 HA -0.11 0.25 0.89 -0.75 4.32 4.60 1ud9B1 LYS 215 HB2 -0.15 -0.02 0.18 -0.04 1.87 1.84 1ud9B1 LYS 215 HB3 -0.13 0.01 -0.09 -0.04 1.79 1.53 1ud9B1 LYS 215 HG2 -0.06 -0.02 -0.16 -0.04 1.46 1.17 1ud9B1 LYS 215 HG3 -0.07 0.00 -0.10 -0.04 1.46 1.25 1ud9B1 LYS 215 HD2 -0.07 0.01 -0.09 -0.04 1.69 1.49 1ud9B1 LYS 215 HD3 -0.07 0.00 -0.14 -0.04 1.68 1.43 1ud9B1 LYS 215 HE2 -0.04 -0.01 -0.12 -0.04 2.99 2.77 1ud9B1 LYS 215 HE3 -0.03 -0.01 -0.11 -0.04 2.99 2.80 1ud9B1 VAL 216 H -0.11 0.83 0.32 -0.55 8.24 8.73 1ud9B1 VAL 216 HA -0.14 0.25 0.92 -0.75 4.13 4.41 1ud9B1 VAL 216 HB -0.04 -0.07 0.17 -0.04 2.12 2.14 1ud9B1 VAL 216 HG13 -0.00 -0.00 -0.18 -0.04 0.97 0.74 1ud9B1 VAL 216 HG23 -0.17 0.01 -0.15 -0.04 0.95 0.60 1ud9B1 ALA 217 H -0.21 0.72 0.37 -0.55 8.40 8.73 1ud9B1 ALA 217 HA -0.23 0.38 1.13 -0.75 4.34 4.87 1ud9B1 ALA 217 HB3 -1.16 -0.02 0.05 -0.04 1.41 0.24 1ud9B1 PHE 218 H -0.22 0.51 0.41 -0.55 8.34 8.48 1ud9B1 PHE 218 HA 0.24 0.37 0.55 -0.75 4.62 5.03 1ud9B1 PHE 218 HB2 0.21 0.04 0.07 -0.04 3.15 3.44 1ud9B1 PHE 218 HB3 0.03 0.05 -0.04 -0.04 3.06 3.06 1ud9B1 PHE 218 HD2 0.05 0.01 -0.46 -0.04 7.28 6.84 1ud9B1 PHE 218 HE2 0.05 0.03 -0.33 -0.04 7.38 7.09 1ud9B1 PHE 218 HZ 0.08 -0.02 -0.44 -0.04 7.32 6.90 1ud9B1 ALA 219 H 0.39 0.48 0.16 -0.55 8.40 8.89 1ud9B1 ALA 219 HA 0.01 0.00 0.52 -0.75 4.34 4.11 1ud9B1 ALA 219 HB3 0.03 0.02 -0.00 -0.04 1.41 1.41 1ud9B1 ASP 220 H 0.06 0.12 0.12 -0.55 8.40 8.15 1ud9B1 ASP 220 HA 0.12 0.14 0.48 -0.75 4.63 4.61 1ud9B1 ASP 220 HB2 0.03 -0.02 0.22 -0.04 2.71 2.91 1ud9B1 ASP 220 HB3 0.03 0.07 0.05 -0.04 2.70 2.81 1ud9B1 GLN 221 H 0.04 0.14 0.39 -0.55 8.47 8.50 1ud9B1 GLN 221 HA -0.03 0.04 0.46 -0.75 4.36 4.08 1ud9B1 GLN 221 HB2 0.00 0.06 0.04 -0.04 2.15 2.20 1ud9B1 GLN 221 HB3 -0.02 -0.00 0.19 -0.04 2.02 2.15 1ud9B1 GLN 221 HG2 -0.03 0.10 0.20 -0.04 2.40 2.63 1ud9B1 GLN 221 HG3 0.00 -0.08 0.03 -0.04 2.39 2.30 1ud9B1 GLN 221 HE21 -0.02 -0.09 0.07 -0.04 6.97 6.90 1ud9B1 GLN 221 HE22 -0.03 0.32 0.22 -0.04 7.69 8.16 1ud9B1 LYS 222 H 0.13 0.34 -0.13 -0.55 8.42 8.20 1ud9B1 LYS 222 HA 0.05 0.19 0.86 -0.75 4.32 4.66 1ud9B1 LYS 222 HB2 0.11 -0.15 -0.08 -0.04 1.87 1.71 1ud9B1 LYS 222 HB3 0.04 0.06 0.11 -0.04 1.79 1.97 1ud9B1 LYS 222 HG2 0.01 0.08 -0.04 -0.04 1.46 1.47 1ud9B1 LYS 222 HG3 0.02 0.11 -0.33 -0.04 1.46 1.22 1ud9B1 LYS 222 HD2 -0.04 -0.06 -0.07 -0.04 1.69 1.48 1ud9B1 LYS 222 HD3 -0.06 0.02 -0.07 -0.04 1.68 1.53 1ud9B1 LYS 222 HE2 -0.06 0.03 0.04 -0.04 2.99 2.96 1ud9B1 LYS 222 HE3 -0.05 -0.04 0.03 -0.04 2.99 2.89 1ud9B1 PRO 223 HA 0.24 0.21 0.62 -0.51 4.44 5.00 1ud9B1 PRO 223 HB2 0.09 -0.02 -0.07 -0.04 2.28 2.24 1ud9B1 PRO 223 HB3 0.04 -0.01 -0.11 -0.04 2.02 1.91 1ud9B1 PRO 223 HG2 0.02 0.02 0.02 -0.04 2.03 2.05 1ud9B1 PRO 223 HG3 0.04 0.02 0.07 -0.04 2.03 2.12 1ud9B1 PRO 223 HD2 0.03 0.11 0.17 -0.04 3.68 3.95 1ud9B1 PRO 223 HD3 0.04 0.14 0.23 -0.04 3.65 4.01 1ud9B1 MET 224 H -0.06 0.44 0.36 -0.55 8.47 8.66 1ud9B1 MET 224 HA 0.05 0.24 0.98 -0.75 4.52 5.04 1ud9B1 MET 224 HB2 -1.18 -0.04 0.05 -0.04 2.15 0.95 1ud9B1 MET 224 HB3 -0.71 -0.07 0.12 -0.04 2.03 1.34 1ud9B1 MET 224 HG2 -0.16 0.01 -0.41 -0.04 2.63 2.03 1ud9B1 MET 224 HG3 -0.17 0.05 -0.06 -0.04 2.56 2.33 1ud9B1 MET 224 HE3 -0.33 -0.00 -0.16 -0.04 2.10 1.57 1ud9B1 GLN 225 H -0.06 0.77 0.36 -0.55 8.47 8.98 1ud9B1 GLN 225 HA -0.04 0.35 1.11 -0.75 4.36 5.03 1ud9B1 GLN 225 HB2 0.13 0.00 -0.10 -0.04 2.15 2.14 1ud9B1 GLN 225 HB3 -0.26 -0.05 0.06 -0.04 2.02 1.74 1ud9B1 GLN 225 HG2 -0.12 -0.04 -0.41 -0.04 2.40 1.80 1ud9B1 GLN 225 HG3 0.01 0.03 -0.10 -0.04 2.39 2.28 1ud9B1 GLN 225 HE21 -0.05 -0.01 -0.13 -0.04 6.97 6.75 1ud9B1 GLN 225 HE22 -0.28 -0.04 -0.16 -0.04 7.69 7.17 1ud9B1 LEU 226 H 0.04 0.69 0.39 -0.55 8.37 8.94 1ud9B1 LEU 226 HA -0.20 0.26 1.05 -0.75 4.35 4.71 1ud9B1 LEU 226 HB2 0.18 -0.07 0.15 -0.04 1.64 1.85 1ud9B1 LEU 226 HB3 -0.33 -0.00 -0.04 -0.04 1.64 1.23 1ud9B1 LEU 226 HG 0.16 0.02 -0.18 -0.04 1.64 1.59 1ud9B1 LEU 226 HD13 0.11 -0.01 -0.12 -0.04 0.93 0.87 1ud9B1 LEU 226 HD23 -0.10 0.03 -0.13 -0.04 0.89 0.65 1ud9B1 GLU 227 H -0.34 0.59 0.30 -0.55 8.60 8.60 1ud9B1 GLU 227 HA -0.07 0.29 1.08 -0.75 4.29 4.83 1ud9B1 GLU 227 HB2 -0.11 -0.00 -0.12 -0.04 2.09 1.82 1ud9B1 GLU 227 HB3 -0.15 -0.06 0.14 -0.04 1.99 1.88 1ud9B1 GLU 227 HG2 -0.04 -0.02 -0.25 -0.04 2.34 1.99 1ud9B1 GLU 227 HG3 -0.01 0.04 -0.09 -0.04 2.34 2.24 1ud9B1 PHE 228 H 0.17 0.79 0.33 -0.55 8.34 9.07 1ud9B1 PHE 228 HA 0.01 0.13 0.87 -0.75 4.62 4.88 1ud9B1 PHE 228 HB2 0.01 -0.06 0.18 -0.04 3.15 3.25 1ud9B1 PHE 228 HB3 0.01 0.03 -0.05 -0.04 3.06 3.00 1ud9B1 PHE 228 HD2 0.01 0.11 -0.11 -0.04 7.28 7.25 1ud9B1 PHE 228 HE2 -0.01 -0.03 -0.20 -0.04 7.38 7.10 1ud9B1 PHE 228 HZ -0.05 -0.01 -0.21 -0.04 7.32 7.00 1ud9B1 ASN 229 H 0.08 0.20 0.12 -0.55 8.53 8.39 1ud9B1 ASN 229 HA 0.06 0.31 0.87 -0.75 4.76 5.24 1ud9B1 ASN 229 HB2 0.03 -0.06 0.11 -0.04 2.88 2.92 1ud9B1 ASN 229 HB3 0.03 0.04 -0.01 -0.04 2.79 2.81 1ud9B1 ASN 229 HD21 -0.03 -0.00 -0.12 -0.04 7.03 6.83 1ud9B1 ASN 229 HD22 -0.01 -0.02 -0.07 -0.04 7.74 7.60 1ud9B1 MET 230 H 0.04 0.70 0.21 -0.55 8.47 8.87 1ud9B1 MET 230 HA 0.05 0.15 0.85 -0.75 4.52 4.82 1ud9B1 MET 230 HB2 0.02 -0.08 0.03 -0.04 2.15 2.07 1ud9B1 MET 230 HB3 0.03 -0.01 0.11 -0.04 2.03 2.12 1ud9B1 MET 230 HG2 0.05 0.21 -0.18 -0.04 2.63 2.67 1ud9B1 MET 230 HG3 0.07 0.02 -0.45 -0.04 2.56 2.16 1ud9B1 MET 230 HE3 0.02 0.01 -0.01 -0.04 2.10 2.07 1ud9B1 GLU 231 H 0.02 0.14 0.19 -0.55 8.60 8.41 1ud9B1 GLU 231 HA 0.01 0.03 0.48 -0.75 4.29 4.05 1ud9B1 GLU 231 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 1ud9B1 GLU 231 HB3 -0.01 0.02 0.10 -0.04 1.99 2.06 1ud9B1 GLU 231 HG2 0.01 0.01 0.09 -0.04 2.34 2.41 1ud9B1 GLU 231 HG3 0.01 -0.01 0.16 -0.04 2.34 2.47 1ud9B1 GLY 232 H -0.00 0.14 0.19 -0.55 8.43 8.22 1ud9B1 GLY 232 HA2 -0.01 0.04 0.27 -0.51 4.01 3.81 1ud9B1 GLY 232 HA3 -0.02 0.15 0.44 -0.51 4.01 4.06 1ud9B1 GLY 233 H 0.00 0.18 -0.17 -0.55 8.43 7.90 1ud9B1 GLY 233 HA2 0.01 0.01 0.31 -0.51 4.01 3.82 1ud9B1 GLY 233 HA3 0.00 0.07 0.49 -0.51 4.01 4.06 1ud9B1 GLY 234 H -0.00 0.16 -0.35 -0.55 8.43 7.69 1ud9B1 GLY 234 HA2 0.01 0.23 0.67 -0.51 4.01 4.40 1ud9B1 GLY 234 HA3 -0.01 -0.05 0.33 -0.51 4.01 3.77 1ud9B1 LYS 235 H 0.04 0.57 0.39 -0.55 8.42 8.87 1ud9B1 LYS 235 HA 0.07 0.32 0.85 -0.75 4.32 4.81 1ud9B1 LYS 235 HB2 0.04 0.10 -0.24 -0.04 1.87 1.73 1ud9B1 LYS 235 HB3 0.05 -0.04 0.07 -0.04 1.79 1.82 1ud9B1 LYS 235 HG2 0.06 -0.02 -0.34 -0.04 1.46 1.12 1ud9B1 LYS 235 HG3 0.04 -0.03 -0.10 -0.04 1.46 1.32 1ud9B1 LYS 235 HD2 0.03 0.02 -0.09 -0.04 1.69 1.61 1ud9B1 LYS 235 HD3 0.04 -0.02 -0.11 -0.04 1.68 1.55 1ud9B1 LYS 235 HE2 0.03 -0.01 -0.14 -0.04 2.99 2.82 1ud9B1 LYS 235 HE3 0.01 -0.02 -0.11 -0.04 2.99 2.83 1ud9B1 VAL 236 H 0.15 0.56 0.35 -0.55 8.24 8.76 1ud9B1 VAL 236 HA 0.11 0.30 1.13 -0.75 4.13 4.92 1ud9B1 VAL 236 HB 0.17 -0.04 0.15 -0.04 2.12 2.36 1ud9B1 VAL 236 HG13 0.09 0.00 -0.11 -0.04 0.97 0.92 1ud9B1 VAL 236 HG23 0.05 -0.02 -0.10 -0.04 0.95 0.83 1ud9B1 THR 237 H 0.13 0.70 0.43 -0.55 8.28 8.99 1ud9B1 THR 237 HA 0.14 0.35 1.14 -0.75 4.39 5.26 1ud9B1 THR 237 HB 0.08 -0.06 0.11 -0.04 4.32 4.40 1ud9B1 THR 237 HG23 0.05 -0.00 -0.21 -0.04 1.22 1.01 1ud9B1 TYR 238 H 0.22 0.61 0.42 -0.55 8.29 8.99 1ud9B1 TYR 238 HA 0.07 0.31 1.14 -0.75 4.56 5.33 1ud9B1 TYR 238 HB2 0.15 -0.00 -0.01 -0.04 3.06 3.16 1ud9B1 TYR 238 HB3 0.13 -0.07 0.15 -0.04 2.98 3.15 1ud9B1 TYR 238 HD2 0.05 -0.02 -0.10 -0.04 7.15 7.04 1ud9B1 TYR 238 HE2 0.06 -0.05 -0.16 -0.04 6.85 6.65 1ud9B1 LEU 239 H -0.42 0.59 0.39 -0.55 8.37 8.37 1ud9B1 LEU 239 HA -0.18 0.36 1.04 -0.75 4.35 4.81 1ud9B1 LEU 239 HB2 -0.05 -0.02 -0.13 -0.04 1.64 1.39 1ud9B1 LEU 239 HB3 -0.12 -0.08 0.07 -0.04 1.64 1.47 1ud9B1 LEU 239 HG -0.05 0.01 -0.15 -0.04 1.64 1.41 1ud9B1 LEU 239 HD13 0.07 0.05 -0.18 -0.04 0.93 0.83 1ud9B1 LEU 239 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.69 1ud9B1 LEU 240 H -0.18 0.62 0.32 -0.55 8.37 8.58 1ud9B1 LEU 240 HA -0.19 0.23 1.14 -0.75 4.35 4.77 1ud9B1 LEU 240 HB2 -0.16 -0.03 -0.07 -0.04 1.64 1.34 1ud9B1 LEU 240 HB3 -0.11 -0.07 0.14 -0.04 1.64 1.57 1ud9B1 LEU 240 HG 0.27 -0.05 -0.05 -0.04 1.64 1.77 1ud9B1 LEU 240 HD13 0.18 -0.01 -0.03 -0.04 0.93 1.02 1ud9B1 LEU 240 HD23 -0.09 0.05 0.08 -0.04 0.89 0.89 1ud9B1 ALA 241 H -0.04 0.68 0.33 -0.55 8.40 8.83 1ud9B1 ALA 241 HA 0.06 0.05 0.57 -0.75 4.34 4.26 1ud9B1 ALA 241 HB3 -0.02 -0.00 0.16 -0.04 1.41 1.51 1ud9B1 PRO 242 HA -0.19 0.11 0.68 -0.51 4.44 4.53 1ud9B1 PRO 242 HB2 -0.16 0.15 0.09 -0.04 2.28 2.32 1ud9B1 PRO 242 HB3 -0.04 0.18 0.02 -0.04 2.02 2.15 1ud9B1 PRO 242 HG2 -0.02 -0.00 -0.08 -0.04 2.03 1.89 1ud9B1 PRO 242 HG3 0.03 0.11 -0.55 -0.04 2.03 1.57 1ud9B1 PRO 242 HD2 0.02 0.07 0.16 -0.04 3.68 3.89 1ud9B1 PRO 242 HD3 0.10 0.09 -0.02 -0.04 3.65 3.78 1ud9B1 LYS 243 H -0.31 0.53 0.25 -0.55 8.42 8.33 1ud9B1 LYS 243 HA -0.08 0.19 0.76 -0.75 4.32 4.44 1ud9B1 LYS 243 HB2 -0.14 -0.05 -0.13 -0.04 1.87 1.51 1ud9B1 LYS 243 HB3 -0.07 -0.16 0.11 -0.04 1.79 1.63 1ud9B1 LYS 243 HG2 -0.08 -0.03 -0.09 -0.04 1.46 1.22 1ud9B1 LYS 243 HG3 -0.05 -0.03 -0.09 -0.04 1.46 1.26 1ud9B1 LYS 243 HD2 -0.05 -0.04 0.07 -0.04 1.69 1.63 1ud9B1 LYS 243 HD3 -0.07 0.19 -0.04 -0.04 1.68 1.72 1ud9B1 LYS 243 HE2 -0.04 0.05 0.00 -0.04 2.99 2.96 1ud9B1 LYS 243 HE3 -0.07 -0.03 -0.00 -0.04 2.99 2.84 1ud9B1 LEU 244 H -0.06 0.10 0.11 -0.55 8.37 7.98 1ud9B1 LEU 244 HA -0.06 0.20 0.66 -0.75 4.35 4.40 1ud9B1 LEU 244 HB2 -0.03 -0.07 0.07 -0.04 1.64 1.56 1ud9B1 LEU 244 HB3 -0.03 0.04 0.03 -0.04 1.64 1.65 1ud9B1 LEU 244 HG -0.03 -0.04 0.06 -0.04 1.64 1.59 1ud9B1 LEU 244 HD13 -0.02 0.00 0.02 -0.04 0.93 0.89 1ud9B1 LEU 244 HD23 -0.03 0.03 -0.03 -0.04 0.89 0.82 1ud9B1 SER 245 H -0.06 -0.01 -0.13 -0.55 8.46 7.71 1ud9B1 SER 245 HA -0.06 0.15 0.07 -0.75 4.49 3.89 1ud9B1 SER 245 HB2 -0.02 -0.01 0.03 -0.04 3.95 3.91 1ud9B1 SER 245 HB3 -0.03 0.35 -0.15 -0.04 3.93 4.06