============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. PHE 4 1.000 -32.820 37.337 1.561 -99.200 -91.000 PHE 10 1.000 -37.753 50.806 3.201 -99.200 -91.000 TYR 14 0.840 -23.636 46.458 -1.206 -99.200 -91.000 HIS 23 0.900 -27.465 44.616 1.274 -99.200 -91.000 TYR 24 0.840 -26.995 51.114 3.721 -99.200 -91.000 HIS 37 0.900 -29.353 39.674 9.894 -99.200 -91.000 PHE 39 1.000 -28.227 30.292 12.714 -99.200 -91.000 TRP 43 1.040 -32.098 42.845 3.322 -99.200 -91.000 TRP6 43 1.020 -34.214 43.623 2.616 -99.200 -91.000 TYR 44 0.840 -37.528 39.271 2.186 -99.200 -91.000 TRP 46 1.040 -35.257 43.463 10.861 -99.200 -91.000 TRP6 46 1.020 -36.394 43.204 12.914 -99.200 -91.000 HIS 47 0.900 -40.562 40.755 3.785 -99.200 -91.000 PHE 57 1.000 -39.988 56.354 14.017 -99.200 -91.000 TYR 77 0.840 -17.304 36.561 12.540 -99.200 -91.000 TYR 85 0.840 -16.804 45.953 11.830 -99.200 -91.000 HIS 87 0.900 -21.826 54.122 18.104 -99.200 -91.000 PHE 93 1.000 -26.727 55.823 6.183 -99.200 -91.000 PHE 99 1.000 -28.297 54.690 16.624 -99.200 -91.000 HIS 104 0.900 -35.844 37.718 15.641 -99.200 -91.000 TRP 109 1.040 -26.591 36.941 21.461 -99.200 -91.000 TRP6 109 1.020 -25.759 34.841 20.783 -99.200 -91.000 TYR 112 0.840 -25.448 44.992 27.059 -99.200 -91.000 TYR 127 0.840 -31.402 44.623 22.801 -99.200 -91.000 TYR 138 0.840 -22.090 30.224 30.513 -99.200 -91.000 PHE 140 1.000 -31.771 29.580 28.132 -99.200 -91.000 PHE 143 1.000 -33.339 14.495 25.738 -99.200 -91.000 TRP 152 1.040 -30.377 20.992 19.947 -99.200 -91.000 TRP6 152 1.020 -29.042 20.491 18.060 -99.200 -91.000 HIS 153 0.900 -29.433 27.252 18.908 -99.200 -91.000 PHE 154 1.000 -27.241 29.708 22.787 -99.200 -91.000 PHE 156 1.000 -24.450 21.269 14.758 -99.200 -91.000 PHE 157 1.000 -25.901 26.696 15.141 -99.200 -91.000 PHE 174 1.000 -32.562 17.678 6.912 -99.200 -91.000 PHE 175 1.000 -28.997 23.303 11.233 -99.200 -91.000 HIS 178 0.900 -34.975 19.694 12.905 -99.200 -91.000 PHE 179 1.000 -31.724 27.257 14.635 -99.200 -91.000 HIS 183 0.900 -34.851 26.750 17.610 -99.200 -91.000 PHE 190 1.000 -40.348 30.991 9.110 -99.200 -91.000 TYR 198 0.840 -34.972 34.533 5.507 -99.200 -91.000 TYR 202 0.840 -27.787 28.553 6.532 -99.200 -91.000 HIS 206 0.900 -19.125 35.446 2.324 -99.200 -91.000 PHE 212 1.000 -22.888 27.290 11.637 -99.200 -91.000 TYR 214 0.840 -22.086 37.198 13.970 -99.200 -91.000 TYR 215 0.840 -24.979 30.952 17.420 -99.200 -91.000 PHE 251 1.000 -33.540 34.293 29.732 -99.200 -91.000 TYR 259 0.840 -28.131 42.661 31.223 -99.200 -91.000 HIS 266 0.900 -46.277 44.587 25.461 -99.200 -91.000 HIS 273 0.900 -35.662 32.936 17.908 -99.200 -91.000 TRP 274 1.040 -38.041 31.229 13.735 -99.200 -91.000 TRP6 274 1.020 -35.744 31.725 13.476 -99.200 -91.000 PHE 290 1.000 -40.710 51.274 23.616 -99.200 -91.000 HIS 296 0.900 -44.075 59.879 15.550 -99.200 -91.000 HIS 297 0.900 -42.147 63.186 8.159 -99.200 -91.000 HIS 298 0.900 -46.086 63.532 14.567 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kdaD1 ALA 25 HA -0.01 -0.02 0.09 -0.75 4.34 3.64 3kdaD1 ALA 25 HB3 0.01 -0.01 0.03 -0.04 1.41 1.39 3kdaD1 GLU 26 H -0.00 0.23 0.06 -0.55 8.60 8.35 3kdaD1 GLU 26 HA 0.02 0.10 0.83 -0.75 4.29 4.49 3kdaD1 GLU 26 HB2 0.04 -0.00 0.05 -0.04 2.09 2.14 3kdaD1 GLU 26 HB3 0.13 0.05 0.03 -0.04 1.99 2.16 3kdaD1 GLU 26 HG2 0.04 0.02 -0.05 -0.04 2.34 2.31 3kdaD1 GLU 26 HG3 0.07 -0.02 0.03 -0.04 2.34 2.39 3kdaD1 GLU 27 H 0.05 0.12 0.11 -0.55 8.60 8.33 3kdaD1 GLU 27 HA -0.27 0.15 0.52 -0.75 4.29 3.94 3kdaD1 GLU 27 HB2 0.14 -0.09 0.05 -0.04 2.09 2.14 3kdaD1 GLU 27 HB3 -0.58 0.01 0.02 -0.04 1.99 1.40 3kdaD1 GLU 27 HG2 -0.11 0.06 -0.06 -0.04 2.34 2.18 3kdaD1 GLU 27 HG3 -0.01 0.03 -0.03 -0.04 2.34 2.30 3kdaD1 PHE 28 H 0.21 0.13 -0.14 -0.55 8.34 7.98 3kdaD1 PHE 28 HA -0.41 0.21 0.75 -0.75 4.62 4.41 3kdaD1 PHE 28 HB2 -0.14 -0.06 -0.12 -0.04 3.15 2.79 3kdaD1 PHE 28 HB3 -1.39 0.09 -0.04 -0.04 3.06 1.67 3kdaD1 PHE 28 HD2 -0.65 -0.01 -0.10 -0.04 7.28 6.47 3kdaD1 PHE 28 HE2 -0.52 -0.03 -0.15 -0.04 7.38 6.64 3kdaD1 PHE 28 HZ -0.10 0.04 -0.15 -0.04 7.32 7.06 3kdaD1 PRO 29 HA 0.09 0.04 0.38 -0.51 4.44 4.44 3kdaD1 PRO 29 HB2 0.10 0.02 -0.06 -0.04 2.28 2.31 3kdaD1 PRO 29 HB3 0.03 0.05 0.01 -0.04 2.02 2.07 3kdaD1 PRO 29 HG2 -0.10 0.01 0.04 -0.04 2.03 1.94 3kdaD1 PRO 29 HG3 -0.11 0.06 0.03 -0.04 2.03 1.97 3kdaD1 PRO 29 HD2 -0.87 0.06 0.13 -0.04 3.68 2.96 3kdaD1 PRO 29 HD3 -0.41 0.16 0.18 -0.04 3.65 3.54 3kdaD1 VAL 30 H 0.17 0.11 0.15 -0.55 8.24 8.12 3kdaD1 VAL 30 HA 0.42 0.11 0.57 -0.75 4.13 4.47 3kdaD1 VAL 30 HB 0.10 -0.03 0.09 -0.04 2.12 2.24 3kdaD1 VAL 30 HG13 0.03 0.06 -0.25 -0.04 0.97 0.77 3kdaD1 VAL 30 HG23 0.05 -0.02 0.01 -0.04 0.95 0.95 3kdaD1 PRO 31 HA 0.14 0.00 0.41 -0.51 4.44 4.48 3kdaD1 PRO 31 HB2 0.02 0.08 -0.12 -0.04 2.28 2.22 3kdaD1 PRO 31 HB3 0.07 0.04 0.08 -0.04 2.02 2.16 3kdaD1 PRO 31 HG2 -0.25 0.01 -0.00 -0.04 2.03 1.75 3kdaD1 PRO 31 HG3 0.17 0.05 0.07 -0.04 2.03 2.28 3kdaD1 PRO 31 HD2 -0.00 0.05 0.06 -0.04 3.68 3.75 3kdaD1 PRO 31 HD3 0.56 0.18 0.21 -0.04 3.65 4.56 3kdaD1 ASN 32 H 0.12 0.06 0.15 -0.55 8.53 8.31 3kdaD1 ASN 32 HA 0.12 0.08 0.55 -0.75 4.76 4.76 3kdaD1 ASN 32 HB2 0.09 -0.03 0.16 -0.04 2.88 3.06 3kdaD1 ASN 32 HB3 0.08 0.04 0.00 -0.04 2.79 2.87 3kdaD1 ASN 32 HD21 0.05 -0.00 0.03 -0.04 7.03 7.07 3kdaD1 ASN 32 HD22 0.07 -0.03 0.07 -0.04 7.74 7.81 3kdaD1 GLY 33 H 0.08 0.14 0.18 -0.55 8.43 8.29 3kdaD1 GLY 33 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 3kdaD1 GLY 33 HA3 0.05 0.13 0.60 -0.51 4.01 4.27 3kdaD1 PHE 34 H 0.26 0.32 -0.25 -0.55 8.34 8.12 3kdaD1 PHE 34 HA -0.03 0.30 1.00 -0.75 4.62 5.13 3kdaD1 PHE 34 HB2 0.02 0.19 -0.12 -0.04 3.15 3.19 3kdaD1 PHE 34 HB3 -0.09 -0.10 -0.17 -0.04 3.06 2.66 3kdaD1 PHE 34 HD2 -0.01 0.02 -0.52 -0.04 7.28 6.73 3kdaD1 PHE 34 HE2 0.03 0.03 -0.23 -0.04 7.38 7.16 3kdaD1 PHE 34 HZ 0.05 0.15 -0.28 -0.04 7.32 7.19 3kdaD1 GLU 35 H 0.01 0.67 0.35 -0.55 8.60 9.08 3kdaD1 GLU 35 HA -0.01 0.14 1.01 -0.75 4.29 4.68 3kdaD1 GLU 35 HB2 -0.04 0.02 0.04 -0.04 2.09 2.08 3kdaD1 GLU 35 HB3 -0.03 0.01 -0.07 -0.04 1.99 1.86 3kdaD1 GLU 35 HG2 -0.05 0.11 0.10 -0.04 2.34 2.46 3kdaD1 GLU 35 HG3 -0.11 -0.06 -0.33 -0.04 2.34 1.80 3kdaD1 SER 36 H -0.08 0.15 0.18 -0.55 8.46 8.16 3kdaD1 SER 36 HA -0.41 0.21 0.98 -0.75 4.49 4.52 3kdaD1 SER 36 HB2 -0.10 -0.04 0.11 -0.04 3.95 3.89 3kdaD1 SER 36 HB3 -0.03 -0.02 0.19 -0.04 3.93 4.03 3kdaD1 ALA 37 H -0.85 0.65 0.41 -0.55 8.40 8.06 3kdaD1 ALA 37 HA -0.16 0.12 0.71 -0.75 4.34 4.25 3kdaD1 ALA 37 HB3 -0.31 0.01 -0.09 -0.04 1.41 0.98 3kdaD1 TYR 38 H 0.06 0.25 0.21 -0.55 8.29 8.26 3kdaD1 TYR 38 HA 0.00 0.38 1.05 -0.75 4.56 5.25 3kdaD1 TYR 38 HB2 0.03 -0.06 -0.02 -0.04 3.06 2.98 3kdaD1 TYR 38 HB3 0.07 -0.01 -0.10 -0.04 2.98 2.90 3kdaD1 TYR 38 HD2 0.05 -0.01 -0.27 -0.04 7.15 6.88 3kdaD1 TYR 38 HE2 0.02 0.11 -0.07 -0.04 6.85 6.87 3kdaD1 ARG 39 H 0.33 0.59 0.30 -0.55 8.46 9.13 3kdaD1 ARG 39 HA 0.18 0.10 0.71 -0.75 4.34 4.58 3kdaD1 ARG 39 HB2 0.24 -0.02 0.00 -0.04 1.90 2.08 3kdaD1 ARG 39 HB3 0.09 0.09 -0.03 -0.04 1.80 1.90 3kdaD1 ARG 39 HG2 0.55 -0.04 -0.44 -0.04 1.67 1.71 3kdaD1 ARG 39 HG3 0.15 0.04 -0.10 -0.04 1.67 1.71 3kdaD1 ARG 39 HD2 0.01 -0.01 0.06 -0.04 3.22 3.24 3kdaD1 ARG 39 HD3 0.14 0.05 0.21 -0.04 3.22 3.58 3kdaD1 GLU 40 H 0.09 0.15 0.11 -0.55 8.60 8.40 3kdaD1 GLU 40 HA 0.09 0.18 0.61 -0.75 4.29 4.41 3kdaD1 GLU 40 HB2 0.04 0.02 0.11 -0.04 2.09 2.23 3kdaD1 GLU 40 HB3 0.05 -0.11 -0.13 -0.04 1.99 1.76 3kdaD1 GLU 40 HG2 0.05 -0.01 -0.08 -0.04 2.34 2.27 3kdaD1 GLU 40 HG3 0.03 0.02 -0.05 -0.04 2.34 2.31 3kdaD1 VAL 41 H 0.11 0.75 0.23 -0.55 8.24 8.78 3kdaD1 VAL 41 HA 0.07 0.16 0.81 -0.75 4.13 4.41 3kdaD1 VAL 41 HB 0.24 0.02 0.16 -0.04 2.12 2.50 3kdaD1 VAL 41 HG13 0.13 0.03 -0.06 -0.04 0.97 1.03 3kdaD1 VAL 41 HG23 0.08 0.04 -0.24 -0.04 0.95 0.78 3kdaD1 ASP 42 H 0.06 0.21 0.05 -0.55 8.40 8.17 3kdaD1 ASP 42 HA 0.05 0.05 0.32 -0.75 4.63 4.29 3kdaD1 ASP 42 HB2 0.12 0.12 -0.13 -0.04 2.71 2.79 3kdaD1 ASP 42 HB3 0.04 0.00 0.20 -0.04 2.70 2.90 3kdaD1 GLY 43 H 0.07 0.05 -0.31 -0.55 8.43 7.70 3kdaD1 GLY 43 HA2 0.04 -0.01 0.21 -0.51 4.01 3.74 3kdaD1 GLY 43 HA3 0.05 0.11 0.30 -0.51 4.01 3.96 3kdaD1 VAL 44 H 0.12 0.35 -0.54 -0.55 8.24 7.62 3kdaD1 VAL 44 HA -0.00 0.18 0.91 -0.75 4.13 4.47 3kdaD1 VAL 44 HB -0.08 0.11 0.12 -0.04 2.12 2.23 3kdaD1 VAL 44 HG13 -0.22 -0.02 -0.30 -0.04 0.97 0.39 3kdaD1 VAL 44 HG23 -0.10 0.02 -0.06 -0.04 0.95 0.77 3kdaD1 LYS 45 H 0.02 0.19 0.10 -0.55 8.42 8.17 3kdaD1 LYS 45 HA 0.11 0.11 0.58 -0.75 4.32 4.36 3kdaD1 LYS 45 HB2 0.03 -0.01 0.03 -0.04 1.87 1.87 3kdaD1 LYS 45 HB3 0.04 -0.02 0.18 -0.04 1.79 1.96 3kdaD1 LYS 45 HG2 0.21 0.05 -0.26 -0.04 1.46 1.42 3kdaD1 LYS 45 HG3 0.11 -0.03 -0.19 -0.04 1.46 1.32 3kdaD1 LYS 45 HD2 -0.06 -0.02 -0.07 -0.04 1.69 1.50 3kdaD1 LYS 45 HD3 -0.11 0.01 -0.03 -0.04 1.68 1.50 3kdaD1 LYS 45 HE2 -0.91 0.03 -0.11 -0.04 2.99 1.96 3kdaD1 LYS 45 HE3 -0.19 -0.01 -0.11 -0.04 2.99 2.64 3kdaD1 LEU 46 H 0.18 0.74 0.40 -0.55 8.37 9.14 3kdaD1 LEU 46 HA 0.18 0.05 0.85 -0.75 4.35 4.67 3kdaD1 LEU 46 HB2 0.19 0.01 0.16 -0.04 1.64 1.96 3kdaD1 LEU 46 HB3 0.18 0.06 0.01 -0.04 1.64 1.85 3kdaD1 LEU 46 HG 0.09 0.08 -0.05 -0.04 1.64 1.72 3kdaD1 LEU 46 HD13 0.15 -0.02 -0.05 -0.04 0.93 0.96 3kdaD1 LEU 46 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 3kdaD1 HIS 47 H 0.26 0.11 0.18 -0.55 8.41 8.41 3kdaD1 HIS 47 HA -0.44 0.33 1.02 -0.75 4.63 4.80 3kdaD1 HIS 47 HB2 0.01 0.20 -0.10 -0.04 3.26 3.33 3kdaD1 HIS 47 HB3 0.06 -0.20 -0.01 -0.04 3.20 3.02 3kdaD1 HIS 47 HD2 -1.42 0.12 0.04 -0.04 6.97 5.66 3kdaD1 HIS 47 HE1 -0.27 -0.08 -0.07 -0.04 7.75 7.29 3kdaD1 TYR 48 H -1.19 0.70 0.41 -0.55 8.29 7.66 3kdaD1 TYR 48 HA -0.42 0.10 0.62 -0.75 4.56 4.11 3kdaD1 TYR 48 HB2 -0.22 -0.02 -0.20 -0.04 3.06 2.58 3kdaD1 TYR 48 HB3 -0.13 0.04 -0.21 -0.04 2.98 2.64 3kdaD1 TYR 48 HD2 -0.17 0.01 -0.47 -0.04 7.15 6.48 3kdaD1 TYR 48 HE2 -0.06 -0.01 -0.32 -0.04 6.85 6.42 3kdaD1 VAL 49 H -0.25 0.48 0.25 -0.55 8.24 8.17 3kdaD1 VAL 49 HA -0.43 0.35 0.98 -0.75 4.13 4.27 3kdaD1 VAL 49 HB -0.80 -0.03 0.09 -0.04 2.12 1.34 3kdaD1 VAL 49 HG13 -0.37 0.01 -0.22 -0.04 0.97 0.35 3kdaD1 VAL 49 HG23 -1.84 -0.03 -0.15 -0.04 0.95 -1.12 3kdaD1 LYS 50 H -0.01 0.53 0.32 -0.55 8.42 8.70 3kdaD1 LYS 50 HA 0.08 0.43 1.16 -0.75 4.32 5.23 3kdaD1 LYS 50 HB2 -0.07 -0.08 -0.17 -0.04 1.87 1.50 3kdaD1 LYS 50 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 3kdaD1 LYS 50 HG2 -0.19 0.01 -0.23 -0.04 1.46 1.00 3kdaD1 LYS 50 HG3 -0.25 0.13 -0.06 -0.04 1.46 1.24 3kdaD1 LYS 50 HD2 -1.07 -0.03 -0.13 -0.04 1.69 0.42 3kdaD1 LYS 50 HD3 -0.31 -0.06 -0.11 -0.04 1.68 1.16 3kdaD1 LYS 50 HE2 -0.30 0.04 -0.14 -0.04 2.99 2.55 3kdaD1 LYS 50 HE3 -0.36 -0.00 -0.09 -0.04 2.99 2.50 3kdaD1 GLY 51 H -0.20 0.64 0.41 -0.55 8.43 8.73 3kdaD1 GLY 51 HA2 -0.46 0.09 0.56 -0.51 4.01 3.69 3kdaD1 GLY 51 HA3 -1.62 0.05 0.44 -0.51 4.01 2.37 3kdaD1 GLY 52 H -0.35 0.13 0.22 -0.55 8.43 7.88 3kdaD1 GLY 52 HA2 -0.14 0.08 0.45 -0.51 4.01 3.89 3kdaD1 GLY 52 HA3 -0.12 0.33 0.89 -0.51 4.01 4.60 3kdaD1 GLN 53 H -0.09 0.50 0.04 -0.55 8.47 8.37 3kdaD1 GLN 53 HA -0.11 0.11 0.61 -0.75 4.36 4.21 3kdaD1 GLN 53 HB2 -0.31 -0.04 -0.03 -0.04 2.15 1.73 3kdaD1 GLN 53 HB3 -0.17 0.02 -0.08 -0.04 2.02 1.76 3kdaD1 GLN 53 HG2 -0.16 -0.05 -0.12 -0.04 2.40 2.03 3kdaD1 GLN 53 HG3 -0.41 0.09 -0.11 -0.04 2.39 1.93 3kdaD1 GLN 53 HE21 -0.13 -0.04 -0.04 -0.04 6.97 6.72 3kdaD1 GLN 53 HE22 -0.20 0.01 -0.05 -0.04 7.69 7.41 3kdaD1 GLY 54 H -0.09 0.12 0.09 -0.55 8.43 8.00 3kdaD1 GLY 54 HA2 -0.02 -0.03 0.29 -0.51 4.01 3.74 3kdaD1 GLY 54 HA3 -0.03 0.36 0.90 -0.51 4.01 4.73 3kdaD1 PRO 55 HA 0.11 0.04 0.45 -0.51 4.44 4.53 3kdaD1 PRO 55 HB2 0.35 0.05 0.00 -0.04 2.28 2.65 3kdaD1 PRO 55 HB3 0.16 0.06 0.14 -0.04 2.02 2.34 3kdaD1 PRO 55 HG2 0.13 0.41 0.11 -0.04 2.03 2.64 3kdaD1 PRO 55 HG3 0.08 -0.04 0.01 -0.04 2.03 2.04 3kdaD1 PRO 55 HD2 -0.07 0.25 0.38 -0.04 3.68 4.19 3kdaD1 PRO 55 HD3 0.02 0.02 0.19 -0.04 3.65 3.84 3kdaD1 LEU 56 H 0.14 0.14 0.21 -0.55 8.37 8.32 3kdaD1 LEU 56 HA 0.08 0.30 0.55 -0.75 4.35 4.53 3kdaD1 LEU 56 HB2 0.05 0.05 0.02 -0.04 1.64 1.71 3kdaD1 LEU 56 HB3 0.13 -0.03 0.12 -0.04 1.64 1.81 3kdaD1 LEU 56 HG -0.05 -0.04 -0.38 -0.04 1.64 1.13 3kdaD1 LEU 56 HD13 -0.11 0.04 -0.21 -0.04 0.93 0.62 3kdaD1 LEU 56 HD23 -0.20 -0.02 -0.10 -0.04 0.89 0.52 3kdaD1 VAL 57 H 0.01 0.80 0.39 -0.55 8.24 8.89 3kdaD1 VAL 57 HA -0.01 0.16 0.84 -0.75 4.13 4.36 3kdaD1 VAL 57 HB -0.15 -0.04 0.05 -0.04 2.12 1.94 3kdaD1 VAL 57 HG13 -0.22 -0.04 -0.27 -0.04 0.97 0.40 3kdaD1 VAL 57 HG23 -0.57 0.02 -0.17 -0.04 0.95 0.20 3kdaD1 MET 58 H 0.04 0.72 0.26 -0.55 8.47 8.94 3kdaD1 MET 58 HA -0.11 0.30 1.10 -0.75 4.52 5.06 3kdaD1 MET 58 HB2 -0.16 -0.01 0.05 -0.04 2.15 1.98 3kdaD1 MET 58 HB3 0.03 0.02 0.17 -0.04 2.03 2.22 3kdaD1 MET 58 HG2 -0.01 -0.08 -0.33 -0.04 2.63 2.17 3kdaD1 MET 58 HG3 -0.06 0.08 -0.01 -0.04 2.56 2.53 3kdaD1 MET 58 HE3 0.12 -0.00 -0.13 -0.04 2.10 2.05 3kdaD1 LEU 59 H -0.18 0.69 0.41 -0.55 8.37 8.74 3kdaD1 LEU 59 HA -0.54 0.24 0.94 -0.75 4.35 4.24 3kdaD1 LEU 59 HB2 -0.69 -0.04 0.13 -0.04 1.64 1.00 3kdaD1 LEU 59 HB3 -2.27 -0.08 -0.05 -0.04 1.64 -0.81 3kdaD1 LEU 59 HG -0.30 0.11 -0.21 -0.04 1.64 1.20 3kdaD1 LEU 59 HD13 -0.22 -0.02 -0.14 -0.04 0.93 0.51 3kdaD1 LEU 59 HD23 -0.53 0.01 -0.24 -0.04 0.89 0.09 3kdaD1 VAL 60 H -0.08 0.66 0.37 -0.55 8.24 8.63 3kdaD1 VAL 60 HA 0.23 0.18 1.00 -0.75 4.13 4.78 3kdaD1 VAL 60 HB 0.12 -0.08 0.14 -0.04 2.12 2.26 3kdaD1 VAL 60 HG13 0.02 0.04 -0.07 -0.04 0.97 0.92 3kdaD1 VAL 60 HG23 0.07 0.04 -0.24 -0.04 0.95 0.78 3kdaD1 HIS 61 H 0.51 0.22 0.09 -0.55 8.41 8.68 3kdaD1 HIS 61 HA 0.29 0.03 0.42 -0.75 4.63 4.61 3kdaD1 HIS 61 HB2 -0.07 -0.10 -0.02 -0.04 3.26 3.04 3kdaD1 HIS 61 HB3 0.23 0.05 -0.16 -0.04 3.20 3.28 3kdaD1 HIS 61 HD2 0.25 0.41 0.06 -0.04 6.97 7.65 3kdaD1 HIS 61 HE1 0.01 0.07 -0.08 -0.04 7.75 7.71 3kdaD1 GLY 62 H 0.05 0.08 0.03 -0.55 8.43 8.03 3kdaD1 GLY 62 HA2 -0.23 0.20 0.85 -0.51 4.01 4.31 3kdaD1 GLY 62 HA3 -0.20 -0.07 0.40 -0.51 4.01 3.62 3kdaD1 PHE 63 H 0.02 -0.02 0.21 -0.55 8.34 8.00 3kdaD1 PHE 63 HA -0.05 0.11 0.35 -0.75 4.62 4.27 3kdaD1 PHE 63 HB2 0.05 0.04 0.16 -0.04 3.15 3.36 3kdaD1 PHE 63 HB3 0.05 -0.03 0.16 -0.04 3.06 3.19 3kdaD1 PHE 63 HD2 -0.02 0.02 -0.06 -0.04 7.28 7.18 3kdaD1 PHE 63 HE2 -0.92 0.02 -0.07 -0.04 7.38 6.37 3kdaD1 PHE 63 HZ -0.19 0.02 -0.05 -0.04 7.32 7.05 3kdaD1 GLY 64 H -0.96 0.20 0.20 -0.55 8.43 7.32 3kdaD1 GLY 64 HA2 -1.16 0.03 0.36 -0.51 4.01 2.73 3kdaD1 GLY 64 HA3 -0.79 0.10 0.50 -0.51 4.01 3.31 3kdaD1 GLN 65 H -0.27 0.30 -0.24 -0.55 8.47 7.71 3kdaD1 GLN 65 HA -0.64 0.16 0.84 -0.75 4.36 3.97 3kdaD1 GLN 65 HB2 -0.19 0.01 -0.10 -0.04 2.15 1.82 3kdaD1 GLN 65 HB3 -0.46 -0.16 0.12 -0.04 2.02 1.48 3kdaD1 GLN 65 HG2 -1.09 0.14 -0.34 -0.04 2.40 1.08 3kdaD1 GLN 65 HG3 -0.33 0.16 -0.38 -0.04 2.39 1.81 3kdaD1 GLN 65 HE21 -0.12 -0.05 -0.05 -0.04 6.97 6.70 3kdaD1 GLN 65 HE22 -0.84 0.05 -0.07 -0.04 7.69 6.80 3kdaD1 THR 66 H -0.35 0.15 0.18 -0.55 8.28 7.70 3kdaD1 THR 66 HA -1.18 0.24 0.72 -0.75 4.39 3.41 3kdaD1 THR 66 HB -0.15 -0.04 0.18 -0.04 4.32 4.26 3kdaD1 THR 66 HG23 0.06 0.03 -0.20 -0.04 1.22 1.07 3kdaD1 TRP 67 H 0.15 0.21 0.07 -0.55 7.97 7.85 3kdaD1 TRP 67 HA 0.31 0.13 0.35 -0.75 4.62 4.66 3kdaD1 TRP 67 HB2 0.16 0.13 -0.01 -0.04 3.23 3.46 3kdaD1 TRP 67 HB3 0.13 0.06 -0.17 -0.04 3.23 3.20 3kdaD1 TRP 67 HD1 0.17 -0.06 -0.01 -0.04 7.22 7.28 3kdaD1 TRP 67 HE1 0.28 -0.03 -0.07 -0.04 10.20 10.34 3kdaD1 TRP 67 HE3 0.10 -0.02 -0.30 -0.04 7.59 7.33 3kdaD1 TRP 67 HZ2 0.18 0.10 -0.37 -0.04 7.44 7.31 3kdaD1 TRP 67 HZ3 0.00 0.02 -0.12 -0.04 7.13 6.99 3kdaD1 TRP 67 HH2 0.17 0.25 -0.07 -0.04 7.19 7.50 3kdaD1 TYR 68 H -1.19 -0.01 -0.59 -0.55 8.29 5.95 3kdaD1 TYR 68 HA -1.70 0.15 0.14 -0.75 4.56 2.39 3kdaD1 TYR 68 HB2 -2.21 0.01 -0.04 -0.04 3.06 0.78 3kdaD1 TYR 68 HB3 -1.42 -0.03 -0.05 -0.04 2.98 1.44 3kdaD1 TYR 68 HD2 -0.93 0.03 -0.10 -0.04 7.15 6.11 3kdaD1 TYR 68 HE2 -0.38 0.09 -0.01 -0.04 6.85 6.51 3kdaD1 GLU 69 H -0.35 0.40 -0.33 -0.55 8.60 7.77 3kdaD1 GLU 69 HA -0.24 0.06 0.33 -0.75 4.29 3.69 3kdaD1 GLU 69 HB2 -0.41 -0.05 0.03 -0.04 2.09 1.61 3kdaD1 GLU 69 HB3 -0.31 -0.05 0.07 -0.04 1.99 1.66 3kdaD1 GLU 69 HG2 -0.48 0.21 0.01 -0.04 2.34 2.04 3kdaD1 GLU 69 HG3 -1.69 0.07 -0.26 -0.04 2.34 0.42 3kdaD1 TRP 70 H -0.10 0.54 -0.40 -0.55 7.97 7.47 3kdaD1 TRP 70 HA -0.09 0.08 0.62 -0.75 4.62 4.47 3kdaD1 TRP 70 HB2 0.11 0.19 -0.01 -0.04 3.23 3.48 3kdaD1 TRP 70 HB3 0.02 -0.04 0.06 -0.04 3.23 3.23 3kdaD1 TRP 70 HD1 0.18 0.11 -0.02 -0.04 7.22 7.45 3kdaD1 TRP 70 HE1 0.17 -0.08 -0.57 -0.04 10.20 9.68 3kdaD1 TRP 70 HE3 -0.03 -0.03 -0.09 -0.04 7.59 7.40 3kdaD1 TRP 70 HZ2 0.12 0.14 -0.30 -0.04 7.44 7.36 3kdaD1 TRP 70 HZ3 -0.05 -0.01 -0.17 -0.04 7.13 6.86 3kdaD1 TRP 70 HH2 0.01 0.00 -0.31 -0.04 7.19 6.86 3kdaD1 HIS 71 H -0.26 0.58 -0.34 -0.55 8.41 7.85 3kdaD1 HIS 71 HA 0.01 0.07 0.12 -0.75 4.63 4.07 3kdaD1 HIS 71 HB2 -0.11 0.03 0.08 -0.04 3.26 3.22 3kdaD1 HIS 71 HB3 -0.71 0.02 0.12 -0.04 3.20 2.59 3kdaD1 HIS 71 HD2 -0.14 -0.01 -0.20 -0.04 6.97 6.58 3kdaD1 HIS 71 HE1 -0.45 -0.05 -0.03 -0.04 7.75 7.17 3kdaD1 GLN 72 H -0.54 0.11 -0.35 -0.55 8.47 7.15 3kdaD1 GLN 72 HA -0.19 0.16 0.67 -0.75 4.36 4.24 3kdaD1 GLN 72 HB2 -0.26 0.03 0.03 -0.04 2.15 1.91 3kdaD1 GLN 72 HB3 -0.17 -0.01 0.01 -0.04 2.02 1.81 3kdaD1 GLN 72 HG2 -0.41 0.02 -0.04 -0.04 2.40 1.94 3kdaD1 GLN 72 HG3 -1.04 -0.03 -0.03 -0.04 2.39 1.25 3kdaD1 GLN 72 HE21 -0.21 -0.00 0.12 -0.04 6.97 6.84 3kdaD1 GLN 72 HE22 -0.37 0.00 0.02 -0.04 7.69 7.30 3kdaD1 LEU 73 H -0.02 0.10 -0.14 -0.55 8.37 7.77 3kdaD1 LEU 73 HA 0.03 0.06 0.53 -0.75 4.35 4.22 3kdaD1 LEU 73 HB2 0.14 -0.05 0.05 -0.04 1.64 1.74 3kdaD1 LEU 73 HB3 0.24 0.09 0.09 -0.04 1.64 2.02 3kdaD1 LEU 73 HG 0.05 0.04 -0.28 -0.04 1.64 1.40 3kdaD1 LEU 73 HD13 0.04 -0.02 0.01 -0.04 0.93 0.93 3kdaD1 LEU 73 HD23 0.08 -0.00 -0.12 -0.04 0.89 0.81 3kdaD1 MET 74 H 0.04 0.42 -0.21 -0.55 8.47 8.17 3kdaD1 MET 74 HA 0.10 0.01 0.11 -0.75 4.52 3.98 3kdaD1 MET 74 HB2 -0.20 0.07 -0.02 -0.04 2.15 1.96 3kdaD1 MET 74 HB3 -0.55 0.01 -0.17 -0.04 2.03 1.29 3kdaD1 MET 74 HG2 0.07 0.00 -0.15 -0.04 2.63 2.51 3kdaD1 MET 74 HG3 0.14 0.04 -0.06 -0.04 2.56 2.64 3kdaD1 MET 74 HE3 -0.26 0.01 -0.19 -0.04 2.10 1.61 3kdaD1 PRO 75 HA 0.36 0.11 0.35 -0.51 4.44 4.75 3kdaD1 PRO 75 HB2 0.09 0.01 -0.06 -0.04 2.28 2.28 3kdaD1 PRO 75 HB3 0.16 0.04 0.03 -0.04 2.02 2.21 3kdaD1 PRO 75 HG2 0.05 0.03 0.05 -0.04 2.03 2.12 3kdaD1 PRO 75 HG3 0.06 0.01 0.01 -0.04 2.03 2.07 3kdaD1 PRO 75 HD2 0.01 0.18 -0.40 -0.04 3.68 3.44 3kdaD1 PRO 75 HD3 -0.07 0.13 -0.02 -0.04 3.65 3.65 3kdaD1 GLU 76 H 0.08 0.26 -0.34 -0.55 8.60 8.05 3kdaD1 GLU 76 HA 0.07 0.05 0.45 -0.75 4.29 4.11 3kdaD1 GLU 76 HB2 0.05 0.09 0.10 -0.04 2.09 2.30 3kdaD1 GLU 76 HB3 0.05 -0.05 0.00 -0.04 1.99 1.95 3kdaD1 GLU 76 HG2 0.04 -0.04 -0.01 -0.04 2.34 2.28 3kdaD1 GLU 76 HG3 0.03 0.13 0.05 -0.04 2.34 2.51 3kdaD1 LEU 77 H 0.11 0.56 -0.07 -0.55 8.37 8.42 3kdaD1 LEU 77 HA 0.18 0.03 0.40 -0.75 4.35 4.20 3kdaD1 LEU 77 HB2 0.07 0.03 -0.01 -0.04 1.64 1.69 3kdaD1 LEU 77 HB3 0.12 0.09 -0.10 -0.04 1.64 1.71 3kdaD1 LEU 77 HG -0.02 0.05 -0.13 -0.04 1.64 1.50 3kdaD1 LEU 77 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 3kdaD1 LEU 77 HD23 -0.13 -0.02 -0.17 -0.04 0.89 0.53 3kdaD1 ALA 78 H 0.20 0.41 -0.37 -0.55 8.40 8.09 3kdaD1 ALA 78 HA 0.13 0.29 0.38 -0.75 4.34 4.39 3kdaD1 ALA 78 HB3 0.15 -0.01 0.01 -0.04 1.41 1.51 3kdaD1 LYS 79 H 0.11 0.31 -0.64 -0.55 8.42 7.65 3kdaD1 LYS 79 HA 0.07 0.02 0.58 -0.75 4.32 4.24 3kdaD1 LYS 79 HB2 0.06 0.13 0.09 -0.04 1.87 2.11 3kdaD1 LYS 79 HB3 0.05 -0.08 0.10 -0.04 1.79 1.81 3kdaD1 LYS 79 HG2 0.06 -0.08 0.03 -0.04 1.46 1.43 3kdaD1 LYS 79 HG3 0.08 0.21 0.08 -0.04 1.46 1.79 3kdaD1 LYS 79 HD2 0.05 0.03 0.07 -0.04 1.69 1.80 3kdaD1 LYS 79 HD3 0.04 -0.08 0.02 -0.04 1.68 1.62 3kdaD1 LYS 79 HE2 0.06 0.00 -0.04 -0.04 2.99 2.97 3kdaD1 LYS 79 HE3 0.06 -0.02 -0.06 -0.04 2.99 2.93 3kdaD1 ARG 80 H 0.10 0.36 -0.11 -0.55 8.46 8.26 3kdaD1 ARG 80 HA 0.01 0.29 1.03 -0.75 4.34 4.92 3kdaD1 ARG 80 HB2 -0.28 0.01 0.02 -0.04 1.90 1.62 3kdaD1 ARG 80 HB3 -0.27 -0.06 0.12 -0.04 1.80 1.55 3kdaD1 ARG 80 HG2 -0.02 0.12 -0.14 -0.04 1.67 1.60 3kdaD1 ARG 80 HG3 0.01 -0.09 -0.20 -0.04 1.67 1.35 3kdaD1 ARG 80 HD2 -0.12 -0.03 -0.05 -0.04 3.22 2.97 3kdaD1 ARG 80 HD3 -0.41 0.03 -0.05 -0.04 3.22 2.75 3kdaD1 PHE 81 H 0.15 0.20 0.18 -0.55 8.34 8.32 3kdaD1 PHE 81 HA 0.05 0.11 0.87 -0.75 4.62 4.89 3kdaD1 PHE 81 HB2 0.02 -0.09 -0.19 -0.04 3.15 2.85 3kdaD1 PHE 81 HB3 0.02 0.19 -0.10 -0.04 3.06 3.13 3kdaD1 PHE 81 HD2 0.02 0.11 -0.10 -0.04 7.28 7.28 3kdaD1 PHE 81 HE2 -0.05 0.02 -0.13 -0.04 7.38 7.18 3kdaD1 PHE 81 HZ -0.12 0.15 -0.42 -0.04 7.32 6.89 3kdaD1 THR 82 H 0.13 0.46 -0.44 -0.55 8.28 7.88 3kdaD1 THR 82 HA -0.04 0.12 0.53 -0.75 4.39 4.25 3kdaD1 THR 82 HB 0.01 -0.07 -0.15 -0.04 4.32 4.07 3kdaD1 THR 82 HG23 -0.11 0.00 -0.24 -0.04 1.22 0.84 3kdaD1 VAL 83 H -0.04 0.84 0.30 -0.55 8.24 8.79 3kdaD1 VAL 83 HA 0.00 0.27 0.98 -0.75 4.13 4.63 3kdaD1 VAL 83 HB 0.30 -0.03 0.06 -0.04 2.12 2.40 3kdaD1 VAL 83 HG13 0.08 -0.03 -0.20 -0.04 0.97 0.78 3kdaD1 VAL 83 HG23 0.13 0.04 -0.37 -0.04 0.95 0.72 3kdaD1 ILE 84 H -0.08 0.69 0.38 -0.55 8.25 8.70 3kdaD1 ILE 84 HA -0.06 0.27 1.02 -0.75 4.18 4.66 3kdaD1 ILE 84 HB -0.37 0.03 -0.12 -0.04 1.89 1.39 3kdaD1 ILE 84 HG12 -0.18 -0.05 -0.29 -0.04 1.49 0.92 3kdaD1 ILE 84 HG13 -0.27 -0.01 -0.14 -0.04 1.21 0.75 3kdaD1 ILE 84 HG23 -0.19 0.01 -0.01 -0.04 0.93 0.69 3kdaD1 ILE 84 HD13 -0.83 -0.00 -0.19 -0.04 0.88 -0.18 3kdaD1 ALA 85 H 0.02 0.62 0.25 -0.55 8.40 8.75 3kdaD1 ALA 85 HA 0.05 0.37 1.09 -0.75 4.34 5.11 3kdaD1 ALA 85 HB3 0.30 -0.04 0.11 -0.04 1.41 1.74 3kdaD1 PRO 86 HA 0.13 0.15 0.88 -0.51 4.44 5.09 3kdaD1 PRO 86 HB2 0.16 0.12 -0.13 -0.04 2.28 2.39 3kdaD1 PRO 86 HB3 0.09 0.02 -0.00 -0.04 2.02 2.09 3kdaD1 PRO 86 HG2 0.13 -0.06 -0.04 -0.04 2.03 2.02 3kdaD1 PRO 86 HG3 0.05 0.06 -0.05 -0.04 2.03 2.05 3kdaD1 PRO 86 HD2 0.09 0.48 0.30 -0.04 3.68 4.51 3kdaD1 PRO 86 HD3 0.00 0.14 -0.10 -0.04 3.65 3.65 3kdaD1 ASP 87 H 0.23 0.60 0.27 -0.55 8.40 8.96 3kdaD1 ASP 87 HA 0.53 -0.08 0.77 -0.75 4.63 5.10 3kdaD1 ASP 87 HB2 0.34 0.01 0.21 -0.04 2.71 3.24 3kdaD1 ASP 87 HB3 0.33 0.33 -0.05 -0.04 2.70 3.28 3kdaD1 LEU 88 H 0.65 0.02 -0.01 -0.55 8.37 8.48 3kdaD1 LEU 88 HA 0.13 0.12 0.40 -0.75 4.35 4.23 3kdaD1 LEU 88 HB2 0.07 -0.10 -0.04 -0.04 1.64 1.53 3kdaD1 LEU 88 HB3 0.09 0.11 -0.07 -0.04 1.64 1.73 3kdaD1 LEU 88 HG -0.58 -0.06 -0.06 -0.04 1.64 0.90 3kdaD1 LEU 88 HD13 -0.50 0.02 -0.16 -0.04 0.93 0.25 3kdaD1 LEU 88 HD23 -0.05 0.02 -0.05 -0.04 0.89 0.77 3kdaD1 PRO 89 HA 0.07 0.17 0.30 -0.51 4.44 4.46 3kdaD1 PRO 89 HB2 -0.01 -0.05 0.09 -0.04 2.28 2.27 3kdaD1 PRO 89 HB3 -0.22 0.07 -0.00 -0.04 2.02 1.83 3kdaD1 PRO 89 HG2 0.00 -0.01 0.11 -0.04 2.03 2.09 3kdaD1 PRO 89 HG3 -0.14 0.07 0.06 -0.04 2.03 1.98 3kdaD1 PRO 89 HD2 0.21 0.05 0.17 -0.04 3.68 4.07 3kdaD1 PRO 89 HD3 0.13 0.15 0.18 -0.04 3.65 4.07 3kdaD1 GLY 90 H 0.14 0.41 -0.52 -0.55 8.43 7.91 3kdaD1 GLY 90 HA2 0.25 -0.02 0.15 -0.51 4.01 3.88 3kdaD1 GLY 90 HA3 0.28 -0.00 0.40 -0.51 4.01 4.17 3kdaD1 LEU 91 H 0.26 0.54 -0.59 -0.55 8.37 8.04 3kdaD1 LEU 91 HA 0.15 0.15 0.78 -0.75 4.35 4.68 3kdaD1 LEU 91 HB2 0.32 -0.01 -0.08 -0.04 1.64 1.83 3kdaD1 LEU 91 HB3 0.19 -0.07 0.07 -0.04 1.64 1.79 3kdaD1 LEU 91 HG 0.36 0.15 -0.28 -0.04 1.64 1.83 3kdaD1 LEU 91 HD13 0.15 -0.03 -0.10 -0.04 0.93 0.91 3kdaD1 LEU 91 HD23 0.13 -0.00 -0.11 -0.04 0.89 0.86 3kdaD1 GLY 92 H 0.13 0.12 0.07 -0.55 8.43 8.21 3kdaD1 GLY 92 HA2 0.22 0.01 0.33 -0.51 4.01 4.05 3kdaD1 GLY 92 HA3 0.25 -0.13 0.52 -0.51 4.01 4.14 3kdaD1 GLN 93 H 0.26 0.01 0.21 -0.55 8.47 8.41 3kdaD1 GLN 93 HA 0.15 0.24 0.74 -0.75 4.36 4.74 3kdaD1 GLN 93 HB2 -0.44 -0.07 0.11 -0.04 2.15 1.71 3kdaD1 GLN 93 HB3 0.09 0.05 0.17 -0.04 2.02 2.29 3kdaD1 GLN 93 HG2 0.02 0.11 -0.02 -0.04 2.40 2.47 3kdaD1 GLN 93 HG3 0.05 -0.12 -0.23 -0.04 2.39 2.05 3kdaD1 GLN 93 HE21 -0.31 -0.00 0.04 -0.04 6.97 6.66 3kdaD1 GLN 93 HE22 -0.33 0.04 0.03 -0.04 7.69 7.38 3kdaD1 SER 94 H 0.25 0.51 -0.08 -0.55 8.46 8.58 3kdaD1 SER 94 HA 0.23 0.15 0.92 -0.75 4.49 5.04 3kdaD1 SER 94 HB2 0.21 0.24 -0.10 -0.04 3.95 4.26 3kdaD1 SER 94 HB3 0.14 0.07 -0.06 -0.04 3.93 4.04 3kdaD1 GLU 95 H 0.09 0.60 0.29 -0.55 8.60 9.03 3kdaD1 GLU 95 HA -0.03 0.08 0.49 -0.75 4.29 4.08 3kdaD1 GLU 95 HB2 -0.01 -0.13 0.15 -0.04 2.09 2.07 3kdaD1 GLU 95 HB3 -0.05 0.11 0.10 -0.04 1.99 2.12 3kdaD1 GLU 95 HG2 -0.06 0.01 0.07 -0.04 2.34 2.33 3kdaD1 GLU 95 HG3 0.01 0.09 0.14 -0.04 2.34 2.54 3kdaD1 PRO 96 HA 0.02 0.06 0.29 -0.51 4.44 4.30 3kdaD1 PRO 96 HB2 -0.01 0.06 -0.07 -0.04 2.28 2.21 3kdaD1 PRO 96 HB3 0.12 0.03 0.06 -0.04 2.02 2.19 3kdaD1 PRO 96 HG2 -0.03 -0.00 0.07 -0.04 2.03 2.02 3kdaD1 PRO 96 HG3 0.12 0.08 0.09 -0.04 2.03 2.28 3kdaD1 PRO 96 HD2 -0.11 0.07 0.20 -0.04 3.68 3.80 3kdaD1 PRO 96 HD3 -0.17 0.18 0.20 -0.04 3.65 3.83 3kdaD1 PRO 97 HA -0.43 0.09 0.51 -0.51 4.44 4.09 3kdaD1 PRO 97 HB2 -0.13 -0.17 -0.01 -0.04 2.28 1.93 3kdaD1 PRO 97 HB3 -0.28 0.07 0.11 -0.04 2.02 1.88 3kdaD1 PRO 97 HG2 -1.07 -0.05 -0.16 -0.04 2.03 0.70 3kdaD1 PRO 97 HG3 -1.09 0.08 -0.08 -0.04 2.03 0.90 3kdaD1 PRO 97 HD2 -0.40 0.07 0.06 -0.04 3.68 3.37 3kdaD1 PRO 97 HD3 -0.30 0.17 -0.05 -0.04 3.65 3.42 3kdaD1 LYS 98 H 0.11 0.15 0.15 -0.55 8.42 8.28 3kdaD1 LYS 98 HA 0.01 0.20 0.69 -0.75 4.32 4.47 3kdaD1 LYS 98 HB2 0.11 0.04 0.08 -0.04 1.87 2.07 3kdaD1 LYS 98 HB3 0.05 -0.02 0.07 -0.04 1.79 1.85 3kdaD1 LYS 98 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 3kdaD1 LYS 98 HG3 0.00 0.06 -0.12 -0.04 1.46 1.36 3kdaD1 LYS 98 HD2 0.05 0.06 -0.05 -0.04 1.69 1.71 3kdaD1 LYS 98 HD3 0.03 -0.07 0.01 -0.04 1.68 1.61 3kdaD1 LYS 98 HE2 0.01 -0.08 0.01 -0.04 2.99 2.89 3kdaD1 LYS 98 HE3 0.00 0.04 0.03 -0.04 2.99 3.02 3kdaD1 THR 99 H 0.15 -0.04 -0.07 -0.55 8.28 7.78 3kdaD1 THR 99 HA 0.04 0.20 0.79 -0.75 4.39 4.68 3kdaD1 THR 99 HB 0.03 -0.02 -0.00 -0.04 4.32 4.28 3kdaD1 THR 99 HG23 0.01 0.01 -0.02 -0.04 1.22 1.19 3kdaD1 GLY 100 H 0.03 0.23 0.10 -0.55 8.43 8.25 3kdaD1 GLY 100 HA2 0.01 0.16 0.25 -0.51 4.01 3.92 3kdaD1 GLY 100 HA3 0.05 0.01 0.38 -0.51 4.01 3.93 3kdaD1 TYR 101 H 0.18 0.15 0.10 -0.55 8.29 8.18 3kdaD1 TYR 101 HA -0.05 0.24 0.72 -0.75 4.56 4.71 3kdaD1 TYR 101 HB2 -0.09 0.03 -0.06 -0.04 3.06 2.90 3kdaD1 TYR 101 HB3 -0.32 0.01 -0.10 -0.04 2.98 2.53 3kdaD1 TYR 101 HD2 -0.84 -0.02 -0.06 -0.04 7.15 6.19 3kdaD1 TYR 101 HE2 -0.15 0.09 -0.05 -0.04 6.85 6.70 3kdaD1 SER 102 H 0.11 -0.01 -0.08 -0.55 8.46 7.93 3kdaD1 SER 102 HA 0.13 0.20 0.59 -0.75 4.49 4.65 3kdaD1 SER 102 HB2 0.07 0.01 0.06 -0.04 3.95 4.05 3kdaD1 SER 102 HB3 0.08 0.07 0.10 -0.04 3.93 4.13 3kdaD1 GLY 103 H 0.10 0.15 0.17 -0.55 8.43 8.31 3kdaD1 GLY 103 HA2 0.21 0.12 0.28 -0.51 4.01 4.11 3kdaD1 GLY 103 HA3 0.15 0.18 0.40 -0.51 4.01 4.22 3kdaD1 GLU 104 H 0.08 0.05 -0.18 -0.55 8.60 8.00 3kdaD1 GLU 104 HA 0.05 0.11 0.29 -0.75 4.29 3.98 3kdaD1 GLU 104 HB2 0.05 -0.02 0.06 -0.04 2.09 2.13 3kdaD1 GLU 104 HB3 0.03 0.01 -0.06 -0.04 1.99 1.93 3kdaD1 GLU 104 HG2 0.01 0.03 -0.05 -0.04 2.34 2.28 3kdaD1 GLU 104 HG3 0.01 0.01 -0.02 -0.04 2.34 2.30 3kdaD1 GLN 105 H 0.07 0.02 -0.40 -0.55 8.47 7.62 3kdaD1 GLN 105 HA -0.00 0.10 0.47 -0.75 4.36 4.18 3kdaD1 GLN 105 HB2 0.08 0.04 -0.11 -0.04 2.15 2.12 3kdaD1 GLN 105 HB3 0.06 -0.02 -0.05 -0.04 2.02 1.96 3kdaD1 GLN 105 HG2 0.02 0.07 -0.07 -0.04 2.40 2.37 3kdaD1 GLN 105 HG3 0.04 -0.07 -0.09 -0.04 2.39 2.23 3kdaD1 GLN 105 HE21 0.04 0.13 -0.23 -0.04 6.97 6.87 3kdaD1 GLN 105 HE22 0.03 0.03 -0.18 -0.04 7.69 7.53 3kdaD1 VAL 106 H 0.15 0.56 -0.13 -0.55 8.24 8.27 3kdaD1 VAL 106 HA 0.39 0.02 0.46 -0.75 4.13 4.24 3kdaD1 VAL 106 HB 0.26 0.06 0.07 -0.04 2.12 2.47 3kdaD1 VAL 106 HG13 0.28 -0.00 0.01 -0.04 0.97 1.21 3kdaD1 VAL 106 HG23 0.25 0.02 0.01 -0.04 0.95 1.18 3kdaD1 ALA 107 H 0.13 0.49 -0.21 -0.55 8.40 8.27 3kdaD1 ALA 107 HA 0.15 0.21 0.45 -0.75 4.34 4.39 3kdaD1 ALA 107 HB3 0.08 -0.01 -0.02 -0.04 1.41 1.42 3kdaD1 VAL 108 H 0.02 0.33 -0.47 -0.55 8.24 7.57 3kdaD1 VAL 108 HA 0.05 0.03 0.42 -0.75 4.13 3.88 3kdaD1 VAL 108 HB -0.27 0.18 0.14 -0.04 2.12 2.13 3kdaD1 VAL 108 HG13 -0.15 -0.02 -0.11 -0.04 0.97 0.64 3kdaD1 VAL 108 HG23 -0.05 0.06 0.06 -0.04 0.95 0.98 3kdaD1 TYR 109 H 0.01 0.35 -0.15 -0.55 8.29 7.95 3kdaD1 TYR 109 HA 0.05 -0.01 0.35 -0.75 4.56 4.20 3kdaD1 TYR 109 HB2 0.07 0.17 0.18 -0.04 3.06 3.44 3kdaD1 TYR 109 HB3 0.06 -0.02 0.01 -0.04 2.98 3.00 3kdaD1 TYR 109 HD2 0.04 0.04 0.10 -0.04 7.15 7.28 3kdaD1 TYR 109 HE2 -0.01 0.05 0.06 -0.04 6.85 6.90 3kdaD1 LEU 110 H 0.21 0.39 -0.13 -0.55 8.37 8.30 3kdaD1 LEU 110 HA 0.11 0.02 0.41 -0.75 4.35 4.14 3kdaD1 LEU 110 HB2 0.16 0.11 0.11 -0.04 1.64 1.98 3kdaD1 LEU 110 HB3 0.11 -0.03 -0.02 -0.04 1.64 1.67 3kdaD1 LEU 110 HG 0.18 0.10 0.03 -0.04 1.64 1.91 3kdaD1 LEU 110 HD13 0.11 0.04 -0.10 -0.04 0.93 0.94 3kdaD1 LEU 110 HD23 0.12 -0.02 -0.10 -0.04 0.89 0.85 3kdaD1 HIS 111 H 0.21 0.68 -0.10 -0.55 8.41 8.65 3kdaD1 HIS 111 HA 0.12 0.04 0.40 -0.75 4.63 4.44 3kdaD1 HIS 111 HB2 0.09 0.00 0.09 -0.04 3.26 3.41 3kdaD1 HIS 111 HB3 0.05 0.04 0.16 -0.04 3.20 3.40 3kdaD1 HIS 111 HD2 0.33 0.02 -0.02 -0.04 6.97 7.25 3kdaD1 HIS 111 HE1 0.04 -0.02 -0.05 -0.04 7.75 7.68 3kdaD1 LYS 112 H 0.05 0.63 -0.09 -0.55 8.42 8.46 3kdaD1 LYS 112 HA -0.19 0.02 0.36 -0.75 4.32 3.76 3kdaD1 LYS 112 HB2 0.01 0.09 0.12 -0.04 1.87 2.05 3kdaD1 LYS 112 HB3 -0.04 -0.07 0.01 -0.04 1.79 1.66 3kdaD1 LYS 112 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.37 3kdaD1 LYS 112 HG3 0.03 0.14 0.08 -0.04 1.46 1.66 3kdaD1 LYS 112 HD2 -0.04 -0.02 -0.07 -0.04 1.69 1.52 3kdaD1 LYS 112 HD3 -0.02 -0.06 -0.01 -0.04 1.68 1.55 3kdaD1 LYS 112 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 3kdaD1 LYS 112 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3kdaD1 LEU 113 H 0.01 0.55 -0.23 -0.55 8.37 8.16 3kdaD1 LEU 113 HA -0.05 -0.00 0.39 -0.75 4.35 3.94 3kdaD1 LEU 113 HB2 0.06 0.03 0.08 -0.04 1.64 1.77 3kdaD1 LEU 113 HB3 0.01 0.10 0.12 -0.04 1.64 1.83 3kdaD1 LEU 113 HG -0.02 0.01 -0.32 -0.04 1.64 1.27 3kdaD1 LEU 113 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 3kdaD1 LEU 113 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.71 3kdaD1 ALA 114 H -0.14 0.59 -0.16 -0.55 8.40 8.14 3kdaD1 ALA 114 HA -0.23 -0.00 0.34 -0.75 4.34 3.69 3kdaD1 ALA 114 HB3 -0.90 0.04 0.08 -0.04 1.41 0.58 3kdaD1 ARG 115 H -0.25 0.51 -0.23 -0.55 8.46 7.95 3kdaD1 ARG 115 HA -0.09 0.00 0.17 -0.75 4.34 3.66 3kdaD1 ARG 115 HB2 -0.22 0.03 0.07 -0.04 1.90 1.74 3kdaD1 ARG 115 HB3 -0.12 0.00 -0.00 -0.04 1.80 1.64 3kdaD1 ARG 115 HG2 -0.43 0.16 0.02 -0.04 1.67 1.38 3kdaD1 ARG 115 HG3 -0.35 0.00 -0.04 -0.04 1.67 1.24 3kdaD1 ARG 115 HD2 0.06 0.09 -0.07 -0.04 3.22 3.26 3kdaD1 ARG 115 HD3 0.26 -0.01 -0.01 -0.04 3.22 3.41 3kdaD1 GLN 116 H -0.20 0.48 -0.38 -0.55 8.47 7.82 3kdaD1 GLN 116 HA -0.24 -0.01 0.48 -0.75 4.36 3.85 3kdaD1 GLN 116 HB2 -0.58 0.22 0.11 -0.04 2.15 1.86 3kdaD1 GLN 116 HB3 -0.63 -0.09 0.03 -0.04 2.02 1.29 3kdaD1 GLN 116 HG2 -0.18 -0.08 0.04 -0.04 2.40 2.14 3kdaD1 GLN 116 HG3 -0.17 0.28 0.07 -0.04 2.39 2.52 3kdaD1 GLN 116 HE21 -0.03 0.16 0.01 -0.04 6.97 7.07 3kdaD1 GLN 116 HE22 -0.06 -0.07 -0.02 -0.04 7.69 7.51 3kdaD1 PHE 117 H -0.11 0.37 -0.37 -0.55 8.34 7.68 3kdaD1 PHE 117 HA -0.08 0.13 0.80 -0.75 4.62 4.72 3kdaD1 PHE 117 HB2 -0.19 0.09 0.03 -0.04 3.15 3.05 3kdaD1 PHE 117 HB3 -0.11 -0.04 0.00 -0.04 3.06 2.87 3kdaD1 PHE 117 HD2 -0.18 0.09 -0.06 -0.04 7.28 7.09 3kdaD1 PHE 117 HE2 -0.30 -0.04 -0.12 -0.04 7.38 6.88 3kdaD1 PHE 117 HZ -0.13 -0.05 -0.14 -0.04 7.32 6.95 3kdaD1 SER 118 H -0.03 0.28 -0.04 -0.55 8.46 8.13 3kdaD1 SER 118 HA 0.05 0.11 0.80 -0.75 4.49 4.70 3kdaD1 SER 118 HB2 0.06 -0.05 -0.09 -0.04 3.95 3.83 3kdaD1 SER 118 HB3 0.08 0.02 0.10 -0.04 3.93 4.08 3kdaD1 PRO 119 HA -0.00 0.06 0.48 -0.51 4.44 4.47 3kdaD1 PRO 119 HB2 -0.01 -0.05 -0.03 -0.04 2.28 2.15 3kdaD1 PRO 119 HB3 -0.04 0.09 0.11 -0.04 2.02 2.14 3kdaD1 PRO 119 HG2 -0.01 -0.06 0.02 -0.04 2.03 1.94 3kdaD1 PRO 119 HG3 -0.04 0.03 0.00 -0.04 2.03 1.98 3kdaD1 PRO 119 HD2 0.00 0.16 -0.29 -0.04 3.68 3.51 3kdaD1 PRO 119 HD3 -0.05 0.27 -0.38 -0.04 3.65 3.43 3kdaD1 ASP 120 H 0.03 0.09 -0.24 -0.55 8.40 7.73 3kdaD1 ASP 120 HA 0.02 0.20 0.72 -0.75 4.63 4.81 3kdaD1 ASP 120 HB2 0.02 0.01 -0.02 -0.04 2.71 2.68 3kdaD1 ASP 120 HB3 0.02 -0.02 0.11 -0.04 2.70 2.77 3kdaD1 ARG 121 H 0.07 0.30 -0.20 -0.55 8.46 8.08 3kdaD1 ARG 121 HA 0.04 0.15 0.80 -0.75 4.34 4.58 3kdaD1 ARG 121 HB2 0.08 -0.06 -0.01 -0.04 1.90 1.87 3kdaD1 ARG 121 HB3 0.07 0.14 0.07 -0.04 1.80 2.04 3kdaD1 ARG 121 HG2 0.04 0.11 -0.10 -0.04 1.67 1.67 3kdaD1 ARG 121 HG3 0.04 -0.13 -0.27 -0.04 1.67 1.27 3kdaD1 ARG 121 HD2 0.06 0.07 0.01 -0.04 3.22 3.32 3kdaD1 ARG 121 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.15 3kdaD1 PRO 122 HA 0.00 0.20 0.63 -0.51 4.44 4.77 3kdaD1 PRO 122 HB2 -0.04 -0.10 -0.22 -0.04 2.28 1.88 3kdaD1 PRO 122 HB3 -0.07 0.10 -0.38 -0.04 2.02 1.62 3kdaD1 PRO 122 HG2 -0.00 -0.04 0.03 -0.04 2.03 1.98 3kdaD1 PRO 122 HG3 -0.00 0.15 0.06 -0.04 2.03 2.20 3kdaD1 PRO 122 HD2 0.04 0.04 0.21 -0.04 3.68 3.92 3kdaD1 PRO 122 HD3 0.03 0.10 0.20 -0.04 3.65 3.93 3kdaD1 PHE 123 H -0.42 0.66 0.44 -0.55 8.34 8.46 3kdaD1 PHE 123 HA 0.03 0.19 1.04 -0.75 4.62 5.13 3kdaD1 PHE 123 HB2 0.01 0.05 0.08 -0.04 3.15 3.25 3kdaD1 PHE 123 HB3 0.03 -0.00 0.02 -0.04 3.06 3.06 3kdaD1 PHE 123 HD2 0.02 0.18 -0.12 -0.04 7.28 7.32 3kdaD1 PHE 123 HE2 0.06 -0.06 -0.08 -0.04 7.38 7.27 3kdaD1 PHE 123 HZ 0.19 -0.07 -0.08 -0.04 7.32 7.32 3kdaD1 ASP 124 H 0.14 0.73 0.44 -0.55 8.40 9.16 3kdaD1 ASP 124 HA -0.03 0.10 0.99 -0.75 4.63 4.93 3kdaD1 ASP 124 HB2 -0.11 -0.00 0.20 -0.04 2.71 2.76 3kdaD1 ASP 124 HB3 -0.09 -0.02 0.03 -0.04 2.70 2.58 3kdaD1 LEU 125 H -0.00 0.60 0.39 -0.55 8.37 8.81 3kdaD1 LEU 125 HA 0.08 0.28 1.05 -0.75 4.35 5.00 3kdaD1 LEU 125 HB2 0.21 0.06 -0.11 -0.04 1.64 1.75 3kdaD1 LEU 125 HB3 0.03 -0.03 0.10 -0.04 1.64 1.70 3kdaD1 LEU 125 HG 0.15 -0.05 -0.44 -0.04 1.64 1.27 3kdaD1 LEU 125 HD13 0.16 0.05 -0.06 -0.04 0.93 1.04 3kdaD1 LEU 125 HD23 0.20 -0.02 -0.15 -0.04 0.89 0.88 3kdaD1 VAL 126 H -0.08 0.77 0.36 -0.55 8.24 8.75 3kdaD1 VAL 126 HA 0.02 0.27 1.03 -0.75 4.13 4.70 3kdaD1 VAL 126 HB -0.46 -0.05 0.09 -0.04 2.12 1.67 3kdaD1 VAL 126 HG13 -0.14 -0.03 -0.16 -0.04 0.97 0.60 3kdaD1 VAL 126 HG23 -0.14 0.01 -0.21 -0.04 0.95 0.57 3kdaD1 ALA 127 H 0.25 0.65 0.35 -0.55 8.40 9.11 3kdaD1 ALA 127 HA 0.25 0.22 0.99 -0.75 4.34 5.05 3kdaD1 ALA 127 HB3 0.16 -0.03 -0.30 -0.04 1.41 1.20 3kdaD1 HIS 128 H 0.35 0.64 0.23 -0.55 8.41 9.08 3kdaD1 HIS 128 HA 0.05 0.33 0.94 -0.75 4.63 5.19 3kdaD1 HIS 128 HB2 0.25 0.00 -0.13 -0.04 3.26 3.35 3kdaD1 HIS 128 HB3 0.10 -0.06 0.06 -0.04 3.20 3.25 3kdaD1 HIS 128 HD2 -0.21 0.21 0.12 -0.04 6.97 7.04 3kdaD1 HIS 128 HE1 -0.06 -0.10 -0.01 -0.04 7.75 7.54 3kdaD1 ASP 129 H 0.03 0.54 0.15 -0.55 8.40 8.58 3kdaD1 ASP 129 HA -0.18 0.26 0.49 -0.75 4.63 4.45 3kdaD1 ASP 129 HB2 -0.74 0.10 -0.01 -0.04 2.71 2.02 3kdaD1 ASP 129 HB3 -0.40 -0.03 -0.05 -0.04 2.70 2.18 3kdaD1 ILE 130 H -0.48 -0.01 0.31 -0.55 8.25 7.53 3kdaD1 ILE 130 HA -1.56 0.05 0.41 -0.75 4.18 2.33 3kdaD1 ILE 130 HB -0.76 0.06 0.16 -0.04 1.89 1.30 3kdaD1 ILE 130 HG12 -0.34 -0.30 0.18 -0.04 1.49 1.00 3kdaD1 ILE 130 HG13 -0.48 0.17 -0.15 -0.04 1.21 0.72 3kdaD1 ILE 130 HG23 -1.64 0.01 0.10 -0.04 0.93 -0.65 3kdaD1 ILE 130 HD13 -0.55 0.04 -0.03 -0.04 0.88 0.29 3kdaD1 GLY 131 H -0.25 0.40 -0.39 -0.55 8.43 7.64 3kdaD1 GLY 131 HA2 -0.11 0.05 0.44 -0.51 4.01 3.88 3kdaD1 GLY 131 HA3 -0.03 0.17 0.12 -0.51 4.01 3.76 3kdaD1 ILE 132 H -0.20 0.58 -0.47 -0.55 8.25 7.61 3kdaD1 ILE 132 HA -0.43 0.07 0.38 -0.75 4.18 3.44 3kdaD1 ILE 132 HB -0.12 0.15 -0.07 -0.04 1.89 1.81 3kdaD1 ILE 132 HG12 -1.26 -0.01 -0.11 -0.04 1.49 0.07 3kdaD1 ILE 132 HG13 -0.25 -0.06 -0.36 -0.04 1.21 0.50 3kdaD1 ILE 132 HG23 -0.34 -0.00 -0.30 -0.04 0.93 0.25 3kdaD1 ILE 132 HD13 -0.10 -0.03 -0.21 -0.04 0.88 0.51 3kdaD1 TRP 133 H 0.05 0.16 -0.16 -0.55 7.97 7.47 3kdaD1 TRP 133 HA -0.03 0.03 0.39 -0.75 4.62 4.25 3kdaD1 TRP 133 HB2 -0.09 0.20 0.15 -0.04 3.23 3.45 3kdaD1 TRP 133 HB3 -0.04 -0.06 0.08 -0.04 3.23 3.17 3kdaD1 TRP 133 HD1 -0.13 -0.08 -0.06 -0.04 7.22 6.92 3kdaD1 TRP 133 HE1 -0.07 0.20 -0.02 -0.04 10.20 10.26 3kdaD1 TRP 133 HE3 -0.21 0.07 0.00 -0.04 7.59 7.41 3kdaD1 TRP 133 HZ2 -0.18 -0.01 -0.00 -0.04 7.44 7.20 3kdaD1 TRP 133 HZ3 -0.89 0.04 -0.14 -0.04 7.13 6.10 3kdaD1 TRP 133 HH2 -0.88 -0.02 0.01 -0.04 7.19 6.26 3kdaD1 ASN 134 H 0.11 0.37 -0.49 -0.55 8.53 7.98 3kdaD1 ASN 134 HA 0.20 0.07 0.53 -0.75 4.76 4.81 3kdaD1 ASN 134 HB2 0.03 0.09 0.04 -0.04 2.88 2.99 3kdaD1 ASN 134 HB3 0.14 -0.04 0.04 -0.04 2.79 2.89 3kdaD1 ASN 134 HD21 -0.59 -0.07 -0.05 -0.04 7.03 6.27 3kdaD1 ASN 134 HD22 -0.28 0.03 -0.14 -0.04 7.74 7.31 3kdaD1 THR 135 H 0.17 0.26 -0.44 -0.55 8.28 7.72 3kdaD1 THR 135 HA 0.16 0.18 1.02 -0.75 4.39 5.00 3kdaD1 THR 135 HB 0.24 -0.05 -0.06 -0.04 4.32 4.41 3kdaD1 THR 135 HG23 0.15 0.01 -0.17 -0.04 1.22 1.16 3kdaD1 TYR 136 H 0.30 0.46 0.06 -0.55 8.29 8.56 3kdaD1 TYR 136 HA 0.23 0.02 0.27 -0.75 4.56 4.34 3kdaD1 TYR 136 HB2 0.19 -0.00 0.08 -0.04 3.06 3.28 3kdaD1 TYR 136 HB3 0.10 0.05 0.12 -0.04 2.98 3.20 3kdaD1 TYR 136 HD2 0.11 -0.02 -0.07 -0.04 7.15 7.13 3kdaD1 TYR 136 HE2 0.17 0.02 -0.07 -0.04 6.85 6.93 3kdaD1 PRO 137 HA -0.30 0.09 0.30 -0.51 4.44 4.02 3kdaD1 PRO 137 HB2 0.01 0.07 -0.13 -0.04 2.28 2.19 3kdaD1 PRO 137 HB3 -0.01 0.01 -0.03 -0.04 2.02 1.94 3kdaD1 PRO 137 HG2 0.11 -0.11 -0.57 -0.04 2.03 1.42 3kdaD1 PRO 137 HG3 0.14 0.02 -0.09 -0.04 2.03 2.07 3kdaD1 PRO 137 HD2 0.15 0.13 -0.36 -0.04 3.68 3.56 3kdaD1 PRO 137 HD3 0.29 0.13 0.03 -0.04 3.65 4.05 3kdaD1 MET 138 H 0.01 0.24 -0.33 -0.55 8.47 7.84 3kdaD1 MET 138 HA -0.15 0.07 0.43 -0.75 4.52 4.12 3kdaD1 MET 138 HB2 -0.20 -0.00 0.01 -0.04 2.15 1.92 3kdaD1 MET 138 HB3 0.00 -0.07 -0.10 -0.04 2.03 1.82 3kdaD1 MET 138 HG2 0.15 0.04 0.07 -0.04 2.63 2.85 3kdaD1 MET 138 HG3 0.09 0.21 0.09 -0.04 2.56 2.91 3kdaD1 MET 138 HE3 0.32 -0.01 -0.14 -0.04 2.10 2.23 3kdaD1 VAL 139 H -0.03 0.45 -0.23 -0.55 8.24 7.88 3kdaD1 VAL 139 HA -0.08 0.09 0.37 -0.75 4.13 3.77 3kdaD1 VAL 139 HB -0.01 0.06 0.07 -0.04 2.12 2.21 3kdaD1 VAL 139 HG13 -0.06 -0.01 -0.18 -0.04 0.97 0.68 3kdaD1 VAL 139 HG23 0.06 0.04 -0.12 -0.04 0.95 0.89 3kdaD1 VAL 140 H -0.30 0.54 -0.09 -0.55 8.24 7.84 3kdaD1 VAL 140 HA -0.10 0.05 0.28 -0.75 4.13 3.60 3kdaD1 VAL 140 HB -0.47 -0.05 0.03 -0.04 2.12 1.59 3kdaD1 VAL 140 HG13 -0.37 -0.01 -0.03 -0.04 0.97 0.52 3kdaD1 VAL 140 HG23 -0.02 0.02 -0.01 -0.04 0.95 0.90 3kdaD1 LYS 141 H -0.16 0.33 -0.38 -0.55 8.42 7.66 3kdaD1 LYS 141 HA -0.08 0.10 0.59 -0.75 4.32 4.18 3kdaD1 LYS 141 HB2 -0.13 0.10 0.09 -0.04 1.87 1.89 3kdaD1 LYS 141 HB3 -0.09 -0.08 0.05 -0.04 1.79 1.64 3kdaD1 LYS 141 HG2 -0.05 -0.05 0.01 -0.04 1.46 1.32 3kdaD1 LYS 141 HG3 -0.09 -0.02 -0.06 -0.04 1.46 1.25 3kdaD1 LYS 141 HD2 -0.05 -0.10 -0.03 -0.04 1.69 1.48 3kdaD1 LYS 141 HD3 -0.08 0.17 -0.08 -0.04 1.68 1.65 3kdaD1 LYS 141 HE2 -0.07 0.03 -0.09 -0.04 2.99 2.81 3kdaD1 LYS 141 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.86 3kdaD1 ASN 142 H -0.13 0.38 -0.45 -0.55 8.53 7.78 3kdaD1 ASN 142 HA -0.06 0.11 0.86 -0.75 4.76 4.92 3kdaD1 ASN 142 HB2 -0.24 0.20 0.15 -0.04 2.88 2.95 3kdaD1 ASN 142 HB3 -0.03 -0.09 0.15 -0.04 2.79 2.78 3kdaD1 ASN 142 HD21 -0.40 -0.09 -0.10 -0.04 7.03 6.41 3kdaD1 ASN 142 HD22 -0.48 0.33 0.07 -0.04 7.74 7.62 3kdaD1 GLN 143 H -0.06 0.22 -0.12 -0.55 8.47 7.96 3kdaD1 GLN 143 HA -0.08 0.17 0.33 -0.75 4.36 4.02 3kdaD1 GLN 143 HB2 -0.03 -0.04 0.09 -0.04 2.15 2.12 3kdaD1 GLN 143 HB3 -0.04 -0.06 0.10 -0.04 2.02 1.99 3kdaD1 GLN 143 HG2 -0.06 0.26 0.10 -0.04 2.40 2.65 3kdaD1 GLN 143 HG3 -0.04 0.12 0.05 -0.04 2.39 2.47 3kdaD1 GLN 143 HE21 0.01 0.48 0.05 -0.04 6.97 7.46 3kdaD1 GLN 143 HE22 -0.02 0.19 0.06 -0.04 7.69 7.89 3kdaD1 ALA 144 H -0.03 0.07 -0.19 -0.55 8.40 7.70 3kdaD1 ALA 144 HA -0.03 0.11 0.42 -0.75 4.34 4.08 3kdaD1 ALA 144 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.40 3kdaD1 ASP 145 H -0.05 0.43 -0.49 -0.55 8.40 7.75 3kdaD1 ASP 145 HA -0.01 0.11 0.55 -0.75 4.63 4.51 3kdaD1 ASP 145 HB2 0.02 0.29 0.11 -0.04 2.71 3.09 3kdaD1 ASP 145 HB3 0.11 -0.06 0.09 -0.04 2.70 2.79 3kdaD1 ILE 146 H -0.15 0.48 -0.26 -0.55 8.25 7.77 3kdaD1 ILE 146 HA -0.54 0.27 1.04 -0.75 4.18 4.20 3kdaD1 ILE 146 HB -0.15 0.02 0.13 -0.04 1.89 1.85 3kdaD1 ILE 146 HG12 -0.21 0.13 -0.11 -0.04 1.49 1.26 3kdaD1 ILE 146 HG13 -0.15 -0.11 -0.06 -0.04 1.21 0.84 3kdaD1 ILE 146 HG23 -0.17 -0.03 -0.26 -0.04 0.93 0.44 3kdaD1 ILE 146 HD13 -0.57 0.02 -0.22 -0.04 0.88 0.07 3kdaD1 ALA 147 H -0.18 0.55 0.06 -0.55 8.40 8.29 3kdaD1 ALA 147 HA -0.05 0.09 0.51 -0.75 4.34 4.14 3kdaD1 ALA 147 HB3 -0.02 -0.02 -0.09 -0.04 1.41 1.24 3kdaD1 ARG 148 H -0.05 0.13 0.15 -0.55 8.46 8.14 3kdaD1 ARG 148 HA 0.01 0.34 0.87 -0.75 4.34 4.81 3kdaD1 ARG 148 HB2 -0.04 -0.08 -0.01 -0.04 1.90 1.72 3kdaD1 ARG 148 HB3 0.03 0.00 -0.02 -0.04 1.80 1.78 3kdaD1 ARG 148 HG2 -0.12 0.12 -0.08 -0.04 1.67 1.55 3kdaD1 ARG 148 HG3 -0.08 -0.10 -0.36 -0.04 1.67 1.09 3kdaD1 ARG 148 HD2 -0.19 0.03 -0.01 -0.04 3.22 3.02 3kdaD1 ARG 148 HD3 -0.65 0.03 -0.09 -0.04 3.22 2.47 3kdaD1 LEU 149 H 0.15 0.61 0.31 -0.55 8.37 8.89 3kdaD1 LEU 149 HA -0.04 0.27 1.07 -0.75 4.35 4.90 3kdaD1 LEU 149 HB2 -0.11 0.04 -0.19 -0.04 1.64 1.34 3kdaD1 LEU 149 HB3 -0.09 -0.00 0.05 -0.04 1.64 1.55 3kdaD1 LEU 149 HG -0.54 -0.08 -0.32 -0.04 1.64 0.66 3kdaD1 LEU 149 HD13 -0.39 0.03 -0.09 -0.04 0.93 0.44 3kdaD1 LEU 149 HD23 -0.38 -0.01 -0.14 -0.04 0.89 0.32 3kdaD1 VAL 150 H -0.02 0.80 0.44 -0.55 8.24 8.92 3kdaD1 VAL 150 HA -0.10 0.32 1.13 -0.75 4.13 4.72 3kdaD1 VAL 150 HB 0.01 -0.08 0.20 -0.04 2.12 2.21 3kdaD1 VAL 150 HG13 -0.00 -0.02 -0.18 -0.04 0.97 0.72 3kdaD1 VAL 150 HG23 0.02 0.01 -0.18 -0.04 0.95 0.75 3kdaD1 TYR 151 H 0.07 0.57 0.34 -0.55 8.29 8.73 3kdaD1 TYR 151 HA 0.07 0.23 1.04 -0.75 4.56 5.14 3kdaD1 TYR 151 HB2 0.02 0.02 0.09 -0.04 3.06 3.14 3kdaD1 TYR 151 HB3 0.05 -0.04 -0.05 -0.04 2.98 2.89 3kdaD1 TYR 151 HD2 0.04 0.07 -0.02 -0.04 7.15 7.19 3kdaD1 TYR 151 HE2 0.10 0.02 -0.13 -0.04 6.85 6.80 3kdaD1 MET 152 H 0.17 0.64 0.36 -0.55 8.47 9.08 3kdaD1 MET 152 HA 0.09 0.23 1.12 -0.75 4.52 5.20 3kdaD1 MET 152 HB2 -0.01 -0.03 0.05 -0.04 2.15 2.11 3kdaD1 MET 152 HB3 0.06 0.01 -0.15 -0.04 2.03 1.92 3kdaD1 MET 152 HG2 0.19 0.24 0.02 -0.04 2.63 3.04 3kdaD1 MET 152 HG3 -0.09 -0.09 -0.00 -0.04 2.56 2.34 3kdaD1 MET 152 HE3 0.20 0.02 -0.21 -0.04 2.10 2.08 3kdaD1 GLU 153 H 0.08 0.35 0.34 -0.55 8.60 8.82 3kdaD1 GLU 153 HA 0.09 -0.05 0.50 -0.75 4.29 4.07 3kdaD1 GLU 153 HB2 -0.01 0.01 -0.26 -0.04 2.09 1.80 3kdaD1 GLU 153 HB3 -0.13 0.06 0.34 -0.04 1.99 2.21 3kdaD1 GLU 153 HG2 -0.03 -0.03 0.17 -0.04 2.34 2.42 3kdaD1 GLU 153 HG3 -0.15 0.16 0.18 -0.04 2.34 2.49 3kdaD1 ALA 154 H 0.11 0.22 -0.01 -0.55 8.40 8.18 3kdaD1 ALA 154 HA 0.10 0.05 0.18 -0.75 4.34 3.92 3kdaD1 ALA 154 HB3 0.01 0.05 0.14 -0.04 1.41 1.57 3kdaD1 PRO 155 HA 0.38 0.06 0.54 -0.51 4.44 4.90 3kdaD1 PRO 155 HB2 0.24 0.15 -0.15 -0.04 2.28 2.48 3kdaD1 PRO 155 HB3 0.30 -0.00 0.01 -0.04 2.02 2.28 3kdaD1 PRO 155 HG2 0.41 0.03 -0.00 -0.04 2.03 2.42 3kdaD1 PRO 155 HG3 0.20 0.04 0.01 -0.04 2.03 2.23 3kdaD1 PRO 155 HD2 0.28 0.09 0.16 -0.04 3.68 4.17 3kdaD1 PRO 155 HD3 0.01 0.10 0.05 -0.04 3.65 3.77 3kdaD1 ILE 156 H 0.02 0.11 0.06 -0.55 8.25 7.89 3kdaD1 ILE 156 HA -0.08 0.10 0.53 -0.75 4.18 3.98 3kdaD1 ILE 156 HB -0.53 -0.05 -0.01 -0.04 1.89 1.26 3kdaD1 ILE 156 HG12 -0.24 0.03 -0.05 -0.04 1.49 1.19 3kdaD1 ILE 156 HG13 -0.17 -0.06 -0.02 -0.04 1.21 0.92 3kdaD1 ILE 156 HG23 -0.74 0.04 -0.19 -0.04 0.93 -0.01 3kdaD1 ILE 156 HD13 -0.76 0.02 -0.08 -0.04 0.88 0.02 3kdaD1 PRO 157 HA -0.36 -0.02 0.39 -0.51 4.44 3.94 3kdaD1 PRO 157 HB2 -0.28 0.03 -0.04 -0.04 2.28 1.94 3kdaD1 PRO 157 HB3 -0.57 0.02 0.03 -0.04 2.02 1.47 3kdaD1 PRO 157 HG2 -0.62 -0.00 0.10 -0.04 2.03 1.47 3kdaD1 PRO 157 HG3 -1.91 0.05 0.05 -0.04 2.03 0.19 3kdaD1 PRO 157 HD2 -0.19 0.11 0.14 -0.04 3.68 3.70 3kdaD1 PRO 157 HD3 -0.20 0.17 0.16 -0.04 3.65 3.73 3kdaD1 ASP 158 H -0.14 0.19 0.29 -0.55 8.40 8.20 3kdaD1 ASP 158 HA -0.05 0.17 0.36 -0.75 4.63 4.35 3kdaD1 ASP 158 HB2 0.05 -0.05 0.16 -0.04 2.71 2.83 3kdaD1 ASP 158 HB3 0.09 0.24 -0.12 -0.04 2.70 2.86 3kdaD1 ALA 159 H -0.00 0.27 0.12 -0.55 8.40 8.25 3kdaD1 ALA 159 HA -0.25 0.08 0.29 -0.75 4.34 3.70 3kdaD1 ALA 159 HB3 0.10 0.05 0.08 -0.04 1.41 1.60 3kdaD1 ARG 160 H 0.02 0.10 -0.43 -0.55 8.46 7.60 3kdaD1 ARG 160 HA 0.04 0.10 0.40 -0.75 4.34 4.13 3kdaD1 ARG 160 HB2 0.25 0.02 -0.02 -0.04 1.90 2.12 3kdaD1 ARG 160 HB3 0.33 -0.00 -0.01 -0.04 1.80 2.08 3kdaD1 ARG 160 HG2 0.03 0.03 -0.00 -0.04 1.67 1.69 3kdaD1 ARG 160 HG3 0.05 -0.04 -0.01 -0.04 1.67 1.63 3kdaD1 ARG 160 HD2 0.05 0.03 -0.02 -0.04 3.22 3.24 3kdaD1 ARG 160 HD3 -0.19 -0.03 -0.03 -0.04 3.22 2.93 3kdaD1 ILE 161 H -0.09 0.47 -0.24 -0.55 8.25 7.84 3kdaD1 ILE 161 HA 0.50 0.04 0.36 -0.75 4.18 4.32 3kdaD1 ILE 161 HB 0.30 -0.02 0.10 -0.04 1.89 2.23 3kdaD1 ILE 161 HG12 -0.58 0.34 0.10 -0.04 1.49 1.31 3kdaD1 ILE 161 HG13 -0.55 0.02 -0.26 -0.04 1.21 0.39 3kdaD1 ILE 161 HG23 0.07 -0.01 0.03 -0.04 0.93 0.98 3kdaD1 ILE 161 HD13 -0.25 -0.03 -0.05 -0.04 0.88 0.51 3kdaD1 TYR 162 H -0.14 0.44 -0.41 -0.55 8.29 7.62 3kdaD1 TYR 162 HA 0.13 0.10 0.51 -0.75 4.56 4.55 3kdaD1 TYR 162 HB2 0.06 0.10 0.05 -0.04 3.06 3.22 3kdaD1 TYR 162 HB3 0.06 -0.02 0.13 -0.04 2.98 3.11 3kdaD1 TYR 162 HD2 0.07 0.05 -0.04 -0.04 7.15 7.19 3kdaD1 TYR 162 HE2 0.03 -0.02 -0.08 -0.04 6.85 6.74 3kdaD1 ARG 163 H 0.07 0.37 -0.44 -0.55 8.46 7.91 3kdaD1 ARG 163 HA 0.05 0.15 0.74 -0.75 4.34 4.53 3kdaD1 ARG 163 HB2 -0.11 0.22 0.13 -0.04 1.90 2.10 3kdaD1 ARG 163 HB3 -0.11 -0.07 0.01 -0.04 1.80 1.59 3kdaD1 ARG 163 HG2 0.03 0.02 -0.03 -0.04 1.67 1.65 3kdaD1 ARG 163 HG3 0.03 0.00 -0.04 -0.04 1.67 1.62 3kdaD1 ARG 163 HD2 -0.03 -0.02 0.00 -0.04 3.22 3.13 3kdaD1 ARG 163 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.16 3kdaD1 PHE 164 H 0.17 0.17 -0.17 -0.55 8.34 7.95 3kdaD1 PHE 164 HA -0.03 0.04 0.43 -0.75 4.62 4.31 3kdaD1 PHE 164 HB2 -0.09 0.11 0.08 -0.04 3.15 3.21 3kdaD1 PHE 164 HB3 -0.12 -0.06 -0.01 -0.04 3.06 2.83 3kdaD1 PHE 164 HD2 -0.11 0.06 0.09 -0.04 7.28 7.28 3kdaD1 PHE 164 HE2 -0.28 -0.03 -0.07 -0.04 7.38 6.95 3kdaD1 PHE 164 HZ -1.35 -0.05 -0.06 -0.04 7.32 5.82 3kdaD1 PRO 165 HA 0.09 0.13 0.47 -0.51 4.44 4.61 3kdaD1 PRO 165 HB2 0.06 0.08 0.03 -0.04 2.28 2.42 3kdaD1 PRO 165 HB3 0.05 0.08 0.14 -0.04 2.02 2.24 3kdaD1 PRO 165 HG2 0.07 -0.11 0.04 -0.04 2.03 1.99 3kdaD1 PRO 165 HG3 0.04 0.04 0.08 -0.04 2.03 2.14 3kdaD1 PRO 165 HD2 0.17 -0.01 0.23 -0.04 3.68 4.03 3kdaD1 PRO 165 HD3 0.03 0.24 0.23 -0.04 3.65 4.11 3kdaD1 ALA 166 H 0.10 0.18 0.18 -0.55 8.40 8.32 3kdaD1 ALA 166 HA 0.15 0.06 0.53 -0.75 4.34 4.32 3kdaD1 ALA 166 HB3 0.09 0.02 0.10 -0.04 1.41 1.58 3kdaD1 PHE 167 H 0.16 0.22 -0.08 -0.55 8.34 8.09 3kdaD1 PHE 167 HA -0.01 0.09 0.75 -0.75 4.62 4.70 3kdaD1 PHE 167 HB2 -0.04 0.02 -0.31 -0.04 3.15 2.78 3kdaD1 PHE 167 HB3 -0.02 -0.02 -0.06 -0.04 3.06 2.92 3kdaD1 PHE 167 HD2 -0.06 -0.03 -0.06 -0.04 7.28 7.09 3kdaD1 PHE 167 HE2 -0.06 -0.04 -0.08 -0.04 7.38 7.16 3kdaD1 PHE 167 HZ -0.05 -0.01 -0.03 -0.04 7.32 7.19 3kdaD1 THR 168 H -0.75 0.52 0.22 -0.55 8.28 7.72 3kdaD1 THR 168 HA -0.17 0.23 0.97 -0.75 4.39 4.66 3kdaD1 THR 168 HB -0.12 -0.04 0.13 -0.04 4.32 4.25 3kdaD1 THR 168 HG23 -0.07 0.03 -0.21 -0.04 1.22 0.93 3kdaD1 ALA 169 H -0.14 0.19 0.15 -0.55 8.40 8.05 3kdaD1 ALA 169 HA -0.17 0.13 0.44 -0.75 4.34 3.99 3kdaD1 ALA 169 HB3 -0.06 0.02 0.12 -0.04 1.41 1.44 3kdaD1 GLN 170 H -0.19 -0.02 -0.45 -0.55 8.47 7.26 3kdaD1 GLN 170 HA -0.09 0.23 0.88 -0.75 4.36 4.62 3kdaD1 GLN 170 HB2 -0.09 -0.02 -0.03 -0.04 2.15 1.97 3kdaD1 GLN 170 HB3 -0.07 0.03 0.09 -0.04 2.02 2.03 3kdaD1 GLN 170 HG2 -0.05 0.00 -0.01 -0.04 2.40 2.30 3kdaD1 GLN 170 HG3 -0.05 0.07 -0.03 -0.04 2.39 2.34 3kdaD1 GLN 170 HE21 -0.04 -0.02 -0.08 -0.04 6.97 6.78 3kdaD1 GLN 170 HE22 -0.04 0.07 -0.12 -0.04 7.69 7.56 3kdaD1 GLY 171 H -0.40 0.36 -0.17 -0.55 8.43 7.68 3kdaD1 GLY 171 HA2 -0.15 0.03 0.28 -0.51 4.01 3.65 3kdaD1 GLY 171 HA3 -0.07 0.20 0.95 -0.51 4.01 4.58 3kdaD1 GLU 172 H 0.02 0.14 0.14 -0.55 8.60 8.35 3kdaD1 GLU 172 HA 0.07 -0.00 0.35 -0.75 4.29 3.96 3kdaD1 GLU 172 HB2 0.24 0.01 0.11 -0.04 2.09 2.40 3kdaD1 GLU 172 HB3 0.06 -0.02 0.15 -0.04 1.99 2.13 3kdaD1 GLU 172 HG2 0.10 -0.04 0.08 -0.04 2.34 2.44 3kdaD1 GLU 172 HG3 0.14 0.10 -0.16 -0.04 2.34 2.38 3kdaD1 SER 173 H 0.25 0.12 0.17 -0.55 8.46 8.45 3kdaD1 SER 173 HA 0.02 0.15 0.51 -0.75 4.49 4.42 3kdaD1 SER 173 HB2 0.07 -0.02 0.01 -0.04 3.95 3.97 3kdaD1 SER 173 HB3 0.10 -0.05 -0.33 -0.04 3.93 3.60 3kdaD1 LEU 174 H -0.02 0.14 0.12 -0.55 8.37 8.07 3kdaD1 LEU 174 HA -0.16 0.18 0.37 -0.75 4.35 3.99 3kdaD1 LEU 174 HB2 -0.13 -0.04 0.14 -0.04 1.64 1.56 3kdaD1 LEU 174 HB3 -0.23 0.02 -0.05 -0.04 1.64 1.34 3kdaD1 LEU 174 HG -0.08 -0.03 0.03 -0.04 1.64 1.52 3kdaD1 LEU 174 HD13 -0.08 0.03 -0.07 -0.04 0.93 0.77 3kdaD1 LEU 174 HD23 -0.16 -0.00 0.02 -0.04 0.89 0.70 3kdaD1 VAL 175 H -0.17 0.14 -0.13 -0.55 8.24 7.54 3kdaD1 VAL 175 HA -0.54 0.28 1.08 -0.75 4.13 4.19 3kdaD1 VAL 175 HB -2.25 -0.05 0.16 -0.04 2.12 -0.06 3kdaD1 VAL 175 HG13 -0.84 0.01 -0.18 -0.04 0.97 -0.08 3kdaD1 VAL 175 HG23 -0.68 0.02 -0.03 -0.04 0.95 0.22 3kdaD1 TRP 176 H 0.11 0.27 -0.20 -0.55 7.97 7.59 3kdaD1 TRP 176 HA -0.06 0.12 0.55 -0.75 4.62 4.49 3kdaD1 TRP 176 HB2 0.01 0.00 0.13 -0.04 3.23 3.34 3kdaD1 TRP 176 HB3 0.02 0.13 0.17 -0.04 3.23 3.51 3kdaD1 TRP 176 HD1 0.03 0.08 0.04 -0.04 7.22 7.32 3kdaD1 TRP 176 HE1 0.08 0.06 -0.02 -0.04 10.20 10.28 3kdaD1 TRP 176 HE3 0.01 -0.09 -0.25 -0.04 7.59 7.22 3kdaD1 TRP 176 HZ2 0.18 0.04 -0.04 -0.04 7.44 7.58 3kdaD1 TRP 176 HZ3 -0.49 -0.01 -0.06 -0.04 7.13 6.53 3kdaD1 TRP 176 HH2 0.05 0.03 -0.05 -0.04 7.19 7.19 3kdaD1 HIS 177 H -0.68 0.19 -0.34 -0.55 8.41 7.04 3kdaD1 HIS 177 HA -0.65 0.03 0.42 -0.75 4.63 3.68 3kdaD1 HIS 177 HB2 -1.91 0.00 0.05 -0.04 3.26 1.36 3kdaD1 HIS 177 HB3 -0.97 0.06 0.05 -0.04 3.20 2.30 3kdaD1 HIS 177 HD2 -0.63 -0.02 -0.17 -0.04 6.97 6.11 3kdaD1 HIS 177 HE1 -0.32 0.14 0.11 -0.04 7.75 7.63 3kdaD1 PHE 178 H -0.47 0.49 -0.43 -0.55 8.34 7.37 3kdaD1 PHE 178 HA -0.06 0.03 0.42 -0.75 4.62 4.25 3kdaD1 PHE 178 HB2 -0.09 0.16 0.13 -0.04 3.15 3.31 3kdaD1 PHE 178 HB3 0.04 -0.01 -0.02 -0.04 3.06 3.04 3kdaD1 PHE 178 HD2 -0.27 -0.03 -0.03 -0.04 7.28 6.91 3kdaD1 PHE 178 HE2 0.09 -0.02 0.01 -0.04 7.38 7.42 3kdaD1 PHE 178 HZ 0.17 -0.01 0.01 -0.04 7.32 7.45 3kdaD1 SER 179 H 0.14 0.30 -0.15 -0.55 8.46 8.20 3kdaD1 SER 179 HA 0.16 0.08 0.47 -0.75 4.49 4.44 3kdaD1 SER 179 HB2 0.20 0.12 0.17 -0.04 3.95 4.40 3kdaD1 SER 179 HB3 0.16 -0.01 -0.03 -0.04 3.93 4.01 3kdaD1 PHE 180 H 0.26 0.32 -0.04 -0.55 8.34 8.32 3kdaD1 PHE 180 HA 0.09 0.03 0.41 -0.75 4.62 4.40 3kdaD1 PHE 180 HB2 0.37 0.01 0.07 -0.04 3.15 3.56 3kdaD1 PHE 180 HB3 -0.26 -0.01 0.15 -0.04 3.06 2.90 3kdaD1 PHE 180 HD2 0.01 -0.02 -0.00 -0.04 7.28 7.23 3kdaD1 PHE 180 HE2 -0.07 0.02 -0.12 -0.04 7.38 7.16 3kdaD1 PHE 180 HZ -0.09 0.04 -0.06 -0.04 7.32 7.17 3kdaD1 PHE 181 H -0.15 0.70 -0.14 -0.55 8.34 8.20 3kdaD1 PHE 181 HA -0.72 -0.02 0.43 -0.75 4.62 3.56 3kdaD1 PHE 181 HB2 -0.39 0.09 0.11 -0.04 3.15 2.92 3kdaD1 PHE 181 HB3 -0.19 -0.05 0.10 -0.04 3.06 2.88 3kdaD1 PHE 181 HD2 -1.68 -0.03 -0.12 -0.04 7.28 5.41 3kdaD1 PHE 181 HE2 -1.04 -0.02 -0.05 -0.04 7.38 6.23 3kdaD1 PHE 181 HZ -0.36 -0.00 -0.05 -0.04 7.32 6.87 3kdaD1 ALA 182 H 0.14 0.36 -0.25 -0.55 8.40 8.10 3kdaD1 ALA 182 HA 0.15 0.02 0.41 -0.75 4.34 4.17 3kdaD1 ALA 182 HB3 0.14 -0.02 0.06 -0.04 1.41 1.55 3kdaD1 ALA 183 H 0.08 0.30 -0.34 -0.55 8.40 7.90 3kdaD1 ALA 183 HA 0.07 -0.07 0.37 -0.75 4.34 3.96 3kdaD1 ALA 183 HB3 0.09 0.02 0.12 -0.04 1.41 1.59 3kdaD1 ASP 184 H 0.04 0.05 0.17 -0.55 8.40 8.11 3kdaD1 ASP 184 HA 0.02 0.18 0.71 -0.75 4.63 4.79 3kdaD1 ASP 184 HB2 0.02 -0.09 0.24 -0.04 2.71 2.84 3kdaD1 ASP 184 HB3 0.03 0.09 0.16 -0.04 2.70 2.94 3kdaD1 ASP 185 H 0.02 0.16 0.15 -0.55 8.40 8.19 3kdaD1 ASP 185 HA 0.01 0.05 0.32 -0.75 4.63 4.26 3kdaD1 ASP 185 HB2 0.02 0.18 -0.06 -0.04 2.71 2.81 3kdaD1 ASP 185 HB3 0.02 0.03 0.16 -0.04 2.70 2.87 3kdaD1 ARG 186 H 0.01 0.07 -0.37 -0.55 8.46 7.61 3kdaD1 ARG 186 HA -0.01 0.05 0.24 -0.75 4.34 3.86 3kdaD1 ARG 186 HB2 0.01 0.17 -0.10 -0.04 1.90 1.93 3kdaD1 ARG 186 HB3 0.00 -0.10 0.19 -0.04 1.80 1.85 3kdaD1 ARG 186 HG2 0.02 0.02 0.04 -0.04 1.67 1.70 3kdaD1 ARG 186 HG3 0.01 -0.05 -0.05 -0.04 1.67 1.54 3kdaD1 ARG 186 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 3kdaD1 ARG 186 HD3 0.01 0.02 -0.07 -0.04 3.22 3.14 3kdaD1 LEU 187 H -0.02 0.48 -0.33 -0.55 8.37 7.95 3kdaD1 LEU 187 HA 0.03 0.07 0.28 -0.75 4.35 3.97 3kdaD1 LEU 187 HB2 0.05 0.11 0.05 -0.04 1.64 1.81 3kdaD1 LEU 187 HB3 0.02 0.07 0.09 -0.04 1.64 1.78 3kdaD1 LEU 187 HG 0.32 -0.03 -0.24 -0.04 1.64 1.65 3kdaD1 LEU 187 HD13 0.10 -0.01 0.01 -0.04 0.93 0.98 3kdaD1 LEU 187 HD23 0.23 0.01 0.01 -0.04 0.89 1.10 3kdaD1 ALA 188 H -0.31 0.22 -0.13 -0.55 8.40 7.63 3kdaD1 ALA 188 HA -0.59 0.06 0.32 -0.75 4.34 3.38 3kdaD1 ALA 188 HB3 -1.59 0.05 -0.00 -0.04 1.41 -0.18 3kdaD1 GLU 189 H -0.15 0.10 -0.19 -0.55 8.60 7.81 3kdaD1 GLU 189 HA 0.09 0.04 0.39 -0.75 4.29 4.05 3kdaD1 GLU 189 HB2 0.01 0.07 0.05 -0.04 2.09 2.18 3kdaD1 GLU 189 HB3 0.02 0.01 -0.04 -0.04 1.99 1.94 3kdaD1 GLU 189 HG2 0.06 0.01 -0.05 -0.04 2.34 2.32 3kdaD1 GLU 189 HG3 0.26 0.04 -0.15 -0.04 2.34 2.44 3kdaD1 THR 190 H -0.03 0.60 -0.21 -0.55 8.28 8.08 3kdaD1 THR 190 HA 0.00 0.01 0.43 -0.75 4.39 4.07 3kdaD1 THR 190 HB 0.01 0.08 0.12 -0.04 4.32 4.49 3kdaD1 THR 190 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.13 3kdaD1 LEU 191 H 0.02 0.46 -0.09 -0.55 8.37 8.21 3kdaD1 LEU 191 HA 0.05 0.08 0.52 -0.75 4.35 4.26 3kdaD1 LEU 191 HB2 0.21 0.03 0.09 -0.04 1.64 1.93 3kdaD1 LEU 191 HB3 0.14 -0.07 0.01 -0.04 1.64 1.68 3kdaD1 LEU 191 HG 0.13 0.19 0.08 -0.04 1.64 1.99 3kdaD1 LEU 191 HD13 0.15 -0.03 -0.03 -0.04 0.93 0.97 3kdaD1 LEU 191 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.84 3kdaD1 ILE 192 H -0.01 0.44 -0.18 -0.55 8.25 7.95 3kdaD1 ILE 192 HA 0.10 0.06 0.43 -0.75 4.18 4.02 3kdaD1 ILE 192 HB -0.03 0.13 0.07 -0.04 1.89 2.02 3kdaD1 ILE 192 HG12 -0.31 -0.06 -0.06 -0.04 1.49 1.01 3kdaD1 ILE 192 HG13 -0.08 -0.00 -0.08 -0.04 1.21 1.01 3kdaD1 ILE 192 HG23 0.13 -0.04 -0.14 -0.04 0.93 0.83 3kdaD1 ILE 192 HD13 -0.71 -0.03 -0.07 -0.04 0.88 0.04 3kdaD1 ALA 193 H 0.00 0.58 -0.08 -0.55 8.40 8.36 3kdaD1 ALA 193 HA -0.02 -0.10 0.46 -0.75 4.34 3.92 3kdaD1 ALA 193 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 3kdaD1 GLY 194 H -0.00 0.07 0.23 -0.55 8.43 8.19 3kdaD1 GLY 194 HA2 0.01 -0.03 0.41 -0.51 4.01 3.90 3kdaD1 GLY 194 HA3 0.01 0.21 0.67 -0.51 4.01 4.39 3kdaD1 LYS 195 H 0.07 0.71 -0.27 -0.55 8.42 8.38 3kdaD1 LYS 195 HA 0.12 0.09 0.83 -0.75 4.32 4.61 3kdaD1 LYS 195 HB2 0.17 0.20 0.06 -0.04 1.87 2.26 3kdaD1 LYS 195 HB3 0.24 -0.17 0.19 -0.04 1.79 2.01 3kdaD1 LYS 195 HG2 0.03 0.04 -0.48 -0.04 1.46 1.01 3kdaD1 LYS 195 HG3 0.01 0.05 -0.05 -0.04 1.46 1.44 3kdaD1 LYS 195 HD2 -0.17 -0.10 0.04 -0.04 1.69 1.42 3kdaD1 LYS 195 HD3 -0.00 0.08 0.09 -0.04 1.68 1.80 3kdaD1 LYS 195 HE2 -0.04 0.05 -0.03 -0.04 2.99 2.93 3kdaD1 LYS 195 HE3 -0.08 0.01 -0.02 -0.04 2.99 2.86 3kdaD1 GLU 196 H 0.09 0.11 0.02 -0.55 8.60 8.28 3kdaD1 GLU 196 HA 0.25 0.13 0.30 -0.75 4.29 4.22 3kdaD1 GLU 196 HB2 0.04 -0.03 0.08 -0.04 2.09 2.14 3kdaD1 GLU 196 HB3 -0.09 0.07 -0.01 -0.04 1.99 1.91 3kdaD1 GLU 196 HG2 -0.29 0.11 0.02 -0.04 2.34 2.14 3kdaD1 GLU 196 HG3 -0.09 0.09 -0.10 -0.04 2.34 2.20 3kdaD1 ARG 197 H 0.17 0.12 -0.10 -0.55 8.46 8.09 3kdaD1 ARG 197 HA 0.16 0.10 0.45 -0.75 4.34 4.30 3kdaD1 ARG 197 HB2 0.10 0.05 0.05 -0.04 1.90 2.05 3kdaD1 ARG 197 HB3 0.13 -0.01 0.06 -0.04 1.80 1.93 3kdaD1 ARG 197 HG2 0.07 0.03 -0.07 -0.04 1.67 1.67 3kdaD1 ARG 197 HG3 0.10 -0.00 -0.29 -0.04 1.67 1.43 3kdaD1 ARG 197 HD2 0.05 -0.02 -0.06 -0.04 3.22 3.15 3kdaD1 ARG 197 HD3 0.05 0.03 -0.07 -0.04 3.22 3.20 3kdaD1 PHE 198 H 0.32 0.09 -0.23 -0.55 8.34 7.96 3kdaD1 PHE 198 HA 0.10 0.04 0.41 -0.75 4.62 4.42 3kdaD1 PHE 198 HB2 0.09 -0.01 0.09 -0.04 3.15 3.28 3kdaD1 PHE 198 HB3 0.14 0.12 0.12 -0.04 3.06 3.41 3kdaD1 PHE 198 HD2 0.15 0.03 -0.05 -0.04 7.28 7.37 3kdaD1 PHE 198 HE2 0.10 0.01 -0.03 -0.04 7.38 7.41 3kdaD1 PHE 198 HZ 0.05 0.00 -0.02 -0.04 7.32 7.30 3kdaD1 PHE 199 H 0.50 0.63 -0.12 -0.55 8.34 8.80 3kdaD1 PHE 199 HA 0.05 0.03 0.37 -0.75 4.62 4.32 3kdaD1 PHE 199 HB2 0.35 0.07 0.08 -0.04 3.15 3.61 3kdaD1 PHE 199 HB3 0.32 0.07 0.12 -0.04 3.06 3.53 3kdaD1 PHE 199 HD2 0.35 0.03 -0.09 -0.04 7.28 7.53 3kdaD1 PHE 199 HE2 0.42 -0.01 -0.06 -0.04 7.38 7.69 3kdaD1 PHE 199 HZ 0.47 -0.03 -0.05 -0.04 7.32 7.68 3kdaD1 LEU 200 H 0.25 0.60 -0.11 -0.55 8.37 8.57 3kdaD1 LEU 200 HA -0.17 -0.01 0.37 -0.75 4.35 3.79 3kdaD1 LEU 200 HB2 -0.14 0.08 0.13 -0.04 1.64 1.67 3kdaD1 LEU 200 HB3 -0.04 0.04 0.14 -0.04 1.64 1.74 3kdaD1 LEU 200 HG -0.35 -0.06 -0.08 -0.04 1.64 1.11 3kdaD1 LEU 200 HD13 -0.67 -0.01 0.07 -0.04 0.93 0.28 3kdaD1 LEU 200 HD23 -0.41 0.04 -0.10 -0.04 0.89 0.39 3kdaD1 GLU 201 H -0.06 0.59 -0.17 -0.55 8.60 8.41 3kdaD1 GLU 201 HA -0.20 -0.01 0.43 -0.75 4.29 3.76 3kdaD1 GLU 201 HB2 -0.05 0.01 0.11 -0.04 2.09 2.12 3kdaD1 GLU 201 HB3 -0.10 0.10 0.13 -0.04 1.99 2.08 3kdaD1 GLU 201 HG2 -0.10 -0.00 -0.19 -0.04 2.34 2.01 3kdaD1 GLU 201 HG3 -0.10 -0.04 0.05 -0.04 2.34 2.22 3kdaD1 HIS 202 H -0.21 0.54 -0.13 -0.55 8.41 8.07 3kdaD1 HIS 202 HA -0.18 0.00 0.45 -0.75 4.63 4.14 3kdaD1 HIS 202 HB2 -0.45 0.00 0.12 -0.04 3.26 2.90 3kdaD1 HIS 202 HB3 -0.33 0.11 0.16 -0.04 3.20 3.10 3kdaD1 HIS 202 HD2 0.05 0.01 -0.28 -0.04 6.97 6.71 3kdaD1 HIS 202 HE1 0.04 -0.01 0.00 -0.04 7.75 7.74 3kdaD1 PHE 203 H -0.20 0.67 -0.09 -0.55 8.34 8.16 3kdaD1 PHE 203 HA -0.04 0.01 0.34 -0.75 4.62 4.17 3kdaD1 PHE 203 HB2 -0.78 0.04 0.07 -0.04 3.15 2.44 3kdaD1 PHE 203 HB3 -0.26 0.05 0.12 -0.04 3.06 2.93 3kdaD1 PHE 203 HD2 0.05 0.01 -0.13 -0.04 7.28 7.18 3kdaD1 PHE 203 HE2 -0.46 -0.05 -0.04 -0.04 7.38 6.79 3kdaD1 PHE 203 HZ -1.11 -0.03 -0.01 -0.04 7.32 6.13 3kdaD1 ILE 204 H -0.16 0.72 -0.06 -0.55 8.25 8.20 3kdaD1 ILE 204 HA -0.03 -0.00 0.39 -0.75 4.18 3.79 3kdaD1 ILE 204 HB -0.62 0.12 0.19 -0.04 1.89 1.53 3kdaD1 ILE 204 HG12 -1.77 -0.07 0.01 -0.04 1.49 -0.38 3kdaD1 ILE 204 HG13 -0.50 0.05 0.07 -0.04 1.21 0.78 3kdaD1 ILE 204 HG23 -2.00 -0.03 -0.14 -0.04 0.93 -1.28 3kdaD1 ILE 204 HD13 -0.81 -0.01 -0.04 -0.04 0.88 -0.02 3kdaD1 LYS 205 H -0.25 0.66 -0.05 -0.55 8.42 8.22 3kdaD1 LYS 205 HA -0.09 -0.07 0.33 -0.75 4.32 3.74 3kdaD1 LYS 205 HB2 -0.18 0.14 0.14 -0.04 1.87 1.92 3kdaD1 LYS 205 HB3 -0.10 -0.06 0.06 -0.04 1.79 1.65 3kdaD1 LYS 205 HG2 -0.09 -0.10 0.04 -0.04 1.46 1.27 3kdaD1 LYS 205 HG3 -0.21 0.09 0.13 -0.04 1.46 1.43 3kdaD1 LYS 205 HD2 -0.07 0.01 -0.01 -0.04 1.69 1.58 3kdaD1 LYS 205 HD3 -0.03 -0.06 0.00 -0.04 1.68 1.55 3kdaD1 LYS 205 HE2 0.03 0.07 0.05 -0.04 2.99 3.10 3kdaD1 LYS 205 HE3 -0.04 -0.01 0.04 -0.04 2.99 2.94 3kdaD1 SER 206 H -0.26 0.61 -0.24 -0.55 8.46 8.02 3kdaD1 SER 206 HA -0.23 0.03 0.49 -0.75 4.49 4.03 3kdaD1 SER 206 HB2 -0.28 -0.08 0.10 -0.04 3.95 3.65 3kdaD1 SER 206 HB3 -0.59 0.04 0.12 -0.04 3.93 3.46 3kdaD1 HIS 207 H 0.07 0.43 -0.45 -0.55 8.41 7.91 3kdaD1 HIS 207 HA -0.18 0.14 0.95 -0.75 4.63 4.78 3kdaD1 HIS 207 HB2 -0.03 0.12 0.16 -0.04 3.26 3.47 3kdaD1 HIS 207 HB3 -0.50 -0.15 0.27 -0.04 3.20 2.78 3kdaD1 HIS 207 HD2 -0.49 -0.04 0.12 -0.04 6.97 6.52 3kdaD1 HIS 207 HE1 -0.93 -0.11 0.01 -0.04 7.75 6.68 3kdaD1 ALA 208 H 0.08 0.47 -0.27 -0.55 8.40 8.12 3kdaD1 ALA 208 HA 0.25 -0.17 0.97 -0.75 4.34 4.64 3kdaD1 ALA 208 HB3 0.28 0.02 -0.12 -0.04 1.41 1.54 3kdaD1 SER 209 H 0.11 -0.17 0.17 -0.55 8.46 8.02 3kdaD1 SER 209 HA 0.03 0.22 0.79 -0.75 4.49 4.77 3kdaD1 SER 209 HB2 0.04 -0.16 0.02 -0.04 3.95 3.81 3kdaD1 SER 209 HB3 0.02 0.08 -0.12 -0.04 3.93 3.88 3kdaD1 ASN 210 H 0.11 -0.04 0.11 -0.55 8.53 8.16 3kdaD1 ASN 210 HA 0.04 0.18 0.91 -0.75 4.76 5.14 3kdaD1 ASN 210 HB2 0.04 -0.05 0.29 -0.04 2.88 3.12 3kdaD1 ASN 210 HB3 0.01 -0.00 0.14 -0.04 2.79 2.90 3kdaD1 ASN 210 HD21 0.01 0.18 0.11 -0.04 7.03 7.29 3kdaD1 ASN 210 HD22 0.01 0.24 0.16 -0.04 7.74 8.10 3kdaD1 THR 211 H 0.06 0.31 0.07 -0.55 8.28 8.17 3kdaD1 THR 211 HA 0.24 0.13 0.53 -0.75 4.39 4.54 3kdaD1 THR 211 HB 0.05 0.03 0.06 -0.04 4.32 4.42 3kdaD1 THR 211 HG23 0.03 0.03 -0.11 -0.04 1.22 1.14 3kdaD1 GLU 212 H 0.03 0.07 -0.07 -0.55 8.60 8.09 3kdaD1 GLU 212 HA 0.02 0.12 0.25 -0.75 4.29 3.93 3kdaD1 GLU 212 HB2 0.01 0.00 0.10 -0.04 2.09 2.16 3kdaD1 GLU 212 HB3 -0.01 0.01 0.01 -0.04 1.99 1.96 3kdaD1 GLU 212 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.30 3kdaD1 GLU 212 HG3 -0.01 0.01 -0.06 -0.04 2.34 2.24 3kdaD1 VAL 213 H -0.05 0.10 -0.51 -0.55 8.24 7.23 3kdaD1 VAL 213 HA -0.13 0.08 0.35 -0.75 4.13 3.67 3kdaD1 VAL 213 HB -0.17 -0.00 0.01 -0.04 2.12 1.92 3kdaD1 VAL 213 HG13 -0.71 0.01 -0.29 -0.04 0.97 -0.06 3kdaD1 VAL 213 HG23 -0.26 0.06 0.05 -0.04 0.95 0.76 3kdaD1 PHE 214 H 0.05 0.45 -0.50 -0.55 8.34 7.78 3kdaD1 PHE 214 HA -0.04 0.05 0.75 -0.75 4.62 4.62 3kdaD1 PHE 214 HB2 -0.09 0.16 0.18 -0.04 3.15 3.35 3kdaD1 PHE 214 HB3 -0.10 -0.03 0.06 -0.04 3.06 2.95 3kdaD1 PHE 214 HD2 -0.10 0.03 -0.03 -0.04 7.28 7.14 3kdaD1 PHE 214 HE2 -0.20 -0.02 -0.05 -0.04 7.38 7.07 3kdaD1 PHE 214 HZ -0.32 -0.07 -0.02 -0.04 7.32 6.87 3kdaD1 SER 215 H -0.01 0.28 0.07 -0.55 8.46 8.25 3kdaD1 SER 215 HA 0.02 0.17 0.43 -0.75 4.49 4.36 3kdaD1 SER 215 HB2 -0.00 -0.04 0.15 -0.04 3.95 4.02 3kdaD1 SER 215 HB3 -0.01 0.19 0.11 -0.04 3.93 4.18 3kdaD1 GLU 216 H 0.01 0.20 0.18 -0.55 8.60 8.44 3kdaD1 GLU 216 HA 0.02 0.13 0.43 -0.75 4.29 4.11 3kdaD1 GLU 216 HB2 0.00 -0.02 0.11 -0.04 2.09 2.14 3kdaD1 GLU 216 HB3 0.01 0.05 0.06 -0.04 1.99 2.07 3kdaD1 GLU 216 HG2 0.01 -0.03 0.15 -0.04 2.34 2.43 3kdaD1 GLU 216 HG3 0.01 0.04 0.07 -0.04 2.34 2.42 3kdaD1 ARG 217 H -0.01 0.09 -0.14 -0.55 8.46 7.84 3kdaD1 ARG 217 HA -0.04 0.12 0.42 -0.75 4.34 4.09 3kdaD1 ARG 217 HB2 -0.03 0.04 0.08 -0.04 1.90 1.95 3kdaD1 ARG 217 HB3 -0.03 -0.05 0.07 -0.04 1.80 1.75 3kdaD1 ARG 217 HG2 -0.06 0.05 -0.04 -0.04 1.67 1.58 3kdaD1 ARG 217 HG3 -0.09 0.01 -0.29 -0.04 1.67 1.26 3kdaD1 ARG 217 HD2 -0.08 -0.05 0.08 -0.04 3.22 3.13 3kdaD1 ARG 217 HD3 -0.06 0.01 0.01 -0.04 3.22 3.15 3kdaD1 LEU 218 H -0.00 0.06 -0.20 -0.55 8.37 7.67 3kdaD1 LEU 218 HA -0.08 0.08 0.41 -0.75 4.35 4.01 3kdaD1 LEU 218 HB2 0.02 -0.00 0.14 -0.04 1.64 1.75 3kdaD1 LEU 218 HB3 0.09 0.07 0.10 -0.04 1.64 1.86 3kdaD1 LEU 218 HG 0.28 -0.01 -0.16 -0.04 1.64 1.71 3kdaD1 LEU 218 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.90 3kdaD1 LEU 218 HD23 0.03 0.01 0.01 -0.04 0.89 0.90 3kdaD1 LEU 219 H 0.05 0.62 -0.21 -0.55 8.37 8.28 3kdaD1 LEU 219 HA 0.09 0.02 0.41 -0.75 4.35 4.10 3kdaD1 LEU 219 HB2 0.02 0.09 0.08 -0.04 1.64 1.79 3kdaD1 LEU 219 HB3 0.00 -0.04 -0.01 -0.04 1.64 1.54 3kdaD1 LEU 219 HG 0.09 0.06 -0.13 -0.04 1.64 1.61 3kdaD1 LEU 219 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 3kdaD1 LEU 219 HD23 -0.14 -0.02 -0.06 -0.04 0.89 0.63 3kdaD1 ASP 220 H -0.01 0.53 -0.21 -0.55 8.40 8.16 3kdaD1 ASP 220 HA -0.01 -0.04 0.43 -0.75 4.63 4.26 3kdaD1 ASP 220 HB2 -0.06 0.15 0.23 -0.04 2.71 2.99 3kdaD1 ASP 220 HB3 -0.06 -0.03 0.01 -0.04 2.70 2.57 3kdaD1 LEU 221 H -0.13 0.52 -0.14 -0.55 8.37 8.07 3kdaD1 LEU 221 HA -0.31 0.06 0.40 -0.75 4.35 3.74 3kdaD1 LEU 221 HB2 -0.31 0.07 0.21 -0.04 1.64 1.57 3kdaD1 LEU 221 HB3 -0.69 -0.01 0.02 -0.04 1.64 0.92 3kdaD1 LEU 221 HG -0.23 0.12 0.08 -0.04 1.64 1.58 3kdaD1 LEU 221 HD13 -0.34 -0.04 0.01 -0.04 0.93 0.52 3kdaD1 LEU 221 HD23 -0.41 0.06 0.06 -0.04 0.89 0.56 3kdaD1 TYR 222 H -0.03 0.55 -0.03 -0.55 8.29 8.22 3kdaD1 TYR 222 HA 0.17 -0.02 0.49 -0.75 4.56 4.45 3kdaD1 TYR 222 HB2 -0.10 0.05 0.15 -0.04 3.06 3.12 3kdaD1 TYR 222 HB3 -0.19 0.15 0.08 -0.04 2.98 2.98 3kdaD1 TYR 222 HD2 -0.04 -0.00 -0.03 -0.04 7.15 7.03 3kdaD1 TYR 222 HE2 -0.27 -0.14 -0.03 -0.04 6.85 6.37 3kdaD1 ALA 223 H 0.08 0.63 -0.17 -0.55 8.40 8.39 3kdaD1 ALA 223 HA 0.32 0.01 0.33 -0.75 4.34 4.24 3kdaD1 ALA 223 HB3 0.11 -0.01 0.05 -0.04 1.41 1.52 3kdaD1 ARG 224 H -0.00 0.64 -0.12 -0.55 8.46 8.43 3kdaD1 ARG 224 HA -0.01 -0.03 0.35 -0.75 4.34 3.89 3kdaD1 ARG 224 HB2 -0.12 0.19 0.18 -0.04 1.90 2.11 3kdaD1 ARG 224 HB3 -0.10 -0.01 -0.03 -0.04 1.80 1.62 3kdaD1 ARG 224 HG2 -0.05 -0.04 0.03 -0.04 1.67 1.57 3kdaD1 ARG 224 HG3 -0.03 -0.08 0.04 -0.04 1.67 1.55 3kdaD1 ARG 224 HD2 -0.11 0.08 -0.06 -0.04 3.22 3.09 3kdaD1 ARG 224 HD3 -0.09 -0.00 -0.01 -0.04 3.22 3.07 3kdaD1 SER 225 H 0.02 0.40 -0.31 -0.55 8.46 8.02 3kdaD1 SER 225 HA -0.01 0.06 0.44 -0.75 4.49 4.24 3kdaD1 SER 225 HB2 0.07 0.04 0.10 -0.04 3.95 4.12 3kdaD1 SER 225 HB3 0.23 0.10 0.14 -0.04 3.93 4.36 3kdaD1 TYR 226 H 0.27 0.54 -0.03 -0.55 8.29 8.52 3kdaD1 TYR 226 HA -0.10 0.08 0.37 -0.75 4.56 4.15 3kdaD1 TYR 226 HB2 -0.21 -0.03 0.05 -0.04 3.06 2.83 3kdaD1 TYR 226 HB3 -0.14 0.05 0.06 -0.04 2.98 2.90 3kdaD1 TYR 226 HD2 -0.20 0.08 0.05 -0.04 7.15 7.05 3kdaD1 TYR 226 HE2 0.05 -0.03 -0.07 -0.04 6.85 6.75 3kdaD1 ALA 227 H -0.04 0.37 -0.51 -0.55 8.40 7.68 3kdaD1 ALA 227 HA -0.42 0.01 0.49 -0.75 4.34 3.66 3kdaD1 ALA 227 HB3 -0.10 -0.02 0.06 -0.04 1.41 1.31 3kdaD1 LYS 228 H -0.13 0.39 -0.27 -0.55 8.42 7.86 3kdaD1 LYS 228 HA -0.10 0.06 0.51 -0.75 4.32 4.04 3kdaD1 LYS 228 HB2 -0.32 -0.01 0.15 -0.04 1.87 1.65 3kdaD1 LYS 228 HB3 -0.24 -0.08 0.09 -0.04 1.79 1.52 3kdaD1 LYS 228 HG2 -0.07 -0.04 0.10 -0.04 1.46 1.42 3kdaD1 LYS 228 HG3 -0.08 0.27 0.22 -0.04 1.46 1.83 3kdaD1 LYS 228 HD2 0.01 -0.07 0.04 -0.04 1.69 1.63 3kdaD1 LYS 228 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.63 3kdaD1 LYS 228 HE2 -0.28 -0.12 0.04 -0.04 2.99 2.58 3kdaD1 LYS 228 HE3 0.09 0.02 0.01 -0.04 2.99 3.08 3kdaD1 PRO 229 HA -0.09 0.09 0.34 -0.51 4.44 4.27 3kdaD1 PRO 229 HB2 0.02 -0.00 0.13 -0.04 2.28 2.38 3kdaD1 PRO 229 HB3 -0.01 0.03 0.13 -0.04 2.02 2.12 3kdaD1 PRO 229 HG2 -0.01 0.03 0.14 -0.04 2.03 2.15 3kdaD1 PRO 229 HG3 -0.03 0.07 0.16 -0.04 2.03 2.18 3kdaD1 PRO 229 HD2 -0.02 0.07 0.26 -0.04 3.68 3.94 3kdaD1 PRO 229 HD3 -0.06 0.20 0.32 -0.04 3.65 4.07 3kdaD1 HIS 230 H -0.02 0.14 -0.14 -0.55 8.41 7.84 3kdaD1 HIS 230 HA -0.00 0.05 0.48 -0.75 4.63 4.40 3kdaD1 HIS 230 HB2 0.03 0.02 0.12 -0.04 3.26 3.39 3kdaD1 HIS 230 HB3 0.01 -0.03 0.10 -0.04 3.20 3.24 3kdaD1 HIS 230 HD2 0.06 0.06 -0.19 -0.04 6.97 6.86 3kdaD1 HIS 230 HE1 0.02 -0.00 -0.04 -0.04 7.75 7.69 3kdaD1 SER 231 H -0.51 0.17 -0.30 -0.55 8.46 7.27 3kdaD1 SER 231 HA -0.03 0.29 0.72 -0.75 4.49 4.71 3kdaD1 SER 231 HB2 -0.22 0.11 0.13 -0.04 3.95 3.93 3kdaD1 SER 231 HB3 -0.06 -0.19 0.12 -0.04 3.93 3.76 3kdaD1 LEU 232 H -0.21 0.60 -0.07 -0.55 8.37 8.14 3kdaD1 LEU 232 HA -0.39 0.02 0.54 -0.75 4.35 3.76 3kdaD1 LEU 232 HB2 -0.29 0.18 0.09 -0.04 1.64 1.58 3kdaD1 LEU 232 HB3 -0.15 0.01 0.13 -0.04 1.64 1.59 3kdaD1 LEU 232 HG -0.01 -0.11 -0.13 -0.04 1.64 1.35 3kdaD1 LEU 232 HD13 -0.43 -0.02 -0.02 -0.04 0.93 0.42 3kdaD1 LEU 232 HD23 -0.08 -0.01 0.01 -0.04 0.89 0.77 3kdaD1 ASN 233 H -0.09 0.56 -0.08 -0.55 8.53 8.37 3kdaD1 ASN 233 HA -0.01 -0.03 0.49 -0.75 4.76 4.45 3kdaD1 ASN 233 HB2 -0.00 -0.02 0.12 -0.04 2.88 2.93 3kdaD1 ASN 233 HB3 0.00 0.12 0.16 -0.04 2.79 3.04 3kdaD1 ASN 233 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.94 3kdaD1 ASN 233 HD22 0.01 -0.05 0.06 -0.04 7.74 7.72 3kdaD1 ALA 234 H -0.04 0.57 -0.19 -0.55 8.40 8.20 3kdaD1 ALA 234 HA -0.34 -0.05 0.36 -0.75 4.34 3.55 3kdaD1 ALA 234 HB3 0.22 0.07 0.10 -0.04 1.41 1.76 3kdaD1 SER 235 H -0.15 0.63 -0.31 -0.55 8.46 8.08 3kdaD1 SER 235 HA 0.23 -0.05 0.34 -0.75 4.49 4.26 3kdaD1 SER 235 HB2 -0.90 0.22 0.16 -0.04 3.95 3.38 3kdaD1 SER 235 HB3 -0.01 -0.17 0.04 -0.04 3.93 3.75 3kdaD1 PHE 236 H -0.41 0.43 -0.22 -0.55 8.34 7.59 3kdaD1 PHE 236 HA 0.05 0.01 0.63 -0.75 4.62 4.56 3kdaD1 PHE 236 HB2 -0.13 0.04 0.15 -0.04 3.15 3.17 3kdaD1 PHE 236 HB3 -0.12 0.22 0.21 -0.04 3.06 3.33 3kdaD1 PHE 236 HD2 -0.64 -0.04 -0.05 -0.04 7.28 6.50 3kdaD1 PHE 236 HE2 -1.03 -0.03 -0.15 -0.04 7.38 6.12 3kdaD1 PHE 236 HZ -0.32 -0.01 -0.09 -0.04 7.32 6.85 3kdaD1 GLU 237 H -0.19 0.58 -0.05 -0.55 8.60 8.39 3kdaD1 GLU 237 HA -0.12 -0.01 0.47 -0.75 4.29 3.88 3kdaD1 GLU 237 HB2 -1.53 0.16 0.13 -0.04 2.09 0.81 3kdaD1 GLU 237 HB3 -0.95 -0.11 0.04 -0.04 1.99 0.92 3kdaD1 GLU 237 HG2 -0.26 0.24 0.01 -0.04 2.34 2.29 3kdaD1 GLU 237 HG3 -0.43 -0.01 -0.06 -0.04 2.34 1.80 3kdaD1 TYR 238 H -0.00 0.47 -0.29 -0.55 8.29 7.92 3kdaD1 TYR 238 HA 0.16 0.11 0.49 -0.75 4.56 4.57 3kdaD1 TYR 238 HB2 0.04 0.17 0.12 -0.04 3.06 3.35 3kdaD1 TYR 238 HB3 0.02 -0.10 0.02 -0.04 2.98 2.88 3kdaD1 TYR 238 HD2 0.16 0.07 0.03 -0.04 7.15 7.37 3kdaD1 TYR 238 HE2 0.20 0.01 -0.09 -0.04 6.85 6.93 3kdaD1 TYR 239 H 0.49 0.34 -0.27 -0.55 8.29 8.30 3kdaD1 TYR 239 HA 0.23 0.00 0.63 -0.75 4.56 4.67 3kdaD1 TYR 239 HB2 0.25 0.22 -0.01 -0.04 3.06 3.48 3kdaD1 TYR 239 HB3 0.17 0.00 0.03 -0.04 2.98 3.14 3kdaD1 TYR 239 HD2 0.12 0.10 0.13 -0.04 7.15 7.45 3kdaD1 TYR 239 HE2 0.12 0.00 0.02 -0.04 6.85 6.95 3kdaD1 ARG 240 H 0.18 0.52 0.00 -0.55 8.46 8.60 3kdaD1 ARG 240 HA 0.10 0.08 0.56 -0.75 4.34 4.33 3kdaD1 ARG 240 HB2 0.03 0.01 0.16 -0.04 1.90 2.06 3kdaD1 ARG 240 HB3 0.05 -0.08 0.12 -0.04 1.80 1.85 3kdaD1 ARG 240 HG2 0.08 0.19 0.12 -0.04 1.67 2.02 3kdaD1 ARG 240 HG3 0.12 0.23 0.08 -0.04 1.67 2.05 3kdaD1 ARG 240 HD2 0.02 -0.09 -0.03 -0.04 3.22 3.08 3kdaD1 ARG 240 HD3 0.03 -0.10 0.01 -0.04 3.22 3.12 3kdaD1 ALA 241 H 0.09 0.42 -0.53 -0.55 8.40 7.84 3kdaD1 ALA 241 HA 0.06 0.10 0.80 -0.75 4.34 4.54 3kdaD1 ALA 241 HB3 0.11 0.01 -0.06 -0.04 1.41 1.43 3kdaD1 LEU 242 H 0.01 0.55 -0.38 -0.55 8.37 8.01 3kdaD1 LEU 242 HA -0.26 0.01 0.32 -0.75 4.35 3.67 3kdaD1 LEU 242 HB2 -0.28 0.08 0.23 -0.04 1.64 1.63 3kdaD1 LEU 242 HB3 -0.12 0.12 0.19 -0.04 1.64 1.79 3kdaD1 LEU 242 HG -0.35 -0.05 -0.18 -0.04 1.64 1.02 3kdaD1 LEU 242 HD13 -1.39 -0.03 0.06 -0.04 0.93 -0.47 3kdaD1 LEU 242 HD23 -0.65 0.00 0.02 -0.04 0.89 0.22 3kdaD1 ASN 243 H 0.00 0.26 -0.12 -0.55 8.53 8.13 3kdaD1 ASN 243 HA 0.06 0.06 0.41 -0.75 4.76 4.53 3kdaD1 ASN 243 HB2 0.04 0.06 0.07 -0.04 2.88 3.01 3kdaD1 ASN 243 HB3 0.06 0.02 -0.01 -0.04 2.79 2.81 3kdaD1 ASN 243 HD21 0.07 0.02 -0.01 -0.04 7.03 7.07 3kdaD1 ASN 243 HD22 0.05 0.04 0.01 -0.04 7.74 7.81 3kdaD1 GLU 244 H 0.02 0.17 -0.28 -0.55 8.60 7.96 3kdaD1 GLU 244 HA 0.03 0.07 0.54 -0.75 4.29 4.17 3kdaD1 GLU 244 HB2 0.03 0.03 0.12 -0.04 2.09 2.23 3kdaD1 GLU 244 HB3 0.04 0.13 0.16 -0.04 1.99 2.28 3kdaD1 GLU 244 HG2 0.04 -0.07 -0.11 -0.04 2.34 2.15 3kdaD1 GLU 244 HG3 0.03 0.02 0.07 -0.04 2.34 2.42 3kdaD1 SER 245 H -0.03 0.58 -0.03 -0.55 8.46 8.43 3kdaD1 SER 245 HA 0.01 -0.09 0.54 -0.75 4.49 4.19 3kdaD1 SER 245 HB2 -0.21 0.19 0.23 -0.04 3.95 4.13 3kdaD1 SER 245 HB3 -0.10 0.03 0.12 -0.04 3.93 3.94 3kdaD1 VAL 246 H -0.10 0.63 -0.07 -0.55 8.24 8.16 3kdaD1 VAL 246 HA -0.08 0.17 0.28 -0.75 4.13 3.75 3kdaD1 VAL 246 HB 0.03 0.16 0.11 -0.04 2.12 2.39 3kdaD1 VAL 246 HG13 0.04 -0.04 -0.26 -0.04 0.97 0.67 3kdaD1 VAL 246 HG23 -0.21 0.02 -0.12 -0.04 0.95 0.60 3kdaD1 ARG 247 H 0.02 0.48 -0.20 -0.55 8.46 8.21 3kdaD1 ARG 247 HA 0.04 0.02 0.43 -0.75 4.34 4.08 3kdaD1 ARG 247 HB2 0.03 0.08 0.20 -0.04 1.90 2.17 3kdaD1 ARG 247 HB3 0.03 -0.03 0.04 -0.04 1.80 1.80 3kdaD1 ARG 247 HG2 0.05 -0.04 0.02 -0.04 1.67 1.65 3kdaD1 ARG 247 HG3 0.05 0.22 0.08 -0.04 1.67 1.98 3kdaD1 ARG 247 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 3kdaD1 ARG 247 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.16 3kdaD1 GLN 248 H 0.03 0.58 -0.04 -0.55 8.47 8.50 3kdaD1 GLN 248 HA 0.04 0.03 0.50 -0.75 4.36 4.17 3kdaD1 GLN 248 HB2 0.05 0.11 0.24 -0.04 2.15 2.51 3kdaD1 GLN 248 HB3 0.06 -0.04 0.02 -0.04 2.02 2.02 3kdaD1 GLN 248 HG2 0.04 0.01 0.05 -0.04 2.40 2.45 3kdaD1 GLN 248 HG3 0.04 0.17 0.09 -0.04 2.39 2.64 3kdaD1 GLN 248 HE21 0.05 -0.16 -0.06 -0.04 6.97 6.76 3kdaD1 GLN 248 HE22 0.04 0.10 -0.03 -0.04 7.69 7.76 3kdaD1 ASN 249 H 0.06 0.62 -0.15 -0.55 8.53 8.52 3kdaD1 ASN 249 HA 0.22 -0.03 0.39 -0.75 4.76 4.59 3kdaD1 ASN 249 HB2 0.05 0.19 0.20 -0.04 2.88 3.28 3kdaD1 ASN 249 HB3 0.16 -0.05 0.05 -0.04 2.79 2.92 3kdaD1 ASN 249 HD21 0.04 -0.12 0.04 -0.04 7.03 6.95 3kdaD1 ASN 249 HD22 -0.09 0.35 0.06 -0.04 7.74 8.02 3kdaD1 ALA 250 H 0.06 0.38 -0.34 -0.55 8.40 7.95 3kdaD1 ALA 250 HA 0.04 0.01 0.42 -0.75 4.34 4.06 3kdaD1 ALA 250 HB3 0.04 0.03 0.11 -0.04 1.41 1.54 3kdaD1 GLU 251 H 0.05 0.31 -0.24 -0.55 8.60 8.18 3kdaD1 GLU 251 HA 0.03 0.08 0.59 -0.75 4.29 4.23 3kdaD1 GLU 251 HB2 0.03 -0.03 0.11 -0.04 2.09 2.15 3kdaD1 GLU 251 HB3 0.04 0.12 0.18 -0.04 1.99 2.29 3kdaD1 GLU 251 HG2 0.02 -0.04 -0.00 -0.04 2.34 2.27 3kdaD1 GLU 251 HG3 0.02 0.03 -0.18 -0.04 2.34 2.17 3kdaD1 LEU 252 H 0.09 0.38 0.03 -0.55 8.37 8.32 3kdaD1 LEU 252 HA 0.04 0.04 0.31 -0.75 4.35 3.98 3kdaD1 LEU 252 HB2 0.22 0.00 0.09 -0.04 1.64 1.91 3kdaD1 LEU 252 HB3 0.00 0.02 0.01 -0.04 1.64 1.63 3kdaD1 LEU 252 HG 0.06 0.19 0.06 -0.04 1.64 1.92 3kdaD1 LEU 252 HD13 0.03 -0.04 -0.08 -0.04 0.93 0.79 3kdaD1 LEU 252 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 3kdaD1 ALA 253 H 0.14 0.50 -0.34 -0.55 8.40 8.15 3kdaD1 ALA 253 HA 0.21 0.14 0.31 -0.75 4.34 4.25 3kdaD1 ALA 253 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 3kdaD1 LYS 254 H 0.03 0.38 -0.58 -0.55 8.42 7.70 3kdaD1 LYS 254 HA -0.01 0.02 0.54 -0.75 4.32 4.10 3kdaD1 LYS 254 HB2 0.01 0.07 0.04 -0.04 1.87 1.95 3kdaD1 LYS 254 HB3 0.00 -0.10 0.10 -0.04 1.79 1.75 3kdaD1 LYS 254 HG2 -0.00 -0.07 0.06 -0.04 1.46 1.41 3kdaD1 LYS 254 HG3 0.01 0.20 0.13 -0.04 1.46 1.77 3kdaD1 LYS 254 HD2 0.01 -0.01 0.05 -0.04 1.69 1.69 3kdaD1 LYS 254 HD3 0.00 -0.08 0.04 -0.04 1.68 1.60 3kdaD1 LYS 254 HE2 0.01 0.08 0.13 -0.04 2.99 3.18 3kdaD1 LYS 254 HE3 0.01 -0.06 0.05 -0.04 2.99 2.95 3kdaD1 THR 255 H 0.03 0.44 -0.25 -0.55 8.28 7.96 3kdaD1 THR 255 HA 0.01 0.07 0.95 -0.75 4.39 4.66 3kdaD1 THR 255 HB 0.01 0.09 0.17 -0.04 4.32 4.55 3kdaD1 THR 255 HG23 0.00 0.03 -0.05 -0.04 1.22 1.15 3kdaD1 ARG 256 H 0.01 0.06 0.08 -0.55 8.46 8.06 3kdaD1 ARG 256 HA 0.05 0.19 0.47 -0.75 4.34 4.30 3kdaD1 ARG 256 HB2 0.00 -0.02 0.07 -0.04 1.90 1.91 3kdaD1 ARG 256 HB3 0.01 -0.09 -0.02 -0.04 1.80 1.66 3kdaD1 ARG 256 HG2 0.03 -0.04 -0.12 -0.04 1.67 1.50 3kdaD1 ARG 256 HG3 0.02 0.15 -0.24 -0.04 1.67 1.56 3kdaD1 ARG 256 HD2 -0.01 0.03 -0.10 -0.04 3.22 3.09 3kdaD1 ARG 256 HD3 0.00 -0.08 -0.07 -0.04 3.22 3.04 3kdaD1 LEU 257 H 0.11 0.81 0.43 -0.55 8.37 9.17 3kdaD1 LEU 257 HA 0.04 0.09 0.72 -0.75 4.35 4.44 3kdaD1 LEU 257 HB2 0.09 -0.06 0.08 -0.04 1.64 1.71 3kdaD1 LEU 257 HB3 0.04 -0.05 -0.00 -0.04 1.64 1.59 3kdaD1 LEU 257 HG 0.27 0.14 0.03 -0.04 1.64 2.04 3kdaD1 LEU 257 HD13 0.19 -0.04 -0.11 -0.04 0.93 0.93 3kdaD1 LEU 257 HD23 0.06 0.01 -0.11 -0.04 0.89 0.81 3kdaD1 GLN 258 H 0.00 0.12 0.20 -0.55 8.47 8.25 3kdaD1 GLN 258 HA 0.01 0.11 0.84 -0.75 4.36 4.56 3kdaD1 GLN 258 HB2 -0.00 0.02 0.06 -0.04 2.15 2.18 3kdaD1 GLN 258 HB3 0.00 -0.01 0.07 -0.04 2.02 2.03 3kdaD1 GLN 258 HG2 0.01 0.17 -0.15 -0.04 2.40 2.39 3kdaD1 GLN 258 HG3 -0.00 -0.03 -0.02 -0.04 2.39 2.30 3kdaD1 GLN 258 HE21 0.01 -0.04 -0.08 -0.04 6.97 6.82 3kdaD1 GLN 258 HE22 0.01 0.08 -0.12 -0.04 7.69 7.62 3kdaD1 MET 259 H -0.01 -0.05 0.06 -0.55 8.47 7.92 3kdaD1 MET 259 HA -0.00 0.16 0.61 -0.75 4.52 4.53 3kdaD1 MET 259 HB2 -0.03 0.40 0.11 -0.04 2.15 2.59 3kdaD1 MET 259 HB3 -0.04 0.02 0.11 -0.04 2.03 2.09 3kdaD1 MET 259 HG2 -0.01 0.01 -0.42 -0.04 2.63 2.16 3kdaD1 MET 259 HG3 -0.05 -0.00 -0.30 -0.04 2.56 2.16 3kdaD1 MET 259 HE3 -0.06 0.05 0.03 -0.04 2.10 2.08 3kdaD1 PRO 260 HA 0.10 0.11 0.60 -0.51 4.44 4.74 3kdaD1 PRO 260 HB2 0.01 -0.04 0.12 -0.04 2.28 2.32 3kdaD1 PRO 260 HB3 0.06 -0.01 0.08 -0.04 2.02 2.12 3kdaD1 PRO 260 HG2 -0.05 0.04 0.11 -0.04 2.03 2.09 3kdaD1 PRO 260 HG3 0.00 0.00 0.12 -0.04 2.03 2.12 3kdaD1 PRO 260 HD2 -0.01 0.45 0.39 -0.04 3.68 4.47 3kdaD1 PRO 260 HD3 -0.00 0.11 0.30 -0.04 3.65 4.01 3kdaD1 THR 261 H 0.13 0.55 0.44 -0.55 8.28 8.86 3kdaD1 THR 261 HA 0.07 0.00 1.09 -0.75 4.39 4.80 3kdaD1 THR 261 HB -0.01 0.00 0.05 -0.04 4.32 4.32 3kdaD1 THR 261 HG23 -0.11 -0.05 -0.17 -0.04 1.22 0.85 3kdaD1 MET 262 H -0.30 0.72 0.47 -0.55 8.47 8.82 3kdaD1 MET 262 HA -0.33 0.37 1.04 -0.75 4.52 4.85 3kdaD1 MET 262 HB2 -1.80 0.02 -0.04 -0.04 2.15 0.29 3kdaD1 MET 262 HB3 -0.88 -0.04 0.09 -0.04 2.03 1.16 3kdaD1 MET 262 HG2 -0.17 -0.02 -0.28 -0.04 2.63 2.12 3kdaD1 MET 262 HG3 -0.25 0.04 -0.03 -0.04 2.56 2.27 3kdaD1 MET 262 HE3 -0.09 -0.04 -0.31 -0.04 2.10 1.62 3kdaD1 THR 263 H -0.13 0.54 0.42 -0.55 8.28 8.56 3kdaD1 THR 263 HA 0.01 0.40 1.17 -0.75 4.39 5.22 3kdaD1 THR 263 HB 0.04 -0.05 -0.02 -0.04 4.32 4.25 3kdaD1 THR 263 HG23 0.03 0.03 -0.15 -0.04 1.22 1.08 3kdaD1 LEU 264 H 0.05 0.55 0.43 -0.55 8.37 8.85 3kdaD1 LEU 264 HA 0.05 0.28 0.94 -0.75 4.35 4.87 3kdaD1 LEU 264 HB2 0.02 -0.06 0.04 -0.04 1.64 1.60 3kdaD1 LEU 264 HB3 0.02 -0.04 0.00 -0.04 1.64 1.58 3kdaD1 LEU 264 HG 0.01 0.02 -0.37 -0.04 1.64 1.27 3kdaD1 LEU 264 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 3kdaD1 LEU 264 HD23 0.09 0.05 -0.04 -0.04 0.89 0.95 3kdaD1 ALA 265 H 0.04 0.53 0.35 -0.55 8.40 8.78 3kdaD1 ALA 265 HA 0.02 0.04 0.77 -0.75 4.34 4.42 3kdaD1 ALA 265 HB3 0.07 -0.02 0.04 -0.04 1.41 1.46 3kdaD1 GLY 266 H 0.00 0.09 0.23 -0.55 8.43 8.21 3kdaD1 GLY 266 HA2 0.00 0.08 0.79 -0.51 4.01 4.38 3kdaD1 GLY 266 HA3 -0.00 0.31 0.31 -0.51 4.01 4.11 3kdaD1 GLY 267 H 0.01 0.68 0.22 -0.55 8.43 8.79 3kdaD1 GLY 267 HA2 0.02 0.06 0.65 -0.51 4.01 4.22 3kdaD1 GLY 267 HA3 0.02 -0.02 0.11 -0.51 4.01 3.61 3kdaD1 GLY 268 H 0.01 0.54 0.07 -0.55 8.43 8.50 3kdaD1 GLY 268 HA2 0.00 0.16 0.56 -0.51 4.01 4.23 3kdaD1 GLY 268 HA3 0.01 -0.08 0.18 -0.51 4.01 3.61 3kdaD1 ALA 269 H -0.01 0.10 0.04 -0.55 8.40 7.98 3kdaD1 ALA 269 HA -0.03 0.05 0.39 -0.75 4.34 3.99 3kdaD1 ALA 269 HB3 -0.03 0.04 0.06 -0.04 1.41 1.44 3kdaD1 GLY 270 H -0.06 0.16 0.12 -0.55 8.43 8.09 3kdaD1 GLY 270 HA2 -0.14 0.08 0.35 -0.51 4.01 3.80 3kdaD1 GLY 270 HA3 -0.06 0.13 0.34 -0.51 4.01 3.90 3kdaD1 GLY 271 H -0.02 0.49 -0.36 -0.55 8.43 7.99 3kdaD1 GLY 271 HA2 -0.00 0.03 0.42 -0.51 4.01 3.95 3kdaD1 GLY 271 HA3 0.00 0.12 0.21 -0.51 4.01 3.84 3kdaD1 MET 272 H 0.04 -0.01 0.24 -0.55 8.47 8.18 3kdaD1 MET 272 HA 0.03 0.19 0.64 -0.75 4.52 4.63 3kdaD1 MET 272 HB2 0.10 -0.04 0.14 -0.04 2.15 2.31 3kdaD1 MET 272 HB3 0.16 -0.07 0.04 -0.04 2.03 2.11 3kdaD1 MET 272 HG2 0.03 0.05 0.01 -0.04 2.63 2.67 3kdaD1 MET 272 HG3 0.08 -0.10 -0.03 -0.04 2.56 2.47 3kdaD1 MET 272 HE3 -0.24 -0.02 -0.12 -0.04 2.10 1.69 3kdaD1 GLY 273 H 0.05 0.43 -0.04 -0.55 8.43 8.33 3kdaD1 GLY 273 HA2 0.05 0.07 0.19 -0.51 4.01 3.81 3kdaD1 GLY 273 HA3 0.06 0.06 0.37 -0.51 4.01 3.99 3kdaD1 THR 274 H 0.07 0.21 0.17 -0.55 8.28 8.18 3kdaD1 THR 274 HA 0.05 0.07 0.22 -0.75 4.39 3.97 3kdaD1 THR 274 HB 0.02 0.02 0.07 -0.04 4.32 4.39 3kdaD1 THR 274 HG23 0.03 0.01 0.01 -0.04 1.22 1.23 3kdaD1 PHE 275 H 0.23 0.42 -0.32 -0.55 8.34 8.12 3kdaD1 PHE 275 HA 0.03 0.06 0.29 -0.75 4.62 4.24 3kdaD1 PHE 275 HB2 0.06 0.04 0.08 -0.04 3.15 3.28 3kdaD1 PHE 275 HB3 0.10 0.07 0.04 -0.04 3.06 3.23 3kdaD1 PHE 275 HD2 0.03 0.01 -0.27 -0.04 7.28 7.01 3kdaD1 PHE 275 HE2 -0.00 -0.00 -0.08 -0.04 7.38 7.26 3kdaD1 PHE 275 HZ 0.14 -0.03 -0.09 -0.04 7.32 7.30 3kdaD1 GLN 276 H 0.23 0.26 -0.39 -0.55 8.47 8.02 3kdaD1 GLN 276 HA 0.24 0.05 0.18 -0.75 4.36 4.08 3kdaD1 GLN 276 HB2 0.16 -0.07 0.01 -0.04 2.15 2.21 3kdaD1 GLN 276 HB3 0.09 0.02 -0.09 -0.04 2.02 2.00 3kdaD1 GLN 276 HG2 0.09 0.12 -0.05 -0.04 2.40 2.52 3kdaD1 GLN 276 HG3 0.10 0.05 -0.14 -0.04 2.39 2.35 3kdaD1 GLN 276 HE21 0.11 0.31 -0.05 -0.04 6.97 7.29 3kdaD1 GLN 276 HE22 0.14 0.04 -0.12 -0.04 7.69 7.72 3kdaD1 LEU 277 H 0.03 0.15 -0.24 -0.55 8.37 7.76 3kdaD1 LEU 277 HA -0.01 0.08 0.36 -0.75 4.35 4.02 3kdaD1 LEU 277 HB2 -0.03 -0.05 -0.05 -0.04 1.64 1.46 3kdaD1 LEU 277 HB3 -0.01 0.04 -0.00 -0.04 1.64 1.62 3kdaD1 LEU 277 HG -0.03 0.05 -0.34 -0.04 1.64 1.27 3kdaD1 LEU 277 HD13 -0.05 0.01 -0.21 -0.04 0.93 0.64 3kdaD1 LEU 277 HD23 -0.05 0.00 -0.09 -0.04 0.89 0.72 3kdaD1 GLU 278 H -0.06 0.43 -0.21 -0.55 8.60 8.22 3kdaD1 GLU 278 HA -0.06 0.07 0.32 -0.75 4.29 3.86 3kdaD1 GLU 278 HB2 -0.15 0.01 0.06 -0.04 2.09 1.97 3kdaD1 GLU 278 HB3 -0.11 -0.00 -0.02 -0.04 1.99 1.82 3kdaD1 GLU 278 HG2 -0.03 0.11 0.03 -0.04 2.34 2.41 3kdaD1 GLU 278 HG3 -0.04 -0.05 -0.05 -0.04 2.34 2.17 3kdaD1 GLN 279 H -0.31 0.60 -0.14 -0.55 8.47 8.08 3kdaD1 GLN 279 HA -0.14 0.06 0.55 -0.75 4.36 4.07 3kdaD1 GLN 279 HB2 -0.72 -0.05 0.08 -0.04 2.15 1.42 3kdaD1 GLN 279 HB3 -0.20 0.08 0.10 -0.04 2.02 1.96 3kdaD1 GLN 279 HG2 -0.02 0.04 -0.28 -0.04 2.40 2.10 3kdaD1 GLN 279 HG3 0.04 -0.02 -0.00 -0.04 2.39 2.37 3kdaD1 GLN 279 HE21 0.11 0.32 0.05 -0.04 6.97 7.41 3kdaD1 GLN 279 HE22 0.11 -0.05 -0.05 -0.04 7.69 7.66 3kdaD1 MET 280 H -0.03 0.44 -0.16 -0.55 8.47 8.18 3kdaD1 MET 280 HA 0.08 -0.00 0.27 -0.75 4.52 4.11 3kdaD1 MET 280 HB2 0.03 0.00 0.07 -0.04 2.15 2.21 3kdaD1 MET 280 HB3 0.01 0.05 0.06 -0.04 2.03 2.11 3kdaD1 MET 280 HG2 0.01 -0.03 -0.14 -0.04 2.63 2.42 3kdaD1 MET 280 HG3 0.03 0.04 -0.20 -0.04 2.56 2.39 3kdaD1 MET 280 HE3 0.13 -0.01 -0.08 -0.04 2.10 2.10 3kdaD1 LYS 281 H -0.00 0.47 -0.34 -0.55 8.42 7.99 3kdaD1 LYS 281 HA 0.02 0.11 0.41 -0.75 4.32 4.09 3kdaD1 LYS 281 HB2 -0.02 0.15 0.07 -0.04 1.87 2.03 3kdaD1 LYS 281 HB3 -0.01 -0.02 0.00 -0.04 1.79 1.71 3kdaD1 LYS 281 HG2 -0.01 0.02 0.01 -0.04 1.46 1.44 3kdaD1 LYS 281 HG3 -0.02 0.10 -0.02 -0.04 1.46 1.48 3kdaD1 LYS 281 HD2 -0.03 -0.05 -0.06 -0.04 1.69 1.51 3kdaD1 LYS 281 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 3kdaD1 LYS 281 HE2 -0.02 0.04 -0.02 -0.04 2.99 2.95 3kdaD1 LYS 281 HE3 -0.03 -0.05 -0.11 -0.04 2.99 2.76 3kdaD1 ALA 282 H 0.05 0.42 -0.40 -0.55 8.40 7.92 3kdaD1 ALA 282 HA -0.04 0.09 0.57 -0.75 4.34 4.20 3kdaD1 ALA 282 HB3 -0.05 -0.00 0.09 -0.04 1.41 1.41 3kdaD1 TYR 283 H 0.21 0.36 -0.30 -0.55 8.29 8.01 3kdaD1 TYR 283 HA 0.03 0.21 0.87 -0.75 4.56 4.92 3kdaD1 TYR 283 HB2 0.01 0.01 0.09 -0.04 3.06 3.14 3kdaD1 TYR 283 HB3 0.08 -0.06 -0.02 -0.04 2.98 2.93 3kdaD1 TYR 283 HD2 0.00 0.15 -0.07 -0.04 7.15 7.19 3kdaD1 TYR 283 HE2 -0.16 -0.04 -0.09 -0.04 6.85 6.52 3kdaD1 ALA 284 H 0.10 0.51 0.09 -0.55 8.40 8.55 3kdaD1 ALA 284 HA 0.07 0.20 1.03 -0.75 4.34 4.89 3kdaD1 ALA 284 HB3 0.05 -0.02 -0.14 -0.04 1.41 1.26 3kdaD1 GLU 285 H 0.03 0.65 0.23 -0.55 8.60 8.97 3kdaD1 GLU 285 HA 0.01 0.10 0.57 -0.75 4.29 4.21 3kdaD1 GLU 285 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 3kdaD1 GLU 285 HB3 0.02 0.07 0.16 -0.04 1.99 2.20 3kdaD1 GLU 285 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 3kdaD1 GLU 285 HG3 0.01 -0.01 -0.17 -0.04 2.34 2.12 3kdaD1 ASP 286 H 0.03 0.19 -0.20 -0.55 8.40 7.87 3kdaD1 ASP 286 HA 0.02 0.14 0.79 -0.75 4.63 4.83 3kdaD1 ASP 286 HB2 0.02 0.02 -0.11 -0.04 2.71 2.61 3kdaD1 ASP 286 HB3 0.04 0.13 -0.06 -0.04 2.70 2.77 3kdaD1 VAL 287 H 0.01 0.30 0.03 -0.55 8.24 8.04 3kdaD1 VAL 287 HA 0.01 0.33 1.08 -0.75 4.13 4.80 3kdaD1 VAL 287 HB 0.00 0.00 -0.31 -0.04 2.12 1.78 3kdaD1 VAL 287 HG13 0.00 0.01 -0.20 -0.04 0.97 0.75 3kdaD1 VAL 287 HG23 -0.04 -0.05 -0.30 -0.04 0.95 0.52 3kdaD1 GLU 288 H -0.08 0.61 0.40 -0.55 8.60 8.98 3kdaD1 GLU 288 HA -0.08 0.15 0.80 -0.75 4.29 4.40 3kdaD1 GLU 288 HB2 -0.12 -0.02 0.13 -0.04 2.09 2.04 3kdaD1 GLU 288 HB3 -0.01 0.05 0.01 -0.04 1.99 2.00 3kdaD1 GLU 288 HG2 -0.09 0.14 0.18 -0.04 2.34 2.53 3kdaD1 GLU 288 HG3 -0.15 -0.06 -0.12 -0.04 2.34 1.97 3kdaD1 GLY 289 H -0.23 0.24 0.20 -0.55 8.43 8.10 3kdaD1 GLY 289 HA2 -0.19 0.28 1.08 -0.51 4.01 4.67 3kdaD1 GLY 289 HA3 -0.13 -0.07 0.26 -0.51 4.01 3.56 3kdaD1 HIS 290 H -0.02 0.58 0.32 -0.55 8.41 8.74 3kdaD1 HIS 290 HA -0.01 0.15 0.75 -0.75 4.63 4.77 3kdaD1 HIS 290 HB2 -0.02 -0.05 0.05 -0.04 3.26 3.20 3kdaD1 HIS 290 HB3 -0.01 0.03 0.00 -0.04 3.20 3.18 3kdaD1 HIS 290 HD2 -0.06 0.03 -0.14 -0.04 6.97 6.75 3kdaD1 HIS 290 HE1 0.01 0.00 -0.04 -0.04 7.75 7.68 3kdaD1 VAL 291 H 0.08 0.26 0.12 -0.55 8.24 8.15 3kdaD1 VAL 291 HA 0.05 0.22 0.84 -0.75 4.13 4.48 3kdaD1 VAL 291 HB 0.04 0.03 0.06 -0.04 2.12 2.20 3kdaD1 VAL 291 HG13 0.03 -0.01 -0.31 -0.04 0.97 0.63 3kdaD1 VAL 291 HG23 0.03 0.01 -0.31 -0.04 0.95 0.64 3kdaD1 LEU 292 H 0.03 0.67 0.30 -0.55 8.37 8.81 3kdaD1 LEU 292 HA 0.01 0.26 0.86 -0.75 4.35 4.73 3kdaD1 LEU 292 HB2 0.00 -0.07 0.16 -0.04 1.64 1.69 3kdaD1 LEU 292 HB3 -0.00 0.07 -0.01 -0.04 1.64 1.65 3kdaD1 LEU 292 HG -0.01 0.07 -0.10 -0.04 1.64 1.56 3kdaD1 LEU 292 HD13 0.02 -0.03 -0.29 -0.04 0.93 0.59 3kdaD1 LEU 292 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.68 3kdaD1 PRO 293 HA 0.01 -0.06 0.43 -0.51 4.44 4.31 3kdaD1 PRO 293 HB2 0.01 0.05 -0.01 -0.04 2.28 2.29 3kdaD1 PRO 293 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 3kdaD1 PRO 293 HG2 0.01 0.07 0.09 -0.04 2.03 2.16 3kdaD1 PRO 293 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 3kdaD1 PRO 293 HD2 0.01 0.09 0.23 -0.04 3.68 3.97 3kdaD1 PRO 293 HD3 0.02 0.49 0.35 -0.04 3.65 4.47 3kdaD1 GLY 294 H 0.01 0.12 0.10 -0.55 8.43 8.12 3kdaD1 GLY 294 HA2 0.01 0.01 0.33 -0.51 4.01 3.84 3kdaD1 GLY 294 HA3 0.00 0.17 0.47 -0.51 4.01 4.15 3kdaD1 CYS 295 H 0.01 0.14 -0.07 -0.55 8.50 8.03 3kdaD1 CYS 295 HA 0.02 0.15 0.93 -0.75 4.58 4.92 3kdaD1 CYS 295 HB2 0.00 0.02 0.07 -0.04 2.97 3.02 3kdaD1 CYS 295 HB3 0.00 -0.03 -0.11 -0.04 2.97 2.78 3kdaD1 GLY 296 H 0.06 -0.01 0.07 -0.55 8.43 8.01 3kdaD1 GLY 296 HA2 0.01 0.21 0.33 -0.51 4.01 4.04 3kdaD1 GLY 296 HA3 0.05 0.08 0.36 -0.51 4.01 3.99 3kdaD1 HIS 297 H -0.06 0.80 0.26 -0.55 8.41 8.87 3kdaD1 HIS 297 HA -0.22 -0.04 0.53 -0.75 4.63 4.14 3kdaD1 HIS 297 HB2 -0.42 0.32 0.24 -0.04 3.26 3.36 3kdaD1 HIS 297 HB3 -1.16 0.08 0.19 -0.04 3.20 2.27 3kdaD1 HIS 297 HD2 -3.62 0.01 -0.07 -0.04 6.97 3.25 3kdaD1 HIS 297 HE1 -0.29 0.32 0.26 -0.04 7.75 7.99 3kdaD1 TRP 298 H 0.05 0.06 -0.16 -0.55 7.97 7.37 3kdaD1 TRP 298 HA -0.02 0.21 0.41 -0.75 4.62 4.46 3kdaD1 TRP 298 HB2 0.24 -0.07 0.17 -0.04 3.23 3.53 3kdaD1 TRP 298 HB3 0.21 0.01 0.09 -0.04 3.23 3.49 3kdaD1 TRP 298 HD1 0.09 -0.11 -0.07 -0.04 7.22 7.09 3kdaD1 TRP 298 HE1 -0.11 0.38 0.03 -0.04 10.20 10.46 3kdaD1 TRP 298 HE3 -0.01 -0.06 -0.07 -0.04 7.59 7.41 3kdaD1 TRP 298 HZ2 -0.15 0.11 -0.11 -0.04 7.44 7.24 3kdaD1 TRP 298 HZ3 -0.11 0.09 -0.04 -0.04 7.13 7.03 3kdaD1 TRP 298 HH2 0.26 0.03 -0.06 -0.04 7.19 7.38 3kdaD1 LEU 299 H -0.29 0.47 -0.04 -0.55 8.37 7.96 3kdaD1 LEU 299 HA -0.06 -0.06 -0.02 -0.75 4.35 3.46 3kdaD1 LEU 299 HB2 -0.29 0.08 -0.01 -0.04 1.64 1.37 3kdaD1 LEU 299 HB3 -0.11 0.02 -0.14 -0.04 1.64 1.36 3kdaD1 LEU 299 HG -0.18 0.13 -0.09 -0.04 1.64 1.46 3kdaD1 LEU 299 HD13 -0.07 -0.02 -0.23 -0.04 0.93 0.57 3kdaD1 LEU 299 HD23 -0.05 -0.04 -0.22 -0.04 0.89 0.54 3kdaD1 PRO 300 HA -0.13 0.08 0.27 -0.51 4.44 4.14 3kdaD1 PRO 300 HB2 -0.36 0.06 -0.04 -0.04 2.28 1.90 3kdaD1 PRO 300 HB3 -0.32 0.08 0.02 -0.04 2.02 1.77 3kdaD1 PRO 300 HG2 -0.86 0.02 -0.10 -0.04 2.03 1.05 3kdaD1 PRO 300 HG3 -0.47 0.06 -0.09 -0.04 2.03 1.49 3kdaD1 PRO 300 HD2 -0.35 0.04 -0.19 -0.04 3.68 3.14 3kdaD1 PRO 300 HD3 -0.62 0.08 0.02 -0.04 3.65 3.09 3kdaD1 GLU 301 H -0.06 0.19 -0.28 -0.55 8.60 7.90 3kdaD1 GLU 301 HA -0.20 0.20 0.91 -0.75 4.29 4.45 3kdaD1 GLU 301 HB2 -0.19 -0.01 0.06 -0.04 2.09 1.92 3kdaD1 GLU 301 HB3 -0.53 0.01 -0.06 -0.04 1.99 1.37 3kdaD1 GLU 301 HG2 -0.24 0.02 -0.03 -0.04 2.34 2.05 3kdaD1 GLU 301 HG3 -0.21 0.07 -0.11 -0.04 2.34 2.05 3kdaD1 GLU 302 H 0.02 0.66 0.10 -0.55 8.60 8.83 3kdaD1 GLU 302 HA -0.05 0.07 0.39 -0.75 4.29 3.94 3kdaD1 GLU 302 HB2 0.07 0.03 -0.13 -0.04 2.09 2.02 3kdaD1 GLU 302 HB3 0.06 -0.06 0.03 -0.04 1.99 1.97 3kdaD1 GLU 302 HG2 0.21 0.24 0.14 -0.04 2.34 2.90 3kdaD1 GLU 302 HG3 0.38 0.11 0.09 -0.04 2.34 2.88 3kdaD1 CYS 303 H -0.05 0.51 -0.33 -0.55 8.50 8.09 3kdaD1 CYS 303 HA -0.04 0.15 0.71 -0.75 4.58 4.65 3kdaD1 CYS 303 HB2 -0.03 -0.03 -0.00 -0.04 2.97 2.87 3kdaD1 CYS 303 HB3 -0.03 -0.03 0.06 -0.04 2.97 2.94 3kdaD1 ALA 304 H -0.07 0.29 -0.25 -0.55 8.40 7.82 3kdaD1 ALA 304 HA -0.07 0.10 0.26 -0.75 4.34 3.87 3kdaD1 ALA 304 HB3 -0.10 0.04 0.09 -0.04 1.41 1.40 3kdaD1 ALA 305 H -0.04 0.10 -0.17 -0.55 8.40 7.74 3kdaD1 ALA 305 HA -0.03 0.09 0.25 -0.75 4.34 3.90 3kdaD1 ALA 305 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 3kdaD1 PRO 306 HA -0.03 0.06 0.45 -0.51 4.44 4.41 3kdaD1 PRO 306 HB2 -0.04 0.03 -0.06 -0.04 2.28 2.17 3kdaD1 PRO 306 HB3 -0.03 0.05 0.05 -0.04 2.02 2.04 3kdaD1 PRO 306 HG2 -0.03 0.12 0.01 -0.04 2.03 2.09 3kdaD1 PRO 306 HG3 -0.02 0.07 0.01 -0.04 2.03 2.04 3kdaD1 PRO 306 HD2 -0.03 -0.07 -0.22 -0.04 3.68 3.32 3kdaD1 PRO 306 HD3 -0.03 0.13 0.04 -0.04 3.65 3.75 3kdaD1 MET 307 H -0.03 0.58 -0.25 -0.55 8.47 8.23 3kdaD1 MET 307 HA -0.02 0.00 0.39 -0.75 4.52 4.14 3kdaD1 MET 307 HB2 -0.04 0.03 -0.06 -0.04 2.15 2.04 3kdaD1 MET 307 HB3 -0.02 0.10 -0.09 -0.04 2.03 1.98 3kdaD1 MET 307 HG2 0.03 -0.02 -0.15 -0.04 2.63 2.45 3kdaD1 MET 307 HG3 -0.02 -0.07 -0.14 -0.04 2.56 2.29 3kdaD1 MET 307 HE3 0.16 0.02 -0.26 -0.04 2.10 1.99 3kdaD1 ASN 308 H -0.01 0.74 -0.12 -0.55 8.53 8.59 3kdaD1 ASN 308 HA 0.03 0.00 0.36 -0.75 4.76 4.40 3kdaD1 ASN 308 HB2 -0.01 0.10 0.15 -0.04 2.88 3.09 3kdaD1 ASN 308 HB3 0.01 -0.03 -0.03 -0.04 2.79 2.70 3kdaD1 ASN 308 HD21 -0.05 -0.12 -0.33 -0.04 7.03 6.49 3kdaD1 ASN 308 HD22 -0.02 0.00 -0.14 -0.04 7.74 7.54 3kdaD1 ARG 309 H -0.01 0.57 -0.14 -0.55 8.46 8.33 3kdaD1 ARG 309 HA 0.00 0.00 0.38 -0.75 4.34 3.97 3kdaD1 ARG 309 HB2 -0.01 0.00 0.08 -0.04 1.90 1.93 3kdaD1 ARG 309 HB3 -0.02 0.00 0.14 -0.04 1.80 1.87 3kdaD1 ARG 309 HG2 -0.01 -0.02 -0.04 -0.04 1.67 1.56 3kdaD1 ARG 309 HG3 -0.02 0.00 -0.21 -0.04 1.67 1.40 3kdaD1 ARG 309 HD2 -0.00 0.00 -0.04 -0.04 3.22 3.14 3kdaD1 ARG 309 HD3 0.00 -0.10 0.04 -0.04 3.22 3.12 3kdaD1 LEU 310 H -0.03 0.65 -0.16 -0.55 8.37 8.28 3kdaD1 LEU 310 HA -0.03 0.01 0.33 -0.75 4.35 3.91 3kdaD1 LEU 310 HB2 -0.04 0.08 0.10 -0.04 1.64 1.74 3kdaD1 LEU 310 HB3 -0.07 -0.02 -0.06 -0.04 1.64 1.45 3kdaD1 LEU 310 HG -0.12 0.06 0.05 -0.04 1.64 1.59 3kdaD1 LEU 310 HD13 -0.17 -0.03 -0.12 -0.04 0.93 0.58 3kdaD1 LEU 310 HD23 -0.43 -0.01 -0.04 -0.04 0.89 0.37 3kdaD1 VAL 311 H 0.02 0.57 -0.19 -0.55 8.24 8.09 3kdaD1 VAL 311 HA 0.07 0.03 0.38 -0.75 4.13 3.86 3kdaD1 VAL 311 HB 0.03 0.09 0.09 -0.04 2.12 2.29 3kdaD1 VAL 311 HG13 -0.02 -0.00 -0.21 -0.04 0.97 0.69 3kdaD1 VAL 311 HG23 0.05 0.01 -0.07 -0.04 0.95 0.90 3kdaD1 ILE 312 H 0.03 0.65 -0.09 -0.55 8.25 8.28 3kdaD1 ILE 312 HA 0.02 0.06 0.24 -0.75 4.18 3.74 3kdaD1 ILE 312 HB 0.02 -0.01 0.10 -0.04 1.89 1.96 3kdaD1 ILE 312 HG12 0.05 0.01 -0.10 -0.04 1.49 1.41 3kdaD1 ILE 312 HG13 0.03 0.02 0.03 -0.04 1.21 1.25 3kdaD1 ILE 312 HG23 0.03 0.00 -0.18 -0.04 0.93 0.75 3kdaD1 ILE 312 HD13 0.03 -0.03 -0.16 -0.04 0.88 0.68 3kdaD1 ASP 313 H 0.04 0.59 -0.15 -0.55 8.40 8.33 3kdaD1 ASP 313 HA 0.01 0.00 0.35 -0.75 4.63 4.23 3kdaD1 ASP 313 HB2 0.05 0.00 0.10 -0.04 2.71 2.82 3kdaD1 ASP 313 HB3 0.05 0.00 -0.07 -0.04 2.70 2.65 3kdaD1 PHE 314 H 0.19 0.52 -0.24 -0.55 8.34 8.26 3kdaD1 PHE 314 HA 0.02 0.01 0.30 -0.75 4.62 4.20 3kdaD1 PHE 314 HB2 0.04 -0.02 0.07 -0.04 3.15 3.20 3kdaD1 PHE 314 HB3 -0.00 0.08 0.10 -0.04 3.06 3.20 3kdaD1 PHE 314 HD2 0.01 -0.01 -0.16 -0.04 7.28 7.07 3kdaD1 PHE 314 HE2 -0.01 -0.00 -0.19 -0.04 7.38 7.13 3kdaD1 PHE 314 HZ -0.02 -0.06 -0.62 -0.04 7.32 6.58 3kdaD1 LEU 315 H 0.07 0.55 -0.20 -0.55 8.37 8.25 3kdaD1 LEU 315 HA -0.18 0.04 0.39 -0.75 4.35 3.85 3kdaD1 LEU 315 HB2 -0.13 0.07 0.00 -0.04 1.64 1.54 3kdaD1 LEU 315 HB3 -0.37 0.01 -0.05 -0.04 1.64 1.18 3kdaD1 LEU 315 HG 0.05 0.08 -0.05 -0.04 1.64 1.67 3kdaD1 LEU 315 HD13 -0.30 -0.02 -0.16 -0.04 0.93 0.41 3kdaD1 LEU 315 HD23 -0.01 -0.01 -0.18 -0.04 0.89 0.65 3kdaD1 SER 316 H -0.02 0.36 -0.36 -0.55 8.46 7.89 3kdaD1 SER 316 HA -0.20 0.16 0.41 -0.75 4.49 4.10 3kdaD1 SER 316 HB2 -0.11 -0.02 0.07 -0.04 3.95 3.85 3kdaD1 SER 316 HB3 -0.42 -0.06 0.07 -0.04 3.93 3.48 3kdaD1 ARG 317 H -0.09 0.27 -0.51 -0.55 8.46 7.57 3kdaD1 ARG 317 HA 0.01 -0.00 0.54 -0.75 4.34 4.13 3kdaD1 ARG 317 HB2 -0.20 0.13 0.01 -0.04 1.90 1.79 3kdaD1 ARG 317 HB3 -0.07 -0.09 0.05 -0.04 1.80 1.65 3kdaD1 ARG 317 HG2 -0.01 -0.09 0.00 -0.04 1.67 1.53 3kdaD1 ARG 317 HG3 -0.06 0.22 0.06 -0.04 1.67 1.85 3kdaD1 ARG 317 HD2 -0.22 0.08 0.02 -0.04 3.22 3.06 3kdaD1 ARG 317 HD3 -0.03 -0.06 -0.01 -0.04 3.22 3.08 3kdaD1 GLY 318 H 0.01 0.30 -0.44 -0.55 8.43 7.75 3kdaD1 GLY 318 HA2 0.03 0.06 0.65 -0.51 4.01 4.24 3kdaD1 GLY 318 HA3 0.04 0.03 0.24 -0.51 4.01 3.81 3kdaD1 ARG 319 H 0.07 0.05 0.11 -0.55 8.46 8.14 3kdaD1 ARG 319 HA 0.08 0.02 0.47 -0.75 4.34 4.15 3kdaD1 ARG 319 HB2 0.07 -0.00 0.14 -0.04 1.90 2.07 3kdaD1 ARG 319 HB3 0.03 0.01 0.05 -0.04 1.80 1.85 3kdaD1 ARG 319 HG2 0.02 -0.00 0.07 -0.04 1.67 1.71 3kdaD1 ARG 319 HG3 0.04 -0.03 0.13 -0.04 1.67 1.76 3kdaD1 ARG 319 HD2 0.03 0.02 0.06 -0.04 3.22 3.30 3kdaD1 ARG 319 HD3 0.02 -0.01 0.04 -0.04 3.22 3.23 3kdaD1 HIS 320 H -0.09 0.17 0.25 -0.55 8.41 8.19 3kdaD1 HIS 320 HA -0.19 0.12 0.67 -0.75 4.63 4.48 3kdaD1 HIS 320 HB2 -1.10 0.08 0.16 -0.04 3.26 2.37 3kdaD1 HIS 320 HB3 -0.41 0.10 -0.20 -0.04 3.20 2.64 3kdaD1 HIS 320 HD2 -0.46 0.20 -0.10 -0.04 6.97 6.57 3kdaD1 HIS 320 HE1 -0.11 0.03 0.02 -0.04 7.75 7.65 3kdaD1 HIS 321 H -0.18 0.81 0.40 -0.55 8.41 8.89 3kdaD1 HIS 321 HA -0.07 -0.03 0.71 -0.75 4.63 4.49 3kdaD1 HIS 321 HB2 -0.09 -0.11 0.08 -0.04 3.26 3.11 3kdaD1 HIS 321 HB3 -0.12 0.11 0.16 -0.04 3.20 3.30 3kdaD1 HIS 321 HD2 -0.04 0.24 -0.07 -0.04 6.97 7.05 3kdaD1 HIS 321 HE1 -0.02 -0.06 -0.04 -0.04 7.75 7.59 3kdaD1 HIS 322 H -0.18 0.14 0.14 -0.55 8.41 7.97 3kdaD1 HIS 322 HA -0.21 0.25 0.68 -0.75 4.63 4.59 3kdaD1 HIS 322 HB2 -0.24 -0.03 0.12 -0.04 3.26 3.07 3kdaD1 HIS 322 HB3 -0.17 -0.03 0.08 -0.04 3.20 3.03 3kdaD1 HIS 322 HD2 -0.10 -0.06 -0.00 -0.04 6.97 6.77 3kdaD1 HIS 322 HE1 -0.60 0.00 0.00 -0.04 7.75 7.12